 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.09.03  14:04:19
 running on  100 total cores
 distrk:  each k-point on  100 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,   10 groups


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


 INCAR:
 POTCAR:    PAW_PBE Ni 02Aug2007                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Ni 02Aug2007                  
   VRHFIN =Ni:                                                                  
   LEXCH  = PE                                                                  
   EATOM  =  1077.6739 eV,   79.2068 Ry                                         
                                                                                
   TITEL  = PAW_PBE Ni 02Aug2007                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   58.690; ZVAL   =   10.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.430; RWIGS  =    1.286    wigner-seitz radius (au A)           
   ENMAX  =  269.532; ENMIN  =  202.149 eV                                      
   RCLOC  =    1.201    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  544.565                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.357    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.390    radius for radial grids                                 
   RDEPT  =    1.838    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -8206.4253   2.0000                                         
     2  0  0.50      -976.1748   2.0000                                         
     2  1  1.50      -839.0571   6.0000                                         
     3  0  0.50      -105.9991   2.0000                                         
     3  1  1.50       -66.4603   6.0000                                         
     3  2  2.50        -4.6458   9.0000                                         
     4  0  0.50        -4.4926   1.0000                                         
     4  1  1.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -4.6457903     23  2.300                                             
     2     -6.0063729     23  2.300                                             
     0     -4.4925590     23  2.300                                             
     0      5.0102601     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     16.5183231     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 Ni 02Aug2007                  :
 energy of atom  1       EATOM=-1077.6739
 kinetic energy error for atom=    0.0030 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  3       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  4       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Ni  H  C  O                             
  positions in direct lattice
  velocities in cartesian coordinates
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

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

 CHAIN: initializing optimizer
 
 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            0
 
 POSCAR: Ni  H  C  O                             
  positions in direct lattice
  velocities in cartesian coordinates
 


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


 ion  position               nearest neighbor table
   1  0.847  0.383  0.667-  74 1.99  80 2.00  76 2.02  70 2.03  68 2.16   2 2.99   3 3.02
   2  0.189  0.285  0.617-  75 1.97  81 2.00  68 2.01  74 2.07  69 2.14   1 2.99   3 3.07
   3  0.529  0.326  0.722-  86 1.84  69 1.98  76 2.10  82 2.12  70 2.23  75 2.26   1 3.02   2 3.07

   4  0.144  0.717  0.337-  77 1.96  83 1.99  79 2.04  73 2.07  71 2.17   6 2.96   5 3.06
   5  0.797  0.670  0.393-  78 1.86  71 1.92  84 1.96  72 2.04  77 2.38   4 3.06   6 3.06
   6  0.474  0.615  0.281-  79 1.91  85 1.94  72 1.95  73 2.01  78 2.43   4 2.96   5 3.06
   7  0.217  0.455  0.910-  38 1.09
   8  0.557  0.456  0.544-  39 1.09
   9  0.905  0.088  0.544-  40 1.09
  10  0.773  0.552  0.095-  41 1.09
  11  0.449  0.909  0.456-  42 1.09
  12  0.105  0.545  0.451-  43 1.09
  13  0.001  0.450  0.450-  50 1.09
  14  0.344  0.001  0.548-  51 1.09
  15  0.665  0.555  0.001-  52 1.09
  16  0.013  0.993  0.544-  53 1.09
  17  0.668  0.455  0.448-  54 1.09
  18  0.335  0.545  0.002-  55 1.09
  19  0.866  0.384  0.507-  56 1.09
  20  0.209  0.123  0.615-  57 1.09
  21  0.528  0.499  0.880-  58 1.09
  22  0.138  0.870  0.493-  59 1.09
  23  0.801  0.512  0.382-  60 1.09
  24  0.474  0.609  0.124-  61 1.09
  25  0.556  0.297  0.813-  86 0.98
  26  0.134  0.379  0.554-  68 1.34  56 1.42  33 1.43
  27  0.477  0.175  0.618-  69 1.33  57 1.42  34 1.44
  28  0.794  0.448  0.825-  70 1.33  58 1.42  32 1.43
  29  0.865  0.820  0.449-  71 1.35  59 1.42  36 1.43
  30  0.531  0.558  0.376-  72 1.36  60 1.41  37 1.43
  31  0.204  0.620  0.178-  73 1.35  61 1.42  35 1.44
  32  0.992  0.436  0.836-  38 1.40  28 1.43  62 1.48
  33  0.334  0.401  0.565-  39 1.41  26 1.43  63 1.48
  34  0.679  0.164  0.597-  40 1.40  27 1.44  64 1.49
  35  0.001  0.603  0.169-  41 1.40  31 1.44  65 1.49
  36  0.667  0.833  0.439-  42 1.40  29 1.43  66 1.47
  37  0.329  0.567  0.397-  43 1.41  30 1.43  67 1.48
  38  0.066  0.467  0.905-   7 1.09  44 1.40  32 1.40
  39  0.406  0.440  0.534-   8 1.09  45 1.40  33 1.41
  40  0.752  0.094  0.560-   9 1.09  46 1.40  34 1.40
  41  0.927  0.565  0.100-  10 1.09  47 1.40  35 1.40
  42  0.601  0.903  0.466-  11 1.09  48 1.40  36 1.40
  43  0.258  0.535  0.436-  12 1.09  49 1.40  37 1.41
  44  0.954  0.510  0.966-  38 1.40  52 1.42  47 1.47
  45  0.292  0.458  0.492-  39 1.40  50 1.41  49 1.48
  46  0.637  0.034  0.541-  40 1.40  51 1.41  48 1.47
  47  0.040  0.544  0.038-  41 1.40  55 1.41  44 1.47
  48  0.718  0.962  0.505-  42 1.40  53 1.41  46 1.47
  49  0.374  0.495  0.455-  43 1.40  54 1.41  45 1.48
  50  0.094  0.438  0.484-  13 1.09  56 1.38  45 1.41
  51  0.438  0.046  0.560-  14 1.09  57 1.38  46 1.41
  52  0.757  0.520  0.955-  15 1.09  58 1.38  44 1.42
  53  0.915  0.948  0.513-  16 1.09  59 1.38  48 1.41
  54  0.572  0.488  0.435-  17 1.09  60 1.38  49 1.41
  55  0.241  0.560  0.048-  18 1.09  61 1.38  47 1.41
  56  0.018  0.400  0.514-  19 1.09  50 1.38  26 1.42
  57  0.361  0.114  0.598-  20 1.09  51 1.38  27 1.42
  58  0.680  0.490  0.888-  21 1.09  52 1.38  28 1.42
  59  0.987  0.880  0.486-  22 1.09  53 1.38  29 1.42
  60  0.648  0.519  0.398-  23 1.09  54 1.38  30 1.41
  61  0.320  0.596  0.116-  24 1.09  55 1.38  31 1.42
  62  0.129  0.390  0.778-  82 1.26  74 1.30  32 1.48
  63  0.471  0.386  0.609-  80 1.28  75 1.29  33 1.48
  64  0.817  0.222  0.611-  81 1.28  76 1.29  34 1.49
  65  0.855  0.627  0.228-  77 1.28  85 1.29  35 1.49
  66  0.522  0.776  0.405-  83 1.28  78 1.29  36 1.47
  67  0.186  0.606  0.378-  84 1.27  79 1.30  37 1.48
  68  0.047  0.339  0.577-  26 1.34   2 2.01   1 2.16
  69  0.388  0.238  0.657-  27 1.33   3 1.98   2 2.14
  70  0.707  0.424  0.763-  28 1.33   1 2.03   3 2.23
  71  0.947  0.756  0.427-  29 1.35   5 1.92   4 2.17
  72  0.622  0.584  0.338-  30 1.36   6 1.95   5 2.04
  73  0.296  0.659  0.241-  31 1.35   6 2.01   4 2.07
  74  0.079  0.367  0.712-  62 1.30   1 1.99   2 2.07
  75  0.416  0.347  0.636-  63 1.29   2 1.97   3 2.26
  76  0.750  0.286  0.643-  64 1.29   1 2.02   3 2.10
  77  0.894  0.678  0.291-  65 1.28   4 1.96   5 2.38
  78  0.559  0.714  0.397-  66 1.29   5 1.86   6 2.43
  79  0.237  0.625  0.332-  67 1.30   6 1.91   4 2.04
  80  0.643  0.412  0.620-  63 1.28   1 2.00
  81  0.993  0.208  0.590-  64 1.28   2 2.00
  82  0.293  0.375  0.793-  62 1.26   3 2.12
  83  0.354  0.787  0.387-  66 1.28   4 1.99
  84  0.015  0.619  0.405-  67 1.27   5 1.96
  85  0.688  0.596  0.215-  65 1.29   6 1.94
  86  0.653  0.300  0.781-  25 0.98   3 1.84
 

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      3 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.250000  0.000000  0.000000      2.000000
  0.500000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.036393 -0.000028 -0.000328      2.000000
  0.072785 -0.000057 -0.000656      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      3   k-points in BZ     NKDIM =      3   number of bands    NBANDS=    230
   number of dos      NEDOS =    301   number of ions     NIONS =     86
   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=  16473
   dimension x,y,z NGX =    54 NGY =  162 NGZ =  160
   dimension x,y,z NGXF=   108 NGYF=  324 NGZF=  320
   support grid    NGXF=   108 NGYF=  324 NGZF=  320
   ions per type =               6  19  42  19
 NGX,Y,Z   is equivalent  to a cutoff of  13.07, 12.41, 12.34 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  26.14, 24.83, 24.67 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    51 NGY =  161 NGZ =  160
 SYSTEM =  unknown system                          
 POSCAR =  Ni  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.  12.77 40.34 40.09*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    250;   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
 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=  -0.108E-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 =  58.69  1.00 12.01 16.00
  Ionic Valenz
   ZVAL   =  10.00  1.00  4.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00
   NELECT =     361.0000    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 =  0.11E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      32.41       218.75
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.828252  1.565169  9.333614  0.686001
  Thomas-Fermi vector in A             =   1.940596
 
 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           49
 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 :     2787.69
      direct lattice vectors                 reciprocal lattice vectors
     6.869510000  0.000000000  0.000000000     0.145570790 -0.000113315 -0.001311814
     0.016886818 21.693793428  0.000000000     0.000000000  0.046096134  0.026414784
     0.160226308-10.719280388 18.706092365     0.000000000  0.000000000  0.053458519

  length of vectors
     6.869510000 21.693800000 21.560300000     0.145576745  0.053128094  0.053458519


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     2787.69
      direct lattice vectors                 reciprocal lattice vectors
     6.869510000  0.000000000  0.000000000     0.145570790 -0.000113315 -0.001311814
     0.016886818 21.693793428  0.000000000     0.000000000  0.046096134  0.026414784
     0.160226308-10.719280388 18.706092365     0.000000000  0.000000000  0.053458519

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.250
   0.03639270 -0.00002833 -0.00032795       0.500
   0.07278540 -0.00005666 -0.00065591       0.250
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.250
   0.25000000  0.00000000  0.00000000       0.500
   0.50000000  0.00000000  0.00000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.84664359  0.38323689  0.66688600
   0.18927933  0.28493695  0.61666601
   0.52889049  0.32610598  0.72161788
   0.14437764  0.71678962  0.33652332
   0.79688957  0.67027744  0.39266389
   0.47395726  0.61472992  0.28109660
   0.21732882  0.45470162  0.91026041
   0.55731483  0.45647094  0.54438823
   0.90535623  0.08829214  0.54437193
   0.77291829  0.55167249  0.09475170
   0.44907832  0.90918117  0.45554741
   0.10478359  0.54465757  0.45144483
   0.00070158  0.45006472  0.45038706
   0.34399286  0.00104461  0.54778811
   0.66505222  0.55457955  0.00141767
   0.01252328  0.99277600  0.54391366
   0.66754560  0.45517882  0.44768659
   0.33545589  0.54492708  0.00199263
   0.86630761  0.38357778  0.50652740
   0.20899087  0.12312612  0.61500214
   0.52794839  0.49904459  0.87950261
   0.13802896  0.87015039  0.49295908
   0.80065465  0.51194471  0.38161914
   0.47398040  0.60884136  0.12350904
   0.55595859  0.29742381  0.81250488
   0.13421755  0.37916186  0.55447687
   0.47730176  0.17487817  0.61847812
   0.79375019  0.44797208  0.82547133
   0.86490396  0.81972119  0.44915009
   0.53056223  0.55833363  0.37633767
   0.20432092  0.62023510  0.17847712
   0.99222667  0.43559957  0.83592144
   0.33350697  0.40120480  0.56543065
   0.67881032  0.16397537  0.59712398
   0.00065554  0.60291579  0.16928263
   0.66675982  0.83258345  0.43869654
   0.32895235  0.56676652  0.39657177
   0.06629491  0.46688252  0.90536149
   0.40572281  0.43994940  0.53376268
   0.75213503  0.09434197  0.55983953
   0.92701597  0.56488974  0.09959102
   0.60054358  0.90257311  0.46587040
   0.25791438  0.53539128  0.43583846
   0.95441064  0.50988675  0.96635942
   0.29194404  0.45833708  0.49187691
   0.63712381  0.03429528  0.54081089
   0.04037528  0.54400233  0.03804590
   0.71840634  0.96185620  0.50526561
   0.37371421  0.49485786  0.45529332
   0.09423929  0.43788968  0.48359375
   0.43788494  0.04620221  0.56034715
   0.75686734  0.52034388  0.95546215
   0.91545677  0.94821857  0.51307452
   0.57231167  0.48770916  0.43519497
   0.24125931  0.55959100  0.04823355
   0.01803992  0.40019842  0.51410724
   0.36132593  0.11393791  0.59827252
   0.67958699  0.49029543  0.88771545
   0.98655415  0.87978645  0.48563236
   0.64779269  0.51861354  0.39754964
   0.31973330  0.59576973  0.11586401
   0.12945678  0.38987493  0.77764182
   0.47069136  0.38617635  0.60914763
   0.81665454  0.22223586  0.61106795
   0.85530276  0.62651627  0.22839339
   0.52153302  0.77562249  0.40528204
   0.18645502  0.60592870  0.37817606
   0.04744132  0.33881059  0.57738964
   0.38792092  0.23755227  0.65672310
   0.70729436  0.42414781  0.76269840
   0.94671288  0.75561599  0.42739647
   0.62183583  0.58389274  0.33780234
   0.29578623  0.65941749  0.24120760
   0.07879268  0.36710870  0.71176847
   0.41550914  0.34705440  0.63562681
   0.75043995  0.28626323  0.64337951
   0.89401561  0.67835280  0.29072170
   0.55932174  0.71396753  0.39730506
   0.23697781  0.62545840  0.33219734
   0.64255573  0.41152753  0.61985844
   0.99304252  0.20795098  0.58961405
   0.29307233  0.37515453  0.79339734
   0.35449519  0.78721596  0.38702943
   0.01524566  0.61911083  0.40482133
   0.68800080  0.59620384  0.21505297
   0.65283067  0.30045853  0.78076388
 
 position of ions in cartesian coordinates  (Angst):
   5.92935093  1.16532381 12.47483112
   1.40387403 -0.42885263 11.53541133
   3.75434758 -0.66074860 13.49865062
   1.05782780 11.94259820  6.29503635
   5.54847483 10.33178613  7.34520693
   3.31127406 10.32267066  5.25821895
   1.64646861  0.10686633 17.02741537
   3.92341343  4.06713617 10.18337656
   6.30806734 -3.91988396 10.18307166
   5.33406766 10.95219897  1.77243411
   3.17329186 14.84044810  8.52151188
   0.80134281  6.97652497  8.44476873
   0.08458352  4.93578602  8.42498187
   2.45085011 -5.84923284 10.24697494
   4.57817509 12.01573779  0.02651914
   0.18994291 15.70671432 10.17449922
   4.66512887  5.07567724  8.37446672
   2.31393895 11.80017590  0.03727439
   6.03874524  2.89164789  9.47514835
   1.53628362 -3.92130781 11.50428689
   3.77609348  1.39853521 16.45205708
   1.04187038 13.59269617  9.22133817
   5.56989569  7.01534026  7.13860289
   3.28608391 11.88415053  2.31037160
   3.95437032 -2.25721699 15.19879127
   1.01725345  2.28186615 10.37209548
   3.38087881 -2.83586951 11.56930884
   5.59250192  0.86975514 15.44134296
   6.02727457 12.96829633  8.40184311
   3.71443025  8.07830542  7.03980720
   1.44265515 11.54210592  3.33860943
   6.95740353  0.48933082 15.63682367
   2.38840141  2.64264436 10.57699798
   4.76153826 -2.84349153 11.16985627
   0.04180810 11.26494261  3.16661655
   4.66466364 13.35938229  8.20629795
   2.33285358  8.04435191  7.41830808
   0.60836041  0.42362943 16.93577558
   2.88006908  3.82261965  9.98461391
   5.25809330 -3.95444170 10.47240990
   6.39364176 11.18705720  1.86295884
   4.21532641 14.58643902  8.71461482
   1.85061924  6.94279310  8.15283453
   6.71978000  0.70270020 18.07680865
   2.09206395  4.67050349  9.20109495
   4.46395963 -5.05310893 10.11645849
   0.29264081 11.39364947  0.71169009
   5.03229904 15.45022592  9.45154510
   2.64854002  5.85492741  8.51675885
   0.73225672  4.31571134  9.04614931
   3.09861750 -5.00421705 10.48190558
   5.36118490  1.04636590 17.87296319
   6.38695989 15.07066828  9.59761927
   4.00946628  5.91528490  8.14079722
   1.67451122 11.62262263  0.90226128
   0.21305700  3.17096216  9.61693758
   2.57991514 -3.94130553 11.19134106
   4.81894455  1.12069698 16.60568728
   6.86981144 13.88027610  9.08428382
   4.52247403  6.98924901  7.43660023
   2.22503619 11.68252662  2.16736296
   1.02048708  0.12210554 14.54663963
   3.33754177  1.84800577 11.39477187
   5.71167854 -1.72906976 11.43069346
   5.92268537 11.14330166  4.27234789
   3.66071094 12.48186239  7.58124321
   1.35168059  9.09111683  7.07419622
   0.42413305  1.16088557 10.80070395
   2.77406248 -1.88618929 12.28472305
   4.98813255  1.02579687 14.26710674
   6.58469372 11.81079471  7.99491780
   4.33569234  9.04585045  6.31896175
   2.08168975 11.71969493  4.51205173
   0.66151041  0.33433460 13.31440675
   2.96204896  0.71546452 11.89009376
   5.26307512 -0.68642997 12.03511645
   6.19948565 11.59971802  5.43826698
   3.91798162 11.22983982  7.43202508
   1.69171019 10.00764888  6.21411419
   4.52031005  2.28315687 11.59512921
   6.91969883 -1.80899271 11.02937481
   2.14672157 -0.36612373 14.84136400
   2.51051411 12.92902342  7.23980835
   0.18004805  9.09146904  7.57262513
   4.77075348 10.62870981  4.02280069
   4.61479955 -1.85114154 14.60504116
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   75077
 k-point  2 :   0.2500 0.0000 0.0000  plane waves:   75031
 k-point  3 :   0.5000 0.0000 0.0000  plane waves:   75096

 maximum and minimum number of plane-waves per node :      7549     7464

 maximum number of plane-waves:     75096
 maximum index in each direction: 
   IXMAX=   12   IYMAX=   40   IZMAX=   40
   IXMIN=  -13   IYMIN=  -40   IZMIN=  -40

 NGX is ok and might be reduce to  52
 NGY is ok and might be reduce to 162
 WARNING: aliasing errors must be expected set NGZ to 162 to avoid them
 aliasing errors are usually negligible using standard VASP settings
 and one can safely disregard these warnings

 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   147199. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      23342. kBytes
   fftplans  :      10756. kBytes
   grid      :      32482. kBytes
   one-center:        279. kBytes
   wavefun   :      50340. kBytes
 
     INWAV:  cpu time    6.7623: real time    6.7902
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 25   NGY = 81   NGZ = 81
  (NGX  =108   NGY  =324   NGZ  =320)
  gives a total of 164025 points

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


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


 Maximum index for augmentation-charges          711 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.126
 Maximum number of real-space cells 5x 2x 2
 Maximum number of reciprocal cells 2x 4x 4

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0041: real time    0.0041


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


    POTLOK:  cpu time    0.4469: real time    0.4472
    SETDIJ:  cpu time    0.0162: real time    0.0163
    TRIAL :  cpu time    7.2382: real time    7.2511
    CORREC:  cpu time    2.5305: real time    2.5329
    CHARGE:  cpu time    0.5768: real time    0.5773
    --------------------------------------------
      LOOP:  cpu time   10.8316: real time   10.8480

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6055330E+03  (-0.1041825E-06)
 number of electron     360.9999999 magnetization       7.0000002
 augmentation part       53.8852723 magnetization       5.1123559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       214.29922281
  Ewald energy   TEWEN  =     44384.56188289
  -Hartree energ DENC   =    -63339.26850967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1350.88152150
  PAW double counting   =     33333.28931441   -33814.27376486
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3833.35588440
  atomic energy  EATOM  =     21098.33322616
  ---------------------------------------------------
  free energy    TOTEN  =      -605.53299116 eV

  energy without entropy =     -605.53299116  energy(sigma->0) =     -605.53299116


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




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


    POTLOK:  cpu time    0.4430: real time    0.4432
    SETDIJ:  cpu time    0.0156: real time    0.0156
    TRIAL :  cpu time    7.0982: real time    7.1743
    CORREC:  cpu time    2.6069: real time    2.6092
    CHARGE:  cpu time    0.6045: real time    0.6049
    --------------------------------------------
      LOOP:  cpu time   10.7691: real time   10.8484

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1097687E-06  (-0.9216975E-07)
 number of electron     360.9999999 magnetization       7.0000002
 augmentation part       53.8852800 magnetization       5.1123478

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       214.29922281
  Ewald energy   TEWEN  =     44384.56188289
  -Hartree energ DENC   =    -63339.27992167
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1350.88170338
  PAW double counting   =     33333.29808369   -33814.28404973
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3833.34313878
  atomic energy  EATOM  =     21098.33322616
  ---------------------------------------------------
  free energy    TOTEN  =      -605.53299127 eV

  energy without entropy =     -605.53299127  energy(sigma->0) =     -605.53299127


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


  average scaling for gradient   1.0125


 average (electrostatic) potential at core
  the test charge radii are     0.9791  0.5201  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -94.7346       2 -94.8101       3 -94.6416       4 -94.7556       5 -94.1290
       6 -94.1368       7 -40.3812       8 -40.4796       9 -40.5350      10 -40.5442
      11 -40.5978      12 -40.6587      13 -40.6902      14 -40.7048      15 -40.6257
      16 -40.7312      17 -40.7686      18 -40.6724      19 -40.4165      20 -40.4319
      21 -40.3753      22 -40.5409      23 -40.6300      24 -40.5222      25 -41.5580
      26 -58.7203      27 -58.7836      28 -58.6347      29 -58.8849      30 -58.9731
      31 -58.8373      32 -57.4637      33 -57.5449      34 -57.6360      35 -57.7009
      36 -57.6783      37 -57.8646      38 -57.2058      39 -57.2971      40 -57.3548
      41 -57.3499      42 -57.3948      43 -57.4652      44 -57.4152      45 -57.4138
      46 -57.5189      47 -57.4960      48 -57.5244      49 -57.5713      50 -57.3369
      51 -57.3594      52 -57.2819      53 -57.4274      54 -57.4787      55 -57.3618
      56 -57.0902      57 -57.1559      58 -57.0640      59 -57.2514      60 -57.3259
      61 -57.2020      62 -60.1534      63 -60.2298      64 -60.2893      65 -60.2745
      66 -60.2502      67 -60.6165      68 -78.8457      69 -79.0529      70 -78.8017
      71 -79.3000      72 -79.4631      73 -79.1504      74 -79.4443      75 -79.3205
      76 -79.3792      77 -79.2032      78 -79.4104      79 -80.0456      80 -78.9122
      81 -79.0024      82 -78.7078      83 -79.0104      84 -79.3997      85 -79.1293
      86 -77.3710
 
 
 
 E-fermi :  -2.9699     XC(G=0):  -3.3788     alpha+bet : -2.5941


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.0740      1.00000
      2     -25.7160      1.00000
      3     -25.6763      1.00000
      4     -25.5567      1.00000
      5     -25.5524      1.00000
      6     -25.4911      1.00000
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      8     -24.0592      1.00000
      9     -24.0024      1.00000
     10     -23.9493      1.00000
     11     -23.8366      1.00000
     12     -23.7571      1.00000
     13     -23.6639      1.00000
     14     -23.3302      1.00000
     15     -23.2418      1.00000
     16     -23.2205      1.00000
     17     -23.2134      1.00000
     18     -23.1857      1.00000
     19     -21.1255      1.00000
     20     -20.0802      1.00000
     21     -20.0660      1.00000
     22     -19.9934      1.00000
     23     -19.4351      1.00000
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     26     -17.7191      1.00000
     27     -17.6389      1.00000
     28     -17.5497      1.00000
     29     -17.4312      1.00000
     30     -17.4141      1.00000
     31     -17.3216      1.00000
     32     -17.1256      1.00000
     33     -17.1135      1.00000
     34     -17.0365      1.00000
     35     -15.9873      1.00000
     36     -15.8982      1.00000
     37     -15.8050      1.00000
     38     -14.6896      1.00000
     39     -14.5740      1.00000
     40     -14.4738      1.00000
     41     -14.2069      1.00000
     42     -14.1615      1.00000
     43     -14.0641      1.00000
     44     -13.7237      1.00000
     45     -13.5822      1.00000
     46     -13.4995      1.00000
     47     -13.2753      1.00000
     48     -13.2164      1.00000
     49     -13.1408      1.00000
     50     -12.8548      1.00000
     51     -12.6819      1.00000
     52     -12.5099      1.00000
     53     -12.4438      1.00000
     54     -12.2524      1.00000
     55     -12.1062      1.00000
     56     -11.8634      1.00000
     57     -11.7561      1.00000
     58     -11.6357      1.00000
     59     -11.3058      1.00000
     60     -11.2231      1.00000
     61     -11.0333      1.00000
     62     -10.9504      1.00000
     63     -10.8931      1.00000
     64     -10.8421      1.00000
     65     -10.7556      1.00000
     66     -10.7378      1.00000
     67     -10.6389      1.00000
     68     -10.6125      1.00000
     69     -10.5836      1.00000
     70     -10.4848      1.00000
     71     -10.2859      1.00000
     72     -10.2301      1.00000
     73     -10.1853      1.00000
     74     -10.1371      1.00000
     75     -10.0822      1.00000
     76     -10.0103      1.00000
     77      -9.9604      1.00000
     78      -9.8739      1.00000
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     80      -9.7178      1.00000
     81      -9.6849      1.00000
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     83      -9.5048      1.00000
     84      -9.4547      1.00000
     85      -9.4108      1.00000
     86      -9.3455      1.00000
     87      -9.2666      1.00000
     88      -9.2089      1.00000
     89      -8.8640      1.00000
     90      -8.8002      1.00000
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     93      -8.6896      1.00000
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     99      -8.5539      1.00000
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    128      -6.5104      1.00000
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    130      -6.4376      1.00000
    131      -6.3207      1.00000
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    152      -4.9897      1.00000
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    154      -4.9229      1.00000
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    157      -4.8551      1.00000
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    160      -4.7240      1.00000
    161      -4.6942      1.00000
    162      -4.6573      1.00000
    163      -4.5578      1.00000
    164      -4.5441      1.00000
    165      -4.4782      1.00000
    166      -4.4656      1.00000
    167      -4.4034      1.00000
    168      -4.3730      1.00000
    169      -4.1317      1.00000
    170      -3.9722      1.00000
    171      -3.8551      1.00000
    172      -3.7926      1.00000
    173      -3.7421      1.00000
    174      -3.7406      1.00000
    175      -3.6423      1.00000
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    177      -3.5841      1.00000
    178      -3.5467      1.00000
    179      -3.4754      1.00000
    180      -3.4214      1.00000
    181      -3.3058      1.00000
    182      -3.2729      1.00000
    183      -3.1718      1.00000
    184      -3.1593      1.00000
    185      -2.8229      0.00000
    186      -2.3405      0.00000
    187      -2.2637      0.00000
    188      -0.8739      0.00000
    189      -0.6788      0.00000
    190      -0.6258      0.00000
    191      -0.5916      0.00000
    192      -0.5530      0.00000
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    195      -0.0467      0.00000
    196       0.0410      0.00000
    197       0.7693      0.00000
    198       0.8333      0.00000
    199       0.8931      0.00000
    200       0.9160      0.00000
    201       1.0732      0.00000
    202       1.3363      0.00000
    203       1.4049      0.00000
    204       1.4274      0.00000
    205       1.5260      0.00000
    206       1.5353      0.00000
    207       1.6230      0.00000
    208       1.6802      0.00000
    209       1.8322      0.00000
    210       1.8959      0.00000
    211       1.9999      0.00000
    212       2.2321      0.00000
    213       2.3186      0.00000
    214       2.3302      0.00000
    215       2.3801      0.00000
    216       2.3970      0.00000
    217       2.4639      0.00000
    218       2.5206      0.00000
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    221       2.7950      0.00000
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    223       2.9105      0.00000
    224       3.0873      0.00000
    225       3.1651      0.00000
    226       3.1882      0.00000
    227       3.3333      0.00000
    228       3.3734      0.00000
    229       3.4268      0.00000
    230       3.6668      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.0673      1.00000
      2     -25.7003      1.00000
      3     -25.6760      1.00000
      4     -25.5626      1.00000
      5     -25.5584      1.00000
      6     -25.4923      1.00000
      7     -24.1678      1.00000
      8     -24.0655      1.00000
      9     -24.0032      1.00000
     10     -23.9641      1.00000
     11     -23.8484      1.00000
     12     -23.7607      1.00000
     13     -23.6539      1.00000
     14     -23.3221      1.00000
     15     -23.2362      1.00000
     16     -23.2204      1.00000
     17     -23.2030      1.00000
     18     -23.1682      1.00000
     19     -21.1256      1.00000
     20     -20.0733      1.00000
     21     -20.0612      1.00000
     22     -19.9864      1.00000
     23     -19.4312      1.00000
     24     -19.4127      1.00000
     25     -19.3225      1.00000
     26     -17.7082      1.00000
     27     -17.6367      1.00000
     28     -17.5454      1.00000
     29     -17.4474      1.00000
     30     -17.4312      1.00000
     31     -17.3466      1.00000
     32     -17.1260      1.00000
     33     -17.1144      1.00000
     34     -17.0352      1.00000
     35     -15.9841      1.00000
     36     -15.9093      1.00000
     37     -15.8121      1.00000
     38     -14.6972      1.00000
     39     -14.5825      1.00000
     40     -14.4889      1.00000
     41     -14.1855      1.00000
     42     -14.1299      1.00000
     43     -14.0346      1.00000
     44     -13.6919      1.00000
     45     -13.5692      1.00000
     46     -13.4728      1.00000
     47     -13.2805      1.00000
     48     -13.2288      1.00000
     49     -13.1419      1.00000
     50     -12.8519      1.00000
     51     -12.6621      1.00000
     52     -12.5364      1.00000
     53     -12.5005      1.00000
     54     -12.2719      1.00000
     55     -12.1467      1.00000
     56     -11.8381      1.00000
     57     -11.6914      1.00000
     58     -11.5752      1.00000
     59     -11.3053      1.00000
     60     -11.2038      1.00000
     61     -11.0656      1.00000
     62     -10.9400      1.00000
     63     -10.8917      1.00000
     64     -10.8536      1.00000
     65     -10.7833      1.00000
     66     -10.7237      1.00000
     67     -10.6533      1.00000
     68     -10.5695      1.00000
     69     -10.5126      1.00000
     70     -10.4504      1.00000
     71     -10.3182      1.00000
     72     -10.2798      1.00000
     73     -10.1803      1.00000
     74     -10.1014      1.00000
     75     -10.0531      1.00000
     76      -9.9963      1.00000
     77      -9.9091      1.00000
     78      -9.8094      1.00000
     79      -9.7705      1.00000
     80      -9.6943      1.00000
     81      -9.6331      1.00000
     82      -9.5555      1.00000
     83      -9.5084      1.00000
     84      -9.4225      1.00000
     85      -9.4107      1.00000
     86      -9.3725      1.00000
     87      -9.3146      1.00000
     88      -9.2258      1.00000
     89      -9.0053      1.00000
     90      -8.9254      1.00000
     91      -8.8853      1.00000
     92      -8.8595      1.00000
     93      -8.8307      1.00000
     94      -8.7716      1.00000
     95      -8.7471      1.00000
     96      -8.7082      1.00000
     97      -8.6146      1.00000
     98      -8.6010      1.00000
     99      -8.5439      1.00000
    100      -8.4554      1.00000
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    177      -3.5684      1.00000
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    181      -3.3110      1.00000
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    185      -2.8420      0.00000
    186      -2.3529      0.00000
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    189      -0.7154      0.00000
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    196       0.0706      0.00000
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    198       0.9027      0.00000
    199       0.9835      0.00000
    200       1.0713      0.00000
    201       1.2058      0.00000
    202       1.4056      0.00000
    203       1.5057      0.00000
    204       1.5675      0.00000
    205       1.6070      0.00000
    206       1.6517      0.00000
    207       1.7054      0.00000
    208       1.7877      0.00000
    209       1.9014      0.00000
    210       1.9707      0.00000
    211       2.1007      0.00000
    212       2.1601      0.00000
    213       2.2437      0.00000
    214       2.3494      0.00000
    215       2.4528      0.00000
    216       2.5101      0.00000
    217       2.5632      0.00000
    218       2.6404      0.00000
    219       2.6668      0.00000
    220       2.7221      0.00000
    221       2.7880      0.00000
    222       2.8260      0.00000
    223       2.9670      0.00000
    224       3.0147      0.00000
    225       3.0950      0.00000
    226       3.1742      0.00000
    227       3.2423      0.00000
    228       3.3016      0.00000
    229       3.3595      0.00000
    230       3.3941      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.0604      1.00000
      2     -25.6808      1.00000
      3     -25.6756      1.00000
      4     -25.5768      1.00000
      5     -25.5603      1.00000
      6     -25.4932      1.00000
      7     -24.1881      1.00000
      8     -24.0754      1.00000
      9     -24.0045      1.00000
     10     -23.9780      1.00000
     11     -23.8598      1.00000
     12     -23.7647      1.00000
     13     -23.6442      1.00000
     14     -23.3146      1.00000
     15     -23.2311      1.00000
     16     -23.2189      1.00000
     17     -23.1925      1.00000
     18     -23.1526      1.00000
     19     -21.1258      1.00000
     20     -20.0660      1.00000
     21     -20.0564      1.00000
     22     -19.9792      1.00000
     23     -19.4261      1.00000
     24     -19.4159      1.00000
     25     -19.3230      1.00000
     26     -17.6974      1.00000
     27     -17.6342      1.00000
     28     -17.5412      1.00000
     29     -17.4630      1.00000
     30     -17.4477      1.00000
     31     -17.3701      1.00000
     32     -17.1254      1.00000
     33     -17.1174      1.00000
     34     -17.0357      1.00000
     35     -15.9776      1.00000
     36     -15.9226      1.00000
     37     -15.8191      1.00000
     38     -14.7031      1.00000
     39     -14.5882      1.00000
     40     -14.5010      1.00000
     41     -14.1649      1.00000
     42     -14.1036      1.00000
     43     -14.0120      1.00000
     44     -13.6425      1.00000
     45     -13.5701      1.00000
     46     -13.4495      1.00000
     47     -13.2859      1.00000
     48     -13.2457      1.00000
     49     -13.1476      1.00000
     50     -12.8180      1.00000
     51     -12.6866      1.00000
     52     -12.5777      1.00000
     53     -12.4957      1.00000
     54     -12.3394      1.00000
     55     -12.1498      1.00000
     56     -11.8056      1.00000
     57     -11.6119      1.00000
     58     -11.5402      1.00000
     59     -11.3016      1.00000
     60     -11.1591      1.00000
     61     -11.0652      1.00000
     62     -10.9458      1.00000
     63     -10.9000      1.00000
     64     -10.8429      1.00000
     65     -10.8179      1.00000
     66     -10.7048      1.00000
     67     -10.6487      1.00000
     68     -10.5268      1.00000
     69     -10.4446      1.00000
     70     -10.4290      1.00000
     71     -10.3689      1.00000
     72     -10.3537      1.00000
     73     -10.1956      1.00000
     74     -10.1147      1.00000
     75      -9.9766      1.00000
     76      -9.8955      1.00000
     77      -9.8619      1.00000
     78      -9.7854      1.00000
     79      -9.7147      1.00000
     80      -9.6652      1.00000
     81      -9.6242      1.00000
     82      -9.6022      1.00000
     83      -9.5034      1.00000
     84      -9.4499      1.00000
     85      -9.4186      1.00000
     86      -9.3709      1.00000
     87      -9.3632      1.00000
     88      -9.2272      1.00000
     89      -9.1576      1.00000
     90      -9.0903      1.00000
     91      -9.0705      1.00000
     92      -8.9935      1.00000
     93      -8.9634      1.00000
     94      -8.8549      1.00000
     95      -8.7740      1.00000
     96      -8.6921      1.00000
     97      -8.6049      1.00000
     98      -8.5915      1.00000
     99      -8.5431      1.00000
    100      -8.4131      1.00000
    101      -8.3402      1.00000
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    103      -8.1832      1.00000
    104      -8.1221      1.00000
    105      -7.9056      1.00000
    106      -7.7485      1.00000
    107      -7.7058      1.00000
    108      -7.6644      1.00000
    109      -7.6145      1.00000
    110      -7.5929      1.00000
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    113      -7.3937      1.00000
    114      -7.3272      1.00000
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    119      -6.9344      1.00000
    120      -6.8954      1.00000
    121      -6.8464      1.00000
    122      -6.8418      1.00000
    123      -6.7728      1.00000
    124      -6.6547      1.00000
    125      -6.6442      1.00000
    126      -6.6094      1.00000
    127      -6.5628      1.00000
    128      -6.5294      1.00000
    129      -6.4809      1.00000
    130      -6.3018      1.00000
    131      -6.2253      1.00000
    132      -6.1587      1.00000
    133      -6.1297      1.00000
    134      -6.0941      1.00000
    135      -6.0451      1.00000
    136      -6.0012      1.00000
    137      -5.9480      1.00000
    138      -5.9222      1.00000
    139      -5.8076      1.00000
    140      -5.7631      1.00000
    141      -5.6912      1.00000
    142      -5.6628      1.00000
    143      -5.5788      1.00000
    144      -5.4406      1.00000
    145      -5.4024      1.00000
    146      -5.2831      1.00000
    147      -5.2213      1.00000
    148      -5.1674      1.00000
    149      -5.1235      1.00000
    150      -5.0920      1.00000
    151      -5.0618      1.00000
    152      -5.0503      1.00000
    153      -5.0062      1.00000
    154      -4.9208      1.00000
    155      -4.9156      1.00000
    156      -4.8834      1.00000
    157      -4.8207      1.00000
    158      -4.8046      1.00000
    159      -4.7723      1.00000
    160      -4.7343      1.00000
    161      -4.7102      1.00000
    162      -4.6202      1.00000
    163      -4.5691      1.00000
    164      -4.5570      1.00000
    165      -4.5104      1.00000
    166      -4.4308      1.00000
    167      -4.4121      1.00000
    168      -4.3468      1.00000
    169      -4.2052      1.00000
    170      -4.0351      1.00000
    171      -3.8721      1.00000
    172      -3.8537      1.00000
    173      -3.8317      1.00000
    174      -3.7852      1.00000
    175      -3.7107      1.00000
    176      -3.6089      1.00000
    177      -3.5816      1.00000
    178      -3.5215      1.00000
    179      -3.4862      1.00000
    180      -3.4074      1.00000
    181      -3.3482      1.00000
    182      -3.3047      1.00000
    183      -3.2407      1.00000
    184      -3.0895      1.00000
    185      -2.8611      0.00000
    186      -2.3637      0.00000
    187      -2.2712      0.00000
    188      -0.9136      0.00000
    189      -0.7507      0.00000
    190      -0.6567      0.00000
    191      -0.5652      0.00000
    192      -0.5123      0.00000
    193      -0.4177      0.00000
    194      -0.0059      0.00000
    195       0.0101      0.00000
    196       0.1207      0.00000
    197       0.9460      0.00000
    198       0.9913      0.00000
    199       1.0837      0.00000
    200       1.2498      0.00000
    201       1.3664      0.00000
    202       1.4947      0.00000
    203       1.5926      0.00000
    204       1.6589      0.00000
    205       1.7475      0.00000
    206       1.7945      0.00000
    207       1.9666      0.00000
    208       1.9805      0.00000
    209       2.0469      0.00000
    210       2.0962      0.00000
    211       2.1077      0.00000
    212       2.1662      0.00000
    213       2.2194      0.00000
    214       2.2488      0.00000
    215       2.2907      0.00000
    216       2.3072      0.00000
    217       2.4199      0.00000
    218       2.6598      0.00000
    219       2.6722      0.00000
    220       2.7487      0.00000
    221       2.8553      0.00000
    222       2.9066      0.00000
    223       2.9554      0.00000
    224       3.0279      0.00000
    225       3.0966      0.00000
    226       3.1184      0.00000
    227       3.1673      0.00000
    228       3.2026      0.00000
    229       3.2553      0.00000
    230       3.3388      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.0259      1.00000
      2     -25.6262      1.00000
      3     -25.5920      1.00000
      4     -25.5240      1.00000
      5     -25.4487      1.00000
      6     -25.3668      1.00000
      7     -24.1322      1.00000
      8     -24.0402      1.00000
      9     -23.8985      1.00000
     10     -23.8679      1.00000
     11     -23.6717      1.00000
     12     -23.6487      1.00000
     13     -23.6023      1.00000
     14     -23.1828      1.00000
     15     -23.1717      1.00000
     16     -23.1694      1.00000
     17     -23.0862      1.00000
     18     -23.0523      1.00000
     19     -21.0658      1.00000
     20     -20.0755      1.00000
     21     -20.0648      1.00000
     22     -19.9893      1.00000
     23     -19.4236      1.00000
     24     -19.4019      1.00000
     25     -19.3114      1.00000
     26     -17.7051      1.00000
     27     -17.6269      1.00000
     28     -17.5370      1.00000
     29     -17.4211      1.00000
     30     -17.4048      1.00000
     31     -17.3092      1.00000
     32     -17.1189      1.00000
     33     -17.0999      1.00000
     34     -17.0232      1.00000
     35     -15.9709      1.00000
     36     -15.8904      1.00000
     37     -15.7922      1.00000
     38     -14.6677      1.00000
     39     -14.5559      1.00000
     40     -14.4521      1.00000
     41     -14.1757      1.00000
     42     -14.1279      1.00000
     43     -14.0263      1.00000
     44     -13.7021      1.00000
     45     -13.5675      1.00000
     46     -13.4811      1.00000
     47     -13.2546      1.00000
     48     -13.1985      1.00000
     49     -13.1276      1.00000
     50     -12.8311      1.00000
     51     -12.6209      1.00000
     52     -12.4620      1.00000
     53     -12.4006      1.00000
     54     -12.1738      1.00000
     55     -12.0052      1.00000
     56     -11.7700      1.00000
     57     -11.6749      1.00000
     58     -11.5596      1.00000
     59     -11.2643      1.00000
     60     -11.1787      1.00000
     61     -10.9636      1.00000
     62     -10.8597      1.00000
     63     -10.8069      1.00000
     64     -10.7719      1.00000
     65     -10.6954      1.00000
     66     -10.6710      1.00000
     67     -10.5842      1.00000
     68     -10.5605      1.00000
     69     -10.5151      1.00000
     70     -10.3901      1.00000
     71     -10.2320      1.00000
     72     -10.1834      1.00000
     73     -10.1280      1.00000
     74     -10.0516      1.00000
     75     -10.0169      1.00000
     76      -9.9428      1.00000
     77      -9.9146      1.00000
     78      -9.8037      1.00000
     79      -9.7002      1.00000
     80      -9.6631      1.00000
     81      -9.6491      1.00000
     82      -9.5172      1.00000
     83      -9.4498      1.00000
     84      -9.4023      1.00000
     85      -9.3680      1.00000
     86      -9.3020      1.00000
     87      -9.2326      1.00000
     88      -9.1583      1.00000
     89      -8.8361      1.00000
     90      -8.7713      1.00000
     91      -8.7409      1.00000
     92      -8.6936      1.00000
     93      -8.6423      1.00000
     94      -8.6100      1.00000
     95      -8.5948      1.00000
     96      -8.5834      1.00000
     97      -8.5644      1.00000
     98      -8.5058      1.00000
     99      -8.4817      1.00000
    100      -8.3622      1.00000
    101      -8.2043      1.00000
    102      -8.1946      1.00000
    103      -8.1594      1.00000
    104      -8.0875      1.00000
    105      -7.8218      1.00000
    106      -7.7253      1.00000
    107      -7.6697      1.00000
    108      -7.5918      1.00000
    109      -7.5752      1.00000
    110      -7.4846      1.00000
    111      -7.4661      1.00000
    112      -7.4543      1.00000
    113      -7.3594      1.00000
    114      -7.2905      1.00000
    115      -7.1027      1.00000
    116      -7.0025      1.00000
    117      -6.9297      1.00000
    118      -6.8933      1.00000
    119      -6.8208      1.00000
    120      -6.8044      1.00000
    121      -6.7623      1.00000
    122      -6.7106      1.00000
    123      -6.6702      1.00000
    124      -6.5606      1.00000
    125      -6.5180      1.00000
    126      -6.4504      1.00000
    127      -6.3403      1.00000
    128      -6.2776      1.00000
    129      -6.2052      1.00000
    130      -6.1858      1.00000
    131      -6.0716      1.00000
    132      -6.0474      1.00000
    133      -5.9393      1.00000
    134      -5.8471      1.00000
    135      -5.7967      1.00000
    136      -5.7411      1.00000
    137      -5.7105      1.00000
    138      -5.6915      1.00000
    139      -5.5836      1.00000
    140      -5.5212      1.00000
    141      -5.4753      1.00000
    142      -5.4022      1.00000
    143      -5.3256      1.00000
    144      -5.1118      1.00000
    145      -5.1043      1.00000
    146      -4.9963      1.00000
    147      -4.9927      1.00000
    148      -4.9477      1.00000
    149      -4.9086      1.00000
    150      -4.8678      1.00000
    151      -4.7900      1.00000
    152      -4.7413      1.00000
    153      -4.6830      1.00000
    154      -4.6361      1.00000
    155      -4.2546      1.00000
    156      -4.2154      1.00000
    157      -4.1956      1.00000
    158      -4.0612      1.00000
    159      -4.0098      1.00000
    160      -3.9827      1.00000
    161      -3.9346      1.00000
    162      -3.8913      1.00000
    163      -3.8715      1.00000
    164      -3.8508      1.00000
    165      -3.8295      1.00000
    166      -3.7454      1.00000
    167      -3.6980      1.00000
    168      -3.6799      1.00000
    169      -3.6260      1.00000
    170      -3.6116      1.00000
    171      -3.5431      1.00000
    172      -3.3839      1.00000
    173      -3.3527      1.00000
    174      -3.2915      1.00000
    175      -3.2597      1.00000
    176      -3.1767      1.00000
    177      -3.0467      1.00000
    178      -2.7767      0.00000
    179      -2.7440      0.00000
    180      -2.6277      0.00000
    181      -2.3662      0.00000
    182      -2.2235      0.00000
    183      -2.1300      0.00000
    184      -1.9705      0.00000
    185      -1.8724      0.00000
    186      -1.7283      0.00000
    187      -1.7047      0.00000
    188      -0.8604      0.00000
    189      -0.6502      0.00000
    190      -0.6019      0.00000
    191      -0.5459      0.00000
    192      -0.5085      0.00000
    193      -0.4165      0.00000
    194      -0.0690      0.00000
    195      -0.0366      0.00000
    196       0.0487      0.00000
    197       0.7854      0.00000
    198       0.8467      0.00000
    199       0.9009      0.00000
    200       1.0062      0.00000
    201       1.2096      0.00000
    202       1.3702      0.00000
    203       1.4348      0.00000
    204       1.4577      0.00000
    205       1.5477      0.00000
    206       1.5689      0.00000
    207       1.6670      0.00000
    208       1.7180      0.00000
    209       1.8881      0.00000
    210       1.9768      0.00000
    211       2.0541      0.00000
    212       2.2509      0.00000
    213       2.3259      0.00000
    214       2.3585      0.00000
    215       2.3875      0.00000
    216       2.4164      0.00000
    217       2.4915      0.00000
    218       2.5316      0.00000
    219       2.7437      0.00000
    220       2.7686      0.00000
    221       2.8808      0.00000
    222       2.8996      0.00000
    223       2.9588      0.00000
    224       3.1238      0.00000
    225       3.2069      0.00000
    226       3.2131      0.00000
    227       3.3689      0.00000
    228       3.3885      0.00000
    229       3.4537      0.00000
    230       3.6590      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.0190      1.00000
      2     -25.6258      1.00000
      3     -25.5745      1.00000
      4     -25.5259      1.00000
      5     -25.4610      1.00000
      6     -25.3673      1.00000
      7     -24.1537      1.00000
      8     -24.0453      1.00000
      9     -23.9036      1.00000
     10     -23.8815      1.00000
     11     -23.6893      1.00000
     12     -23.6482      1.00000
     13     -23.5937      1.00000
     14     -23.1778      1.00000
     15     -23.1651      1.00000
     16     -23.1577      1.00000
     17     -23.0831      1.00000
     18     -23.0363      1.00000
     19     -21.0659      1.00000
     20     -20.0683      1.00000
     21     -20.0602      1.00000
     22     -19.9822      1.00000
     23     -19.4194      1.00000
     24     -19.4040      1.00000
     25     -19.3118      1.00000
     26     -17.6941      1.00000
     27     -17.6248      1.00000
     28     -17.5329      1.00000
     29     -17.4371      1.00000
     30     -17.4220      1.00000
     31     -17.3343      1.00000
     32     -17.1191      1.00000
     33     -17.1013      1.00000
     34     -17.0219      1.00000
     35     -15.9669      1.00000
     36     -15.9020      1.00000
     37     -15.7993      1.00000
     38     -14.6747      1.00000
     39     -14.5630      1.00000
     40     -14.4669      1.00000
     41     -14.1537      1.00000
     42     -14.0955      1.00000
     43     -13.9965      1.00000
     44     -13.6710      1.00000
     45     -13.5521      1.00000
     46     -13.4559      1.00000
     47     -13.2611      1.00000
     48     -13.2096      1.00000
     49     -13.1283      1.00000
     50     -12.8240      1.00000
     51     -12.6138      1.00000
     52     -12.4826      1.00000
     53     -12.4531      1.00000
     54     -12.1991      1.00000
     55     -12.0471      1.00000
     56     -11.7486      1.00000
     57     -11.6125      1.00000
     58     -11.4987      1.00000
     59     -11.2597      1.00000
     60     -11.1526      1.00000
     61     -11.0014      1.00000
     62     -10.8631      1.00000
     63     -10.8191      1.00000
     64     -10.7758      1.00000
     65     -10.7104      1.00000
     66     -10.6504      1.00000
     67     -10.5795      1.00000
     68     -10.5167      1.00000
     69     -10.4572      1.00000
     70     -10.3568      1.00000
     71     -10.2629      1.00000
     72     -10.2120      1.00000
     73     -10.1038      1.00000
     74     -10.0330      1.00000
     75      -9.9957      1.00000
     76      -9.9348      1.00000
     77      -9.8712      1.00000
     78      -9.7502      1.00000
     79      -9.7084      1.00000
     80      -9.6448      1.00000
     81      -9.5909      1.00000
     82      -9.5069      1.00000
     83      -9.4363      1.00000
     84      -9.3851      1.00000
     85      -9.3525      1.00000
     86      -9.3232      1.00000
     87      -9.2727      1.00000
     88      -9.1715      1.00000
     89      -8.9833      1.00000
     90      -8.9092      1.00000
     91      -8.8695      1.00000
     92      -8.8435      1.00000
     93      -8.8032      1.00000
     94      -8.7532      1.00000
     95      -8.7121      1.00000
     96      -8.6004      1.00000
     97      -8.5459      1.00000
     98      -8.5156      1.00000
     99      -8.4546      1.00000
    100      -8.3479      1.00000
    101      -8.2498      1.00000
    102      -8.1836      1.00000
    103      -8.1506      1.00000
    104      -8.0791      1.00000
    105      -7.7872      1.00000
    106      -7.6919      1.00000
    107      -7.6436      1.00000
    108      -7.5647      1.00000
    109      -7.5221      1.00000
    110      -7.4607      1.00000
    111      -7.4124      1.00000
    112      -7.3987      1.00000
    113      -7.3483      1.00000
    114      -7.2720      1.00000
    115      -7.1147      1.00000
    116      -6.9680      1.00000
    117      -6.8967      1.00000
    118      -6.8596      1.00000
    119      -6.7992      1.00000
    120      -6.7854      1.00000
    121      -6.7526      1.00000
    122      -6.7002      1.00000
    123      -6.6557      1.00000
    124      -6.5535      1.00000
    125      -6.4769      1.00000
    126      -6.4108      1.00000
    127      -6.2911      1.00000
    128      -6.2489      1.00000
    129      -6.1905      1.00000
    130      -6.1078      1.00000
    131      -6.0774      1.00000
    132      -6.0614      1.00000
    133      -5.9927      1.00000
    134      -5.8324      1.00000
    135      -5.8081      1.00000
    136      -5.7689      1.00000
    137      -5.7006      1.00000
    138      -5.6606      1.00000
    139      -5.6368      1.00000
    140      -5.4927      1.00000
    141      -5.4448      1.00000
    142      -5.3716      1.00000
    143      -5.3220      1.00000
    144      -5.1263      1.00000
    145      -5.0650      1.00000
    146      -5.0231      1.00000
    147      -5.0029      1.00000
    148      -4.9512      1.00000
    149      -4.9232      1.00000
    150      -4.8808      1.00000
    151      -4.7995      1.00000
    152      -4.7393      1.00000
    153      -4.6714      1.00000
    154      -4.6287      1.00000
    155      -4.2600      1.00000
    156      -4.2439      1.00000
    157      -4.1942      1.00000
    158      -4.0743      1.00000
    159      -4.0531      1.00000
    160      -4.0213      1.00000
    161      -3.9484      1.00000
    162      -3.9117      1.00000
    163      -3.8731      1.00000
    164      -3.8392      1.00000
    165      -3.7952      1.00000
    166      -3.7457      1.00000
    167      -3.7234      1.00000
    168      -3.7026      1.00000
    169      -3.6239      1.00000
    170      -3.5630      1.00000
    171      -3.5434      1.00000
    172      -3.4295      1.00000
    173      -3.3890      1.00000
    174      -3.3014      1.00000
    175      -3.2657      1.00000
    176      -3.1496      1.00000
    177      -3.0414      1.00000
    178      -2.7728      0.00000
    179      -2.7405      0.00000
    180      -2.6109      0.00000
    181      -2.4013      0.00000
    182      -2.2309      0.00000
    183      -2.1394      0.00000
    184      -1.9832      0.00000
    185      -1.8727      0.00000
    186      -1.7840      0.00000
    187      -1.7069      0.00000
    188      -0.8727      0.00000
    189      -0.6895      0.00000
    190      -0.6129      0.00000
    191      -0.5261      0.00000
    192      -0.4846      0.00000
    193      -0.3964      0.00000
    194      -0.0391      0.00000
    195      -0.0148      0.00000
    196       0.0783      0.00000
    197       0.8693      0.00000
    198       0.9223      0.00000
    199       0.9909      0.00000
    200       1.1761      0.00000
    201       1.3563      0.00000
    202       1.4432      0.00000
    203       1.5638      0.00000
    204       1.5935      0.00000
    205       1.6335      0.00000
    206       1.6618      0.00000
    207       1.7564      0.00000
    208       1.8593      0.00000
    209       1.9495      0.00000
    210       2.0193      0.00000
    211       2.1459      0.00000
    212       2.1757      0.00000
    213       2.2824      0.00000
    214       2.3782      0.00000
    215       2.5002      0.00000
    216       2.5505      0.00000
    217       2.5773      0.00000
    218       2.6551      0.00000
    219       2.6788      0.00000
    220       2.7621      0.00000
    221       2.8095      0.00000
    222       2.8452      0.00000
    223       3.0105      0.00000
    224       3.0794      0.00000
    225       3.1162      0.00000
    226       3.2047      0.00000
    227       3.2668      0.00000
    228       3.3299      0.00000
    229       3.3999      0.00000
    230       3.4592      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.0119      1.00000
      2     -25.6254      1.00000
      3     -25.5505      1.00000
      4     -25.5280      1.00000
      5     -25.4802      1.00000
      6     -25.3676      1.00000
      7     -24.1721      1.00000
      8     -24.0525      1.00000
      9     -23.9090      1.00000
     10     -23.8944      1.00000
     11     -23.7038      1.00000
     12     -23.6507      1.00000
     13     -23.5851      1.00000
     14     -23.1729      1.00000
     15     -23.1587      1.00000
     16     -23.1462      1.00000
     17     -23.0797      1.00000
     18     -23.0214      1.00000
     19     -21.0661      1.00000
     20     -20.0601      1.00000
     21     -20.0563      1.00000
     22     -19.9750      1.00000
     23     -19.4127      1.00000
     24     -19.4088      1.00000
     25     -19.3123      1.00000
     26     -17.6834      1.00000
     27     -17.6225      1.00000
     28     -17.5288      1.00000
     29     -17.4525      1.00000
     30     -17.4385      1.00000
     31     -17.3578      1.00000
     32     -17.1188      1.00000
     33     -17.1040      1.00000
     34     -17.0225      1.00000
     35     -15.9586      1.00000
     36     -15.9168      1.00000
     37     -15.8062      1.00000
     38     -14.6799      1.00000
     39     -14.5676      1.00000
     40     -14.4790      1.00000
     41     -14.1321      1.00000
     42     -14.0689      1.00000
     43     -13.9739      1.00000
     44     -13.6228      1.00000
     45     -13.5486      1.00000
     46     -13.4339      1.00000
     47     -13.2675      1.00000
     48     -13.2249      1.00000
     49     -13.1342      1.00000
     50     -12.7911      1.00000
     51     -12.6496      1.00000
     52     -12.5272      1.00000
     53     -12.4305      1.00000
     54     -12.2673      1.00000
     55     -12.0587      1.00000
     56     -11.7254      1.00000
     57     -11.5354      1.00000
     58     -11.4534      1.00000
     59     -11.2496      1.00000
     60     -11.1042      1.00000
     61     -11.0041      1.00000
     62     -10.8871      1.00000
     63     -10.8153      1.00000
     64     -10.7913      1.00000
     65     -10.7262      1.00000
     66     -10.6263      1.00000
     67     -10.5676      1.00000
     68     -10.4338      1.00000
     69     -10.4058      1.00000
     70     -10.3756      1.00000
     71     -10.2861      1.00000
     72     -10.2745      1.00000
     73     -10.1282      1.00000
     74     -10.0502      1.00000
     75      -9.9260      1.00000
     76      -9.8538      1.00000
     77      -9.8050      1.00000
     78      -9.7355      1.00000
     79      -9.6643      1.00000
     80      -9.6131      1.00000
     81      -9.5788      1.00000
     82      -9.5530      1.00000
     83      -9.4409      1.00000
     84      -9.4135      1.00000
     85      -9.3747      1.00000
     86      -9.3058      1.00000
     87      -9.2956      1.00000
     88      -9.1660      1.00000
     89      -9.1447      1.00000
     90      -9.0791      1.00000
     91      -9.0532      1.00000
     92      -8.9783      1.00000
     93      -8.9352      1.00000
     94      -8.8254      1.00000
     95      -8.7428      1.00000
     96      -8.5805      1.00000
     97      -8.5263      1.00000
     98      -8.5184      1.00000
     99      -8.4248      1.00000
    100      -8.3302      1.00000
    101      -8.2828      1.00000
    102      -8.1796      1.00000
    103      -8.1368      1.00000
    104      -8.0665      1.00000
    105      -7.7693      1.00000
    106      -7.6673      1.00000
    107      -7.6172      1.00000
    108      -7.5222      1.00000
    109      -7.4903      1.00000
    110      -7.4479      1.00000
    111      -7.3887      1.00000
    112      -7.3746      1.00000
    113      -7.3377      1.00000
    114      -7.2669      1.00000
    115      -7.1420      1.00000
    116      -6.9939      1.00000
    117      -6.8783      1.00000
    118      -6.8058      1.00000
    119      -6.7754      1.00000
    120      -6.7622      1.00000
    121      -6.7074      1.00000
    122      -6.6682      1.00000
    123      -6.6452      1.00000
    124      -6.5546      1.00000
    125      -6.4760      1.00000
    126      -6.4431      1.00000
    127      -6.3090      1.00000
    128      -6.2104      1.00000
    129      -6.0965      1.00000
    130      -6.0640      1.00000
    131      -6.0356      1.00000
    132      -5.9891      1.00000
    133      -5.9796      1.00000
    134      -5.8567      1.00000
    135      -5.8327      1.00000
    136      -5.7258      1.00000
    137      -5.6999      1.00000
    138      -5.6871      1.00000
    139      -5.5945      1.00000
    140      -5.5112      1.00000
    141      -5.4736      1.00000
    142      -5.3800      1.00000
    143      -5.2242      1.00000
    144      -5.1493      1.00000
    145      -5.0890      1.00000
    146      -5.0611      1.00000
    147      -5.0184      1.00000
    148      -4.9669      1.00000
    149      -4.9487      1.00000
    150      -4.8861      1.00000
    151      -4.8066      1.00000
    152      -4.7381      1.00000
    153      -4.6623      1.00000
    154      -4.6206      1.00000
    155      -4.2773      1.00000
    156      -4.2477      1.00000
    157      -4.1763      1.00000
    158      -4.1237      1.00000
    159      -4.0848      1.00000
    160      -4.0223      1.00000
    161      -3.9503      1.00000
    162      -3.9277      1.00000
    163      -3.9086      1.00000
    164      -3.8487      1.00000
    165      -3.7947      1.00000
    166      -3.7246      1.00000
    167      -3.7105      1.00000
    168      -3.6834      1.00000
    169      -3.6506      1.00000
    170      -3.5516      1.00000
    171      -3.5318      1.00000
    172      -3.4636      1.00000
    173      -3.4162      1.00000
    174      -3.3288      1.00000
    175      -3.2662      1.00000
    176      -3.1297      1.00000
    177      -3.0368      1.00000
    178      -2.7750      0.00000
    179      -2.7306      0.00000
    180      -2.5988      0.00000
    181      -2.4351      0.00000
    182      -2.2335      0.00000
    183      -2.1573      0.00000
    184      -1.9780      0.00000
    185      -1.8773      0.00000
    186      -1.8223      0.00000
    187      -1.7222      0.00000
    188      -0.8886      0.00000
    189      -0.7287      0.00000
    190      -0.6256      0.00000
    191      -0.5160      0.00000
    192      -0.4681      0.00000
    193      -0.3850      0.00000
    194       0.0106      0.00000
    195       0.0233      0.00000
    196       0.1301      0.00000
    197       0.9679      0.00000
    198       1.0112      0.00000
    199       1.0926      0.00000
    200       1.3920      0.00000
    201       1.4865      0.00000
    202       1.5980      0.00000
    203       1.6688      0.00000
    204       1.7350      0.00000
    205       1.7985      0.00000
    206       1.8378      0.00000
    207       1.9909      0.00000
    208       2.0057      0.00000
    209       2.0590      0.00000
    210       2.1122      0.00000
    211       2.1440      0.00000
    212       2.1859      0.00000
    213       2.2456      0.00000
    214       2.2771      0.00000
    215       2.3047      0.00000
    216       2.3370      0.00000
    217       2.4511      0.00000
    218       2.6983      0.00000
    219       2.7130      0.00000
    220       2.7703      0.00000
    221       2.8743      0.00000
    222       2.9235      0.00000
    223       2.9677      0.00000
    224       3.0704      0.00000
    225       3.1156      0.00000
    226       3.1297      0.00000
    227       3.1861      0.00000
    228       3.2069      0.00000
    229       3.2592      0.00000
    230       3.3170      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
-10.010  -0.198   0.008   0.145   0.221 -10.290  -0.190   0.008
 -0.198  -9.991   0.081   0.024   0.259  -0.190 -10.272   0.078
  0.008   0.081 -10.016   0.266  -0.247   0.008   0.078 -10.295
  0.145   0.024   0.266 -10.103  -0.018   0.138   0.022   0.254
  0.221   0.259  -0.247  -0.018 -10.079   0.212   0.248  -0.237
-10.290  -0.190   0.008   0.138   0.212 -10.515  -0.181   0.008
 -0.190 -10.272   0.078   0.022   0.248  -0.181 -10.498   0.074
  0.008   0.078 -10.295   0.254  -0.237   0.008   0.074 -10.519
  0.138   0.022   0.254 -10.378  -0.017   0.132   0.021   0.243
  0.212   0.248  -0.237  -0.017 -10.356   0.203   0.238  -0.227
 -0.010   0.002   0.003   0.008  -0.021  -0.010   0.002   0.002
 -0.018   0.002   0.005   0.015  -0.035  -0.018   0.002   0.005
  0.005  -0.009  -0.006  -0.000  -0.011   0.005  -0.008  -0.006
 -0.000   0.014  -0.004   0.005   0.002  -0.000   0.014  -0.004
  0.014  -0.000  -0.004  -0.005   0.007   0.013  -0.000  -0.004
  0.003  -0.012  -0.005  -0.001  -0.008   0.003  -0.011  -0.005
 -0.001   0.014  -0.004   0.004   0.003  -0.000   0.014  -0.004
  0.015  -0.001  -0.003  -0.006   0.007   0.014  -0.000  -0.003
 pseudopotential strength for first ion, spin component:           2
 -8.730   0.101   0.016  -0.149  -0.145  -9.071   0.098   0.015
  0.101  -8.834  -0.081  -0.032  -0.120   0.098  -9.171  -0.078
  0.016  -0.081  -8.681  -0.199   0.021   0.015  -0.078  -9.023
 -0.149  -0.032  -0.199  -8.501  -0.017  -0.144  -0.031  -0.193
 -0.145  -0.120   0.021  -0.017  -8.680  -0.141  -0.116   0.021
 -9.071   0.098   0.015  -0.144  -0.141  -9.354   0.095   0.014
  0.098  -9.171  -0.078  -0.031  -0.116   0.095  -9.451  -0.076
  0.015  -0.078  -9.023  -0.193   0.021   0.014  -0.076  -9.308
 -0.144  -0.031  -0.193  -8.851  -0.016  -0.139  -0.029  -0.186
 -0.141  -0.116   0.021  -0.016  -9.022  -0.136  -0.113   0.021
  0.004   0.008  -0.003   0.003  -0.015   0.004   0.007  -0.003
  0.007   0.013  -0.006   0.006  -0.026   0.006   0.012  -0.006
  0.016  -0.000  -0.014   0.001  -0.026   0.015  -0.000  -0.014
  0.001   0.021  -0.009   0.012  -0.002   0.001   0.020  -0.008
  0.020   0.001  -0.006  -0.005   0.007   0.019   0.001  -0.006
  0.018   0.000  -0.017   0.001  -0.030   0.017   0.000  -0.016
  0.001   0.024  -0.010   0.013  -0.003   0.001   0.023  -0.009
  0.023   0.001  -0.007  -0.006   0.007   0.022   0.001  -0.006
 total augmentation occupancy for first ion, spin component:           1
  5.669   0.700   0.533  -1.137  -0.570  -3.455  -1.004  -0.532   1.443   0.951   0.590  -0.042   0.337   0.019   0.102  -0.027
  0.700   4.746   0.096  -0.677  -0.085  -1.024  -2.385   0.059   0.739   0.510   0.355  -0.025   0.198   0.076   0.009  -0.026
  0.533   0.096   5.463  -1.219   0.121  -0.522   0.069  -3.239   1.684  -0.379   0.056  -0.062  -0.158  -0.276   0.034   0.016
 -1.137  -0.677  -1.219   6.673   0.057   1.435   0.727   1.661  -4.718  -0.093  -0.176   0.007   0.020   0.079  -0.057  -0.002
 -0.570  -0.085   0.121   0.057   4.956   0.955   0.499  -0.378  -0.075  -2.826  -0.158  -0.006  -0.292  -0.121  -0.259   0.006
 -3.455  -1.024  -0.522   1.435   0.955   3.000   1.131   0.526  -1.565  -1.095  -0.602   0.086  -0.344  -0.020  -0.114   0.048
 -1.004  -2.385   0.069   0.727   0.499   1.131   1.852  -0.120  -0.755  -0.673  -0.386   0.056  -0.214  -0.095  -0.018   0.032
 -0.532   0.059  -3.239   1.661  -0.378   0.526  -0.120   2.745  -1.838   0.455  -0.020   0.044   0.179   0.285  -0.020  -0.030
  1.443   0.739   1.684  -4.718  -0.075  -1.565  -0.755  -1.838   4.341   0.114   0.192  -0.019  -0.016  -0.104   0.057   0.003
  0.951   0.510  -0.379  -0.093  -2.826  -1.095  -0.673   0.455   0.114   2.380   0.230  -0.023   0.331   0.130   0.244  -0.034
  0.590   0.355   0.056  -0.176  -0.158  -0.602  -0.386  -0.020   0.192   0.230   1.836  -0.370  -0.161   0.041  -0.061   0.043
 -0.042  -0.025  -0.062   0.007  -0.006   0.086   0.056   0.044  -0.019  -0.023  -0.370   0.095   0.044  -0.007   0.011  -0.010
  0.337   0.198  -0.158   0.020  -0.292  -0.344  -0.214   0.179  -0.016   0.331  -0.161   0.044   0.235  -0.042  -0.065  -0.042
  0.019   0.076  -0.276   0.079  -0.121  -0.020  -0.095   0.285  -0.104   0.130   0.041  -0.007  -0.042   0.282   0.018   0.009
  0.102   0.009   0.034  -0.057  -0.259  -0.114  -0.018  -0.020   0.057   0.244  -0.061   0.011  -0.065   0.018   0.303   0.012
 -0.027  -0.026   0.016  -0.002   0.006   0.048   0.032  -0.030   0.003  -0.034   0.043  -0.010  -0.042   0.009   0.012   0.010
 -0.001   0.008   0.028  -0.000   0.021   0.003   0.010  -0.037   0.013  -0.024  -0.008   0.002   0.008  -0.047  -0.003  -0.002
 -0.010   0.003  -0.014   0.011   0.048   0.024  -0.001   0.008  -0.012  -0.046   0.014  -0.002   0.012  -0.003  -0.054  -0.002
 total augmentation occupancy for first ion, spin component:           2
  2.038   1.006   0.446  -1.504  -1.091  -1.220  -0.583  -0.347   0.974   0.586   0.077   0.050   0.088   0.000   0.027   0.017
  1.006   1.441  -0.338  -0.474  -1.102  -0.561  -0.829   0.140   0.328   0.574   0.073   0.045   0.091   0.018   0.031   0.013
  0.446  -0.338   2.356  -2.009   0.691  -0.356   0.130  -1.421   1.238  -0.340  -0.020  -0.023  -0.051  -0.056  -0.019  -0.011
 -1.504  -0.474  -2.009   3.832   0.172   0.983   0.345   1.263  -2.405  -0.129  -0.052  -0.013  -0.019   0.056  -0.011   0.001
 -1.091  -1.102   0.691   0.172   2.065   0.587   0.590  -0.339  -0.146  -1.140  -0.089  -0.058  -0.115  -0.041  -0.044  -0.022
 -1.220  -0.561  -0.356   0.983   0.587   0.665   0.332   0.260  -0.638  -0.320  -0.039  -0.035  -0.049   0.003  -0.014  -0.011
 -0.583  -0.829   0.130   0.345   0.590   0.332   0.408  -0.041  -0.233  -0.312  -0.037  -0.029  -0.050  -0.007  -0.017  -0.008
 -0.347   0.140  -1.421   1.263  -0.339   0.260  -0.041   0.791  -0.792   0.170   0.002   0.013   0.024   0.031   0.009   0.007
  0.974   0.328   1.238  -2.405  -0.146  -0.638  -0.233  -0.792   1.446   0.099   0.034   0.012   0.015  -0.032   0.008  -0.000
  0.586   0.574  -0.340  -0.129  -1.140  -0.320  -0.312   0.170   0.099   0.562   0.041   0.033   0.059   0.021   0.026   0.014
  0.077   0.073  -0.020  -0.052  -0.089  -0.039  -0.037   0.002   0.034   0.041  -0.116   0.055   0.022   0.001   0.009  -0.003
  0.050   0.045  -0.023  -0.013  -0.058  -0.035  -0.029   0.013   0.012   0.033   0.055  -0.012  -0.002   0.002  -0.001   0.002
  0.088   0.091  -0.051  -0.019  -0.115  -0.049  -0.050   0.024   0.015   0.059   0.022  -0.002   0.004   0.005   0.005   0.004
  0.000   0.018  -0.056   0.056  -0.041   0.003  -0.007   0.031  -0.032   0.021   0.001   0.002   0.005  -0.006   0.001  -0.000
  0.027   0.031  -0.019  -0.011  -0.044  -0.014  -0.017   0.009   0.008   0.026   0.009  -0.001   0.005   0.001  -0.008  -0.001
  0.017   0.013  -0.011   0.001  -0.022  -0.011  -0.008   0.007  -0.000   0.014  -0.003   0.002   0.004  -0.000  -0.001  -0.001
  0.001   0.007  -0.011   0.009  -0.006  -0.000  -0.005   0.008  -0.006   0.004   0.000   0.000  -0.000   0.005   0.000   0.000
  0.006   0.001  -0.001  -0.001  -0.003  -0.004  -0.001   0.000   0.001   0.003  -0.001   0.001  -0.001   0.000   0.005   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.317   0.381   8.192   8.890
  2        0.323   0.386   8.191   8.900
  3        0.342   0.414   8.177   8.933
  4        0.315   0.377   8.208   8.901
  5        0.358   0.430   8.313   9.100
  6        0.357   0.412   8.312   9.081
  7        0.642   0.048   0.000   0.691
  8        0.642   0.048   0.000   0.690
  9        0.643   0.048   0.000   0.690
 10        0.644   0.048   0.000   0.692
 11        0.643   0.048   0.000   0.690
 12        0.643   0.048   0.000   0.691
 13        0.648   0.046   0.000   0.694
 14        0.648   0.046   0.000   0.694
 15        0.648   0.046   0.000   0.694
 16        0.647   0.046   0.000   0.693
 17        0.647   0.046   0.000   0.693
 18        0.647   0.046   0.000   0.693
 19        0.641   0.047   0.000   0.688
 20        0.640   0.047   0.000   0.687
 21        0.641   0.046   0.000   0.688
 22        0.641   0.047   0.000   0.688
 23        0.641   0.047   0.000   0.688
 24        0.642   0.047   0.000   0.689
 25        0.625   0.118   0.000   0.743
 26        0.855   1.708   0.000   2.563
 27        0.854   1.708   0.000   2.562
 28        0.856   1.710   0.000   2.566
 29        0.854   1.707   0.000   2.561
 30        0.852   1.702   0.000   2.555
 31        0.852   1.701   0.000   2.553
 32        0.860   1.780   0.000   2.641
 33        0.856   1.777   0.000   2.632
 34        0.857   1.770   0.000   2.627
 35        0.856   1.768   0.000   2.624
 36        0.859   1.785   0.000   2.644
 37        0.856   1.777   0.000   2.632
 38        0.873   1.768   0.000   2.641
 39        0.870   1.762   0.000   2.633
 40        0.871   1.765   0.000   2.635
 41        0.871   1.765   0.000   2.637
 42        0.872   1.767   0.000   2.639
 43        0.870   1.765   0.000   2.635
 44        0.860   1.774   0.000   2.634
 45        0.858   1.776   0.000   2.634
 46        0.860   1.771   0.000   2.631
 47        0.861   1.772   0.000   2.633
 48        0.860   1.774   0.000   2.634
 49        0.860   1.771   0.000   2.631
 50        0.872   1.766   0.000   2.637
 51        0.872   1.768   0.000   2.640
 52        0.871   1.765   0.000   2.636
 53        0.870   1.764   0.000   2.634
 54        0.871   1.765   0.000   2.636
 55        0.872   1.767   0.000   2.639
 56        0.872   1.784   0.000   2.655
 57        0.873   1.782   0.000   2.655
 58        0.872   1.778   0.000   2.650
 59        0.871   1.781   0.000   2.651
 60        0.872   1.783   0.000   2.654
 61        0.872   1.782   0.000   2.655
 62        0.863   1.697   0.000   2.559
 63        0.860   1.691   0.000   2.551
 64        0.861   1.693   0.000   2.554
 65        0.859   1.691   0.000   2.550
 66        0.861   1.702   0.000   2.564
 67        0.860   1.693   0.000   2.553
 68        1.558   3.526   0.000   5.084
 69        1.559   3.523   0.000   5.081
 70        1.562   3.512   0.000   5.074
 71        1.560   3.512   0.000   5.072
 72        1.558   3.509   0.000   5.067
 73        1.558   3.517   0.000   5.075
 74        1.562   3.572   0.000   5.134
 75        1.566   3.569   0.000   5.135
 76        1.565   3.578   0.000   5.143
 77        1.572   3.568   0.000   5.140
 78        1.574   3.568   0.000   5.141
 79        1.566   3.572   0.000   5.137
 80        1.570   3.555   0.000   5.125
 81        1.571   3.554   0.000   5.125
 82        1.575   3.549   0.000   5.125
 83        1.568   3.555   0.000   5.123
 84        1.569   3.556   0.000   5.125
 85        1.569   3.547   0.000   5.116
 86        1.571   3.466   0.000   5.037
------------------------------------------------
tot       80.252 144.242  49.392 273.886
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.010   0.012   1.513   1.534
  2        0.012   0.011   1.448   1.471
  3        0.005   0.010   1.102   1.117
  4        0.012   0.010   1.465   1.486
  5        0.005   0.002   0.036   0.043
  6       -0.003  -0.001  -0.031  -0.035
  7        0.000   0.000   0.000   0.000
  8        0.000   0.000   0.000   0.000
  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        0.001  -0.000   0.000   0.000
 19       -0.000   0.000   0.000  -0.000
 20        0.000  -0.000   0.000   0.000
 21        0.000  -0.000   0.000   0.000
 22       -0.000   0.000   0.000   0.000
 23        0.000  -0.000   0.000   0.000
 24       -0.000   0.000   0.000  -0.000
 25       -0.001   0.001   0.000   0.000
 26       -0.000  -0.002   0.000  -0.003
 27        0.001   0.002   0.000   0.003
 28        0.000  -0.001   0.000  -0.001
 29       -0.000  -0.007   0.000  -0.007
 30        0.000   0.006   0.000   0.007
 31       -0.001  -0.006   0.000  -0.006
 32        0.002   0.007   0.000   0.009
 33        0.002   0.012   0.000   0.014
 34        0.002   0.004   0.000   0.006
 35        0.000   0.006   0.000   0.006
 36        0.001   0.008   0.000   0.009
 37        0.001  -0.000   0.000   0.000
 38        0.000   0.000   0.000   0.001
 39       -0.000  -0.003   0.000  -0.003
 40        0.000   0.001   0.000   0.001
 41       -0.000  -0.004   0.000  -0.005
 42       -0.000  -0.005   0.000  -0.006
 43        0.000   0.002   0.000   0.002
 44       -0.000  -0.008   0.000  -0.009
 45        0.001   0.009   0.000   0.009
 46       -0.000  -0.009   0.000  -0.010
 47        0.000   0.005   0.000   0.006
 48        0.000   0.005   0.000   0.006
 49       -0.000  -0.005   0.000  -0.005
 50       -0.000  -0.003   0.000  -0.003
 51        0.001   0.003   0.000   0.003
 52        0.001   0.002   0.000   0.003
 53       -0.000  -0.005   0.000  -0.006
 54        0.000   0.004   0.000   0.005
 55       -0.000  -0.004   0.000  -0.004
 56        0.002   0.012   0.000   0.013
 57        0.001  -0.002   0.000  -0.001
 58        0.001  -0.000   0.000   0.001
 59        0.000   0.005   0.000   0.005
 60       -0.000  -0.004   0.000  -0.004
 61        0.002   0.009   0.000   0.010
 62        0.000  -0.000   0.000   0.000
 63        0.000  -0.002   0.000  -0.002
 64       -0.000   0.001   0.000   0.001
 65        0.001   0.001   0.000   0.002
 66       -0.000  -0.003   0.000  -0.003
 67       -0.001  -0.001   0.000  -0.002
 68        0.010   0.109   0.000   0.120
 69        0.010   0.044   0.000   0.055
 70        0.007   0.067   0.000   0.074
 71        0.003   0.010   0.000   0.014
 72        0.001   0.004   0.000   0.005
 73        0.006   0.076   0.000   0.083
 74        0.014   0.121   0.000   0.135
 75        0.009   0.047   0.000   0.057
 76        0.014   0.117   0.000   0.132
 77        0.004   0.048   0.000   0.052
 78        0.001   0.019   0.000   0.020
 79        0.006   0.047   0.000   0.053
 80        0.003   0.063   0.000   0.066
 81        0.003   0.062   0.000   0.065
 82        0.005   0.061   0.000   0.067
 83        0.002   0.057   0.000   0.059
 84       -0.000   0.017   0.000   0.017
 85        0.001  -0.014   0.000  -0.013
 86        0.002   0.028   0.000   0.029
------------------------------------------------
tot        0.160   1.055   5.532   6.747
 
    FORLOC:  cpu time    0.0505: real time    0.0505
    FORNL :  cpu time    6.5583: real time    6.5642
    STRESS:  cpu time    8.4553: real time    8.4653
    FORCOR:  cpu time    0.4426: real time    0.4438
    OFIELD:  cpu time    0.0012: real time    0.0012

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -6.03468

 E6    (eV) :    -4.1392
 E8    (eV) :    -1.8954
 % E8        : 31.41
    FORVDW:  cpu time    0.4005: real time    0.4023

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   214.29922   214.29922   214.29922
  Ewald   54729.45689 -5613.32065 -4731.63756  -219.85351   401.00811   224.49674
  Hartree 58303.09408  1934.10027  3102.08599  -118.39908   472.57815   151.46992
  E(xc)   -1576.91291 -1588.13209 -1589.57005    -0.50900    -0.35261     0.20262
  Local  ************ -1222.73763 -3315.40023   326.26229  -888.15742  -371.05390
  n-local  -723.56390  -707.88225  -706.80364    -0.73216    -2.18190     2.78564
  augment  1172.31747  1176.80936  1190.46288     5.71384     2.19713    -3.25081
  Kinetic  5618.07683  5803.40315  5833.01469     7.79099    15.73469    -5.49727
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW         0.69468     0.94021     1.45810    -0.12006    -0.04392    -0.36573
  -------------------------------------------------------------------------------------
  Total     -10.73192    -2.52041    -2.09060     0.15331     0.78224    -1.21278
  in kB      -6.16799    -1.44857    -1.20154     0.08812     0.44958    -0.69703
  external pressure =       -2.94 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     2787.69
      direct lattice vectors                 reciprocal lattice vectors
     6.869510000  0.000000000  0.000000000     0.145570790 -0.000113315 -0.001311814
     0.016886818 21.693793428  0.000000000     0.000000000  0.046096134  0.026414784
     0.160226308-10.719280388 18.706092365     0.000000000  0.000000000  0.053458519

  length of vectors
     6.869510000 21.693800000 21.560300000     0.145576745  0.053128094  0.053458519


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.415E+02 -.680E+03 0.879E+01   0.392E+02 0.676E+03 -.865E+01   0.232E+01 0.322E+01 -.210E+00
   -.420E+02 0.262E+03 0.587E+03   0.400E+02 -.260E+03 -.584E+03   0.199E+01 -.220E+01 -.224E+01
   0.563E+02 0.227E+03 -.409E+03   -.551E+02 -.232E+03 0.412E+03   -.135E+01 0.536E+01 -.335E+01
   0.155E+02 -.630E+03 0.411E+01   -.141E+02 0.627E+03 -.519E+01   -.133E+01 0.304E+01 0.114E+01
   -.196E+02 0.304E+03 -.543E+03   0.202E+02 -.302E+03 0.544E+03   -.542E+00 -.202E+01 -.420E+00
   -.189E+02 0.300E+03 0.532E+03   0.206E+02 -.301E+03 -.532E+03   -.167E+01 0.346E+00 0.929E-01
   -.548E+02 0.245E+02 -.483E+02   0.604E+02 -.263E+02 0.486E+02   -.561E+01 0.179E+01 -.383E+00
   -.558E+02 -.534E+02 -.168E+01   0.614E+02 0.547E+02 0.285E+01   -.561E+01 -.127E+01 -.117E+01
   -.565E+02 0.270E+02 0.494E+02   0.621E+02 -.267E+02 -.510E+02   -.565E+01 -.295E+00 0.156E+01
   0.553E+02 0.210E+02 0.423E+02   -.610E+02 -.223E+02 -.427E+02   0.571E+01 0.136E+01 0.418E+00
   0.558E+02 -.545E+02 0.616E+01   -.614E+02 0.559E+02 -.731E+01   0.560E+01 -.133E+01 0.114E+01
   0.557E+02 0.283E+02 -.452E+02   -.614E+02 -.280E+02 0.468E+02   0.564E+01 -.271E+00 -.161E+01
   0.402E+02 -.114E+02 0.578E+02   -.436E+02 0.146E+02 -.611E+02   0.342E+01 -.325E+01 0.330E+01
   0.409E+02 0.545E+02 -.134E+02   -.443E+02 -.590E+02 0.122E+02   0.343E+01 0.448E+01 0.121E+01
   0.378E+02 -.516E+02 -.417E+02   -.411E+02 0.529E+02 0.463E+02   0.329E+01 -.136E+01 -.453E+01
   -.412E+02 -.155E+02 -.516E+02   0.447E+02 0.188E+02 0.547E+02   -.355E+01 -.335E+01 -.308E+01
   -.403E+02 0.572E+02 0.163E+02   0.438E+02 -.616E+02 -.151E+02   -.347E+01 0.447E+01 -.122E+01
   -.385E+02 -.384E+02 0.369E+02   0.419E+02 0.393E+02 -.415E+02   -.340E+01 -.957E+00 0.459E+01
   0.544E+02 -.711E+01 0.739E+02   -.600E+02 0.556E+01 -.747E+02   0.558E+01 0.155E+01 0.703E+00
   0.546E+02 0.678E+02 -.252E+02   -.601E+02 -.676E+02 0.269E+02   0.560E+01 -.186E+00 -.171E+01
   0.562E+02 -.696E+02 -.411E+02   -.617E+02 0.711E+02 0.402E+02   0.556E+01 -.147E+01 0.898E+00
   -.535E+02 -.866E+01 -.743E+02   0.591E+02 0.706E+01 0.750E+02   -.560E+01 0.159E+01 -.688E+00
   -.541E+02 0.696E+02 0.291E+02   0.597E+02 -.694E+02 -.307E+02   -.562E+01 -.200E+00 0.162E+01
   -.529E+02 -.512E+02 0.432E+02   0.586E+02 0.523E+02 -.424E+02   -.568E+01 -.107E+01 -.844E+00
   0.485E+02 0.129E+03 -.123E+03   -.539E+02 -.132E+03 0.128E+03   0.539E+01 0.344E+01 -.500E+01
   -.475E+01 -.179E+03 0.223E+03   0.668E+01 0.183E+03 -.225E+03   -.192E+01 -.466E+01 0.202E+01
   0.171E+01 0.278E+03 0.838E+02   0.413E+00 -.283E+03 -.868E+02   -.212E+01 0.436E+01 0.297E+01
   -.107E+02 -.154E+03 -.262E+03   0.126E+02 0.153E+03 0.267E+03   -.195E+01 0.671E+00 -.501E+01
   -.124E+01 -.175E+03 -.231E+03   -.672E+00 0.179E+03 0.233E+03   0.191E+01 -.483E+01 -.223E+01
   0.688E+01 0.290E+03 -.348E+02   -.885E+01 -.294E+03 0.377E+02   0.197E+01 0.442E+01 -.293E+01
   0.940E+01 -.976E+02 0.254E+03   -.115E+02 0.972E+02 -.259E+03   0.212E+01 0.357E+00 0.516E+01
   -.335E+02 -.633E+02 -.210E+03   0.327E+02 0.632E+02 0.211E+03   0.722E+00 0.131E+00 -.749E+00
   -.251E+02 -.171E+03 0.134E+03   0.246E+02 0.171E+03 -.134E+03   0.440E+00 -.715E+00 0.411E+00
   -.258E+02 0.198E+03 0.114E+03   0.253E+02 -.198E+03 -.115E+03   0.486E+00 0.607E+00 0.375E+00
   0.215E+02 -.292E+02 0.200E+03   -.210E+02 0.285E+02 -.201E+03   -.507E+00 0.640E+00 0.720E+00
   0.238E+02 -.177E+03 -.127E+03   -.233E+02 0.178E+03 0.127E+03   -.442E+00 -.101E+01 0.174E+00
   0.280E+02 0.211E+03 -.761E+02   -.273E+02 -.212E+03 0.769E+02   -.673E+00 0.890E+00 -.861E+00
   -.101E+03 -.239E+01 -.166E+03   0.102E+03 0.183E+01 0.166E+03   -.160E+01 0.558E+00 -.543E+00
   -.989E+02 -.144E+03 0.611E+02   0.100E+03 0.145E+03 -.611E+02   -.144E+01 -.749E+00 -.116E-02
   -.101E+03 0.131E+03 0.113E+03   0.103E+03 -.131E+03 -.113E+03   -.151E+01 0.385E+00 0.489E+00
   0.970E+02 0.879E+01 0.145E+03   -.984E+02 -.932E+01 -.146E+03   0.145E+01 0.539E+00 0.686E+00
   0.974E+02 -.155E+03 -.443E+02   -.988E+02 0.156E+03 0.442E+02   0.138E+01 -.100E+01 0.104E+00
   0.995E+02 0.134E+03 -.933E+02   -.101E+03 -.135E+03 0.942E+02   0.142E+01 0.579E+00 -.910E+00
   -.411E+01 -.508E+02 -.909E+02   0.410E+01 0.507E+02 0.910E+02   0.652E-02 0.111E+00 -.150E+00
   -.428E+01 -.515E+02 0.656E+02   0.435E+01 0.517E+02 -.656E+02   -.611E-01 -.121E+00 -.336E-01
   -.564E+01 0.813E+02 0.314E+02   0.572E+01 -.814E+02 -.316E+02   -.712E-01 0.136E+00 0.196E+00
   0.394E+01 -.375E+02 0.680E+02   -.406E+01 0.374E+02 -.684E+02   0.119E+00 0.954E-01 0.441E+00
   -.170E+01 -.620E+02 -.485E+02   0.168E+01 0.624E+02 0.486E+02   0.253E-01 -.435E+00 -.744E-01
   0.304E+01 0.909E+02 -.169E+02   -.319E+01 -.913E+02 0.173E+02   0.145E+00 0.439E+00 -.408E+00
   0.969E+02 -.705E+02 0.165E+03   -.973E+02 0.711E+02 -.165E+03   0.368E+00 -.501E+00 0.432E+00
   0.987E+02 0.177E+03 0.173E+01   -.991E+02 -.177E+03 -.196E+01   0.474E+00 0.728E+00 0.227E+00
   0.914E+02 -.136E+03 -.156E+03   -.919E+02 0.136E+03 0.156E+03   0.492E+00 -.100E+00 -.660E+00
   -.100E+03 -.824E+02 -.149E+03   0.101E+03 0.830E+02 0.150E+03   -.460E+00 -.635E+00 -.545E+00
   -.975E+02 0.186E+03 0.146E+02   0.979E+02 -.187E+03 -.143E+02   -.387E+00 0.900E+00 -.289E+00
   -.943E+02 -.944E+02 0.136E+03   0.948E+02 0.946E+02 -.137E+03   -.486E+00 -.117E+00 0.930E+00
   0.120E+03 -.853E+02 0.214E+03   -.122E+03 0.850E+02 -.215E+03   0.168E+01 0.308E+00 0.353E+00
   0.123E+03 0.230E+03 -.101E+02   -.125E+03 -.230E+03 0.109E+02   0.171E+01 0.340E+00 -.815E+00
   0.120E+03 -.184E+03 -.184E+03   -.122E+03 0.185E+03 0.184E+03   0.156E+01 -.277E+00 0.203E+00
   -.120E+03 -.902E+02 -.213E+03   0.122E+03 0.900E+02 0.213E+03   -.182E+01 0.172E+00 -.570E+00
   -.119E+03 0.239E+03 0.294E+02   0.121E+03 -.239E+03 -.298E+02   -.173E+01 0.431E+00 0.419E+00
   -.117E+03 -.121E+03 0.176E+03   0.119E+03 0.122E+03 -.176E+03   -.165E+01 -.407E+00 0.778E-01
   0.342E+02 -.305E+02 -.276E+03   -.375E+02 0.316E+02 0.281E+03   0.332E+01 -.113E+01 -.502E+01
   0.406E+02 -.259E+03 0.159E+03   -.441E+02 0.263E+03 -.163E+03   0.350E+01 -.367E+01 0.344E+01
   0.274E+02 0.255E+03 0.180E+03   -.306E+02 -.260E+03 -.181E+03   0.317E+01 0.507E+01 0.105E+01
   -.352E+02 -.447E+02 0.282E+03   0.392E+02 0.448E+02 -.287E+03   -.402E+01 -.870E-01 0.432E+01
   -.275E+02 -.237E+03 -.180E+03   0.316E+02 0.242E+03 0.183E+03   -.406E+01 -.422E+01 -.203E+01
   -.298E+02 0.274E+03 -.113E+03   0.337E+02 -.279E+03 0.115E+03   -.391E+01 0.484E+01 -.214E+01
   0.879E+02 -.123E+03 0.479E+03   -.110E+03 0.953E+02 -.477E+03   0.219E+02 0.277E+02 -.168E+01
   0.122E+03 0.427E+03 -.312E+02   -.144E+03 -.410E+03 0.517E+02   0.219E+02 -.170E+02 -.204E+02
   0.105E+03 -.412E+03 -.294E+03   -.129E+03 0.423E+03 0.268E+03   0.236E+02 -.110E+02 0.260E+02
   -.114E+03 -.931E+02 -.490E+03   0.137E+03 0.664E+02 0.489E+03   -.230E+02 0.267E+02 0.111E+01
   -.103E+03 0.461E+03 0.151E+03   0.126E+03 -.447E+03 -.172E+03   -.223E+02 -.138E+02 0.218E+02
   -.803E+02 -.366E+03 0.326E+03   0.995E+02 0.381E+03 -.301E+03   -.191E+02 -.143E+02 -.247E+02
   -.295E+02 -.128E+03 -.176E+03   0.223E+02 0.135E+03 0.145E+03   0.715E+01 -.650E+01 0.313E+02
   -.115E+02 -.153E+03 0.146E+03   0.560E+01 0.122E+03 -.129E+03   0.587E+01 0.314E+02 -.162E+02
   0.167E+02 0.126E+03 0.185E+03   -.329E+02 -.973E+02 -.170E+03   0.159E+02 -.283E+02 -.146E+02
   0.683E+02 -.325E+03 0.167E+03   -.697E+02 0.341E+03 -.130E+03   0.143E+01 -.159E+02 -.369E+02
   0.915E+02 0.316E+01 -.381E+03   -.976E+02 -.424E+02 0.377E+03   0.606E+01 0.392E+02 0.415E+01
   0.611E+02 0.265E+03 0.890E+02   -.586E+02 -.242E+03 -.114E+03   -.246E+01 -.225E+02 0.250E+02
   -.985E+02 -.551E+03 0.110E+03   0.135E+03 0.575E+03 -.109E+03   -.363E+02 -.241E+02 -.139E+01
   -.114E+03 0.367E+03 0.424E+03   0.152E+03 -.380E+03 -.442E+03   -.377E+02 0.128E+02 0.183E+02
   -.753E+02 0.181E+03 -.490E+03   0.113E+03 -.199E+03 0.509E+03   -.373E+02 0.181E+02 -.197E+02
   0.893E+02 -.520E+03 -.106E+03   -.123E+03 0.544E+03 0.989E+02   0.339E+02 -.241E+02 0.723E+01
   0.777E+02 0.378E+03 -.366E+03   -.113E+03 -.388E+03 0.389E+03   0.356E+02 0.978E+01 -.225E+02
   0.630E+02 0.157E+03 0.494E+03   -.951E+02 -.175E+03 -.514E+03   0.320E+02 0.179E+02 0.200E+02
   -.137E+03 0.592E+03 -.471E+03   0.172E+03 -.587E+03 0.459E+03   -.351E+02 -.464E+01 0.126E+02
 -----------------------------------------------------------------------------------------------
   0.594E+01 -.159E+02 0.104E+01   0.568E-13 0.227E-12 -.625E-12   -.592E+01 0.159E+02 -.103E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.92935      1.16532     12.47483         0.004807      0.000843      0.000403
      1.40387     -0.42885     11.53541         0.003304      0.000116     -0.000131
      3.75435     -0.66075     13.49865         0.000514      0.009622     -0.002289
      1.05783     11.94260      6.29504        -0.002574     -0.001056      0.006694
      5.54847     10.33179      7.34521        -0.003404     -0.004638      0.001766
      3.31127     10.32267      5.25822        -0.003907      0.001679     -0.000210
      1.64647      0.10687     17.02742        -0.006629     -0.009593      0.002714
      3.92341      4.06714     10.18338         0.005446      0.003848     -0.002325
      6.30807     -3.91988     10.18307         0.005533     -0.003961     -0.007153
      5.33407     10.95220      1.77243        -0.004944      0.008293      0.004524
      3.17329     14.84045      8.52151         0.001684     -0.003674      0.002172
      0.80134      6.97652      8.44477        -0.000141     -0.003472     -0.002798
      0.08458      4.93579      8.42498         0.002492     -0.000590     -0.002646
      2.45085     -5.84923     10.24697         0.006885     -0.005097      0.011411
      4.57818     12.01574      0.02652        -0.001623      0.005397     -0.001344
      0.18994     15.70671     10.17450         0.003738     -0.007243      0.000643
      4.66513      5.07568      8.37447         0.002810      0.002682     -0.000711
      2.31394     11.80018      0.03727        -0.003902     -0.000808      0.004495
      6.03875      2.89165      9.47515         0.003978     -0.002393     -0.003125
      1.53628     -3.92131     11.50429         0.012633     -0.002607      0.009382
      3.77609      1.39854     16.45206        -0.001145      0.001694     -0.002821
      1.04187     13.59270      9.22134        -0.001505     -0.010332      0.004782
      5.56990      7.01534      7.13860        -0.000691      0.002702     -0.004210
      3.28608     11.88415      2.31037        -0.003604      0.001862      0.004237
      3.95437     -2.25722     15.19879        -0.018098      0.016911     -0.015652
      1.01725      2.28187     10.37210         0.004742      0.002209     -0.000541
      3.38088     -2.83587     11.56931         0.007973      0.001801     -0.003480
      5.59250      0.86976     15.44134        -0.002910     -0.003238      0.000431
      6.02727     12.96830      8.40184        -0.001437     -0.007320      0.004429
      3.71443      8.07831      7.03981        -0.002268     -0.000032     -0.004276
      1.44266     11.54211      3.33861        -0.003536      0.005779      0.003745
      6.95740      0.48933     15.63682        -0.003102     -0.004288      0.001440
      2.38840      2.64264     10.57700         0.004739      0.005384     -0.000475
      4.76154     -2.84349     11.16986         0.006453      0.002589     -0.006658
      0.04181     11.26494      3.16662        -0.004341      0.008436      0.002272
      4.66466     13.35938      8.20630        -0.001226     -0.006496      0.005200
      2.33285      8.04435      7.41831        -0.002576     -0.002136     -0.004125
      0.60836      0.42363     16.93578        -0.005495     -0.003427      0.002568
      2.88007      3.82262      9.98461         0.002524      0.001313     -0.001735
      5.25809     -3.95444     10.47241         0.005038     -0.000066     -0.007146
      6.39364     11.18706      1.86296        -0.004835      0.007281      0.003209
      4.21533     14.58644      8.71461         0.001479     -0.004654      0.003622
      1.85062      6.94279      8.15283         0.000237     -0.002055     -0.003613
      6.71978      0.70270     18.07681        -0.002747      0.001170      0.001437
      2.09206      4.67050      9.20109         0.003527      0.001296     -0.003156
      4.46396     -5.05311     10.11646         0.005718     -0.002490     -0.000977
      0.29264     11.39365      0.71169        -0.003938      0.003777      0.003374
      5.03230     15.45023      9.45155         0.002940     -0.005258      0.000901
      2.64854      5.85493      8.51676         0.001305      0.000025     -0.002605
      0.73226      4.31571      9.04615         0.001785     -0.002162     -0.002257
      3.09862     -5.00422     10.48191         0.008235     -0.005415      0.006313
      5.36118      1.04637     17.87296        -0.002264      0.003705     -0.000585
      6.38696     15.07067      9.59762         0.002278     -0.006693      0.002431
      4.00947      5.91528      8.14080         0.001782      0.001706     -0.002524
      1.67451     11.62262      0.90226        -0.003732      0.001132      0.004438
      0.21306      3.17096      9.61694         0.005102      0.001434     -0.003479
      2.57992     -3.94131     11.19134         0.010925     -0.003129      0.004473
      4.81894      1.12070     16.60569        -0.001520      0.001037     -0.001475
      6.86981     13.88028      9.08428        -0.000746     -0.008849      0.004154
      4.52247      6.98925      7.43660        -0.001049      0.001018     -0.003347
      2.22504     11.68253      2.16736        -0.004109      0.002670      0.002619
      1.02049      0.12211     14.54664        -0.003851     -0.004061      0.003220
      3.33754      1.84801     11.39477         0.000804      0.001996      0.003240
      5.71168     -1.72907     11.43069         0.009512      0.001332     -0.012333
      5.92269     11.14330      4.27235        -0.003902      0.006972      0.003864
      3.66071     12.48186      7.58124        -0.001738     -0.005431      0.005907
      1.35168      9.09112      7.07420        -0.003291     -0.002439     -0.002847
      0.42413      1.16089     10.80070         0.004068      0.002091      0.001439
      2.77406     -1.88619     12.28472         0.004541      0.002742     -0.007520
      4.98813      1.02580     14.26711        -0.000176     -0.000709     -0.004700
      6.58469     11.81079      7.99492        -0.003301     -0.009156      0.005624
      4.33569      9.04585      6.31896        -0.004313      0.000976     -0.004874
      2.08169     11.71969      4.51205        -0.004678      0.006044      0.006042
      0.66151      0.33433     13.31441        -0.004379     -0.006479      0.000907
      2.96205      0.71546     11.89009         0.001794      0.013725      0.009105
      5.26308     -0.68643     12.03512         0.002046      0.010752     -0.023795
      6.19949     11.59972      5.43827        -0.006310      0.005984      0.005174
      3.91798     11.22984      7.43203        -0.004176     -0.006270      0.008314
      1.69171     10.00765      6.21411        -0.004576     -0.000699     -0.001861
      4.52031      2.28316     11.59513         0.007745      0.007170      0.001298
      6.91970     -1.80899     11.02937         0.008239     -0.003372     -0.000452
      2.14672     -0.36612     14.84136        -0.001294     -0.007712     -0.002273
      2.51051     12.92902      7.23981        -0.002221     -0.005332      0.008469
      0.18005      9.09147      7.57263        -0.003977     -0.006761     -0.004771
      4.77075     10.62871      4.02280        -0.005239      0.008638      0.004659
      4.61480     -1.85114     14.60504        -0.007933      0.003759     -0.014247
 -----------------------------------------------------------------------------------
    total drift:                                0.016224     -0.003357      0.005292


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -611.56767288 eV

  energy  without entropy=     -611.56767288  energy(sigma->0) =     -611.56767288
 


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


    POTLOK:  cpu time    0.4636: real time    0.4645


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


 stress matrix after NEB project (eV)
    -10.73192      0.15331     -1.21278
      0.15331     -2.52041      0.78224
     -1.21278      0.78224     -2.09060
  FORCES: max atom, RMS     0.029300    0.009084
  FORCE total and by dimension    0.084242    0.023795
  Stress total and by dimension   11.406562   10.731918
 writing wavefunctions
     LOOP+:  cpu time   72.7928: real time   73.1038
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.317   0.381   8.192   8.890
  2        0.323   0.386   8.191   8.900
  3        0.342   0.414   8.177   8.933
  4        0.315   0.377   8.208   8.901
  5        0.358   0.430   8.313   9.100
  6        0.357   0.412   8.312   9.081
  7        0.642   0.048   0.000   0.691
  8        0.642   0.048   0.000   0.690
  9        0.643   0.048   0.000   0.690
 10        0.644   0.048   0.000   0.692
 11        0.643   0.048   0.000   0.690
 12        0.643   0.048   0.000   0.691
 13        0.648   0.046   0.000   0.694
 14        0.648   0.046   0.000   0.694
 15        0.648   0.046   0.000   0.694
 16        0.647   0.046   0.000   0.693
 17        0.647   0.046   0.000   0.693
 18        0.647   0.046   0.000   0.693
 19        0.641   0.047   0.000   0.688
 20        0.640   0.047   0.000   0.687
 21        0.641   0.046   0.000   0.688
 22        0.641   0.047   0.000   0.688
 23        0.641   0.047   0.000   0.688
 24        0.642   0.047   0.000   0.689
 25        0.625   0.118   0.000   0.743
 26        0.855   1.708   0.000   2.563
 27        0.854   1.708   0.000   2.562
 28        0.856   1.710   0.000   2.566
 29        0.854   1.707   0.000   2.561
 30        0.852   1.702   0.000   2.555
 31        0.852   1.701   0.000   2.553
 32        0.860   1.780   0.000   2.641
 33        0.856   1.777   0.000   2.632
 34        0.857   1.770   0.000   2.627
 35        0.856   1.768   0.000   2.624
 36        0.859   1.785   0.000   2.644
 37        0.856   1.777   0.000   2.632
 38        0.873   1.768   0.000   2.641
 39        0.870   1.762   0.000   2.633
 40        0.871   1.765   0.000   2.635
 41        0.871   1.765   0.000   2.637
 42        0.872   1.767   0.000   2.639
 43        0.870   1.765   0.000   2.635
 44        0.860   1.774   0.000   2.634
 45        0.858   1.776   0.000   2.634
 46        0.860   1.771   0.000   2.631
 47        0.861   1.772   0.000   2.633
 48        0.860   1.774   0.000   2.634
 49        0.860   1.771   0.000   2.631
 50        0.872   1.766   0.000   2.637
 51        0.872   1.768   0.000   2.640
 52        0.871   1.765   0.000   2.636
 53        0.870   1.764   0.000   2.634
 54        0.871   1.765   0.000   2.636
 55        0.872   1.767   0.000   2.639
 56        0.872   1.784   0.000   2.655
 57        0.873   1.782   0.000   2.655
 58        0.872   1.778   0.000   2.650
 59        0.871   1.781   0.000   2.651
 60        0.872   1.783   0.000   2.654
 61        0.872   1.782   0.000   2.655
 62        0.863   1.697   0.000   2.559
 63        0.860   1.691   0.000   2.551
 64        0.861   1.693   0.000   2.554
 65        0.859   1.691   0.000   2.550
 66        0.861   1.702   0.000   2.564
 67        0.860   1.693   0.000   2.553
 68        1.558   3.526   0.000   5.084
 69        1.559   3.523   0.000   5.081
 70        1.562   3.512   0.000   5.074
 71        1.560   3.512   0.000   5.072
 72        1.558   3.509   0.000   5.067
 73        1.558   3.517   0.000   5.075
 74        1.562   3.572   0.000   5.134
 75        1.566   3.569   0.000   5.135
 76        1.565   3.578   0.000   5.143
 77        1.572   3.568   0.000   5.140
 78        1.574   3.568   0.000   5.141
 79        1.566   3.572   0.000   5.137
 80        1.570   3.555   0.000   5.125
 81        1.571   3.554   0.000   5.125
 82        1.575   3.549   0.000   5.125
 83        1.568   3.555   0.000   5.123
 84        1.569   3.556   0.000   5.125
 85        1.569   3.547   0.000   5.116
 86        1.571   3.466   0.000   5.037
------------------------------------------------
tot       80.252 144.242  49.392 273.886
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.010   0.012   1.513   1.534
  2        0.012   0.011   1.448   1.471
  3        0.005   0.010   1.102   1.117
  4        0.012   0.010   1.465   1.486
  5        0.005   0.002   0.036   0.043
  6       -0.003  -0.001  -0.031  -0.035
  7        0.000   0.000   0.000   0.000
  8        0.000   0.000   0.000   0.000
  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        0.001  -0.000   0.000   0.000
 19       -0.000   0.000   0.000  -0.000
 20        0.000  -0.000   0.000   0.000
 21        0.000  -0.000   0.000   0.000
 22       -0.000   0.000   0.000   0.000
 23        0.000  -0.000   0.000   0.000
 24       -0.000   0.000   0.000  -0.000
 25       -0.001   0.001   0.000   0.000
 26       -0.000  -0.002   0.000  -0.003
 27        0.001   0.002   0.000   0.003
 28        0.000  -0.001   0.000  -0.001
 29       -0.000  -0.007   0.000  -0.007
 30        0.000   0.006   0.000   0.007
 31       -0.001  -0.006   0.000  -0.006
 32        0.002   0.007   0.000   0.009
 33        0.002   0.012   0.000   0.014
 34        0.002   0.004   0.000   0.006
 35        0.000   0.006   0.000   0.006
 36        0.001   0.008   0.000   0.009
 37        0.001  -0.000   0.000   0.000
 38        0.000   0.000   0.000   0.001
 39       -0.000  -0.003   0.000  -0.003
 40        0.000   0.001   0.000   0.001
 41       -0.000  -0.004   0.000  -0.005
 42       -0.000  -0.005   0.000  -0.006
 43        0.000   0.002   0.000   0.002
 44       -0.000  -0.008   0.000  -0.009
 45        0.001   0.009   0.000   0.009
 46       -0.000  -0.009   0.000  -0.010
 47        0.000   0.005   0.000   0.006
 48        0.000   0.005   0.000   0.006
 49       -0.000  -0.005   0.000  -0.005
 50       -0.000  -0.003   0.000  -0.003
 51        0.001   0.003   0.000   0.003
 52        0.001   0.002   0.000   0.003
 53       -0.000  -0.005   0.000  -0.006
 54        0.000   0.004   0.000   0.005
 55       -0.000  -0.004   0.000  -0.004
 56        0.002   0.012   0.000   0.013
 57        0.001  -0.002   0.000  -0.001
 58        0.001  -0.000   0.000   0.001
 59        0.000   0.005   0.000   0.005
 60       -0.000  -0.004   0.000  -0.004
 61        0.002   0.009   0.000   0.010
 62        0.000  -0.000   0.000   0.000
 63        0.000  -0.002   0.000  -0.002
 64       -0.000   0.001   0.000   0.001
 65        0.001   0.001   0.000   0.002
 66       -0.000  -0.003   0.000  -0.003
 67       -0.001  -0.001   0.000  -0.002
 68        0.010   0.109   0.000   0.120
 69        0.010   0.044   0.000   0.055
 70        0.007   0.067   0.000   0.074
 71        0.003   0.010   0.000   0.014
 72        0.001   0.004   0.000   0.005
 73        0.006   0.076   0.000   0.083
 74        0.014   0.121   0.000   0.135
 75        0.009   0.047   0.000   0.057
 76        0.014   0.117   0.000   0.132
 77        0.004   0.048   0.000   0.052
 78        0.001   0.019   0.000   0.020
 79        0.006   0.047   0.000   0.053
 80        0.003   0.063   0.000   0.066
 81        0.003   0.062   0.000   0.065
 82        0.005   0.061   0.000   0.067
 83        0.002   0.057   0.000   0.059
 84       -0.000   0.017   0.000   0.017
 85        0.001  -0.014   0.000  -0.013
 86        0.002   0.028   0.000   0.029
------------------------------------------------
tot        0.160   1.055   5.532   6.747
 

 total amount of memory used by VASP on root node   147199. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      23342. kBytes
   fftplans  :      10756. kBytes
   grid      :      32482. kBytes
   one-center:        279. kBytes
   wavefun   :      50340. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      149.408
                            User time (sec):      146.727
                          System time (sec):        2.681
                         Elapsed time (sec):      152.039
  
                   Maximum memory used (kb):      300588.
                   Average memory used (kb):           0.
  
                          Minor page faults:        89163
                          Major page faults:            8
                 Voluntary context switches:         7084
