 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.08.20  09:47:47
 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 Fe 06Sep2000                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Fe 06Sep2000                  
   VRHFIN =Fe:  d7 s1                                                           
   LEXCH  = PE                                                                  
   EATOM  =   594.3153 eV,   43.6809 Ry                                         
                                                                                
   TITEL  = PAW_PBE Fe 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   55.847; ZVAL   =    8.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.460; RWIGS  =    1.302    wigner-seitz radius (au A)           
   ENMAX  =  267.882; ENMIN  =  200.911 eV                                      
   RCLOC  =    1.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  511.368                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.356    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.442    radius for radial grids                                 
   RDEPT  =    1.890    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -6993.8440   2.0000                                         
     2  0  0.50      -814.6047   2.0000                                         
     2  1  1.50      -693.3689   6.0000                                         
     3  0  0.50       -89.4732   2.0000                                         
     3  1  1.50       -55.6373   6.0000                                         
     3  2  2.50        -3.8151   7.0000                                         
     4  0  0.50        -4.2551   1.0000                                         
     4  1  1.50        -3.4015   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -3.8151135     23  2.300                                             
     2     -5.1756961     23  2.300                                             
     0     -4.2550963     23  2.300                                             
     0      7.2035603     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     18.4316424     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 Fe 06Sep2000                  :
 energy of atom  1       EATOM= -594.3153
 kinetic energy error for atom=    0.0026 (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: Fe  H  C  O                             
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

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

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


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


 ion  position               nearest neighbor table
   1  0.737  0.262  0.250- 104 1.81  95 1.99  80 2.00  99 2.01  90 2.02   3 3.05
   2  0.506  0.253  0.249- 106 1.80 104 1.88  96 1.94  89 1.94  81 1.94  98 1.96
   3  0.736  0.475  0.249- 104 1.82  91 1.98 100 1.99  97 2.01  82 2.03   1 3.05
   4  0.262  0.740  0.750- 105 1.78  83 2.01  92 2.02 102 2.02  87 2.02
   5  0.484  0.740  0.750- 105 1.88  93 2.00  84 2.00 101 2.03  86 2.03
   6  0.261  0.517  0.750- 105 1.87 103 2.00  88 2.00  94 2.03  85 2.03
   7  0.675  0.056  0.437-  32 1.09
   8  0.377  0.321  0.437-  33 1.09
   9  0.946  0.623  0.439-  34 1.09
  10  0.325  0.947  0.940-  35 1.09
  11  0.623  0.676  0.941-  36 1.09
  12  0.054  0.377  0.939-  37 1.09
  13  0.623  0.948  0.559-  38 1.09
  14  0.053  0.677  0.561-  39 1.09
  15  0.323  0.377  0.559-  40 1.09
  16  0.380  0.057  0.063-  41 1.09
  17  0.946  0.323  0.061-  42 1.09
  18  0.676  0.620  0.063-  43 1.09
  19  0.323  0.947  0.562-  44 1.09
  20  0.623  0.675  0.559-  45 1.09
  21  0.054  0.377  0.561-  46 1.09
  22  0.679  0.056  0.062-  47 1.09
  23  0.376  0.321  0.062-  48 1.09
  24  0.946  0.624  0.062-  49 1.09
  25  0.375  0.055  0.439-  50 1.09
  26  0.946  0.323  0.438-  51 1.09
  27  0.677  0.619  0.437-  52 1.09
  28  0.624  0.947  0.939-  53 1.09
  29  0.054  0.677  0.939-  54 1.09
  30  0.323  0.377  0.940-  55 1.09
  31  0.340  0.136  0.295- 106 0.98
  32  0.598  0.031  0.464-   7 1.09  38 1.39  57 1.40
  33  0.430  0.398  0.464-   8 1.09  40 1.39  59 1.40
  34  0.970  0.570  0.466-   9 1.09  39 1.39  61 1.40
  35  0.402  0.972  0.967-  10 1.09  41 1.39  63 1.40
  36  0.570  0.598  0.968-  11 1.09  43 1.39  65 1.40
  37  0.030  0.430  0.966-  12 1.09  42 1.39  67 1.40
  38  0.569  0.972  0.532-  13 1.09  32 1.39  69 1.40
  39  0.029  0.600  0.534-  14 1.09  34 1.39  71 1.40
  40  0.401  0.429  0.532-  15 1.09  33 1.39  73 1.40
  41  0.433  0.032  0.035-  16 1.09  35 1.39  75 1.40
  42  0.971  0.400  0.034-  17 1.09  37 1.39  77 1.40
  43  0.599  0.568  0.036-  18 1.09  36 1.39  79 1.40
  44  0.400  0.971  0.534-  19 1.09  50 1.39  69 1.40
  45  0.570  0.598  0.532-  20 1.09  52 1.39  73 1.40
  46  0.030  0.430  0.534-  21 1.09  51 1.39  71 1.40
  47  0.602  0.032  0.035-  22 1.09  53 1.39  75 1.40
  48  0.429  0.398  0.035-  23 1.09  55 1.39  79 1.40
  49  0.970  0.570  0.034-  24 1.09  54 1.39  77 1.40
  50  0.429  0.031  0.466-  25 1.09  44 1.39  57 1.40
  51  0.970  0.400  0.466-  26 1.09  46 1.39  61 1.40
  52  0.600  0.567  0.465-  27 1.09  45 1.39  59 1.40
  53  0.571  0.972  0.967-  28 1.09  47 1.39  63 1.40
  54  0.030  0.600  0.966-  29 1.09  49 1.39  67 1.40
  55  0.400  0.429  0.967-  30 1.09  48 1.39  65 1.40
  56  0.561  0.127  0.359-  80 1.28  98 1.28  57 1.50
  57  0.528  0.061  0.431-  50 1.40  32 1.40  56 1.50
  58  0.565  0.434  0.359-  81 1.28 100 1.28  59 1.49
  59  0.530  0.467  0.431-  33 1.40  52 1.40  58 1.49
  60  0.874  0.437  0.360-  82 1.28  99 1.28  61 1.49
  61  0.940  0.470  0.432-  51 1.40  34 1.40  60 1.49
  62  0.439  0.876  0.860- 101 1.28  83 1.28  63 1.49
  63  0.472  0.941  0.933-  53 1.40  35 1.40  62 1.49
  64  0.438  0.562  0.861-  84 1.28 103 1.28  65 1.49
  65  0.470  0.529  0.933-  36 1.40  55 1.40  64 1.49
  66  0.125  0.562  0.860-  85 1.28 102 1.28  67 1.49
  67  0.059  0.530  0.932-  37 1.40  54 1.40  66 1.49
  68  0.439  0.876  0.640-  86 1.28  92 1.28  69 1.49
  69  0.470  0.941  0.567-  38 1.40  44 1.40  68 1.49
  70  0.125  0.563  0.640-  94 1.28  87 1.28  71 1.49
  71  0.059  0.530  0.568-  39 1.40  46 1.40  70 1.49
  72  0.438  0.562  0.638-  88 1.28  93 1.28  73 1.49
  73  0.470  0.529  0.566-  45 1.40  40 1.40  72 1.49
  74  0.567  0.129  0.141-  89 1.27  95 1.28  75 1.49
  75  0.532  0.062  0.069-  47 1.40  41 1.40  74 1.49
  76  0.875  0.438  0.140-  97 1.28  90 1.28  77 1.49
  77  0.941  0.471  0.068-  42 1.40  49 1.40  76 1.49
  78  0.562  0.434  0.141-  96 1.28  91 1.28  79 1.49
  79  0.529  0.468  0.070-  48 1.40  43 1.40  78 1.49
  80  0.654  0.153  0.332-  56 1.28   1 2.00
  81  0.501  0.340  0.333-  58 1.28   2 1.94
  82  0.848  0.503  0.332-  60 1.28   3 2.03
  83  0.346  0.849  0.833-  62 1.28   4 2.01
  84  0.504  0.655  0.833-  64 1.28   5 2.00
  85  0.150  0.496  0.831-  66 1.28   6 2.03
  86  0.505  0.851  0.668-  68 1.28   5 2.03
  87  0.152  0.656  0.668-  70 1.28   4 2.02
  88  0.346  0.497  0.667-  72 1.28   6 2.00
  89  0.503  0.160  0.166-  74 1.27   2 1.94
  90  0.848  0.345  0.168-  76 1.28   1 2.02
  91  0.654  0.502  0.169-  78 1.28   3 1.98
  92  0.346  0.850  0.668-  68 1.28   4 2.02
  93  0.504  0.654  0.667-  72 1.28   5 2.00
  94  0.150  0.496  0.669-  70 1.28   6 2.03
  95  0.658  0.151  0.170-  74 1.28   1 1.99
  96  0.497  0.341  0.167-  78 1.28   2 1.94
  97  0.848  0.504  0.168-  76 1.28   3 2.01
  98  0.494  0.153  0.331-  56 1.28   2 1.96
  99  0.847  0.344  0.332-  60 1.28   1 2.01
 100  0.656  0.503  0.331-  58 1.28   3 1.99
 101  0.506  0.851  0.831-  62 1.28   5 2.03
 102  0.152  0.656  0.832-  66 1.28   4 2.02
 103  0.346  0.497  0.832-  64 1.28   6 2.00
 104  0.657  0.328  0.249-   1 1.81   3 1.82   2 1.88
 105  0.334  0.668  0.750-   4 1.78   6 1.87   5 1.88
 106  0.362  0.182  0.248-  31 0.98   2 1.80
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.500000 -0.000000  0.000000      1.000000
 -0.000000  0.500000  0.000000      1.000000
  0.500000  0.500000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 -0.034737 -0.020208 -0.000017      1.000000
 -0.034993  0.020118 -0.000030      1.000000
 -0.069729 -0.000090 -0.000046      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    270
   number of dos      NEDOS =    301   number of ions     NIONS =    106
   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=  19061
   dimension x,y,z NGX =   108 NGY =  108 NGZ =  140
   dimension x,y,z NGXF=   216 NGYF=  216 NGZF=  280
   support grid    NGXF=   216 NGYF=  216 NGZF=  280
   ions per type =               6  25  48  27
 NGX,Y,Z   is equivalent  to a cutoff of  12.51, 12.56, 13.42 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.02, 25.13, 26.84 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   107 NGY =  106 NGZ =  129
 SYSTEM =  unknown system                          
 POSCAR =  Fe  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.  26.69 26.57 32.24*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    150;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
 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=  -0.471E-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 =  55.85  1.00 12.01 16.00
  Ionic Valenz
   ZVAL   =   8.00  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 =     427.0000    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 =  0.93E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      29.09       196.31
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.846962  1.600527  9.760071  0.717345
  Thomas-Fermi vector in A             =   1.962393
 
 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           56
 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 :     3083.62
      direct lattice vectors                 reciprocal lattice vectors
    -7.154503087-12.444305281 -0.003671666    -0.069473528 -0.040416182 -0.000033405
    -7.186532237 12.353306134  0.008414288    -0.069985305  0.040236099 -0.000059118
     0.011512342 -0.005455840-17.341893330    -0.000019248  0.000028080 -0.057663852

  length of vectors
    14.354360377 14.291623030 17.341898009     0.080374374  0.080727257  0.057663862


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     3083.62
      direct lattice vectors                 reciprocal lattice vectors
    -7.154503087-12.444305281 -0.003671666    -0.069473528 -0.040416182 -0.000033405
    -7.186532237 12.353306134  0.008414288    -0.069985305  0.040236099 -0.000059118
     0.011512342 -0.005455840-17.341893330    -0.000019248  0.000028080 -0.057663852

  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
  -0.03473676 -0.02020809 -0.00001670       0.250
  -0.03499265  0.02011805 -0.00002956       0.250
  -0.06972942 -0.00009004 -0.00004626       0.250
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.250
   0.50000000 -0.00000000  0.00000000       0.250
  -0.00000000  0.50000000  0.00000000       0.250
   0.50000000  0.50000000  0.00000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.73656758  0.26212714  0.25018382
   0.50599737  0.25273753  0.24896813
   0.73649951  0.47518491  0.24926772
   0.26195409  0.74029252  0.75027490
   0.48430211  0.74036004  0.74982017
   0.26084784  0.51683020  0.74993605
   0.67483726  0.05586873  0.43672234
   0.37679789  0.32059300  0.43723450
   0.94574124  0.62293326  0.43853972
   0.32504839  0.94707374  0.94035266
   0.62337001  0.67559401  0.94079727
   0.05395712  0.37703026  0.93868726
   0.62291524  0.94785058  0.55920759
   0.05343810  0.67714851  0.56136843
   0.32317259  0.37667237  0.55917613
   0.37987521  0.05670905  0.06252157
   0.94645151  0.32317639  0.06148257
   0.67623147  0.61990892  0.06302790
   0.32321685  0.94666502  0.56153665
   0.62332124  0.67527760  0.55922287
   0.05387129  0.37695356  0.56124229
   0.67881685  0.05587580  0.06171228
   0.37593216  0.32116461  0.06233703
   0.94614857  0.62351708  0.06154071
   0.37505473  0.05492882  0.43934852
   0.94617631  0.32270867  0.43844990
   0.67710178  0.61933601  0.43735566
   0.62417797  0.94698262  0.93936435
   0.05363295  0.67732526  0.93872116
   0.32304430  0.37698975  0.93989657
   0.33952584  0.13620647  0.29454278
   0.59798271  0.03126236  0.46446875
   0.43017575  0.39793091  0.46445787
   0.97009039  0.56997723  0.46596724
   0.40236097  0.97169459  0.96742140
   0.56992623  0.59822499  0.96784479
   0.02968383  0.43010716  0.96609636
   0.56937032  0.97177570  0.53239379
   0.02934922  0.59978549  0.53393588
   0.40050812  0.42884208  0.53195333
   0.43250366  0.03203426  0.03509026
   0.97053790  0.40046654  0.03406123
   0.59907963  0.56755365  0.03558527
   0.39998829  0.97119247  0.53363973
   0.57015033  0.59778392  0.53209395
   0.02953491  0.42992896  0.53385573
   0.60160752  0.03156535  0.03459811
   0.42921839  0.39849547  0.03516151
   0.97041257  0.57043403  0.03407914
   0.42860885  0.03075456  0.46575509
   0.97026509  0.40007321  0.46589572
   0.59987462  0.56699864  0.46461469
   0.57147045  0.97154133  0.96680427
   0.02955744  0.60002421  0.96610502
   0.40016151  0.42931423  0.96742627
   0.56104470  0.12717714  0.35863098
   0.52772611  0.06104476  0.43068688
   0.56506164  0.43435810  0.35907326
   0.53022174  0.46682646  0.43054014
   0.87444701  0.43712008  0.35973162
   0.94027336  0.46998054  0.43162024
   0.43919139  0.87627757  0.86022157
   0.47177508  0.94145986  0.93273031
   0.43839111  0.56245114  0.86114432
   0.47032962  0.52920790  0.93328714
   0.12485287  0.56241516  0.85950730
   0.05943502  0.52996752  0.93175069
   0.43872970  0.87622838  0.63987488
   0.47022220  0.94142850  0.56743141
   0.12492578  0.56260395  0.64046901
   0.05934296  0.52989152  0.56824365
   0.43801924  0.56206233  0.63836404
   0.47040608  0.52877073  0.56631833
   0.56687492  0.12917937  0.14071967
   0.53242035  0.06230134  0.06893996
   0.87485647  0.43765902  0.14019579
   0.94062271  0.47051607  0.06836078
   0.56249818  0.43449905  0.14127181
   0.52893855  0.46754789  0.06953001
   0.65370736  0.15329039  0.33161544
   0.50085606  0.33992468  0.33319956
   0.84807481  0.50309293  0.33159409
   0.34631264  0.84948785  0.83272778
   0.50441267  0.65486186  0.83283572
   0.15046332  0.49574967  0.83139705
   0.50529904  0.85064016  0.66767463
   0.15193081  0.65589796  0.66808859
   0.34574810  0.49663158  0.66665035
   0.50284031  0.15965393  0.16596441
   0.84772848  0.34476434  0.16817128
   0.65433775  0.50244389  0.16944316
   0.34632265  0.84978464  0.66808384
   0.50416052  0.65448516  0.66682719
   0.15043807  0.49592026  0.66855044
   0.65756636  0.15107075  0.16985439
   0.49684062  0.34098646  0.16746643
   0.84822544  0.50371249  0.16830192
   0.49446218  0.15287426  0.33069058
   0.84714447  0.34386300  0.33184168
   0.65616305  0.50302957  0.33084354
   0.50560331  0.85107402  0.83139623
   0.15165058  0.65556819  0.83184916
   0.34624694  0.49683335  0.83247249
   0.65686699  0.32811972  0.24928357
   0.33353406  0.66811278  0.75002520
   0.36159834  0.18169995  0.24834493
 
 position of ions in cartesian coordinates  (Angst):
  -7.15068000 -5.92930000 -4.33916000
  -5.43360000 -3.17600000 -4.31731000
  -8.68135000 -3.29648000 -4.32148000
  -7.18565000  5.88113000-13.00592000
  -8.77693000  3.11500000-12.99885000
  -5.57182000  3.13440000-13.00192000
  -5.22460000 -7.71010000 -7.57560000
  -4.99472000 -0.73099000 -7.58116000
 -11.23799000 -4.07620000 -7.60334000
  -9.12091000  7.64936000-16.30072000
  -9.30425000  0.58328000-16.31181000
  -3.08477000  3.98099000-16.27564000
 -11.26197000  3.95429000 -9.69203000
  -5.24221000  7.69696000 -9.72969000
  -5.01267000  0.62844000 -9.69519000
  -3.12464000 -4.02708000 -1.08516000
  -9.09320000 -7.78597000 -1.06698000
  -9.29237000 -0.75765000 -1.09029000
  -9.10923000  7.66917000 -9.73133000
  -9.30602000  0.58206000 -9.69459000
  -3.08795000  3.98317000 -9.73003000
  -5.25744000 -7.75749000 -1.07223000
  -4.99695000 -0.71111000 -1.07972000
 -11.24944000 -4.07200000 -1.06546000
  -3.07302000 -3.99114000 -7.62005000
  -9.08353000 -7.79038000 -7.60431000
  -9.29017000 -0.77760000 -7.58185000
 -11.26039000  3.92578000-16.28468000
  -5.24053000  7.69466000-16.27370000
  -5.00965000  0.63188000-16.29760000
  -3.40460000 -2.54417000 -5.10803000
  -4.49759000 -7.05782000 -8.05670000
  -5.93209000 -0.44001000 -8.05281000
 -11.03131000 -5.03354000 -8.07952000
  -9.85067000  6.99126000-16.77022000
  -8.36556000  0.29244000-16.78132000
  -3.29223000  4.93858000-16.75043000
 -11.05113000  4.91632000 -9.22663000
  -4.51421000  7.04119000 -9.25452000
  -5.94120000  0.31067000 -9.22294000
  -3.32416000 -4.98667000 -0.60985000
  -9.82129000 -7.13077000 -0.59088000
  -8.36445000 -0.44416000 -0.61454000
  -9.83508000  7.01695000 -9.24762000
  -8.36901000  0.28658000 -9.22458000
  -3.29486000  4.94059000 -9.25456000
  -4.53065000 -7.09684000 -0.60194000
  -5.93424000 -0.41878000 -0.60799000
 -11.04187000 -5.02955000 -0.58976000
  -3.28214000 -4.95636000 -8.07839000
  -9.81154000 -7.13459000 -8.07971000
  -8.36121000 -0.46325000 -8.05473000
 -11.05947000  4.88492000-16.76014000
  -4.51244000  7.03919000-16.74915000
  -5.93710000  0.31844000-16.77486000
  -4.92383000 -5.41271000 -6.22033000
  -4.20936000 -5.81543000 -7.47035000
  -7.16013000 -1.66800000 -6.22543000
  -7.14338000 -0.83374000 -7.46440000
  -9.39347000 -5.48397000 -6.23796000
 -10.09975000 -5.89759000 -7.48461000
  -9.42969000  5.35480000-14.91211000
 -10.13041000  5.75414000-16.16912000
  -7.16863000  1.48796000-14.93075000
  -7.15740000  0.67945000-16.18224000
  -4.92518000  5.38929000-14.90121000
  -4.22313000  5.80214000-16.15408000
  -9.42857000  5.36114000-11.09088000
 -10.12328000  5.77507000 -9.83414000
  -4.92958000  5.39191000-11.10267000
  -4.22611000  5.80433000 -9.85018000
  -7.16574000  1.48900000-11.06732000
  -7.15903000  0.67510000 -9.81831000
  -4.98244000 -5.45934000 -2.44134000
  -4.25614000 -5.85635000 -1.19698000
  -9.40280000 -5.48121000 -2.43079000
 -10.11028000 -5.89334000 -1.18500000
  -7.14531000 -1.63317000 -2.44833000
  -7.14354000 -0.80689000 -1.20379000
  -5.77476000 -6.24310000 -5.75195000
  -6.02242000 -2.03543000 -5.77729000
  -9.67923000 -4.34065000 -5.74935000
  -8.57298000  6.17982000-14.43520000
  -8.30542000  1.80810000-14.43929000
  -4.62964000  4.24720000-14.41438000
  -9.72063000  4.21648000-11.57344000
  -5.79293000  6.20819000-11.58096000
  -6.03504000  1.82881000-11.55807000
  -4.74302000 -4.28615000 -2.87864000
  -8.54080000 -6.29133000 -2.91662000
  -8.29034000 -1.93686000 -2.93664000
  -8.57708000  6.18426000-11.57996000
  -8.30282000  1.80749000-11.56039000
  -4.63256000  4.25051000-11.59031000
  -5.78828000 -6.31766000 -2.94674000
  -6.00323000 -1.97144000 -2.90314000
  -9.68664000 -4.33398000 -2.91755000
  -4.63246000 -4.26654000 -5.73533000
  -8.52826000 -6.29609000 -5.75498000
  -8.30575000 -1.95322000 -5.73563000
  -9.72404000  4.21716000-14.41268000
  -5.78667000  6.20671000-14.42088000
  -6.03815000  1.82419000-14.43374000
  -7.05473000 -4.12225000 -4.32270000
  -7.17905000  4.09871000-13.00246000
  -3.88999000 -2.25660000 -4.30657000
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   83113
 k-point  2 :   0.5000-0.0000 0.0000  plane waves:   83080
 k-point  3 :  -0.0000 0.5000 0.0000  plane waves:   83006
 k-point  4 :   0.5000 0.5000 0.0000  plane waves:   83028

 maximum and minimum number of plane-waves per node :      8338     8277

 maximum number of plane-waves:     83113
 maximum index in each direction: 
   IXMAX=   26   IYMAX=   26   IZMAX=   32
   IXMIN=  -27   IYMIN=  -27   IZMIN=  -32

 NGX is ok and might be reduce to 108
 NGY is ok and might be reduce to 108
 NGZ is ok and might be reduce to 130

 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   192316. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      33240. kBytes
   fftplans  :      10677. kBytes
   grid      :      30865. kBytes
   one-center:        342. kBytes
   wavefun   :      87192. kBytes
 
     INWAV:  cpu time   11.4542: real time   11.4697
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 53   NGY = 53   NGZ = 65
  (NGX  =216   NGY  =216   NGZ  =280)
  gives a total of 182585 points

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


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


 Maximum index for augmentation-charges          729 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.122
 Maximum number of real-space cells 3x 3x 2
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0052: real time    0.0052


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


    POTLOK:  cpu time    0.5425: real time    0.5430
    SETDIJ:  cpu time    0.0241: real time    0.0241
    TRIAL :  cpu time   14.0450: real time   14.0532
    CORREC:  cpu time    4.7089: real time    4.7101
    CHARGE:  cpu time    1.1283: real time    1.1285
    --------------------------------------------
      LOOP:  cpu time   20.4841: real time   20.4951

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7619885E+03  (-0.1397101E-07)
 number of electron     427.0000002 magnetization       5.0000001
 augmentation part       47.2195910 magnetization       3.5935086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       303.30098353
  Ewald energy   TEWEN  =     19582.03692249
  -Hartree energ DENC   =    -39943.10196451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1525.68801608
  PAW double counting   =     38270.04986471   -38417.96896060
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.85625241
  atomic energy  EATOM  =     22614.86287130
  ---------------------------------------------------
  free energy    TOTEN  =      -761.98851942 eV

  energy without entropy =     -761.98851942  energy(sigma->0) =     -761.98851942


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




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


    POTLOK:  cpu time    0.4711: real time    0.4712
    SETDIJ:  cpu time    0.0238: real time    0.0238
    TRIAL :  cpu time   14.0225: real time   14.0586
    CORREC:  cpu time    4.7025: real time    4.7303
    CHARGE:  cpu time    1.1183: real time    1.1292
    --------------------------------------------
      LOOP:  cpu time   20.3392: real time   20.4143

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1606531E-07  (-0.7810022E-08)
 number of electron     427.0000002 magnetization       5.0000001
 augmentation part       47.2195893 magnetization       3.5935098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       303.30098353
  Ewald energy   TEWEN  =     19582.03692249
  -Hartree energ DENC   =    -39943.10476482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1525.68812557
  PAW double counting   =     38270.05278674   -38417.97197646
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.85346779
  atomic energy  EATOM  =     22614.86287130
  ---------------------------------------------------
  free energy    TOTEN  =      -761.98851943 eV

  energy without entropy =     -761.98851943  energy(sigma->0) =     -761.98851943


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


  average scaling for gradient   0.9911


 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.5201  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -53.8984       2 -52.8650       3 -53.6633       4 -53.7387       5 -53.3503
       6 -53.3528       7 -40.3234       8 -40.2705       9 -40.3218      10 -40.2499
      11 -40.2249      12 -40.2920      13 -40.3176      14 -40.3162      15 -40.2663
      16 -40.1906      17 -40.3034      18 -40.2152      19 -40.3246      20 -40.2700
      21 -40.3106      22 -40.2807      23 -40.1163      24 -40.3047      25 -40.4099
      26 -40.3242      27 -40.2676      28 -40.2709      29 -40.2954      30 -40.1983
      31 -41.9470      32 -57.2047      33 -57.1445      34 -57.2008      35 -57.1332
      36 -57.0814      37 -57.1738      38 -57.2010      39 -57.1935      40 -57.1350
      41 -57.1212      42 -57.1855      43 -57.0766      44 -57.2071      45 -57.1345
      46 -57.1900      47 -57.1509      48 -57.0449      49 -57.1871      50 -57.2373
      51 -57.2019      52 -57.1357      53 -57.1462      54 -57.1775      55 -57.0672
      56 -60.1134      57 -57.5534      58 -60.0392      59 -57.4751      60 -60.0874
      61 -57.5105      62 -60.0252      63 -57.4406      64 -59.9426      65 -57.3737
      66 -60.0346      67 -57.4817      68 -60.0419      69 -57.4943      70 -60.0401
      71 -57.4939      72 -59.9624      73 -57.4269      74 -60.0740      75 -57.4847
      76 -60.0889      77 -57.4987      78 -59.9425      79 -57.3969      80 -78.8966
      81 -79.0328      82 -78.8200      83 -78.7755      84 -78.7462      85 -78.7587
      86 -78.7615      87 -78.7808      88 -78.7630      89 -79.0292      90 -78.8432
      91 -78.8001      92 -78.7842      93 -78.7605      94 -78.7641      95 -78.8923
      96 -78.8913      97 -78.8516      98 -79.0703      99 -78.8662     100 -78.8494
     101 -78.7560     102 -78.7796     103 -78.7523     104 -79.4891     105 -79.3001
     106 -77.9383
 
 
 
 E-fermi :  -2.6825     XC(G=0):  -3.9997     alpha+bet : -2.7412


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.4379      1.00000
      2     -25.3305      1.00000
      3     -25.3300      1.00000
      4     -25.3193      1.00000
      5     -25.2627      1.00000
      6     -25.2333      1.00000
      7     -25.2329      1.00000
      8     -25.2156      1.00000
      9     -25.2056      1.00000
     10     -25.1813      1.00000
     11     -25.1379      1.00000
     12     -25.1226      1.00000
     13     -23.2594      1.00000
     14     -23.1764      1.00000
     15     -23.0955      1.00000
     16     -23.0732      1.00000
     17     -23.0699      1.00000
     18     -23.0559      1.00000
     19     -23.0304      1.00000
     20     -22.9772      1.00000
     21     -22.9603      1.00000
     22     -22.9423      1.00000
     23     -22.9337      1.00000
     24     -22.8935      1.00000
     25     -22.2980      1.00000
     26     -22.1443      1.00000
     27     -21.7493      1.00000
     28     -19.7664      1.00000
     29     -19.7598      1.00000
     30     -19.7448      1.00000
     31     -19.7040      1.00000
     32     -19.6979      1.00000
     33     -19.6358      1.00000
     34     -17.4419      1.00000
     35     -17.4232      1.00000
     36     -17.3987      1.00000
     37     -17.3833      1.00000
     38     -17.3638      1.00000
     39     -17.3129      1.00000
     40     -16.8575      1.00000
     41     -16.8462      1.00000
     42     -16.8314      1.00000
     43     -16.7889      1.00000
     44     -16.7832      1.00000
     45     -16.7190      1.00000
     46     -14.8053      1.00000
     47     -14.6865      1.00000
     48     -14.6623      1.00000
     49     -14.6187      1.00000
     50     -14.6008      1.00000
     51     -14.5765      1.00000
     52     -13.3439      1.00000
     53     -13.3296      1.00000
     54     -13.3062      1.00000
     55     -13.2821      1.00000
     56     -13.2629      1.00000
     57     -13.2081      1.00000
     58     -12.9818      1.00000
     59     -12.6435      1.00000
     60     -12.6113      1.00000
     61     -12.5534      1.00000
     62     -12.5096      1.00000
     63     -12.4611      1.00000
     64     -12.0911      1.00000
     65     -11.9643      1.00000
     66     -11.9300      1.00000
     67     -11.9039      1.00000
     68     -11.8826      1.00000
     69     -11.8508      1.00000
     70     -11.2244      1.00000
     71     -11.1803      1.00000
     72     -11.1150      1.00000
     73     -11.0798      1.00000
     74     -11.0767      1.00000
     75     -11.0328      1.00000
     76     -10.8858      1.00000
     77     -10.8661      1.00000
     78     -10.7406      1.00000
     79     -10.6584      1.00000
     80     -10.6387      1.00000
     81     -10.5944      1.00000
     82     -10.5684      1.00000
     83     -10.4872      1.00000
     84     -10.4166      1.00000
     85     -10.2814      1.00000
     86     -10.2423      1.00000
     87     -10.1845      1.00000
     88     -10.1821      1.00000
     89     -10.1309      1.00000
     90     -10.1217      1.00000
     91     -10.0632      1.00000
     92      -9.9171      1.00000
     93      -9.9021      1.00000
     94      -9.6368      1.00000
     95      -9.5904      1.00000
     96      -9.5326      1.00000
     97      -9.4393      1.00000
     98      -9.4131      1.00000
     99      -9.4060      1.00000
    100      -9.3847      1.00000
    101      -9.3110      1.00000
    102      -9.2900      1.00000
    103      -9.2197      1.00000
    104      -9.1607      1.00000
    105      -9.1493      1.00000
    106      -9.1463      1.00000
    107      -9.1309      1.00000
    108      -9.1229      1.00000
    109      -9.1168      1.00000
    110      -9.0887      1.00000
    111      -9.0842      1.00000
    112      -9.0698      1.00000
    113      -9.0554      1.00000
    114      -9.0252      1.00000
    115      -9.0126      1.00000
    116      -9.0062      1.00000
    117      -8.9688      1.00000
    118      -8.9447      1.00000
    119      -8.9118      1.00000
    120      -8.9077      1.00000
    121      -8.8724      1.00000
    122      -8.5788      1.00000
    123      -8.5556      1.00000
    124      -8.5422      1.00000
    125      -8.5057      1.00000
    126      -8.5020      1.00000
    127      -8.4814      1.00000
    128      -8.4263      1.00000
    129      -8.0427      1.00000
    130      -8.0020      1.00000
    131      -7.8392      1.00000
    132      -7.8160      1.00000
    133      -7.7204      1.00000
    134      -7.6859      1.00000
    135      -7.6523      1.00000
    136      -7.4933      1.00000
    137      -7.3995      1.00000
    138      -7.3169      1.00000
    139      -7.3042      1.00000
    140      -7.2483      1.00000
    141      -7.2062      1.00000
    142      -7.1467      1.00000
    143      -7.1036      1.00000
    144      -7.0767      1.00000
    145      -6.9949      1.00000
    146      -6.8809      1.00000
    147      -6.8061      1.00000
    148      -6.8015      1.00000
    149      -6.7282      1.00000
    150      -6.6950      1.00000
    151      -6.6213      1.00000
    152      -6.6085      1.00000
    153      -6.5379      1.00000
    154      -6.5325      1.00000
    155      -6.5102      1.00000
    156      -6.4841      1.00000
    157      -6.4695      1.00000
    158      -6.4587      1.00000
    159      -6.4348      1.00000
    160      -6.3990      1.00000
    161      -6.3154      1.00000
    162      -6.2602      1.00000
    163      -6.2491      1.00000
    164      -6.2332      1.00000
    165      -6.1699      1.00000
    166      -6.1451      1.00000
    167      -5.9471      1.00000
    168      -5.9204      1.00000
    169      -5.8406      1.00000
    170      -5.7643      1.00000
    171      -5.7057      1.00000
    172      -5.6950      1.00000
    173      -5.6765      1.00000
    174      -5.6654      1.00000
    175      -5.6375      1.00000
    176      -5.5618      1.00000
    177      -5.5609      1.00000
    178      -5.5417      1.00000
    179      -5.4996      1.00000
    180      -5.4896      1.00000
    181      -5.4671      1.00000
    182      -5.4412      1.00000
    183      -5.4011      1.00000
    184      -5.3571      1.00000
    185      -5.2049      1.00000
    186      -5.1772      1.00000
    187      -5.1272      1.00000
    188      -5.0946      1.00000
    189      -5.0489      1.00000
    190      -5.0002      1.00000
    191      -4.9916      1.00000
    192      -4.9380      1.00000
    193      -4.8975      1.00000
    194      -4.8914      1.00000
    195      -4.8586      1.00000
    196      -4.7976      1.00000
    197      -4.7789      1.00000
    198      -4.7576      1.00000
    199      -4.7503      1.00000
    200      -4.7301      1.00000
    201      -4.7222      1.00000
    202      -4.7054      1.00000
    203      -4.6976      1.00000
    204      -4.6648      1.00000
    205      -4.6545      1.00000
    206      -4.6435      1.00000
    207      -4.5918      1.00000
    208      -4.4486      1.00000
    209      -4.3224      1.00000
    210      -3.8386      1.00000
    211      -3.7238      1.00000
    212      -3.6104      1.00000
    213      -3.5347      1.00000
    214      -3.4035      1.00000
    215      -3.3322      1.00000
    216      -3.1474      1.00000
    217      -2.6075      0.00000
    218      -2.5079      0.00000
    219      -2.3889      0.00000
    220      -2.3651      0.00000
    221      -2.2053      0.00000
    222      -2.2017      0.00000
    223      -1.7813      0.00000
    224      -1.4985      0.00000
    225      -1.1984      0.00000
    226      -1.0473      0.00000
    227      -1.0043      0.00000
    228      -0.9870      0.00000
    229      -0.9450      0.00000
    230      -0.9032      0.00000
    231      -0.8950      0.00000
    232      -0.8296      0.00000
    233      -0.7881      0.00000
    234      -0.6868      0.00000
    235       0.4040      0.00000
    236       0.4353      0.00000
    237       0.4429      0.00000
    238       0.4955      0.00000
    239       0.5339      0.00000
    240       0.5959      0.00000
    241       0.7305      0.00000
    242       0.7614      0.00000
    243       0.8586      0.00000
    244       0.9341      0.00000
    245       0.9444      0.00000
    246       1.0901      0.00000
    247       1.1098      0.00000
    248       1.3834      0.00000
    249       1.5622      0.00000
    250       1.7049      0.00000
    251       1.7832      0.00000
    252       1.8784      0.00000
    253       1.9042      0.00000
    254       2.0138      0.00000
    255       2.1021      0.00000
    256       2.1552      0.00000
    257       2.1960      0.00000
    258       2.2338      0.00000
    259       2.3092      0.00000
    260       2.3215      0.00000
    261       2.3276      0.00000
    262       2.4262      0.00000
    263       2.5277      0.00000
    264       2.5674      0.00000
    265       2.5865      0.00000
    266       2.6575      0.00000
    267       2.6798      0.00000
    268       2.7380      0.00000
    269       2.7618      0.00000
    270       2.8469      0.00000

 k-point     2 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.4379      1.00000
      2     -25.3305      1.00000
      3     -25.3300      1.00000
      4     -25.3192      1.00000
      5     -25.2627      1.00000
      6     -25.2332      1.00000
      7     -25.2329      1.00000
      8     -25.2156      1.00000
      9     -25.2056      1.00000
     10     -25.1813      1.00000
     11     -25.1379      1.00000
     12     -25.1226      1.00000
     13     -23.2594      1.00000
     14     -23.1764      1.00000
     15     -23.0955      1.00000
     16     -23.0732      1.00000
     17     -23.0698      1.00000
     18     -23.0559      1.00000
     19     -23.0304      1.00000
     20     -22.9772      1.00000
     21     -22.9603      1.00000
     22     -22.9423      1.00000
     23     -22.9336      1.00000
     24     -22.8935      1.00000
     25     -22.2980      1.00000
     26     -22.1443      1.00000
     27     -21.7493      1.00000
     28     -19.7661      1.00000
     29     -19.7600      1.00000
     30     -19.7448      1.00000
     31     -19.7040      1.00000
     32     -19.6979      1.00000
     33     -19.6358      1.00000
     34     -17.4335      1.00000
     35     -17.4302      1.00000
     36     -17.3985      1.00000
     37     -17.3846      1.00000
     38     -17.3640      1.00000
     39     -17.3131      1.00000
     40     -16.8574      1.00000
     41     -16.8463      1.00000
     42     -16.8314      1.00000
     43     -16.7890      1.00000
     44     -16.7833      1.00000
     45     -16.7190      1.00000
     46     -14.7614      1.00000
     47     -14.7310      1.00000
     48     -14.6649      1.00000
     49     -14.6161      1.00000
     50     -14.6038      1.00000
     51     -14.5772      1.00000
     52     -13.3419      1.00000
     53     -13.3336      1.00000
     54     -13.3060      1.00000
     55     -13.2849      1.00000
     56     -13.2645      1.00000
     57     -13.2095      1.00000
     58     -12.8965      1.00000
     59     -12.7369      1.00000
     60     -12.6100      1.00000
     61     -12.5457      1.00000
     62     -12.4988      1.00000
     63     -12.4834      1.00000
     64     -12.0319      1.00000
     65     -11.9919      1.00000
     66     -11.9403      1.00000
     67     -11.9001      1.00000
     68     -11.8872      1.00000
     69     -11.8529      1.00000
     70     -11.2774      1.00000
     71     -11.1977      1.00000
     72     -11.1737      1.00000
     73     -11.0431      1.00000
     74     -10.9288      1.00000
     75     -10.9092      1.00000
     76     -10.8986      1.00000
     77     -10.8769      1.00000
     78     -10.7704      1.00000
     79     -10.7504      1.00000
     80     -10.7320      1.00000
     81     -10.6389      1.00000
     82     -10.5734      1.00000
     83     -10.4113      1.00000
     84     -10.3210      1.00000
     85     -10.2611      1.00000
     86     -10.2293      1.00000
     87     -10.2216      1.00000
     88     -10.1913      1.00000
     89     -10.1616      1.00000
     90     -10.1235      1.00000
     91     -10.0829      1.00000
     92      -9.9425      1.00000
     93      -9.8856      1.00000
     94      -9.6418      1.00000
     95      -9.5984      1.00000
     96      -9.5328      1.00000
     97      -9.4427      1.00000
     98      -9.4078      1.00000
     99      -9.3791      1.00000
    100      -9.3467      1.00000
    101      -9.3336      1.00000
    102      -9.2974      1.00000
    103      -9.2147      1.00000
    104      -9.1772      1.00000
    105      -9.1426      1.00000
    106      -9.1351      1.00000
    107      -9.1207      1.00000
    108      -9.1143      1.00000
    109      -9.0909      1.00000
    110      -9.0853      1.00000
    111      -9.0784      1.00000
    112      -9.0635      1.00000
    113      -9.0599      1.00000
    114      -9.0400      1.00000
    115      -9.0321      1.00000
    116      -9.0044      1.00000
    117      -8.9812      1.00000
    118      -8.9541      1.00000
    119      -8.9366      1.00000
    120      -8.9098      1.00000
    121      -8.8704      1.00000
    122      -8.5764      1.00000
    123      -8.5573      1.00000
    124      -8.5414      1.00000
    125      -8.5128      1.00000
    126      -8.5042      1.00000
    127      -8.4839      1.00000
    128      -8.4271      1.00000
    129      -7.9914      1.00000
    130      -7.9330      1.00000
    131      -7.8960      1.00000
    132      -7.8527      1.00000
    133      -7.7743      1.00000
    134      -7.6554      1.00000
    135      -7.6013      1.00000
    136      -7.4562      1.00000
    137      -7.4455      1.00000
    138      -7.3923      1.00000
    139      -7.3658      1.00000
    140      -7.2112      1.00000
    141      -7.1724      1.00000
    142      -7.1085      1.00000
    143      -7.0754      1.00000
    144      -7.0560      1.00000
    145      -6.9945      1.00000
    146      -6.8975      1.00000
    147      -6.8382      1.00000
    148      -6.8033      1.00000
    149      -6.7314      1.00000
    150      -6.7024      1.00000
    151      -6.6297      1.00000
    152      -6.6089      1.00000
    153      -6.5443      1.00000
    154      -6.5177      1.00000
    155      -6.4914      1.00000
    156      -6.4868      1.00000
    157      -6.4678      1.00000
    158      -6.4580      1.00000
    159      -6.4415      1.00000
    160      -6.3965      1.00000
    161      -6.3275      1.00000
    162      -6.2590      1.00000
    163      -6.2512      1.00000
    164      -6.2221      1.00000
    165      -6.1654      1.00000
    166      -6.1460      1.00000
    167      -5.9448      1.00000
    168      -5.9239      1.00000
    169      -5.8436      1.00000
    170      -5.7680      1.00000
    171      -5.7062      1.00000
    172      -5.6783      1.00000
    173      -5.6666      1.00000
    174      -5.6594      1.00000
    175      -5.6368      1.00000
    176      -5.5783      1.00000
    177      -5.5616      1.00000
    178      -5.5437      1.00000
    179      -5.5011      1.00000
    180      -5.4811      1.00000
    181      -5.4667      1.00000
    182      -5.4347      1.00000
    183      -5.4021      1.00000
    184      -5.3886      1.00000
    185      -5.1949      1.00000
    186      -5.1556      1.00000
    187      -5.1285      1.00000
    188      -5.1207      1.00000
    189      -5.0371      1.00000
    190      -5.0080      1.00000
    191      -4.9995      1.00000
    192      -4.9203      1.00000
    193      -4.9039      1.00000
    194      -4.8958      1.00000
    195      -4.8289      1.00000
    196      -4.8184      1.00000
    197      -4.7798      1.00000
    198      -4.7533      1.00000
    199      -4.7413      1.00000
    200      -4.7251      1.00000
    201      -4.7174      1.00000
    202      -4.7091      1.00000
    203      -4.6983      1.00000
    204      -4.6768      1.00000
    205      -4.6631      1.00000
    206      -4.6443      1.00000
    207      -4.5934      1.00000
    208      -4.4485      1.00000
    209      -4.3240      1.00000
    210      -3.8399      1.00000
    211      -3.7237      1.00000
    212      -3.6095      1.00000
    213      -3.5341      1.00000
    214      -3.3933      1.00000
    215      -3.3405      1.00000
    216      -3.1491      1.00000
    217      -2.5968      0.00000
    218      -2.4861      0.00000
    219      -2.4217      0.00000
    220      -2.3655      0.00000
    221      -2.2053      0.00000
    222      -2.2015      0.00000
    223      -1.7812      0.00000
    224      -1.5002      0.00000
    225      -1.2032      0.00000
    226      -1.0254      0.00000
    227      -1.0058      0.00000
    228      -0.9681      0.00000
    229      -0.9495      0.00000
    230      -0.8844      0.00000
    231      -0.8745      0.00000
    232      -0.8440      0.00000
    233      -0.7931      0.00000
    234      -0.7512      0.00000
    235       0.4152      0.00000
    236       0.4415      0.00000
    237       0.4611      0.00000
    238       0.4887      0.00000
    239       0.5135      0.00000
    240       0.5819      0.00000
    241       0.7922      0.00000
    242       0.8229      0.00000
    243       0.8824      0.00000
    244       0.9222      0.00000
    245       0.9698      0.00000
    246       1.1061      0.00000
    247       1.1988      0.00000
    248       1.2150      0.00000
    249       1.5757      0.00000
    250       1.6130      0.00000
    251       1.6583      0.00000
    252       1.7313      0.00000
    253       1.8282      0.00000
    254       1.8785      0.00000
    255       2.0453      0.00000
    256       2.0655      0.00000
    257       2.1017      0.00000
    258       2.1972      0.00000
    259       2.4970      0.00000
    260       2.5208      0.00000
    261       2.5341      0.00000
    262       2.5788      0.00000
    263       2.6088      0.00000
    264       2.6937      0.00000
    265       2.7094      0.00000
    266       2.7793      0.00000
    267       2.7943      0.00000
    268       2.8144      0.00000
    269       2.9103      0.00000
    270       3.0064      0.00000

 k-point     3 :      -0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -25.4379      1.00000
      2     -25.3306      1.00000
      3     -25.3300      1.00000
      4     -25.3192      1.00000
      5     -25.2627      1.00000
      6     -25.2332      1.00000
      7     -25.2329      1.00000
      8     -25.2156      1.00000
      9     -25.2056      1.00000
     10     -25.1813      1.00000
     11     -25.1379      1.00000
     12     -25.1226      1.00000
     13     -23.2594      1.00000
     14     -23.1764      1.00000
     15     -23.0955      1.00000
     16     -23.0732      1.00000
     17     -23.0699      1.00000
     18     -23.0559      1.00000
     19     -23.0304      1.00000
     20     -22.9772      1.00000
     21     -22.9603      1.00000
     22     -22.9423      1.00000
     23     -22.9336      1.00000
     24     -22.8935      1.00000
     25     -22.2980      1.00000
     26     -22.1442      1.00000
     27     -21.7493      1.00000
     28     -19.7661      1.00000
     29     -19.7600      1.00000
     30     -19.7448      1.00000
     31     -19.7039      1.00000
     32     -19.6980      1.00000
     33     -19.6358      1.00000
     34     -17.4350      1.00000
     35     -17.4289      1.00000
     36     -17.3986      1.00000
     37     -17.3837      1.00000
     38     -17.3645      1.00000
     39     -17.3133      1.00000
     40     -16.8574      1.00000
     41     -16.8463      1.00000
     42     -16.8314      1.00000
     43     -16.7889      1.00000
     44     -16.7833      1.00000
     45     -16.7190      1.00000
     46     -14.7657      1.00000
     47     -14.7217      1.00000
     48     -14.6692      1.00000
     49     -14.6161      1.00000
     50     -14.6041      1.00000
     51     -14.5778      1.00000
     52     -13.3411      1.00000
     53     -13.3348      1.00000
     54     -13.3063      1.00000
     55     -13.2812      1.00000
     56     -13.2682      1.00000
     57     -13.2100      1.00000
     58     -12.8819      1.00000
     59     -12.7514      1.00000
     60     -12.6123      1.00000
     61     -12.5395      1.00000
     62     -12.5056      1.00000
     63     -12.4824      1.00000
     64     -12.0223      1.00000
     65     -11.9981      1.00000
     66     -11.9382      1.00000
     67     -11.8999      1.00000
     68     -11.8887      1.00000
     69     -11.8543      1.00000
     70     -11.2715      1.00000
     71     -11.1941      1.00000
     72     -11.1824      1.00000
     73     -11.0196      1.00000
     74     -10.9755      1.00000
     75     -10.9340      1.00000
     76     -10.8716      1.00000
     77     -10.8671      1.00000
     78     -10.7603      1.00000
     79     -10.7532      1.00000
     80     -10.7336      1.00000
     81     -10.6117      1.00000
     82     -10.5740      1.00000
     83     -10.4352      1.00000
     84     -10.3343      1.00000
     85     -10.2598      1.00000
     86     -10.2264      1.00000
     87     -10.2165      1.00000
     88     -10.1954      1.00000
     89     -10.1546      1.00000
     90     -10.1251      1.00000
     91     -10.0708      1.00000
     92      -9.9521      1.00000
     93      -9.8860      1.00000
     94      -9.6409      1.00000
     95      -9.6012      1.00000
     96      -9.5333      1.00000
     97      -9.4305      1.00000
     98      -9.4036      1.00000
     99      -9.3708      1.00000
    100      -9.3423      1.00000
    101      -9.3343      1.00000
    102      -9.3074      1.00000
    103      -9.2381      1.00000
    104      -9.1763      1.00000
    105      -9.1580      1.00000
    106      -9.1452      1.00000
    107      -9.1225      1.00000
    108      -9.1122      1.00000
    109      -9.0994      1.00000
    110      -9.0760      1.00000
    111      -9.0711      1.00000
    112      -9.0604      1.00000
    113      -9.0525      1.00000
    114      -9.0214      1.00000
    115      -9.0145      1.00000
    116      -9.0087      1.00000
    117      -8.9827      1.00000
    118      -8.9564      1.00000
    119      -8.9381      1.00000
    120      -8.9107      1.00000
    121      -8.8823      1.00000
    122      -8.5745      1.00000
    123      -8.5582      1.00000
    124      -8.5414      1.00000
    125      -8.5086      1.00000
    126      -8.5011      1.00000
    127      -8.4789      1.00000
    128      -8.4262      1.00000
    129      -8.0223      1.00000
    130      -7.9691      1.00000
    131      -7.9059      1.00000
    132      -7.8295      1.00000
    133      -7.7139      1.00000
    134      -7.6855      1.00000
    135      -7.5582      1.00000
    136      -7.4942      1.00000
    137      -7.4397      1.00000
    138      -7.3958      1.00000
    139      -7.2988      1.00000
    140      -7.2478      1.00000
    141      -7.1582      1.00000
    142      -7.1289      1.00000
    143      -7.0942      1.00000
    144      -7.0662      1.00000
    145      -7.0267      1.00000
    146      -6.8810      1.00000
    147      -6.8136      1.00000
    148      -6.8102      1.00000
    149      -6.7262      1.00000
    150      -6.6892      1.00000
    151      -6.6486      1.00000
    152      -6.6020      1.00000
    153      -6.5398      1.00000
    154      -6.5234      1.00000
    155      -6.5024      1.00000
    156      -6.4853      1.00000
    157      -6.4688      1.00000
    158      -6.4520      1.00000
    159      -6.4452      1.00000
    160      -6.3656      1.00000
    161      -6.3444      1.00000
    162      -6.2614      1.00000
    163      -6.2470      1.00000
    164      -6.2262      1.00000
    165      -6.1672      1.00000
    166      -6.1481      1.00000
    167      -5.9441      1.00000
    168      -5.9264      1.00000
    169      -5.8435      1.00000
    170      -5.7651      1.00000
    171      -5.7032      1.00000
    172      -5.6793      1.00000
    173      -5.6671      1.00000
    174      -5.6604      1.00000
    175      -5.6379      1.00000
    176      -5.5752      1.00000
    177      -5.5617      1.00000
    178      -5.5414      1.00000
    179      -5.5059      1.00000
    180      -5.4961      1.00000
    181      -5.4470      1.00000
    182      -5.4341      1.00000
    183      -5.4271      1.00000
    184      -5.3619      1.00000
    185      -5.2006      1.00000
    186      -5.1510      1.00000
    187      -5.1243      1.00000
    188      -5.1222      1.00000
    189      -5.0387      1.00000
    190      -5.0042      1.00000
    191      -4.9937      1.00000
    192      -4.9403      1.00000
    193      -4.8938      1.00000
    194      -4.8829      1.00000
    195      -4.8452      1.00000
    196      -4.8293      1.00000
    197      -4.7805      1.00000
    198      -4.7489      1.00000
    199      -4.7443      1.00000
    200      -4.7278      1.00000
    201      -4.7196      1.00000
    202      -4.7073      1.00000
    203      -4.6959      1.00000
    204      -4.6680      1.00000
    205      -4.6588      1.00000
    206      -4.6501      1.00000
    207      -4.5951      1.00000
    208      -4.4462      1.00000
    209      -4.3225      1.00000
    210      -3.8391      1.00000
    211      -3.7239      1.00000
    212      -3.6100      1.00000
    213      -3.5345      1.00000
    214      -3.4026      1.00000
    215      -3.3332      1.00000
    216      -3.1468      1.00000
    217      -2.5969      0.00000
    218      -2.4861      0.00000
    219      -2.4216      0.00000
    220      -2.3655      0.00000
    221      -2.2053      0.00000
    222      -2.2015      0.00000
    223      -1.7817      0.00000
    224      -1.5004      0.00000
    225      -1.2027      0.00000
    226      -1.0306      0.00000
    227      -1.0012      0.00000
    228      -0.9847      0.00000
    229      -0.9378      0.00000
    230      -0.8847      0.00000
    231      -0.8714      0.00000
    232      -0.8393      0.00000
    233      -0.7828      0.00000
    234      -0.7628      0.00000
    235       0.4260      0.00000
    236       0.4290      0.00000
    237       0.4515      0.00000
    238       0.5024      0.00000
    239       0.5153      0.00000
    240       0.5774      0.00000
    241       0.7773      0.00000
    242       0.8489      0.00000
    243       0.8707      0.00000
    244       0.9170      0.00000
    245       0.9756      0.00000
    246       1.1055      0.00000
    247       1.1969      0.00000
    248       1.2199      0.00000
    249       1.5542      0.00000
    250       1.6431      0.00000
    251       1.6810      0.00000
    252       1.7116      0.00000
    253       1.7873      0.00000
    254       1.8916      0.00000
    255       2.0171      0.00000
    256       2.0886      0.00000
    257       2.1553      0.00000
    258       2.1657      0.00000
    259       2.4899      0.00000
    260       2.5088      0.00000
    261       2.5263      0.00000
    262       2.5580      0.00000
    263       2.6125      0.00000
    264       2.6775      0.00000
    265       2.7215      0.00000
    266       2.7442      0.00000
    267       2.7554      0.00000
    268       2.7912      0.00000
    269       2.8098      0.00000
    270       2.9300      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -25.4379      1.00000
      2     -25.3306      1.00000
      3     -25.3300      1.00000
      4     -25.3192      1.00000
      5     -25.2627      1.00000
      6     -25.2332      1.00000
      7     -25.2329      1.00000
      8     -25.2156      1.00000
      9     -25.2056      1.00000
     10     -25.1813      1.00000
     11     -25.1379      1.00000
     12     -25.1226      1.00000
     13     -23.2594      1.00000
     14     -23.1764      1.00000
     15     -23.0955      1.00000
     16     -23.0732      1.00000
     17     -23.0699      1.00000
     18     -23.0559      1.00000
     19     -23.0304      1.00000
     20     -22.9772      1.00000
     21     -22.9603      1.00000
     22     -22.9423      1.00000
     23     -22.9336      1.00000
     24     -22.8935      1.00000
     25     -22.2980      1.00000
     26     -22.1442      1.00000
     27     -21.7493      1.00000
     28     -19.7663      1.00000
     29     -19.7597      1.00000
     30     -19.7448      1.00000
     31     -19.7040      1.00000
     32     -19.6980      1.00000
     33     -19.6358      1.00000
     34     -17.4393      1.00000
     35     -17.4231      1.00000
     36     -17.3987      1.00000
     37     -17.3852      1.00000
     38     -17.3641      1.00000
     39     -17.3135      1.00000
     40     -16.8575      1.00000
     41     -16.8462      1.00000
     42     -16.8314      1.00000
     43     -16.7890      1.00000
     44     -16.7832      1.00000
     45     -16.7191      1.00000
     46     -14.7670      1.00000
     47     -14.7044      1.00000
     48     -14.6853      1.00000
     49     -14.6189      1.00000
     50     -14.6008      1.00000
     51     -14.5790      1.00000
     52     -13.3472      1.00000
     53     -13.3266      1.00000
     54     -13.3061      1.00000
     55     -13.2851      1.00000
     56     -13.2668      1.00000
     57     -13.2113      1.00000
     58     -12.8521      1.00000
     59     -12.7675      1.00000
     60     -12.6291      1.00000
     61     -12.5472      1.00000
     62     -12.5194      1.00000
     63     -12.4614      1.00000
     64     -12.0155      1.00000
     65     -11.9729      1.00000
     66     -11.9622      1.00000
     67     -11.9060      1.00000
     68     -11.8833      1.00000
     69     -11.8557      1.00000
     70     -11.2713      1.00000
     71     -11.2166      1.00000
     72     -11.1388      1.00000
     73     -11.0238      1.00000
     74     -10.9715      1.00000
     75     -10.9512      1.00000
     76     -10.8972      1.00000
     77     -10.8670      1.00000
     78     -10.7561      1.00000
     79     -10.7297      1.00000
     80     -10.7259      1.00000
     81     -10.6315      1.00000
     82     -10.5781      1.00000
     83     -10.4267      1.00000
     84     -10.3605      1.00000
     85     -10.2993      1.00000
     86     -10.2132      1.00000
     87     -10.1894      1.00000
     88     -10.1473      1.00000
     89     -10.1358      1.00000
     90     -10.1222      1.00000
     91     -10.0673      1.00000
     92      -9.9881      1.00000
     93      -9.8912      1.00000
     94      -9.6425      1.00000
     95      -9.5944      1.00000
     96      -9.5499      1.00000
     97      -9.4361      1.00000
     98      -9.4077      1.00000
     99      -9.3847      1.00000
    100      -9.3349      1.00000
    101      -9.3206      1.00000
    102      -9.2970      1.00000
    103      -9.2361      1.00000
    104      -9.1690      1.00000
    105      -9.1620      1.00000
    106      -9.1454      1.00000
    107      -9.1292      1.00000
    108      -9.1104      1.00000
    109      -9.0906      1.00000
    110      -9.0881      1.00000
    111      -9.0608      1.00000
    112      -9.0488      1.00000
    113      -9.0434      1.00000
    114      -9.0333      1.00000
    115      -9.0250      1.00000
    116      -9.0118      1.00000
    117      -8.9760      1.00000
    118      -8.9656      1.00000
    119      -8.9285      1.00000
    120      -8.9172      1.00000
    121      -8.8918      1.00000
    122      -8.5778      1.00000
    123      -8.5547      1.00000
    124      -8.5428      1.00000
    125      -8.5085      1.00000
    126      -8.5036      1.00000
    127      -8.4819      1.00000
    128      -8.4267      1.00000
    129      -7.9485      1.00000
    130      -7.9466      1.00000
    131      -7.9191      1.00000
    132      -7.8679      1.00000
    133      -7.7710      1.00000
    134      -7.6650      1.00000
    135      -7.5377      1.00000
    136      -7.5031      1.00000
    137      -7.4685      1.00000
    138      -7.3735      1.00000
    139      -7.3551      1.00000
    140      -7.2248      1.00000
    141      -7.1494      1.00000
    142      -7.1334      1.00000
    143      -7.0996      1.00000
    144      -7.0294      1.00000
    145      -6.9844      1.00000
    146      -6.8989      1.00000
    147      -6.8433      1.00000
    148      -6.8043      1.00000
    149      -6.7314      1.00000
    150      -6.6982      1.00000
    151      -6.6490      1.00000
    152      -6.5932      1.00000
    153      -6.5366      1.00000
    154      -6.5340      1.00000
    155      -6.5007      1.00000
    156      -6.4733      1.00000
    157      -6.4637      1.00000
    158      -6.4567      1.00000
    159      -6.4395      1.00000
    160      -6.3754      1.00000
    161      -6.3491      1.00000
    162      -6.2529      1.00000
    163      -6.2438      1.00000
    164      -6.2322      1.00000
    165      -6.1671      1.00000
    166      -6.1443      1.00000
    167      -5.9473      1.00000
    168      -5.9278      1.00000
    169      -5.8418      1.00000
    170      -5.7659      1.00000
    171      -5.7048      1.00000
    172      -5.6795      1.00000
    173      -5.6691      1.00000
    174      -5.6618      1.00000
    175      -5.6347      1.00000
    176      -5.5733      1.00000
    177      -5.5615      1.00000
    178      -5.5445      1.00000
    179      -5.4987      1.00000
    180      -5.4875      1.00000
    181      -5.4630      1.00000
    182      -5.4308      1.00000
    183      -5.4058      1.00000
    184      -5.3860      1.00000
    185      -5.1981      1.00000
    186      -5.1689      1.00000
    187      -5.1283      1.00000
    188      -5.1019      1.00000
    189      -5.0387      1.00000
    190      -5.0119      1.00000
    191      -4.9929      1.00000
    192      -4.9238      1.00000
    193      -4.9092      1.00000
    194      -4.8863      1.00000
    195      -4.8677      1.00000
    196      -4.8023      1.00000
    197      -4.7800      1.00000
    198      -4.7550      1.00000
    199      -4.7479      1.00000
    200      -4.7221      1.00000
    201      -4.7144      1.00000
    202      -4.7131      1.00000
    203      -4.6902      1.00000
    204      -4.6631      1.00000
    205      -4.6575      1.00000
    206      -4.6492      1.00000
    207      -4.5964      1.00000
    208      -4.4471      1.00000
    209      -4.3233      1.00000
    210      -3.8382      1.00000
    211      -3.7238      1.00000
    212      -3.6109      1.00000
    213      -3.5349      1.00000
    214      -3.3923      1.00000
    215      -3.3407      1.00000
    216      -3.1489      1.00000
    217      -2.6075      0.00000
    218      -2.5078      0.00000
    219      -2.3889      0.00000
    220      -2.3651      0.00000
    221      -2.2053      0.00000
    222      -2.2016      0.00000
    223      -1.7817      0.00000
    224      -1.4985      0.00000
    225      -1.1990      0.00000
    226      -1.0044      0.00000
    227      -0.9968      0.00000
    228      -0.9709      0.00000
    229      -0.9497      0.00000
    230      -0.9132      0.00000
    231      -0.8950      0.00000
    232      -0.8631      0.00000
    233      -0.8228      0.00000
    234      -0.6870      0.00000
    235       0.4031      0.00000
    236       0.4428      0.00000
    237       0.4689      0.00000
    238       0.4994      0.00000
    239       0.5210      0.00000
    240       0.5674      0.00000
    241       0.8107      0.00000
    242       0.8430      0.00000
    243       0.8655      0.00000
    244       0.8706      0.00000
    245       1.0122      0.00000
    246       1.0906      0.00000
    247       1.1982      0.00000
    248       1.2153      0.00000
    249       1.5563      0.00000
    250       1.6329      0.00000
    251       1.6664      0.00000
    252       1.7567      0.00000
    253       1.8130      0.00000
    254       1.8606      0.00000
    255       1.9698      0.00000
    256       2.1091      0.00000
    257       2.1626      0.00000
    258       2.1901      0.00000
    259       2.4867      0.00000
    260       2.5032      0.00000
    261       2.5537      0.00000
    262       2.5682      0.00000
    263       2.6236      0.00000
    264       2.6334      0.00000
    265       2.6845      0.00000
    266       2.7582      0.00000
    267       2.7677      0.00000
    268       2.7925      0.00000
    269       2.8124      0.00000
    270       2.9736      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.4720      1.00000
      2     -25.3494      1.00000
      3     -25.3261      1.00000
      4     -25.2969      1.00000
      5     -25.2948      1.00000
      6     -25.2436      1.00000
      7     -25.2204      1.00000
      8     -25.1539      1.00000
      9     -25.1531      1.00000
     10     -25.1530      1.00000
     11     -25.1308      1.00000
     12     -25.0613      1.00000
     13     -23.3012      1.00000
     14     -23.1743      1.00000
     15     -23.1514      1.00000
     16     -23.0671      1.00000
     17     -23.0520      1.00000
     18     -23.0123      1.00000
     19     -23.0029      1.00000
     20     -22.9687      1.00000
     21     -22.9439      1.00000
     22     -22.9185      1.00000
     23     -22.8692      1.00000
     24     -22.8005      1.00000
     25     -22.3215      1.00000
     26     -22.1288      1.00000
     27     -21.5089      1.00000
     28     -19.7713      1.00000
     29     -19.7610      1.00000
     30     -19.7458      1.00000
     31     -19.7028      1.00000
     32     -19.6978      1.00000
     33     -19.6298      1.00000
     34     -17.4487      1.00000
     35     -17.4294      1.00000
     36     -17.4008      1.00000
     37     -17.3762      1.00000
     38     -17.3661      1.00000
     39     -17.2963      1.00000
     40     -16.8597      1.00000
     41     -16.8468      1.00000
     42     -16.8318      1.00000
     43     -16.7881      1.00000
     44     -16.7852      1.00000
     45     -16.7181      1.00000
     46     -14.8089      1.00000
     47     -14.6921      1.00000
     48     -14.6421      1.00000
     49     -14.6258      1.00000
     50     -14.6206      1.00000
     51     -14.5373      1.00000
     52     -13.3497      1.00000
     53     -13.3299      1.00000
     54     -13.3068      1.00000
     55     -13.2771      1.00000
     56     -13.2632      1.00000
     57     -13.1970      1.00000
     58     -12.9717      1.00000
     59     -12.6270      1.00000
     60     -12.5971      1.00000
     61     -12.5693      1.00000
     62     -12.4979      1.00000
     63     -12.4096      1.00000
     64     -12.0908      1.00000
     65     -11.9571      1.00000
     66     -11.9153      1.00000
     67     -11.9069      1.00000
     68     -11.8943      1.00000
     69     -11.8089      1.00000
     70     -11.2277      1.00000
     71     -11.1898      1.00000
     72     -11.0822      1.00000
     73     -11.0564      1.00000
     74     -11.0472      1.00000
     75     -11.0053      1.00000
     76     -10.8880      1.00000
     77     -10.8188      1.00000
     78     -10.7513      1.00000
     79     -10.6335      1.00000
     80     -10.6058      1.00000
     81     -10.5456      1.00000
     82     -10.5149      1.00000
     83     -10.4711      1.00000
     84     -10.3491      1.00000
     85     -10.2357      1.00000
     86     -10.1996      1.00000
     87     -10.1625      1.00000
     88     -10.1448      1.00000
     89     -10.0753      1.00000
     90     -10.0661      1.00000
     91     -10.0292      1.00000
     92      -9.9135      1.00000
     93      -9.8488      1.00000
     94      -9.6623      1.00000
     95      -9.5902      1.00000
     96      -9.5255      1.00000
     97      -9.4537      1.00000
     98      -9.4302      1.00000
     99      -9.4093      1.00000
    100      -9.3189      1.00000
    101      -9.2895      1.00000
    102      -9.2609      1.00000
    103      -9.2043      1.00000
    104      -9.1776      1.00000
    105      -9.1583      1.00000
    106      -9.1341      1.00000
    107      -9.1267      1.00000
    108      -9.1176      1.00000
    109      -9.0917      1.00000
    110      -9.0771      1.00000
    111      -9.0657      1.00000
    112      -9.0456      1.00000
    113      -9.0157      1.00000
    114      -9.0137      1.00000
    115      -8.9841      1.00000
    116      -8.9759      1.00000
    117      -8.9430      1.00000
    118      -8.9131      1.00000
    119      -8.9009      1.00000
    120      -8.8407      1.00000
    121      -8.8099      1.00000
    122      -8.5808      1.00000
    123      -8.5562      1.00000
    124      -8.5421      1.00000
    125      -8.4981      1.00000
    126      -8.4952      1.00000
    127      -8.4364      1.00000
    128      -8.4085      1.00000
    129      -8.0671      1.00000
    130      -8.0293      1.00000
    131      -7.8688      1.00000
    132      -7.7264      1.00000
    133      -7.7172      1.00000
    134      -7.6673      1.00000
    135      -7.6073      1.00000
    136      -7.5888      1.00000
    137      -7.3794      1.00000
    138      -7.3199      1.00000
    139      -7.3041      1.00000
    140      -7.2727      1.00000
    141      -7.2660      1.00000
    142      -7.1700      1.00000
    143      -7.1377      1.00000
    144      -7.1109      1.00000
    145      -6.9703      1.00000
    146      -6.9139      1.00000
    147      -6.8196      1.00000
    148      -6.7417      1.00000
    149      -6.6333      1.00000
    150      -6.5235      1.00000
    151      -6.5091      1.00000
    152      -6.4851      1.00000
    153      -6.4595      1.00000
    154      -6.4347      1.00000
    155      -6.4098      1.00000
    156      -6.3978      1.00000
    157      -6.3855      1.00000
    158      -6.3574      1.00000
    159      -6.2601      1.00000
    160      -6.2086      1.00000
    161      -6.1481      1.00000
    162      -6.0975      1.00000
    163      -6.0431      1.00000
    164      -6.0349      1.00000
    165      -5.8732      1.00000
    166      -5.8610      1.00000
    167      -5.8499      1.00000
    168      -5.8091      1.00000
    169      -5.7114      1.00000
    170      -5.6834      1.00000
    171      -5.6444      1.00000
    172      -5.6103      1.00000
    173      -5.5930      1.00000
    174      -5.5848      1.00000
    175      -5.5177      1.00000
    176      -5.4853      1.00000
    177      -5.4661      1.00000
    178      -5.4651      1.00000
    179      -5.4391      1.00000
    180      -5.3810      1.00000
    181      -5.3730      1.00000
    182      -5.3294      1.00000
    183      -5.2253      1.00000
    184      -5.1306      1.00000
    185      -5.1235      1.00000
    186      -5.0604      1.00000
    187      -5.0216      1.00000
    188      -4.9576      1.00000
    189      -4.9278      1.00000
    190      -4.8899      1.00000
    191      -4.8877      1.00000
    192      -4.8459      1.00000
    193      -4.8208      1.00000
    194      -4.8075      1.00000
    195      -4.7669      1.00000
    196      -4.7377      1.00000
    197      -4.7323      1.00000
    198      -4.7259      1.00000
    199      -4.7109      1.00000
    200      -4.6721      1.00000
    201      -4.6639      1.00000
    202      -4.6409      1.00000
    203      -4.6009      1.00000
    204      -4.5736      1.00000
    205      -4.2445      1.00000
    206      -4.2192      1.00000
    207      -3.5234      1.00000
    208      -3.4468      1.00000
    209      -3.1008      1.00000
    210      -2.9453      1.00000
    211      -2.7434      1.00000
    212      -2.4542      0.00000
    213      -2.4515      0.00000
    214      -2.4084      0.00000
    215      -2.3607      0.00000
    216      -2.3242      0.00000
    217      -2.2390      0.00000
    218      -2.1545      0.00000
    219      -2.0842      0.00000
    220      -1.7711      0.00000
    221      -1.2995      0.00000
    222      -1.2453      0.00000
    223      -1.1777      0.00000
    224      -1.0556      0.00000
    225      -1.0109      0.00000
    226      -0.9938      0.00000
    227      -0.9092      0.00000
    228      -0.8884      0.00000
    229      -0.8542      0.00000
    230      -0.7620      0.00000
    231      -0.6424      0.00000
    232      -0.5404      0.00000
    233      -0.3935      0.00000
    234      -0.3631      0.00000
    235       0.4014      0.00000
    236       0.4361      0.00000
    237       0.4419      0.00000
    238       0.4946      0.00000
    239       0.5331      0.00000
    240       0.5952      0.00000
    241       0.7269      0.00000
    242       0.7547      0.00000
    243       0.8820      0.00000
    244       0.9567      0.00000
    245       0.9695      0.00000
    246       1.0726      0.00000
    247       1.1340      0.00000
    248       1.3857      0.00000
    249       1.5984      0.00000
    250       1.7376      0.00000
    251       1.8121      0.00000
    252       1.9150      0.00000
    253       1.9362      0.00000
    254       2.0027      0.00000
    255       2.1077      0.00000
    256       2.1560      0.00000
    257       2.1964      0.00000
    258       2.2335      0.00000
    259       2.3058      0.00000
    260       2.3253      0.00000
    261       2.4087      0.00000
    262       2.4981      0.00000
    263       2.5201      0.00000
    264       2.5744      0.00000
    265       2.5924      0.00000
    266       2.6640      0.00000
    267       2.7092      0.00000
    268       2.7457      0.00000
    269       2.7836      0.00000
    270       2.8424      0.00000

 k-point     2 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.4720      1.00000
      2     -25.3494      1.00000
      3     -25.3261      1.00000
      4     -25.2970      1.00000
      5     -25.2947      1.00000
      6     -25.2436      1.00000
      7     -25.2204      1.00000
      8     -25.1538      1.00000
      9     -25.1533      1.00000
     10     -25.1528      1.00000
     11     -25.1308      1.00000
     12     -25.0613      1.00000
     13     -23.3012      1.00000
     14     -23.1743      1.00000
     15     -23.1514      1.00000
     16     -23.0671      1.00000
     17     -23.0520      1.00000
     18     -23.0123      1.00000
     19     -23.0029      1.00000
     20     -22.9688      1.00000
     21     -22.9439      1.00000
     22     -22.9186      1.00000
     23     -22.8692      1.00000
     24     -22.8005      1.00000
     25     -22.3215      1.00000
     26     -22.1288      1.00000
     27     -21.5089      1.00000
     28     -19.7711      1.00000
     29     -19.7611      1.00000
     30     -19.7457      1.00000
     31     -19.7028      1.00000
     32     -19.6979      1.00000
     33     -19.6298      1.00000
     34     -17.4413      1.00000
     35     -17.4356      1.00000
     36     -17.4007      1.00000
     37     -17.3771      1.00000
     38     -17.3664      1.00000
     39     -17.2964      1.00000
     40     -16.8596      1.00000
     41     -16.8469      1.00000
     42     -16.8318      1.00000
     43     -16.7881      1.00000
     44     -16.7852      1.00000
     45     -16.7182      1.00000
     46     -14.7650      1.00000
     47     -14.7351      1.00000
     48     -14.6468      1.00000
     49     -14.6255      1.00000
     50     -14.6206      1.00000
     51     -14.5381      1.00000
     52     -13.3474      1.00000
     53     -13.3350      1.00000
     54     -13.3071      1.00000
     55     -13.2789      1.00000
     56     -13.2652      1.00000
     57     -13.1979      1.00000
     58     -12.8715      1.00000
     59     -12.7451      1.00000
     60     -12.5910      1.00000
     61     -12.5647      1.00000
     62     -12.4952      1.00000
     63     -12.4186      1.00000
     64     -12.0264      1.00000
     65     -11.9903      1.00000
     66     -11.9221      1.00000
     67     -11.9045      1.00000
     68     -11.8983      1.00000
     69     -11.8100      1.00000
     70     -11.2712      1.00000
     71     -11.1972      1.00000
     72     -11.1253      1.00000
     73     -11.0373      1.00000
     74     -10.9432      1.00000
     75     -10.9077      1.00000
     76     -10.8796      1.00000
     77     -10.8245      1.00000
     78     -10.7612      1.00000
     79     -10.7289      1.00000
     80     -10.6904      1.00000
     81     -10.5975      1.00000
     82     -10.5157      1.00000
     83     -10.3396      1.00000
     84     -10.3086      1.00000
     85     -10.2308      1.00000
     86     -10.2142      1.00000
     87     -10.1687      1.00000
     88     -10.1207      1.00000
     89     -10.1057      1.00000
     90     -10.0731      1.00000
     91     -10.0574      1.00000
     92      -9.9387      1.00000
     93      -9.8358      1.00000
     94      -9.6660      1.00000
     95      -9.5919      1.00000
     96      -9.5383      1.00000
     97      -9.4527      1.00000
     98      -9.4243      1.00000
     99      -9.3671      1.00000
    100      -9.3143      1.00000
    101      -9.2917      1.00000
    102      -9.2816      1.00000
    103      -9.2092      1.00000
    104      -9.1687      1.00000
    105      -9.1396      1.00000
    106      -9.1302      1.00000
    107      -9.1239      1.00000
    108      -9.1002      1.00000
    109      -9.0936      1.00000
    110      -9.0675      1.00000
    111      -9.0569      1.00000
    112      -9.0439      1.00000
    113      -9.0307      1.00000
    114      -9.0101      1.00000
    115      -8.9923      1.00000
    116      -8.9798      1.00000
    117      -8.9454      1.00000
    118      -8.9222      1.00000
    119      -8.9019      1.00000
    120      -8.8528      1.00000
    121      -8.8436      1.00000
    122      -8.5790      1.00000
    123      -8.5577      1.00000
    124      -8.5415      1.00000
    125      -8.4998      1.00000
    126      -8.4971      1.00000
    127      -8.4433      1.00000
    128      -8.4138      1.00000
    129      -7.9943      1.00000
    130      -7.9258      1.00000
    131      -7.9052      1.00000
    132      -7.8548      1.00000
    133      -7.7151      1.00000
    134      -7.6278      1.00000
    135      -7.6044      1.00000
    136      -7.5301      1.00000
    137      -7.4898      1.00000
    138      -7.4710      1.00000
    139      -7.2914      1.00000
    140      -7.1965      1.00000
    141      -7.1897      1.00000
    142      -7.1469      1.00000
    143      -7.1284      1.00000
    144      -7.0778      1.00000
    145      -6.9812      1.00000
    146      -6.9074      1.00000
    147      -6.8333      1.00000
    148      -6.7822      1.00000
    149      -6.6324      1.00000
    150      -6.5263      1.00000
    151      -6.5108      1.00000
    152      -6.4737      1.00000
    153      -6.4648      1.00000
    154      -6.4418      1.00000
    155      -6.4104      1.00000
    156      -6.3976      1.00000
    157      -6.3704      1.00000
    158      -6.3641      1.00000
    159      -6.2545      1.00000
    160      -6.2089      1.00000
    161      -6.1410      1.00000
    162      -6.1028      1.00000
    163      -6.0475      1.00000
    164      -6.0321      1.00000
    165      -5.8802      1.00000
    166      -5.8538      1.00000
    167      -5.8497      1.00000
    168      -5.8102      1.00000
    169      -5.7112      1.00000
    170      -5.6766      1.00000
    171      -5.6475      1.00000
    172      -5.6006      1.00000
    173      -5.5937      1.00000
    174      -5.5801      1.00000
    175      -5.5306      1.00000
    176      -5.4793      1.00000
    177      -5.4666      1.00000
    178      -5.4643      1.00000
    179      -5.4352      1.00000
    180      -5.3947      1.00000
    181      -5.3774      1.00000
    182      -5.3322      1.00000
    183      -5.2084      1.00000
    184      -5.1513      1.00000
    185      -5.1122      1.00000
    186      -5.0645      1.00000
    187      -5.0214      1.00000
    188      -4.9610      1.00000
    189      -4.9183      1.00000
    190      -4.8900      1.00000
    191      -4.8723      1.00000
    192      -4.8405      1.00000
    193      -4.8336      1.00000
    194      -4.8126      1.00000
    195      -4.7490      1.00000
    196      -4.7410      1.00000
    197      -4.7356      1.00000
    198      -4.7278      1.00000
    199      -4.6976      1.00000
    200      -4.6776      1.00000
    201      -4.6743      1.00000
    202      -4.6476      1.00000
    203      -4.6072      1.00000
    204      -4.5753      1.00000
    205      -4.2446      1.00000
    206      -4.2201      1.00000
    207      -3.5031      1.00000
    208      -3.4663      1.00000
    209      -3.0967      1.00000
    210      -2.9453      1.00000
    211      -2.7421      1.00000
    212      -2.4539      0.00000
    213      -2.4498      0.00000
    214      -2.3814      0.00000
    215      -2.3687      0.00000
    216      -2.3485      0.00000
    217      -2.2391      0.00000
    218      -2.1544      0.00000
    219      -2.0871      0.00000
    220      -1.7711      0.00000
    221      -1.3028      0.00000
    222      -1.2447      0.00000
    223      -1.1787      0.00000
    224      -1.0168      0.00000
    225      -0.9896      0.00000
    226      -0.9719      0.00000
    227      -0.9416      0.00000
    228      -0.9237      0.00000
    229      -0.8518      0.00000
    230      -0.7693      0.00000
    231      -0.6428      0.00000
    232      -0.5514      0.00000
    233      -0.3946      0.00000
    234      -0.3722      0.00000
    235       0.4138      0.00000
    236       0.4408      0.00000
    237       0.4610      0.00000
    238       0.4870      0.00000
    239       0.5128      0.00000
    240       0.5811      0.00000
    241       0.8006      0.00000
    242       0.8197      0.00000
    243       0.8735      0.00000
    244       0.9696      0.00000
    245       0.9711      0.00000
    246       1.1172      0.00000
    247       1.2035      0.00000
    248       1.2392      0.00000
    249       1.5987      0.00000
    250       1.6258      0.00000
    251       1.6613      0.00000
    252       1.7970      0.00000
    253       1.8187      0.00000
    254       1.8811      0.00000
    255       2.0505      0.00000
    256       2.0944      0.00000
    257       2.1375      0.00000
    258       2.2146      0.00000
    259       2.5042      0.00000
    260       2.5177      0.00000
    261       2.5701      0.00000
    262       2.5868      0.00000
    263       2.6015      0.00000
    264       2.6959      0.00000
    265       2.7057      0.00000
    266       2.7331      0.00000
    267       2.7861      0.00000
    268       2.8176      0.00000
    269       2.8507      0.00000
    270       2.8848      0.00000

 k-point     3 :      -0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -25.4720      1.00000
      2     -25.3494      1.00000
      3     -25.3261      1.00000
      4     -25.2969      1.00000
      5     -25.2948      1.00000
      6     -25.2436      1.00000
      7     -25.2204      1.00000
      8     -25.1538      1.00000
      9     -25.1532      1.00000
     10     -25.1528      1.00000
     11     -25.1307      1.00000
     12     -25.0613      1.00000
     13     -23.3012      1.00000
     14     -23.1743      1.00000
     15     -23.1514      1.00000
     16     -23.0671      1.00000
     17     -23.0519      1.00000
     18     -23.0123      1.00000
     19     -23.0029      1.00000
     20     -22.9688      1.00000
     21     -22.9439      1.00000
     22     -22.9185      1.00000
     23     -22.8692      1.00000
     24     -22.8005      1.00000
     25     -22.3215      1.00000
     26     -22.1287      1.00000
     27     -21.5089      1.00000
     28     -19.7711      1.00000
     29     -19.7611      1.00000
     30     -19.7457      1.00000
     31     -19.7028      1.00000
     32     -19.6979      1.00000
     33     -19.6298      1.00000
     34     -17.4406      1.00000
     35     -17.4364      1.00000
     36     -17.4008      1.00000
     37     -17.3757      1.00000
     38     -17.3675      1.00000
     39     -17.2965      1.00000
     40     -16.8596      1.00000
     41     -16.8469      1.00000
     42     -16.8318      1.00000
     43     -16.7880      1.00000
     44     -16.7852      1.00000
     45     -16.7182      1.00000
     46     -14.7563      1.00000
     47     -14.7424      1.00000
     48     -14.6465      1.00000
     49     -14.6270      1.00000
     50     -14.6210      1.00000
     51     -14.5385      1.00000
     52     -13.3469      1.00000
     53     -13.3360      1.00000
     54     -13.3072      1.00000
     55     -13.2749      1.00000
     56     -13.2696      1.00000
     57     -13.1985      1.00000
     58     -12.8307      1.00000
     59     -12.7836      1.00000
     60     -12.5944      1.00000
     61     -12.5608      1.00000
     62     -12.5051      1.00000
     63     -12.4153      1.00000
     64     -12.0104      1.00000
     65     -11.9969      1.00000
     66     -11.9206      1.00000
     67     -11.9060      1.00000
     68     -11.9016      1.00000
     69     -11.8107      1.00000
     70     -11.2623      1.00000
     71     -11.2137      1.00000
     72     -11.1064      1.00000
     73     -11.0214      1.00000
     74     -10.9614      1.00000
     75     -10.9252      1.00000
     76     -10.8763      1.00000
     77     -10.8475      1.00000
     78     -10.7377      1.00000
     79     -10.7261      1.00000
     80     -10.6717      1.00000
     81     -10.6083      1.00000
     82     -10.5146      1.00000
     83     -10.3487      1.00000
     84     -10.3188      1.00000
     85     -10.2537      1.00000
     86     -10.2101      1.00000
     87     -10.1729      1.00000
     88     -10.1063      1.00000
     89     -10.0856      1.00000
     90     -10.0690      1.00000
     91     -10.0230      1.00000
     92      -9.9715      1.00000
     93      -9.8390      1.00000
     94      -9.6648      1.00000
     95      -9.5905      1.00000
     96      -9.5413      1.00000
     97      -9.4414      1.00000
     98      -9.4226      1.00000
     99      -9.3905      1.00000
    100      -9.3150      1.00000
    101      -9.3005      1.00000
    102      -9.2620      1.00000
    103      -9.2038      1.00000
    104      -9.1840      1.00000
    105      -9.1383      1.00000
    106      -9.1367      1.00000
    107      -9.1207      1.00000
    108      -9.0982      1.00000
    109      -9.0860      1.00000
    110      -9.0682      1.00000
    111      -9.0654      1.00000
    112      -9.0294      1.00000
    113      -9.0202      1.00000
    114      -9.0075      1.00000
    115      -8.9930      1.00000
    116      -8.9734      1.00000
    117      -8.9595      1.00000
    118      -8.9317      1.00000
    119      -8.8987      1.00000
    120      -8.8550      1.00000
    121      -8.8465      1.00000
    122      -8.5783      1.00000
    123      -8.5587      1.00000
    124      -8.5418      1.00000
    125      -8.4988      1.00000
    126      -8.4967      1.00000
    127      -8.4432      1.00000
    128      -8.4112      1.00000
    129      -7.9833      1.00000
    130      -7.9372      1.00000
    131      -7.9066      1.00000
    132      -7.8559      1.00000
    133      -7.7145      1.00000
    134      -7.6352      1.00000
    135      -7.5881      1.00000
    136      -7.5296      1.00000
    137      -7.4982      1.00000
    138      -7.4693      1.00000
    139      -7.2904      1.00000
    140      -7.2056      1.00000
    141      -7.1857      1.00000
    142      -7.1449      1.00000
    143      -7.1251      1.00000
    144      -7.0797      1.00000
    145      -6.9828      1.00000
    146      -6.9062      1.00000
    147      -6.8334      1.00000
    148      -6.7828      1.00000
    149      -6.6335      1.00000
    150      -6.5254      1.00000
    151      -6.5077      1.00000
    152      -6.4738      1.00000
    153      -6.4613      1.00000
    154      -6.4497      1.00000
    155      -6.4049      1.00000
    156      -6.3937      1.00000
    157      -6.3851      1.00000
    158      -6.3543      1.00000
    159      -6.2563      1.00000
    160      -6.2083      1.00000
    161      -6.1400      1.00000
    162      -6.1035      1.00000
    163      -6.0455      1.00000
    164      -6.0336      1.00000
    165      -5.8779      1.00000
    166      -5.8573      1.00000
    167      -5.8510      1.00000
    168      -5.8098      1.00000
    169      -5.7109      1.00000
    170      -5.6770      1.00000
    171      -5.6470      1.00000
    172      -5.6019      1.00000
    173      -5.5934      1.00000
    174      -5.5800      1.00000
    175      -5.5282      1.00000
    176      -5.4874      1.00000
    177      -5.4668      1.00000
    178      -5.4641      1.00000
    179      -5.4328      1.00000
    180      -5.3879      1.00000
    181      -5.3783      1.00000
    182      -5.3324      1.00000
    183      -5.2094      1.00000
    184      -5.1542      1.00000
    185      -5.1090      1.00000
    186      -5.0640      1.00000
    187      -5.0173      1.00000
    188      -4.9748      1.00000
    189      -4.9059      1.00000
    190      -4.8963      1.00000
    191      -4.8788      1.00000
    192      -4.8481      1.00000
    193      -4.8179      1.00000
    194      -4.8111      1.00000
    195      -4.7511      1.00000
    196      -4.7394      1.00000
    197      -4.7296      1.00000
    198      -4.7281      1.00000
    199      -4.7088      1.00000
    200      -4.6716      1.00000
    201      -4.6674      1.00000
    202      -4.6485      1.00000
    203      -4.6027      1.00000
    204      -4.5873      1.00000
    205      -4.2433      1.00000
    206      -4.2219      1.00000
    207      -3.5030      1.00000
    208      -3.4663      1.00000
    209      -3.0885      1.00000
    210      -2.9453      1.00000
    211      -2.7511      1.00000
    212      -2.4528      0.00000
    213      -2.4519      0.00000
    214      -2.4184      0.00000
    215      -2.3616      0.00000
    216      -2.3149      0.00000
    217      -2.2391      0.00000
    218      -2.1545      0.00000
    219      -2.0867      0.00000
    220      -1.7711      0.00000
    221      -1.2994      0.00000
    222      -1.2450      0.00000
    223      -1.1779      0.00000
    224      -1.0165      0.00000
    225      -0.9923      0.00000
    226      -0.9715      0.00000
    227      -0.9417      0.00000
    228      -0.9174      0.00000
    229      -0.8773      0.00000
    230      -0.7608      0.00000
    231      -0.6447      0.00000
    232      -0.5475      0.00000
    233      -0.3899      0.00000
    234      -0.3697      0.00000
    235       0.4254      0.00000
    236       0.4277      0.00000
    237       0.4516      0.00000
    238       0.5001      0.00000
    239       0.5147      0.00000
    240       0.5769      0.00000
    241       0.8095      0.00000
    242       0.8175      0.00000
    243       0.8718      0.00000
    244       0.9535      0.00000
    245       0.9693      0.00000
    246       1.1279      0.00000
    247       1.2003      0.00000
    248       1.2480      0.00000
    249       1.5708      0.00000
    250       1.6377      0.00000
    251       1.6859      0.00000
    252       1.7896      0.00000
    253       1.7930      0.00000
    254       1.8919      0.00000
    255       2.0207      0.00000
    256       2.1466      0.00000
    257       2.1664      0.00000
    258       2.1920      0.00000
    259       2.5006      0.00000
    260       2.5085      0.00000
    261       2.5605      0.00000
    262       2.5959      0.00000
    263       2.6043      0.00000
    264       2.6822      0.00000
    265       2.6961      0.00000
    266       2.7580      0.00000
    267       2.7863      0.00000
    268       2.8073      0.00000
    269       2.9109      0.00000
    270       2.9446      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -25.4720      1.00000
      2     -25.3494      1.00000
      3     -25.3261      1.00000
      4     -25.2971      1.00000
      5     -25.2946      1.00000
      6     -25.2436      1.00000
      7     -25.2204      1.00000
      8     -25.1538      1.00000
      9     -25.1534      1.00000
     10     -25.1527      1.00000
     11     -25.1308      1.00000
     12     -25.0613      1.00000
     13     -23.3012      1.00000
     14     -23.1743      1.00000
     15     -23.1514      1.00000
     16     -23.0671      1.00000
     17     -23.0520      1.00000
     18     -23.0124      1.00000
     19     -23.0029      1.00000
     20     -22.9688      1.00000
     21     -22.9439      1.00000
     22     -22.9185      1.00000
     23     -22.8692      1.00000
     24     -22.8005      1.00000
     25     -22.3215      1.00000
     26     -22.1287      1.00000
     27     -21.5089      1.00000
     28     -19.7713      1.00000
     29     -19.7610      1.00000
     30     -19.7457      1.00000
     31     -19.7028      1.00000
     32     -19.6979      1.00000
     33     -19.6298      1.00000
     34     -17.4471      1.00000
     35     -17.4293      1.00000
     36     -17.4008      1.00000
     37     -17.3752      1.00000
     38     -17.3683      1.00000
     39     -17.2967      1.00000
     40     -16.8597      1.00000
     41     -16.8468      1.00000
     42     -16.8318      1.00000
     43     -16.7881      1.00000
     44     -16.7852      1.00000
     45     -16.7182      1.00000
     46     -14.7882      1.00000
     47     -14.6924      1.00000
     48     -14.6639      1.00000
     49     -14.6261      1.00000
     50     -14.6206      1.00000
     51     -14.5395      1.00000
     52     -13.3519      1.00000
     53     -13.3282      1.00000
     54     -13.3067      1.00000
     55     -13.2744      1.00000
     56     -13.2705      1.00000
     57     -13.1993      1.00000
     58     -12.9047      1.00000
     59     -12.6851      1.00000
     60     -12.6119      1.00000
     61     -12.5614      1.00000
     62     -12.4930      1.00000
     63     -12.4282      1.00000
     64     -12.0497      1.00000
     65     -11.9622      1.00000
     66     -11.9281      1.00000
     67     -11.9047      1.00000
     68     -11.8990      1.00000
     69     -11.8117      1.00000
     70     -11.2566      1.00000
     71     -11.2140      1.00000
     72     -11.1352      1.00000
     73     -11.0489      1.00000
     74     -10.9247      1.00000
     75     -10.9058      1.00000
     76     -10.8622      1.00000
     77     -10.8257      1.00000
     78     -10.7512      1.00000
     79     -10.7316      1.00000
     80     -10.7035      1.00000
     81     -10.5981      1.00000
     82     -10.5077      1.00000
     83     -10.3484      1.00000
     84     -10.3114      1.00000
     85     -10.2289      1.00000
     86     -10.1931      1.00000
     87     -10.1725      1.00000
     88     -10.1428      1.00000
     89     -10.1265      1.00000
     90     -10.0761      1.00000
     91     -10.0654      1.00000
     92      -9.8852      1.00000
     93      -9.8615      1.00000
     94      -9.6641      1.00000
     95      -9.5934      1.00000
     96      -9.5313      1.00000
     97      -9.4432      1.00000
     98      -9.4235      1.00000
     99      -9.3729      1.00000
    100      -9.3166      1.00000
    101      -9.3053      1.00000
    102      -9.2517      1.00000
    103      -9.2051      1.00000
    104      -9.1922      1.00000
    105      -9.1721      1.00000
    106      -9.1371      1.00000
    107      -9.1243      1.00000
    108      -9.0988      1.00000
    109      -9.0768      1.00000
    110      -9.0692      1.00000
    111      -9.0605      1.00000
    112      -9.0260      1.00000
    113      -9.0209      1.00000
    114      -9.0170      1.00000
    115      -8.9912      1.00000
    116      -8.9831      1.00000
    117      -8.9554      1.00000
    118      -8.9166      1.00000
    119      -8.8992      1.00000
    120      -8.8628      1.00000
    121      -8.8136      1.00000
    122      -8.5806      1.00000
    123      -8.5547      1.00000
    124      -8.5420      1.00000
    125      -8.5000      1.00000
    126      -8.4944      1.00000
    127      -8.4391      1.00000
    128      -8.4051      1.00000
    129      -8.0641      1.00000
    130      -8.0070      1.00000
    131      -7.9016      1.00000
    132      -7.7255      1.00000
    133      -7.7128      1.00000
    134      -7.6672      1.00000
    135      -7.6074      1.00000
    136      -7.5276      1.00000
    137      -7.4462      1.00000
    138      -7.3509      1.00000
    139      -7.3100      1.00000
    140      -7.2693      1.00000
    141      -7.2017      1.00000
    142      -7.1639      1.00000
    143      -7.1383      1.00000
    144      -7.1199      1.00000
    145      -6.9745      1.00000
    146      -6.9266      1.00000
    147      -6.8205      1.00000
    148      -6.7435      1.00000
    149      -6.6340      1.00000
    150      -6.5279      1.00000
    151      -6.5100      1.00000
    152      -6.4873      1.00000
    153      -6.4630      1.00000
    154      -6.4351      1.00000
    155      -6.4014      1.00000
    156      -6.3958      1.00000
    157      -6.3722      1.00000
    158      -6.3636      1.00000
    159      -6.2575      1.00000
    160      -6.2110      1.00000
    161      -6.1450      1.00000
    162      -6.0986      1.00000
    163      -6.0499      1.00000
    164      -6.0310      1.00000
    165      -5.8733      1.00000
    166      -5.8598      1.00000
    167      -5.8511      1.00000
    168      -5.8109      1.00000
    169      -5.7112      1.00000
    170      -5.6793      1.00000
    171      -5.6453      1.00000
    172      -5.6030      1.00000
    173      -5.5911      1.00000
    174      -5.5790      1.00000
    175      -5.5272      1.00000
    176      -5.4887      1.00000
    177      -5.4673      1.00000
    178      -5.4666      1.00000
    179      -5.4324      1.00000
    180      -5.4038      1.00000
    181      -5.3671      1.00000
    182      -5.3228      1.00000
    183      -5.2192      1.00000
    184      -5.1304      1.00000
    185      -5.1180      1.00000
    186      -5.0649      1.00000
    187      -5.0277      1.00000
    188      -4.9391      1.00000
    189      -4.9319      1.00000
    190      -4.8983      1.00000
    191      -4.8575      1.00000
    192      -4.8458      1.00000
    193      -4.8364      1.00000
    194      -4.8145      1.00000
    195      -4.7636      1.00000
    196      -4.7366      1.00000
    197      -4.7243      1.00000
    198      -4.7218      1.00000
    199      -4.7003      1.00000
    200      -4.6781      1.00000
    201      -4.6606      1.00000
    202      -4.6577      1.00000
    203      -4.6088      1.00000
    204      -4.5879      1.00000
    205      -4.2435      1.00000
    206      -4.2224      1.00000
    207      -3.5230      1.00000
    208      -3.4472      1.00000
    209      -3.0851      1.00000
    210      -2.9452      1.00000
    211      -2.7485      1.00000
    212      -2.4553      0.00000
    213      -2.4493      0.00000
    214      -2.3880      0.00000
    215      -2.3606      0.00000
    216      -2.3540      0.00000
    217      -2.2391      0.00000
    218      -2.1543      0.00000
    219      -2.0851      0.00000
    220      -1.7711      0.00000
    221      -1.3023      0.00000
    222      -1.2453      0.00000
    223      -1.1792      0.00000
    224      -1.0315      0.00000
    225      -1.0112      0.00000
    226      -0.9766      0.00000
    227      -0.9098      0.00000
    228      -0.8872      0.00000
    229      -0.8753      0.00000
    230      -0.7674      0.00000
    231      -0.6420      0.00000
    232      -0.5452      0.00000
    233      -0.3896      0.00000
    234      -0.3877      0.00000
    235       0.4003      0.00000
    236       0.4415      0.00000
    237       0.4682      0.00000
    238       0.4992      0.00000
    239       0.5195      0.00000
    240       0.5670      0.00000
    241       0.7471      0.00000
    242       0.8471      0.00000
    243       0.8851      0.00000
    244       0.9576      0.00000
    245       1.0405      0.00000
    246       1.0749      0.00000
    247       1.1977      0.00000
    248       1.2444      0.00000
    249       1.5935      0.00000
    250       1.6539      0.00000
    251       1.6864      0.00000
    252       1.7213      0.00000
    253       1.8362      0.00000
    254       1.8755      0.00000
    255       2.0526      0.00000
    256       2.1037      0.00000
    257       2.1613      0.00000
    258       2.2044      0.00000
    259       2.4798      0.00000
    260       2.5151      0.00000
    261       2.5279      0.00000
    262       2.5526      0.00000
    263       2.6755      0.00000
    264       2.6835      0.00000
    265       2.7065      0.00000
    266       2.7705      0.00000
    267       2.7871      0.00000
    268       2.8144      0.00000
    269       2.8812      0.00000
    270       2.9802      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
-10.222   0.009   0.010  -0.005   0.061 -10.633   0.009   0.010
  0.009 -10.230  -0.005   0.026  -0.002   0.009 -10.642  -0.005
  0.010  -0.005 -10.152  -0.009  -0.094   0.010  -0.005 -10.565
 -0.005   0.026  -0.009 -10.183  -0.013  -0.005   0.026  -0.008
  0.061  -0.002  -0.094  -0.013 -10.262   0.060  -0.002  -0.092
-10.633   0.009   0.010  -0.005   0.060 -11.006   0.008   0.010
  0.009 -10.642  -0.005   0.026  -0.002   0.008 -11.014  -0.005
  0.010  -0.005 -10.565  -0.008  -0.092   0.010  -0.005 -10.939
 -0.005   0.026  -0.008 -10.597  -0.013  -0.004   0.025  -0.008
  0.060  -0.002  -0.092  -0.013 -10.673   0.059  -0.002  -0.090
 -0.000   0.001  -0.011   0.000  -0.020   0.000   0.001  -0.011
  0.000   0.001  -0.020  -0.000  -0.037   0.001   0.001  -0.021
 -0.006  -0.001   0.025   0.001   0.044  -0.006  -0.001   0.024
  0.001  -0.022  -0.000  -0.006   0.000   0.001  -0.021  -0.000
 -0.020   0.001   0.003  -0.000  -0.005  -0.019   0.001   0.003
 -0.006  -0.001   0.028   0.001   0.050  -0.006  -0.001   0.027
  0.001  -0.023  -0.000  -0.006   0.000   0.001  -0.022  -0.000
 -0.021   0.001   0.003  -0.001  -0.005  -0.021   0.001   0.003
 pseudopotential strength for first ion, spin component:           2
-12.928  -0.027  -0.048  -0.003  -0.044 -13.253  -0.026  -0.047
 -0.027 -12.932   0.001   0.015   0.007  -0.026 -13.258   0.001
 -0.048   0.001 -12.945  -0.005   0.015  -0.047   0.001 -13.270
 -0.003   0.015  -0.005 -12.855  -0.010  -0.002   0.014  -0.005
 -0.044   0.007   0.015  -0.010 -12.907  -0.043   0.007   0.014
-13.253  -0.026  -0.047  -0.002  -0.043 -13.542  -0.025  -0.046
 -0.026 -13.258   0.001   0.014   0.007  -0.025 -13.546   0.001
 -0.047   0.001 -13.270  -0.005   0.014  -0.046   0.001 -13.558
 -0.002   0.014  -0.005 -13.182  -0.010  -0.002   0.014  -0.005
 -0.043   0.007   0.014  -0.010 -13.233  -0.041   0.007   0.013
 -0.009   0.001   0.004   0.006   0.004  -0.009   0.001   0.004
 -0.017   0.002   0.008   0.011   0.009  -0.017   0.002   0.007
 -0.002   0.000   0.002  -0.000   0.003  -0.002   0.000   0.002
 -0.000  -0.013  -0.000  -0.003  -0.000  -0.000  -0.013  -0.000
 -0.012  -0.000   0.002  -0.000  -0.004  -0.012  -0.000   0.002
 -0.002   0.000  -0.002  -0.000  -0.004  -0.002   0.000  -0.002
 -0.000  -0.011  -0.000  -0.002  -0.000  -0.000  -0.011  -0.000
 -0.011  -0.000   0.002   0.000  -0.004  -0.011  -0.000   0.002
 total augmentation occupancy for first ion, spin component:           1
  5.808   0.074  -0.099  -0.111  -0.075  -3.762  -0.098   0.106   0.111   0.097  -0.025  -0.007  -0.062   0.022   0.236   0.005
  0.074   5.993  -0.046  -0.087  -0.078  -0.098  -3.940   0.054   0.074   0.091  -0.000   0.004  -0.025   0.229   0.023   0.001
 -0.099  -0.046   6.762  -0.014   2.199   0.107   0.054  -4.834   0.008  -2.386   0.073  -0.040   0.625   0.012   0.000  -0.051
 -0.111  -0.087  -0.014  13.978  -0.040   0.110   0.076   0.007 -11.768   0.028  -0.073   0.006   0.026  -0.060   0.006  -0.001
 -0.075  -0.078   2.199  -0.040   9.159   0.096   0.092  -2.386   0.029  -7.455   0.145  -0.130   1.074   0.016  -0.002  -0.076
 -3.762  -0.098   0.107   0.110   0.096   2.988   0.101  -0.147  -0.110  -0.168   0.073  -0.005   0.078  -0.025  -0.208  -0.010
 -0.098  -3.940   0.054   0.076   0.092   0.101   3.169  -0.058  -0.070  -0.099  -0.003  -0.002   0.027  -0.198  -0.025  -0.003
  0.106   0.054  -4.834   0.007  -2.386  -0.147  -0.058   4.114  -0.000   2.626  -0.106   0.034  -0.669  -0.011  -0.005   0.076
  0.111   0.074   0.008 -11.768   0.029  -0.110  -0.070  -0.000  10.919  -0.017   0.075  -0.007  -0.027   0.067  -0.005   0.002
  0.097   0.091  -2.386   0.028  -7.455  -0.168  -0.099   2.626  -0.017   7.035  -0.152   0.108  -1.156  -0.017  -0.001   0.122
 -0.025  -0.000   0.073  -0.073   0.145   0.073  -0.003  -0.106   0.075  -0.152   2.197  -0.367   0.260   0.003   0.036  -0.045
 -0.007   0.004  -0.040   0.006  -0.130  -0.005  -0.002   0.034  -0.007   0.108  -0.367   0.081  -0.045  -0.000  -0.007   0.009
 -0.062  -0.025   0.625   0.026   1.074   0.078   0.027  -0.669  -0.027  -1.156   0.260  -0.045   0.305  -0.001   0.006  -0.042
  0.022   0.229   0.012  -0.060   0.016  -0.025  -0.198  -0.011   0.067  -0.017   0.003  -0.000  -0.001   0.324   0.005   0.000
  0.236   0.023   0.000   0.006  -0.002  -0.208  -0.025  -0.005  -0.005  -0.001   0.036  -0.007   0.006   0.005   0.327  -0.001
  0.005   0.001  -0.051  -0.001  -0.076  -0.010  -0.003   0.076   0.002   0.122  -0.045   0.009  -0.042   0.000  -0.001   0.009
 -0.002  -0.056  -0.002   0.001  -0.002   0.003   0.046   0.002  -0.005   0.002  -0.000   0.000   0.000  -0.044  -0.000  -0.000
 -0.046  -0.002   0.001  -0.002  -0.005   0.038   0.003   0.001   0.001   0.003  -0.007   0.002  -0.001  -0.000  -0.043   0.000
 total augmentation occupancy for first ion, spin component:           2
 -4.733  -0.112  -0.062   0.090  -0.183   2.625   0.066   0.023  -0.073   0.096  -0.015   0.027   0.006  -0.009  -0.069   0.006
 -0.112  -5.049   0.046   0.070   0.075   0.066   2.868  -0.033  -0.065  -0.053  -0.002  -0.005   0.010  -0.063  -0.009   0.002
 -0.062   0.046  -5.451   0.009  -0.789   0.022  -0.032   3.159  -0.006   0.693   0.032   0.017  -0.176  -0.002   0.005  -0.035
  0.090   0.070   0.009 -10.777   0.033  -0.075  -0.066  -0.006   7.644  -0.027   0.032   0.003  -0.012   0.014  -0.000  -0.002
 -0.183   0.075  -0.789   0.033  -6.416   0.091  -0.051   0.694  -0.028   4.002   0.090   0.067  -0.314  -0.004  -0.001  -0.068
  2.625   0.066   0.022  -0.075   0.091  -1.372  -0.042  -0.026   0.059  -0.074   0.032  -0.016   0.002   0.004   0.045  -0.004
  0.066   2.868  -0.032  -0.066  -0.051  -0.042  -1.543   0.023   0.058   0.036   0.001   0.003  -0.006   0.043   0.005  -0.002
  0.023  -0.033   3.159  -0.006   0.694  -0.026   0.023  -1.778   0.006  -0.510  -0.038  -0.013   0.109   0.002  -0.006   0.028
 -0.073  -0.065  -0.006   7.644  -0.028   0.059   0.058   0.006  -5.351   0.024  -0.019  -0.004   0.008  -0.009   0.000   0.002
  0.096  -0.053   0.693  -0.027   4.002  -0.074   0.036  -0.510   0.024  -2.381  -0.064  -0.051   0.194   0.002  -0.003   0.053
 -0.015  -0.002   0.032   0.032   0.090   0.032   0.001  -0.038  -0.019  -0.064   0.280  -0.117   0.032   0.001   0.005  -0.004
  0.027  -0.005   0.017   0.003   0.067  -0.016   0.003  -0.013  -0.004  -0.051  -0.117   0.025  -0.008  -0.000  -0.001   0.002
  0.006   0.010  -0.176  -0.012  -0.314   0.002  -0.006   0.109   0.008   0.194   0.032  -0.008  -0.021  -0.000   0.002  -0.007
 -0.009  -0.063  -0.002   0.014  -0.004   0.004   0.043   0.002  -0.009   0.002   0.001  -0.000  -0.000   0.006  -0.000   0.000
 -0.069  -0.009   0.005  -0.000  -0.001   0.045   0.005  -0.006   0.000  -0.003   0.005  -0.001   0.002  -0.000   0.007   0.000
  0.006   0.002  -0.035  -0.002  -0.068  -0.004  -0.002   0.028   0.002   0.053  -0.004   0.002  -0.007   0.000   0.000   0.001
 -0.001   0.022   0.000   0.008  -0.001   0.001  -0.012  -0.000  -0.006   0.001  -0.000   0.000   0.000  -0.007  -0.000  -0.000
  0.015  -0.001  -0.002   0.001   0.007  -0.008   0.001   0.001  -0.000  -0.004  -0.001   0.000   0.000  -0.000  -0.007   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.367   0.528   5.962   6.857
  2        0.408   0.673   6.208   7.289
  3        0.362   0.518   5.979   6.858
  4        0.365   0.522   5.976   6.862
  5        0.338   0.470   5.976   6.784
  6        0.339   0.472   5.978   6.789
  7        0.642   0.047   0.000   0.689
  8        0.642   0.047   0.000   0.689
  9        0.642   0.047   0.000   0.689
 10        0.642   0.047   0.000   0.689
 11        0.642   0.047   0.000   0.689
 12        0.642   0.047   0.000   0.689
 13        0.641   0.047   0.000   0.688
 14        0.642   0.047   0.000   0.689
 15        0.642   0.047   0.000   0.689
 16        0.640   0.047   0.000   0.687
 17        0.641   0.047   0.000   0.689
 18        0.642   0.047   0.000   0.689
 19        0.641   0.047   0.000   0.689
 20        0.642   0.047   0.000   0.689
 21        0.642   0.047   0.000   0.689
 22        0.642   0.047   0.000   0.689
 23        0.640   0.047   0.000   0.687
 24        0.641   0.047   0.000   0.689
 25        0.643   0.047   0.000   0.690
 26        0.642   0.047   0.000   0.689
 27        0.642   0.047   0.000   0.689
 28        0.642   0.047   0.000   0.689
 29        0.642   0.047   0.000   0.689
 30        0.642   0.047   0.000   0.689
 31        0.622   0.116   0.000   0.737
 32        0.872   1.770   0.000   2.642
 33        0.871   1.770   0.000   2.641
 34        0.872   1.770   0.000   2.642
 35        0.872   1.769   0.000   2.641
 36        0.871   1.771   0.000   2.642
 37        0.872   1.771   0.000   2.643
 38        0.872   1.770   0.000   2.642
 39        0.872   1.770   0.000   2.642
 40        0.871   1.770   0.000   2.641
 41        0.871   1.769   0.000   2.641
 42        0.872   1.770   0.000   2.642
 43        0.872   1.771   0.000   2.642
 44        0.872   1.770   0.000   2.641
 45        0.872   1.771   0.000   2.643
 46        0.872   1.770   0.000   2.642
 47        0.872   1.771   0.000   2.642
 48        0.872   1.770   0.000   2.642
 49        0.872   1.770   0.000   2.642
 50        0.871   1.771   0.000   2.642
 51        0.872   1.770   0.000   2.642
 52        0.872   1.771   0.000   2.643
 53        0.872   1.770   0.000   2.642
 54        0.872   1.770   0.000   2.642
 55        0.871   1.770   0.000   2.641
 56        0.861   1.698   0.000   2.559
 57        0.867   1.770   0.000   2.637
 58        0.862   1.700   0.000   2.562
 59        0.867   1.771   0.000   2.638
 60        0.863   1.695   0.000   2.558
 61        0.868   1.773   0.000   2.641
 62        0.861   1.691   0.000   2.553
 63        0.867   1.772   0.000   2.639
 64        0.861   1.695   0.000   2.556
 65        0.867   1.774   0.000   2.641
 66        0.861   1.692   0.000   2.554
 67        0.868   1.771   0.000   2.639
 68        0.861   1.692   0.000   2.553
 69        0.868   1.771   0.000   2.639
 70        0.861   1.692   0.000   2.554
 71        0.868   1.771   0.000   2.639
 72        0.861   1.696   0.000   2.557
 73        0.867   1.773   0.000   2.641
 74        0.862   1.698   0.000   2.560
 75        0.867   1.770   0.000   2.637
 76        0.863   1.695   0.000   2.558
 77        0.868   1.774   0.000   2.641
 78        0.862   1.700   0.000   2.562
 79        0.867   1.770   0.000   2.638
 80        1.572   3.572   0.000   5.144
 81        1.575   3.554   0.000   5.129
 82        1.572   3.568   0.000   5.140
 83        1.571   3.566   0.000   5.137
 84        1.570   3.570   0.000   5.140
 85        1.571   3.570   0.000   5.141
 86        1.571   3.569   0.000   5.140
 87        1.571   3.566   0.000   5.137
 88        1.570   3.571   0.000   5.141
 89        1.576   3.554   0.000   5.130
 90        1.572   3.567   0.000   5.139
 91        1.571   3.572   0.000   5.143
 92        1.571   3.567   0.000   5.137
 93        1.570   3.570   0.000   5.140
 94        1.571   3.570   0.000   5.141
 95        1.572   3.569   0.000   5.141
 96        1.576   3.550   0.000   5.126
 97        1.572   3.569   0.000   5.141
 98        1.573   3.557   0.000   5.130
 99        1.572   3.567   0.000   5.139
100        1.572   3.572   0.000   5.144
101        1.571   3.570   0.000   5.140
102        1.571   3.566   0.000   5.137
103        1.570   3.571   0.000   5.141
104        1.576   3.449   0.000   5.025
105        1.582   3.446   0.000   5.028
106        1.582   3.459   0.000   5.041
------------------------------------------------
tot      102.328 184.466  36.079 322.873
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.013  -0.038  -3.705  -3.756
  2        0.003   0.004   0.958   0.965
  3        0.015   0.035   3.645   3.694
  4       -0.011  -0.039  -3.681  -3.730
  5        0.016   0.028   3.621   3.666
  6        0.016   0.028   3.620   3.664
  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        0.000   0.000   0.000   0.000
 19       -0.000  -0.000   0.000  -0.000
 20        0.000   0.000   0.000   0.000
 21        0.000   0.000   0.000   0.000
 22       -0.000  -0.000   0.000  -0.000
 23        0.000   0.000   0.000   0.000
 24        0.000   0.000   0.000   0.000
 25        0.000  -0.000   0.000   0.000
 26       -0.000  -0.000   0.000  -0.000
 27        0.000   0.000   0.000   0.000
 28       -0.000   0.000   0.000  -0.000
 29       -0.000  -0.000   0.000  -0.000
 30        0.000   0.000   0.000   0.000
 31       -0.002   0.002   0.000   0.001
 32       -0.000  -0.001   0.000  -0.001
 33        0.000   0.001   0.000   0.001
 34       -0.000  -0.000   0.000  -0.000
 35       -0.000  -0.000   0.000  -0.000
 36        0.000  -0.001   0.000  -0.001
 37       -0.000  -0.000   0.000  -0.000
 38       -0.000  -0.000   0.000  -0.000
 39       -0.000  -0.000   0.000  -0.000
 40        0.000  -0.000   0.000  -0.000
 41       -0.000  -0.000   0.000  -0.000
 42        0.000  -0.000   0.000  -0.000
 43        0.000   0.000   0.000   0.000
 44       -0.000  -0.000   0.000  -0.000
 45        0.000  -0.001   0.000  -0.001
 46       -0.000  -0.000   0.000  -0.000
 47       -0.000  -0.001   0.000  -0.002
 48        0.000   0.001   0.000   0.001
 49       -0.000   0.000   0.000   0.000
 50       -0.000  -0.000   0.000  -0.001
 51       -0.000  -0.000   0.000  -0.000
 52        0.000   0.000   0.000   0.000
 53       -0.000  -0.000   0.000  -0.000
 54       -0.000  -0.000   0.000  -0.000
 55        0.000  -0.000   0.000  -0.000
 56       -0.000  -0.003   0.000  -0.003
 57       -0.001  -0.005   0.000  -0.006
 58        0.000  -0.003   0.000  -0.003
 59        0.001   0.001   0.000   0.001
 60       -0.000  -0.000   0.000  -0.001
 61       -0.000  -0.001   0.000  -0.001
 62        0.000  -0.000   0.000  -0.000
 63       -0.000  -0.001   0.000  -0.002
 64        0.000  -0.005   0.000  -0.005
 65        0.002   0.007   0.000   0.009
 66        0.000  -0.000   0.000  -0.000
 67       -0.000  -0.001   0.000  -0.001
 68        0.000  -0.001   0.000  -0.001
 69       -0.000  -0.001   0.000  -0.002
 70        0.000  -0.000   0.000  -0.000
 71       -0.000  -0.001   0.000  -0.001
 72        0.000  -0.006   0.000  -0.005
 73        0.002   0.007   0.000   0.009
 74       -0.000  -0.003   0.000  -0.003
 75       -0.001  -0.005   0.000  -0.006
 76        0.000   0.000   0.000   0.001
 77       -0.000  -0.001   0.000  -0.001
 78        0.000  -0.003   0.000  -0.003
 79        0.001   0.001   0.000   0.001
 80       -0.007  -0.079   0.000  -0.086
 81       -0.000   0.004   0.000   0.004
 82        0.006   0.055   0.000   0.060
 83       -0.006  -0.065   0.000  -0.071
 84        0.007   0.077   0.000   0.084
 85        0.006   0.052   0.000   0.057
 86        0.006   0.051   0.000   0.056
 87       -0.006  -0.064   0.000  -0.069
 88        0.007   0.076   0.000   0.083
 89       -0.000  -0.011   0.000  -0.011
 90       -0.006  -0.065   0.000  -0.071
 91        0.007   0.079   0.000   0.086
 92       -0.006  -0.065   0.000  -0.070
 93        0.007   0.077   0.000   0.083
 94        0.006   0.052   0.000   0.058
 95       -0.006  -0.082   0.000  -0.089
 96        0.000  -0.001   0.000  -0.001
 97        0.006   0.060   0.000   0.065
 98       -0.000  -0.021   0.000  -0.022
 99       -0.006  -0.068   0.000  -0.073
100        0.007   0.077   0.000   0.083
101        0.006   0.052   0.000   0.058
102       -0.006  -0.064   0.000  -0.070
103        0.007   0.078   0.000   0.085
104       -0.001  -0.018   0.000  -0.019
105        0.003   0.000   0.000   0.004
106        0.002   0.149   0.000   0.151
------------------------------------------------
tot        0.058   0.324   4.459   4.840
 
    FORLOC:  cpu time    0.0647: real time    0.0647
    FORNL :  cpu time   13.7840: real time   13.8392
    STRESS:  cpu time   17.2973: real time   17.3252
    FORCOR:  cpu time    0.4745: real time    0.4746
    OFIELD:  cpu time    0.0013: real time    0.0013

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -5.85018

 E6    (eV) :    -4.0271
 E8    (eV) :    -1.8231
 % E8        : 31.16
    FORVDW:  cpu time    0.5331: real time    0.5354

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   303.30098   303.30098   303.30098
  Ewald    2312.49171  1896.81802 15372.63312   285.27424    30.01772   -66.82368
  Hartree  9278.11098  8951.24185 21713.75133   226.21531    14.48808   -31.47139
  E(xc)   -1844.98069 -1846.12680 -1845.15833     0.06671    -0.02042    -0.08757
  Local  -16565.99968-15837.63049-42234.59477  -512.66062   -41.66129    89.49598
  n-local -1013.40282 -1019.07146 -1011.31213     2.89604    -1.51460     0.94849
  augment   398.34939   404.80403   414.42850    -0.24339     1.31527    -0.16058
  Kinetic  7135.36609  7149.87907  7291.35904    -1.46249    -2.63253     8.07104
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.37473    -3.37168    -4.36483    -0.01258    -0.00024     0.00300
  -------------------------------------------------------------------------------------
  Total      -0.13877    -0.15647     0.04291     0.07322    -0.00800    -0.02471
  in kB      -0.07210    -0.08130     0.02230     0.03804    -0.00416    -0.01284
  external pressure =       -0.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3083.62
      direct lattice vectors                 reciprocal lattice vectors
    -7.154503087-12.444305281 -0.003671666    -0.069473528 -0.040416182 -0.000033405
    -7.186532237 12.353306134  0.008414288    -0.069985305  0.040236099 -0.000059118
     0.011512342 -0.005455840-17.341893330    -0.000019248  0.000028080 -0.057663852

  length of vectors
    14.354360377 14.291623030 17.341898009     0.080374374  0.080727257  0.057663862


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.339E+02 0.564E+03 0.445E+01   -.334E+02 -.562E+03 -.436E+01   -.614E+00 -.329E+01 -.108E+00
   -.328E+03 -.193E+03 -.828E+01   0.330E+03 0.194E+03 0.875E+01   -.173E+01 -.153E+01 -.457E+00
   0.509E+03 -.250E+03 -.236E+01   -.506E+03 0.249E+03 0.232E+01   -.331E+01 0.820E+00 0.384E-01
   0.228E+01 -.555E+03 0.126E+01   -.226E+01 0.551E+03 -.128E+01   -.163E-01 0.436E+01 0.193E-01
   0.480E+03 0.284E+03 -.157E+01   -.477E+03 -.283E+03 0.152E+01   -.380E+01 -.162E+01 0.599E-01
   -.481E+03 0.278E+03 -.159E+00   0.478E+03 -.276E+03 0.145E+00   0.384E+01 -.159E+01 0.143E-01
   0.400E+02 0.847E+02 -.685E+01   -.440E+02 -.882E+02 0.952E+01   0.396E+01 0.349E+01 -.266E+01
   -.901E+02 -.113E+02 -.236E+01   0.952E+02 0.974E+01 0.498E+01   -.504E+01 0.160E+01 -.261E+01
   0.517E+02 -.762E+02 -.774E+01   -.528E+02 0.814E+02 0.104E+02   0.107E+01 -.517E+01 -.263E+01
   -.421E+02 -.815E+02 -.106E+02   0.460E+02 0.850E+02 0.132E+02   -.397E+01 -.351E+01 -.259E+01
   0.923E+02 0.591E+01 -.101E+02   -.974E+02 -.431E+01 0.127E+02   0.504E+01 -.161E+01 -.259E+01
   -.512E+02 0.762E+02 -.985E+01   0.523E+02 -.814E+02 0.125E+02   -.107E+01 0.518E+01 -.263E+01
   0.506E+02 0.776E+02 0.964E+01   -.517E+02 -.828E+02 -.122E+02   0.109E+01 0.519E+01 0.257E+01
   0.408E+02 -.824E+02 0.102E+02   -.447E+02 0.859E+02 -.129E+02   0.396E+01 -.350E+01 0.263E+01
   -.915E+02 0.303E+01 0.108E+02   0.965E+02 -.128E+01 -.134E+02   -.498E+01 -.176E+01 0.261E+01
   -.538E+02 -.731E+02 0.194E+01   0.549E+02 0.783E+02 -.458E+01   -.103E+01 -.521E+01 0.264E+01
   -.404E+02 0.827E+02 0.801E+01   0.444E+02 -.862E+02 -.106E+02   -.396E+01 0.350E+01 0.263E+01
   0.934E+02 -.655E+01 0.652E+01   -.984E+02 0.482E+01 -.915E+01   0.499E+01 0.173E+01 0.263E+01
   -.416E+02 -.816E+02 0.117E+02   0.456E+02 0.851E+02 -.143E+02   -.395E+01 -.347E+01 0.268E+01
   0.924E+02 0.548E+01 0.102E+02   -.974E+02 -.385E+01 -.128E+02   0.503E+01 -.164E+01 0.259E+01
   -.514E+02 0.762E+02 0.981E+01   0.524E+02 -.814E+02 -.124E+02   -.107E+01 0.518E+01 0.263E+01
   0.405E+02 0.848E+02 0.653E+01   -.445E+02 -.884E+02 -.913E+01   0.395E+01 0.353E+01 0.260E+01
   -.906E+02 -.108E+02 0.227E+01   0.956E+02 0.918E+01 -.490E+01   -.506E+01 0.163E+01 0.263E+01
   0.517E+02 -.763E+02 0.783E+01   -.528E+02 0.815E+02 -.104E+02   0.108E+01 -.517E+01 0.263E+01
   -.533E+02 -.736E+02 -.120E+01   0.544E+02 0.788E+02 0.371E+01   -.108E+01 -.520E+01 -.251E+01
   -.407E+02 0.827E+02 -.802E+01   0.447E+02 -.862E+02 0.106E+02   -.395E+01 0.350E+01 -.263E+01
   0.936E+02 -.679E+01 -.598E+01   -.986E+02 0.505E+01 0.859E+01   0.500E+01 0.174E+01 -.262E+01
   0.505E+02 0.777E+02 -.102E+02   -.515E+02 -.828E+02 0.128E+02   0.104E+01 0.518E+01 -.263E+01
   0.409E+02 -.824E+02 -.101E+02   -.448E+02 0.859E+02 0.128E+02   0.396E+01 -.350E+01 -.263E+01
   -.915E+02 0.356E+01 -.111E+02   0.965E+02 -.184E+01 0.137E+02   -.498E+01 -.173E+01 -.263E+01
   -.125E+03 -.209E+02 0.728E+02   0.129E+03 0.186E+02 -.794E+02   -.408E+01 0.231E+01 0.657E+01
   0.772E+02 0.194E+03 0.733E+01   -.785E+02 -.195E+03 -.672E+01   0.128E+01 0.142E+01 -.615E+00
   -.194E+03 -.367E+02 0.153E+02   0.196E+03 0.363E+02 -.147E+02   -.184E+01 0.372E+00 -.575E+00
   0.123E+03 -.161E+03 0.278E+01   -.123E+03 0.163E+03 -.217E+01   0.577E+00 -.177E+01 -.602E+00
   -.856E+02 -.179E+03 -.111E+02   0.869E+02 0.181E+03 0.117E+02   -.125E+01 -.138E+01 -.571E+00
   0.204E+03 0.199E+02 -.872E+01   -.206E+03 -.195E+02 0.931E+01   0.175E+01 -.370E+00 -.580E+00
   -.120E+03 0.162E+03 -.595E+01   0.121E+03 -.164E+03 0.659E+01   -.547E+00 0.179E+01 -.635E+00
   0.118E+03 0.168E+03 0.775E+01   -.119E+03 -.170E+03 -.838E+01   0.543E+00 0.176E+01 0.624E+00
   0.814E+02 -.185E+03 0.675E+01   -.827E+02 0.187E+03 -.738E+01   0.127E+01 -.134E+01 0.625E+00
   -.198E+03 0.125E+02 0.117E+02   0.200E+03 -.121E+02 -.123E+02   -.176E+01 -.419E+00 0.588E+00
   -.127E+03 -.151E+03 -.158E+02   0.127E+03 0.153E+03 0.152E+02   -.609E+00 -.199E+01 0.642E+00
   -.790E+02 0.187E+03 -.204E+01   0.803E+02 -.188E+03 0.144E+01   -.126E+01 0.140E+01 0.597E+00
   0.207E+03 -.275E+02 -.800E+01   -.209E+03 0.271E+02 0.737E+01   0.178E+01 0.401E+00 0.623E+00
   -.844E+02 -.180E+03 0.133E+02   0.857E+02 0.181E+03 -.140E+02   -.126E+01 -.132E+01 0.680E+00
   0.205E+03 0.186E+02 0.927E+01   -.206E+03 -.182E+02 -.989E+01   0.176E+01 -.398E+00 0.603E+00
   -.121E+03 0.162E+03 0.584E+01   0.121E+03 -.164E+03 -.648E+01   -.543E+00 0.177E+01 0.637E+00
   0.787E+02 0.195E+03 -.817E+01   -.800E+02 -.196E+03 0.757E+01   0.121E+01 0.141E+01 0.598E+00
   -.195E+03 -.359E+02 -.153E+02   0.197E+03 0.354E+02 0.147E+02   -.202E+01 0.429E+00 0.660E+00
   0.123E+03 -.162E+03 -.247E+01   -.124E+03 0.164E+03 0.187E+01   0.588E+00 -.178E+01 0.592E+00
   -.126E+03 -.152E+03 0.165E+02   0.127E+03 0.154E+03 -.160E+02   -.551E+00 -.163E+01 -.475E+00
   -.798E+02 0.187E+03 0.210E+01   0.811E+02 -.188E+03 -.150E+01   -.125E+01 0.138E+01 -.589E+00
   0.207E+03 -.283E+02 0.968E+01   -.209E+03 0.279E+02 -.907E+01   0.183E+01 0.387E+00 -.608E+00
   0.118E+03 0.168E+03 -.872E+01   -.119E+03 -.170E+03 0.938E+01   0.524E+00 0.175E+01 -.643E+00
   0.818E+02 -.185E+03 -.657E+01   -.831E+02 0.187E+03 0.721E+01   0.128E+01 -.136E+01 -.629E+00
   -.198E+03 0.139E+02 -.120E+02   0.200E+03 -.135E+02 0.126E+02   -.178E+01 -.381E+00 -.555E+00
   -.164E+03 0.120E+03 0.164E+03   0.166E+03 -.122E+03 -.169E+03   -.275E+01 0.161E+01 0.472E+01
   -.679E+02 0.487E+02 0.537E+02   0.684E+02 -.490E+02 -.544E+02   -.461E+00 0.265E+00 0.736E+00
   0.257E+02 -.200E+03 0.165E+03   -.258E+02 0.204E+03 -.170E+03   0.826E-01 -.335E+01 0.464E+01
   0.910E+01 -.830E+02 0.556E+02   -.904E+01 0.836E+02 -.563E+02   -.684E-01 -.581E+00 0.778E+00
   0.173E+03 0.103E+03 0.150E+03   -.176E+03 -.104E+03 -.155E+03   0.283E+01 0.160E+01 0.479E+01
   0.667E+02 0.396E+02 0.427E+02   -.671E+02 -.398E+02 -.434E+02   0.428E+00 0.257E+00 0.694E+00
   0.164E+03 -.930E+02 0.142E+03   -.167E+03 0.946E+02 -.147E+03   0.273E+01 -.157E+01 0.481E+01
   0.597E+02 -.314E+02 0.328E+02   -.600E+02 0.317E+02 -.335E+02   0.339E+00 -.222E+00 0.628E+00
   0.404E+00 0.188E+03 0.143E+03   -.385E+00 -.191E+03 -.148E+03   -.772E-02 0.308E+01 0.502E+01
   0.219E+01 0.677E+02 0.327E+02   -.216E+01 -.681E+02 -.334E+02   -.255E-01 0.430E+00 0.664E+00
   -.165E+03 -.978E+02 0.143E+03   0.168E+03 0.994E+02 -.148E+03   -.273E+01 -.162E+01 0.472E+01
   -.624E+02 -.373E+02 0.345E+02   0.628E+02 0.375E+02 -.351E+02   -.342E+00 -.209E+00 0.581E+00
   0.164E+03 -.931E+02 -.142E+03   -.167E+03 0.947E+02 0.147E+03   0.269E+01 -.158E+01 -.471E+01
   0.605E+02 -.313E+02 -.320E+02   -.609E+02 0.314E+02 0.326E+02   0.313E+00 -.163E+00 -.541E+00
   -.165E+03 -.980E+02 -.143E+03   0.168E+03 0.996E+02 0.147E+03   -.272E+01 -.163E+01 -.470E+01
   -.627E+02 -.372E+02 -.345E+02   0.630E+02 0.374E+02 0.350E+02   -.334E+00 -.203E+00 -.560E+00
   0.449E+00 0.188E+03 -.143E+03   -.451E+00 -.191E+03 0.148E+03   -.170E-01 0.306E+01 -.494E+01
   0.212E+01 0.667E+02 -.324E+02   -.210E+01 -.671E+02 0.330E+02   -.108E-02 0.394E+00 -.588E+00
   -.160E+03 0.126E+03 -.165E+03   0.162E+03 -.127E+03 0.170E+03   -.283E+01 0.175E+01 -.473E+01
   -.658E+02 0.511E+02 -.549E+02   0.663E+02 -.513E+02 0.557E+02   -.552E+00 0.206E+00 -.823E+00
   0.175E+03 0.101E+03 -.150E+03   -.177E+03 -.103E+03 0.155E+03   0.283E+01 0.169E+01 -.482E+01
   0.675E+02 0.388E+02 -.426E+02   -.679E+02 -.391E+02 0.433E+02   0.447E+00 0.261E+00 -.723E+00
   0.262E+02 -.202E+03 -.163E+03   -.262E+02 0.205E+03 0.168E+03   -.336E-01 -.323E+01 -.468E+01
   0.948E+01 -.833E+02 -.541E+02   -.939E+01 0.839E+02 0.548E+02   -.981E-01 -.565E+00 -.750E+00
   -.527E+02 0.478E+03 0.143E+03   0.295E+02 -.512E+03 -.136E+03   0.232E+02 0.342E+02 -.724E+01
   -.270E+03 -.285E+03 0.204E+03   0.312E+03 0.281E+03 -.201E+03   -.422E+02 0.344E+01 -.329E+01
   0.434E+03 -.171E+03 0.125E+03   -.451E+03 0.209E+03 -.117E+03   0.175E+02 -.375E+02 -.860E+01
   0.553E+02 -.446E+03 0.122E+03   -.321E+02 0.480E+03 -.115E+03   -.231E+02 -.333E+02 -.744E+01
   0.359E+03 0.275E+03 0.121E+03   -.399E+03 -.271E+03 -.113E+03   0.401E+02 -.344E+01 -.814E+01
   -.419E+03 0.173E+03 0.116E+03   0.437E+03 -.210E+03 -.107E+03   -.173E+02 0.369E+02 -.873E+01
   0.418E+03 0.180E+03 -.117E+03   -.435E+03 -.217E+03 0.108E+03   0.171E+02 0.371E+02 0.855E+01
   -.536E+02 -.451E+03 -.121E+03   0.301E+02 0.484E+03 0.113E+03   0.235E+02 -.332E+02 0.772E+01
   -.358E+03 0.266E+03 -.122E+03   0.398E+03 -.262E+03 0.114E+03   -.400E+02 -.421E+01 0.817E+01
   -.378E+03 -.945E+02 -.207E+03   0.396E+03 0.133E+03 0.205E+03   -.177E+02 -.390E+02 0.279E+01
   0.660E+02 0.461E+03 -.127E+03   -.422E+02 -.494E+03 0.119E+03   -.238E+02 0.335E+02 0.810E+01
   0.391E+03 -.292E+03 -.137E+03   -.432E+03 0.291E+03 0.129E+03   0.407E+02 0.170E+01 0.773E+01
   0.573E+02 -.446E+03 -.117E+03   -.343E+02 0.480E+03 0.109E+03   -.230E+02 -.333E+02 0.799E+01
   0.358E+03 0.274E+03 -.121E+03   -.398E+03 -.271E+03 0.113E+03   0.400E+02 -.334E+01 0.821E+01
   -.420E+03 0.172E+03 -.116E+03   0.437E+03 -.209E+03 0.107E+03   -.173E+02 0.368E+02 0.877E+01
   -.613E+02 0.496E+03 -.129E+03   0.404E+02 -.531E+03 0.121E+03   0.209E+02 0.354E+02 0.829E+01
   -.278E+03 -.299E+03 -.194E+03   0.322E+03 0.297E+03 0.190E+03   -.433E+02 0.222E+01 0.407E+01
   0.435E+03 -.172E+03 -.127E+03   -.453E+03 0.209E+03 0.119E+03   0.175E+02 -.370E+02 0.822E+01
   -.403E+03 -.858E+02 0.183E+03   0.421E+03 0.123E+03 -.177E+03   -.185E+02 -.369E+02 -.599E+01
   0.640E+02 0.462E+03 0.130E+03   -.405E+02 -.496E+03 -.123E+03   -.235E+02 0.334E+02 -.762E+01
   0.395E+03 -.293E+03 0.137E+03   -.436E+03 0.291E+03 -.129E+03   0.413E+02 0.147E+01 -.794E+01
   0.420E+03 0.177E+03 0.112E+03   -.437E+03 -.214E+03 -.103E+03   0.173E+02 0.366E+02 -.906E+01
   -.550E+02 -.451E+03 0.121E+03   0.317E+02 0.484E+03 -.113E+03   0.233E+02 -.332E+02 -.776E+01
   -.357E+03 0.269E+03 0.120E+03   0.397E+03 -.265E+03 -.112E+03   -.398E+02 -.387E+01 -.826E+01
   0.249E+02 0.121E+02 -.276E+01   -.217E+02 -.976E+01 0.295E+01   -.317E+01 -.238E+01 -.180E+00
   0.480E+00 0.158E+02 0.179E+00   -.576E+00 -.174E+02 -.188E+00   0.911E-01 0.158E+01 0.917E-02
   -.556E+03 -.355E+03 -.447E+02   0.554E+03 0.377E+03 0.772E+02   0.243E+01 -.218E+02 -.325E+02
 -----------------------------------------------------------------------------------------------
   0.178E+02 0.290E+02 0.272E+02   0.000E+00 0.284E-12 0.000E+00   -.178E+02 -.290E+02 -.272E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -7.15068     -5.92930     -4.33916         0.000394     -0.005330     -0.001529
     -5.43360     -3.17600     -4.31731         0.002478      0.000112      0.000063
     -8.68135     -3.29648     -4.32148        -0.005912      0.003056      0.002576
     -7.18565      5.88113    -13.00592        -0.002077     -0.005785      0.000533
     -8.77693      3.11500    -12.99885         0.004885      0.003720      0.004249
     -5.57182      3.13440    -13.00192        -0.003802      0.003931     -0.002616
     -5.22460     -7.71010     -7.57560         0.000831     -0.006713      0.003543
     -4.99472     -0.73099     -7.58116         0.002884     -0.006592      0.012058
    -11.23799     -4.07620     -7.60334        -0.005983      0.007714     -0.002533
     -9.12091      7.64936    -16.30072        -0.001656      0.011765     -0.003179
     -9.30425      0.58328    -16.31181        -0.004545      0.000208      0.005428
     -3.08477      3.98099    -16.27564         0.003519     -0.012421      0.002010
    -11.26197      3.95429     -9.69203         0.000398      0.001830     -0.000995
     -5.24221      7.69696     -9.72969        -0.005678      0.006476     -0.002105
     -5.01267      0.62844     -9.69519         0.013965     -0.007520      0.008588
     -3.12464     -4.02708     -1.08516        -0.000643      0.005244     -0.008067
     -9.09320     -7.78597     -1.06698         0.001252     -0.007801      0.002208
     -9.29237     -0.75765     -1.09029        -0.005401      0.002072     -0.001202
     -9.10923      7.66917     -9.73133        -0.004167      0.009624      0.003596
     -9.30602      0.58206     -9.69459        -0.002744      0.000242     -0.006826
     -3.08795      3.98317     -9.73003         0.003998     -0.011431     -0.001457
     -5.25744     -7.75749     -1.07223        -0.001068     -0.006572     -0.000686
     -4.99695     -0.71111     -1.07972         0.006336      0.001569     -0.006286
    -11.24944     -4.07200     -1.06546        -0.006037      0.003011      0.006328
     -3.07302     -3.99114     -7.62005         0.002667      0.004547      0.004789
     -9.08353     -7.79038     -7.60431         0.002327     -0.007552     -0.002367
     -9.29017     -0.77760     -7.58185        -0.011140      0.001217     -0.004781
    -11.26039      3.92578    -16.28468        -0.002620      0.001900      0.001706
     -5.24053      7.69466    -16.27370        -0.005496      0.004978      0.001238
     -5.00965      0.63188    -16.29760         0.009800     -0.004772     -0.004841
     -3.40460     -2.54417     -5.10803         0.014274     -0.013516      0.011339
     -4.49759     -7.05782     -8.05670         0.007759      0.001056     -0.004814
     -5.93209     -0.44001     -8.05281         0.007633     -0.002990     -0.001976
    -11.03131     -5.03354     -8.07952        -0.000453      0.004220      0.002644
     -9.85067      6.99126    -16.77022        -0.001769      0.003042      0.002388
     -8.36556      0.29244    -16.78132         0.001986      0.002896      0.006650
     -3.29223      4.93858    -16.75043         0.001083     -0.007274      0.003344
    -11.05113      4.91632     -9.22663         0.003108     -0.002907     -0.008181
     -4.51421      7.04119     -9.25452        -0.006371      0.004113     -0.001571
     -5.94120      0.31067     -9.22294        -0.006619      0.002789     -0.004510
     -3.32416     -4.98667     -0.60985         0.000666     -0.002050      0.000679
     -9.82129     -7.13077     -0.59088         0.005558     -0.002138     -0.004438
     -8.36445     -0.44416     -0.61454        -0.000138      0.006522      0.004313
     -9.83508      7.01695     -9.24762         0.007800     -0.002557     -0.009566
     -8.36901      0.28658     -9.22458        -0.007542      0.004902     -0.014653
     -3.29486      4.94059     -9.25456        -0.000543     -0.004179     -0.003087
     -4.53065     -7.09684     -0.60194        -0.003510     -0.009176      0.003981
     -5.93424     -0.41878     -0.60799         0.012449     -0.001680     -0.001934
    -11.04187     -5.02955     -0.58976         0.001662      0.009280     -0.009003
     -3.28214     -4.95636     -8.07839         0.004904      0.008017      0.001410
     -9.81154     -7.13459     -8.07971         0.006475     -0.006531      0.004643
     -8.36121     -0.46325     -8.05473        -0.002567      0.002807     -0.002930
    -11.05947      4.88492    -16.76014         0.002379     -0.003601      0.004188
     -4.51244      7.03919    -16.74915        -0.007331     -0.000138      0.006724
     -5.93710      0.31844    -16.77486         0.004804      0.001947      0.003018
     -4.92383     -5.41271     -6.22033         0.007276      0.008464      0.002839
     -4.20936     -5.81543     -7.47035        -0.005880      0.000402      0.006412
     -7.16013     -1.66800     -6.22543         0.002973     -0.000795      0.001807
     -7.14338     -0.83374     -7.46440        -0.008459     -0.002560      0.002640
     -9.39347     -5.48397     -6.23796        -0.008813      0.004238     -0.002299
    -10.09975     -5.89759     -7.48461        -0.006319      0.000023     -0.003693
     -9.42969      5.35480    -14.91211        -0.008974     -0.001115      0.003245
    -10.13041      5.75414    -16.16912        -0.010532      0.009447     -0.008662
     -7.16863      1.48796    -14.93075         0.009887     -0.006027     -0.000412
     -7.15740      0.67945    -16.18224         0.004284     -0.010621     -0.007074
     -4.92518      5.38929    -14.90121        -0.002940      0.001010      0.000035
     -4.22313      5.80214    -16.15408        -0.001736     -0.002201      0.001109
     -9.42857      5.36114    -11.09088        -0.002511      0.003660     -0.005378
    -10.12328      5.77507     -9.83414        -0.006284      0.013621      0.011943
     -4.92958      5.39191    -11.10267        -0.000764     -0.000037      0.001679
     -4.22611      5.80433     -9.85018         0.000542     -0.006170     -0.001175
     -7.16574      1.48900    -11.06732        -0.019362     -0.006288      0.001483
     -7.15903      0.67510     -9.81831         0.010605     -0.008914      0.009198
     -4.98244     -5.45934     -2.44134         0.002695      0.004115     -0.002713
     -4.25614     -5.85635     -1.19698        -0.001566      0.008016     -0.007562
     -9.40280     -5.48121     -2.43079        -0.007710      0.007711      0.003588
    -10.11028     -5.89334     -1.18500        -0.004050     -0.005474      0.004465
     -7.14531     -1.63317     -2.44833         0.008141      0.000178     -0.002178
     -7.14354     -0.80689     -1.20379        -0.005872     -0.004640     -0.006151
     -5.77476     -6.24310     -5.75195         0.007106      0.001283     -0.003702
     -6.02242     -2.03543     -5.77729        -0.011385      0.001674     -0.000938
     -9.67923     -4.34065     -5.74935        -0.005365     -0.002457      0.001086
     -8.57298      6.17982    -14.43520        -0.001716      0.010377      0.004083
     -8.30542      1.80810    -14.43929        -0.001038      0.001366      0.003585
     -4.62964      4.24720    -14.41438        -0.000490     -0.002275     -0.002203
     -9.72063      4.21648    -11.57344         0.001032      0.005645     -0.002352
     -5.79293      6.20819    -11.58096        -0.002664     -0.001039      0.000060
     -6.03504      1.82881    -11.55807         0.023328     -0.005057     -0.000132
     -4.74302     -4.28615     -2.87864        -0.000016     -0.011520     -0.000006
     -8.54080     -6.29133     -2.91662         0.002622     -0.008642     -0.001105
     -8.29034     -1.93686     -2.93664         0.002735      0.008193      0.003316
     -8.57708      6.18426    -11.57996        -0.004360      0.011800     -0.005677
     -8.30282      1.80749    -11.56039         0.006479      0.000537     -0.009333
     -4.63256      4.25051    -11.59031        -0.000428     -0.003989     -0.001852
     -5.78828     -6.31766     -2.94674         0.004909     -0.001179     -0.001736
     -6.00323     -1.97144     -2.90314        -0.002771      0.010990     -0.001324
     -9.68664     -4.33398     -2.91755        -0.006009      0.002322      0.002592
     -4.63246     -4.26654     -5.73533         0.006384     -0.007388      0.003890
     -8.52826     -6.29609     -5.75498         0.001355     -0.009910     -0.000602
     -8.30575     -1.95322     -5.73563        -0.003209      0.005217     -0.001897
     -9.72404      4.21716    -14.41268         0.002167      0.004980      0.007676
     -5.78667      6.20671    -14.42088        -0.001775     -0.001142     -0.001166
     -6.03815      1.82419    -14.43374         0.010760     -0.007495      0.007258
     -7.05473     -4.12225     -4.32270        -0.003858      0.002416      0.001422
     -7.17905      4.09871    -13.00246        -0.004488      0.003348     -0.000168
     -3.88999     -2.25660     -4.30657         0.003604      0.002320     -0.002023
 -----------------------------------------------------------------------------------
    total drift:                               -0.002116      0.002367      0.000802


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -767.83869758 eV

  energy  without entropy=     -767.83869758  energy(sigma->0) =     -767.83869758
 


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


    POTLOK:  cpu time    0.6322: real time    0.6323


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


 stress matrix after NEB project (eV)
     -0.13877      0.07322     -0.02471
      0.07322     -0.15647     -0.00800
     -0.02471     -0.00800      0.04291
  FORCES: max atom, RMS     0.023871    0.009902
  FORCE total and by dimension    0.101944    0.023328
  Stress total and by dimension    0.240107    0.156467
 writing wavefunctions
     LOOP+:  cpu time  120.8244: real time  121.2038
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.367   0.528   5.962   6.857
  2        0.408   0.673   6.208   7.289
  3        0.362   0.518   5.979   6.858
  4        0.365   0.522   5.976   6.862
  5        0.338   0.470   5.976   6.784
  6        0.339   0.472   5.978   6.789
  7        0.642   0.047   0.000   0.689
  8        0.642   0.047   0.000   0.689
  9        0.642   0.047   0.000   0.689
 10        0.642   0.047   0.000   0.689
 11        0.642   0.047   0.000   0.689
 12        0.642   0.047   0.000   0.689
 13        0.641   0.047   0.000   0.688
 14        0.642   0.047   0.000   0.689
 15        0.642   0.047   0.000   0.689
 16        0.640   0.047   0.000   0.687
 17        0.641   0.047   0.000   0.689
 18        0.642   0.047   0.000   0.689
 19        0.641   0.047   0.000   0.689
 20        0.642   0.047   0.000   0.689
 21        0.642   0.047   0.000   0.689
 22        0.642   0.047   0.000   0.689
 23        0.640   0.047   0.000   0.687
 24        0.641   0.047   0.000   0.689
 25        0.643   0.047   0.000   0.690
 26        0.642   0.047   0.000   0.689
 27        0.642   0.047   0.000   0.689
 28        0.642   0.047   0.000   0.689
 29        0.642   0.047   0.000   0.689
 30        0.642   0.047   0.000   0.689
 31        0.622   0.116   0.000   0.737
 32        0.872   1.770   0.000   2.642
 33        0.871   1.770   0.000   2.641
 34        0.872   1.770   0.000   2.642
 35        0.872   1.769   0.000   2.641
 36        0.871   1.771   0.000   2.642
 37        0.872   1.771   0.000   2.643
 38        0.872   1.770   0.000   2.642
 39        0.872   1.770   0.000   2.642
 40        0.871   1.770   0.000   2.641
 41        0.871   1.769   0.000   2.641
 42        0.872   1.770   0.000   2.642
 43        0.872   1.771   0.000   2.642
 44        0.872   1.770   0.000   2.641
 45        0.872   1.771   0.000   2.643
 46        0.872   1.770   0.000   2.642
 47        0.872   1.771   0.000   2.642
 48        0.872   1.770   0.000   2.642
 49        0.872   1.770   0.000   2.642
 50        0.871   1.771   0.000   2.642
 51        0.872   1.770   0.000   2.642
 52        0.872   1.771   0.000   2.643
 53        0.872   1.770   0.000   2.642
 54        0.872   1.770   0.000   2.642
 55        0.871   1.770   0.000   2.641
 56        0.861   1.698   0.000   2.559
 57        0.867   1.770   0.000   2.637
 58        0.862   1.700   0.000   2.562
 59        0.867   1.771   0.000   2.638
 60        0.863   1.695   0.000   2.558
 61        0.868   1.773   0.000   2.641
 62        0.861   1.691   0.000   2.553
 63        0.867   1.772   0.000   2.639
 64        0.861   1.695   0.000   2.556
 65        0.867   1.774   0.000   2.641
 66        0.861   1.692   0.000   2.554
 67        0.868   1.771   0.000   2.639
 68        0.861   1.692   0.000   2.553
 69        0.868   1.771   0.000   2.639
 70        0.861   1.692   0.000   2.554
 71        0.868   1.771   0.000   2.639
 72        0.861   1.696   0.000   2.557
 73        0.867   1.773   0.000   2.641
 74        0.862   1.698   0.000   2.560
 75        0.867   1.770   0.000   2.637
 76        0.863   1.695   0.000   2.558
 77        0.868   1.774   0.000   2.641
 78        0.862   1.700   0.000   2.562
 79        0.867   1.770   0.000   2.638
 80        1.572   3.572   0.000   5.144
 81        1.575   3.554   0.000   5.129
 82        1.572   3.568   0.000   5.140
 83        1.571   3.566   0.000   5.137
 84        1.570   3.570   0.000   5.140
 85        1.571   3.570   0.000   5.141
 86        1.571   3.569   0.000   5.140
 87        1.571   3.566   0.000   5.137
 88        1.570   3.571   0.000   5.141
 89        1.576   3.554   0.000   5.130
 90        1.572   3.567   0.000   5.139
 91        1.571   3.572   0.000   5.143
 92        1.571   3.567   0.000   5.137
 93        1.570   3.570   0.000   5.140
 94        1.571   3.570   0.000   5.141
 95        1.572   3.569   0.000   5.141
 96        1.576   3.550   0.000   5.126
 97        1.572   3.569   0.000   5.141
 98        1.573   3.557   0.000   5.130
 99        1.572   3.567   0.000   5.139
100        1.572   3.572   0.000   5.144
101        1.571   3.570   0.000   5.140
102        1.571   3.566   0.000   5.137
103        1.570   3.571   0.000   5.141
104        1.576   3.449   0.000   5.025
105        1.582   3.446   0.000   5.028
106        1.582   3.459   0.000   5.041
------------------------------------------------
tot      102.328 184.466  36.079 322.873
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.013  -0.038  -3.705  -3.756
  2        0.003   0.004   0.958   0.965
  3        0.015   0.035   3.645   3.694
  4       -0.011  -0.039  -3.681  -3.730
  5        0.016   0.028   3.621   3.666
  6        0.016   0.028   3.620   3.664
  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        0.000   0.000   0.000   0.000
 19       -0.000  -0.000   0.000  -0.000
 20        0.000   0.000   0.000   0.000
 21        0.000   0.000   0.000   0.000
 22       -0.000  -0.000   0.000  -0.000
 23        0.000   0.000   0.000   0.000
 24        0.000   0.000   0.000   0.000
 25        0.000  -0.000   0.000   0.000
 26       -0.000  -0.000   0.000  -0.000
 27        0.000   0.000   0.000   0.000
 28       -0.000   0.000   0.000  -0.000
 29       -0.000  -0.000   0.000  -0.000
 30        0.000   0.000   0.000   0.000
 31       -0.002   0.002   0.000   0.001
 32       -0.000  -0.001   0.000  -0.001
 33        0.000   0.001   0.000   0.001
 34       -0.000  -0.000   0.000  -0.000
 35       -0.000  -0.000   0.000  -0.000
 36        0.000  -0.001   0.000  -0.001
 37       -0.000  -0.000   0.000  -0.000
 38       -0.000  -0.000   0.000  -0.000
 39       -0.000  -0.000   0.000  -0.000
 40        0.000  -0.000   0.000  -0.000
 41       -0.000  -0.000   0.000  -0.000
 42        0.000  -0.000   0.000  -0.000
 43        0.000   0.000   0.000   0.000
 44       -0.000  -0.000   0.000  -0.000
 45        0.000  -0.001   0.000  -0.001
 46       -0.000  -0.000   0.000  -0.000
 47       -0.000  -0.001   0.000  -0.002
 48        0.000   0.001   0.000   0.001
 49       -0.000   0.000   0.000   0.000
 50       -0.000  -0.000   0.000  -0.001
 51       -0.000  -0.000   0.000  -0.000
 52        0.000   0.000   0.000   0.000
 53       -0.000  -0.000   0.000  -0.000
 54       -0.000  -0.000   0.000  -0.000
 55        0.000  -0.000   0.000  -0.000
 56       -0.000  -0.003   0.000  -0.003
 57       -0.001  -0.005   0.000  -0.006
 58        0.000  -0.003   0.000  -0.003
 59        0.001   0.001   0.000   0.001
 60       -0.000  -0.000   0.000  -0.001
 61       -0.000  -0.001   0.000  -0.001
 62        0.000  -0.000   0.000  -0.000
 63       -0.000  -0.001   0.000  -0.002
 64        0.000  -0.005   0.000  -0.005
 65        0.002   0.007   0.000   0.009
 66        0.000  -0.000   0.000  -0.000
 67       -0.000  -0.001   0.000  -0.001
 68        0.000  -0.001   0.000  -0.001
 69       -0.000  -0.001   0.000  -0.002
 70        0.000  -0.000   0.000  -0.000
 71       -0.000  -0.001   0.000  -0.001
 72        0.000  -0.006   0.000  -0.005
 73        0.002   0.007   0.000   0.009
 74       -0.000  -0.003   0.000  -0.003
 75       -0.001  -0.005   0.000  -0.006
 76        0.000   0.000   0.000   0.001
 77       -0.000  -0.001   0.000  -0.001
 78        0.000  -0.003   0.000  -0.003
 79        0.001   0.001   0.000   0.001
 80       -0.007  -0.079   0.000  -0.086
 81       -0.000   0.004   0.000   0.004
 82        0.006   0.055   0.000   0.060
 83       -0.006  -0.065   0.000  -0.071
 84        0.007   0.077   0.000   0.084
 85        0.006   0.052   0.000   0.057
 86        0.006   0.051   0.000   0.056
 87       -0.006  -0.064   0.000  -0.069
 88        0.007   0.076   0.000   0.083
 89       -0.000  -0.011   0.000  -0.011
 90       -0.006  -0.065   0.000  -0.071
 91        0.007   0.079   0.000   0.086
 92       -0.006  -0.065   0.000  -0.070
 93        0.007   0.077   0.000   0.083
 94        0.006   0.052   0.000   0.058
 95       -0.006  -0.082   0.000  -0.089
 96        0.000  -0.001   0.000  -0.001
 97        0.006   0.060   0.000   0.065
 98       -0.000  -0.021   0.000  -0.022
 99       -0.006  -0.068   0.000  -0.073
100        0.007   0.077   0.000   0.083
101        0.006   0.052   0.000   0.058
102       -0.006  -0.064   0.000  -0.070
103        0.007   0.078   0.000   0.085
104       -0.001  -0.018   0.000  -0.019
105        0.003   0.000   0.000   0.004
106        0.002   0.149   0.000   0.151
------------------------------------------------
tot        0.058   0.324   4.459   4.840
 

 total amount of memory used by VASP on root node   192316. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      33240. kBytes
   fftplans  :      10677. kBytes
   grid      :      30865. kBytes
   one-center:        342. kBytes
   wavefun   :      87192. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      212.142
                            User time (sec):      209.038
                          System time (sec):        3.104
                         Elapsed time (sec):      214.830
  
                   Maximum memory used (kb):      380932.
                   Average memory used (kb):           0.
  
                          Minor page faults:        94967
                          Major page faults:           10
                 Voluntary context switches:         6550
