 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.08.24  11:32:17
 running on   60 total cores
 distrk:  each k-point on   60 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,    6 groups


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


 INCAR:
 POTCAR:    PAW_PBE Cr_pv 02Aug2007               
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Cr_pv 02Aug2007               
   VRHFIN =Cr : p6d5s1                                                          
   LEXCH  = PE                                                                  
   EATOM  =  1647.9177 eV,  121.1185 Ry                                         
                                                                                
   TITEL  = PAW_PBE Cr_pv 02Aug2007                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.080    partial core radius                                     
   POMASS =   51.996; ZVAL   =   12.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.500; RWIGS  =    1.323    wigner-seitz radius (au A)           
   ENMAX  =  265.681; ENMIN  =  199.261 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  519.424                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.356    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.447    radius for radial grids                                 
   RDEPT  =    1.882    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    8 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -5880.4963   2.0000                                         
     2  0  0.50      -667.0865   2.0000                                         
     2  1  1.50      -560.6250   6.0000                                         
     3  0  0.50       -73.9860   2.0000                                         
     3  1  1.50       -45.4378   6.0000                                         
     3  2  2.50        -2.9137   5.0000                                         
     4  0  0.50        -4.0071   1.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     1    -45.4377911     23  2.000                                             
     1      1.3605826     23  2.000                                             
     2     -2.9136672     23  2.300                                             
     2     -4.2742498     23  2.300                                             
     0     -4.0071320     23  2.300                                             
     0      9.4498803     23  2.300                                             
     3      2.7211652     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE 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 Cr_pv 02Aug2007               :
 energy of atom  1       EATOM=-1647.9177
 kinetic energy error for atom=    0.0057 (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: Cr  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: Cr  H  C  O                             
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.480  0.261  0.750- 104 1.86  95 1.95  80 1.96  90 1.97  99 1.97   3 3.16
   2  0.251  0.499  0.752- 106 1.86  96 1.97  89 1.98 104 1.99  98 2.00  81 2.01
   3  0.259  0.261  0.750- 104 1.85  91 1.95 100 1.95  97 1.97  82 1.98   1 3.16
   4  0.515  0.742  0.250- 105 1.89  92 1.97  83 1.97 102 1.98  87 1.98
   5  0.744  0.514  0.250- 105 1.89 101 1.97  93 1.97  84 1.98  86 1.98
   6  0.743  0.743  0.250- 105 1.89 103 1.97  88 1.97  94 1.98  85 1.98
   7  0.623  0.322  0.562-  32 1.09
   8  0.055  0.621  0.563-  33 1.09
   9  0.323  0.055  0.561-  34 1.09
  10  0.378  0.675  0.061-  35 1.09
  11  0.945  0.377  0.062-  36 1.09
  12  0.677  0.946  0.061-  37 1.09
  13  0.677  0.377  0.439-  38 1.09
  14  0.377  0.946  0.439-  39 1.09
  15  0.946  0.677  0.440-  40 1.09
  16  0.326  0.619  0.938-  41 1.09
  17  0.623  0.054  0.938-  42 1.09
  18  0.055  0.321  0.939-  43 1.09
  19  0.376  0.677  0.438-  44 1.09
  20  0.946  0.376  0.438-  45 1.09
  21  0.677  0.946  0.439-  46 1.09
  22  0.627  0.319  0.940-  47 1.09
  23  0.054  0.622  0.938-  48 1.09
  24  0.323  0.054  0.938-  49 1.09
  25  0.323  0.622  0.561-  50 1.09
  26  0.623  0.054  0.562-  51 1.09
  27  0.056  0.320  0.560-  52 1.09
  28  0.679  0.375  0.063-  53 1.09
  29  0.377  0.946  0.061-  54 1.09
  30  0.945  0.677  0.061-  55 1.09
  31  0.195  0.676  0.704- 106 0.97
  32  0.570  0.400  0.534-   7 1.09  38 1.39  57 1.40
  33  0.031  0.568  0.534-   8 1.09  40 1.39  59 1.40
  34  0.400  0.030  0.534-   9 1.09  39 1.39  61 1.40
  35  0.432  0.597  0.034-  10 1.09  41 1.39  63 1.40
  36  0.970  0.429  0.034-  11 1.09  43 1.39  65 1.40
  37  0.600  0.970  0.034-  12 1.09  42 1.39  67 1.40
  38  0.600  0.430  0.466-  13 1.09  32 1.39  69 1.40
  39  0.430  0.970  0.466-  14 1.09  34 1.39  71 1.40
  40  0.971  0.599  0.467-  15 1.09  33 1.39  73 1.40
  41  0.403  0.566  0.966-  16 1.09  35 1.39  75 1.40
  42  0.570  0.030  0.965-  17 1.09  37 1.39  77 1.40
  43  0.030  0.399  0.966-  18 1.09  36 1.39  79 1.40
  44  0.430  0.599  0.466-  19 1.09  50 1.39  69 1.40
  45  0.971  0.429  0.466-  20 1.09  52 1.39  73 1.40
  46  0.599  0.970  0.466-  21 1.09  51 1.39  71 1.40
  47  0.573  0.396  0.967-  22 1.09  53 1.39  75 1.40
  48  0.030  0.569  0.966-  23 1.09  55 1.39  79 1.40
  49  0.400  0.030  0.966-  24 1.09  54 1.39  77 1.40
  50  0.400  0.569  0.534-  25 1.09  44 1.39  57 1.40
  51  0.569  0.030  0.534-  26 1.09  46 1.39  61 1.40
  52  0.032  0.398  0.534-  27 1.09  45 1.39  59 1.40
  53  0.602  0.428  0.035-  28 1.09  47 1.39  63 1.40
  54  0.430  0.970  0.034-  29 1.09  49 1.39  67 1.40
  55  0.970  0.600  0.034-  30 1.09  48 1.39  65 1.40
  56  0.437  0.437  0.641-  98 1.27  80 1.28  57 1.49
  57  0.470  0.469  0.568-  32 1.40  50 1.40  56 1.49
  58  0.128  0.435  0.640-  81 1.27 100 1.29  59 1.49
  59  0.062  0.468  0.568-  52 1.40  33 1.40  58 1.49
  60  0.436  0.128  0.640-  99 1.28  82 1.28  61 1.49
  61  0.470  0.060  0.569-  34 1.40  51 1.40  60 1.49
  62  0.564  0.562  0.141- 101 1.28  83 1.28  63 1.49
  63  0.532  0.528  0.069-  53 1.40  35 1.40  62 1.49
  64  0.874  0.563  0.140-  84 1.28 103 1.28  65 1.49
  65  0.940  0.530  0.068-  36 1.40  55 1.40  64 1.49
  66  0.564  0.873  0.140-  85 1.28 102 1.28  67 1.49
  67  0.530  0.940  0.068-  37 1.40  54 1.40  66 1.49
  68  0.563  0.563  0.360-  86 1.28  92 1.28  69 1.49
  69  0.530  0.530  0.431-  38 1.40  44 1.40  68 1.49
  70  0.563  0.873  0.360-  94 1.28  87 1.28  71 1.49
  71  0.530  0.940  0.432-  39 1.40  46 1.40  70 1.49
  72  0.874  0.563  0.360-  93 1.28  88 1.28  73 1.49
  73  0.941  0.530  0.432-  45 1.40  40 1.40  72 1.49
  74  0.438  0.433  0.861-  89 1.27  95 1.29  75 1.49
  75  0.473  0.466  0.933-  47 1.40  41 1.40  74 1.49
  76  0.436  0.128  0.860-  90 1.28  97 1.28  77 1.49
  77  0.470  0.060  0.931-  42 1.40  49 1.40  76 1.49
  78  0.127  0.436  0.860-  96 1.27  91 1.29  79 1.49
  79  0.060  0.469  0.932-  43 1.40  48 1.40  78 1.49
  80  0.502  0.343  0.669-  56 1.28   1 1.96
  81  0.155  0.501  0.666-  58 1.27   2 2.01
  82  0.343  0.155  0.669-  60 1.28   3 1.98
  83  0.498  0.655  0.168-  62 1.28   4 1.97
  84  0.847  0.497  0.168-  64 1.28   5 1.98
  85  0.656  0.846  0.168-  66 1.28   6 1.98
  86  0.657  0.497  0.332-  68 1.28   5 1.98
  87  0.497  0.846  0.332-  70 1.28   4 1.98
  88  0.847  0.656  0.332-  72 1.28   6 1.97
  89  0.345  0.499  0.836-  74 1.27   2 1.98
  90  0.501  0.156  0.832-  76 1.28   1 1.97
  91  0.156  0.343  0.832-  78 1.29   3 1.95
  92  0.497  0.656  0.331-  68 1.28   4 1.97
  93  0.847  0.497  0.332-  72 1.28   5 1.97
  94  0.656  0.847  0.332-  70 1.28   6 1.98
  95  0.505  0.341  0.831-  74 1.29   1 1.95
  96  0.153  0.503  0.834-  78 1.27   2 1.97
  97  0.343  0.156  0.832-  76 1.28   3 1.97
  98  0.345  0.505  0.669-  56 1.27   2 2.00
  99  0.501  0.155  0.669-  60 1.28   1 1.97
 100  0.154  0.343  0.670-  58 1.29   3 1.95
 101  0.657  0.496  0.169-  62 1.28   5 1.97
 102  0.498  0.846  0.168-  66 1.28   4 1.98
 103  0.847  0.656  0.169-  64 1.28   6 1.97
 104  0.331  0.339  0.743-   3 1.85   1 1.86   2 1.99
 105  0.667  0.667  0.250-   5 1.89   6 1.89   4 1.89
 106  0.176  0.650  0.750-  31 0.97   2 1.86
 

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
  0.035016 -0.019925  0.000024      1.000000
 -0.034933 -0.020390  0.000027      1.000000
  0.000083 -0.040315  0.000051      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    288
   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=  17172
   dimension x,y,z NGX =   108 NGY =  108 NGZ =  128
   dimension x,y,z NGXF=   216 NGYF=  216 NGZF=  256
   support grid    NGXF=   216 NGYF=  216 NGZF=  256
   ions per type =               6  25  48  27
 NGX,Y,Z   is equivalent  to a cutoff of  12.52, 12.57, 12.33 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.04, 25.14, 24.66 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   107 NGY =  106 NGZ =  128
 SYSTEM =  unknown system                          
 POSCAR =  Cr  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.  26.67 26.56 32.09*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=  -0.470E-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 =  52.00  1.00 12.01 16.00
  Ionic Valenz
   ZVAL   =  12.00  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 =     451.0000    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 =  0.87E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      28.87       194.84
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.864710  1.634065 10.173390  0.747723
  Thomas-Fermi vector in A             =   1.982847
 
 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           62
 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 :     3060.48
      direct lattice vectors                 reciprocal lattice vectors
     7.230551978-12.387342000  0.017061000     0.070032466 -0.039849211  0.000047655
    -7.065351444-12.416890857  0.014230000    -0.069865828 -0.040780950  0.000054411
    -0.000687955 -0.021851799-17.261389603     0.000011623 -0.000073006 -0.057932671

  length of vectors
    14.343200996 14.286307153 17.261403448     0.080576101  0.080896988  0.057932719


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     3060.48
      direct lattice vectors                 reciprocal lattice vectors
     7.230551978-12.387342000  0.017061000     0.070032466 -0.039849211  0.000047655
    -7.065351444-12.416890857  0.014230000    -0.069865828 -0.040780950  0.000054411
    -0.000687955 -0.021851799-17.261389603     0.000011623 -0.000073006 -0.057932671

  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
   0.03501623 -0.01992461  0.00002383       0.250
  -0.03493291 -0.02039047  0.00002721       0.250
   0.00008332 -0.04031508  0.00005103       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) 
   0.47988873  0.26116670  0.74986047
   0.25087137  0.49945305  0.75172090
   0.25916432  0.26139323  0.75013377
   0.51451573  0.74246991  0.24986131
   0.74353166  0.51371288  0.25042859
   0.74313710  0.74275843  0.25015356
   0.62331880  0.32203106  0.56161799
   0.05539419  0.62106940  0.56252614
   0.32261076  0.05461550  0.56130714
   0.37829928  0.67535646  0.06086732
   0.94546864  0.37658108  0.06179800
   0.67694818  0.94568788  0.06078170
   0.67737087  0.37674466  0.43877219
   0.37709378  0.94608802  0.43880572
   0.94600769  0.67736265  0.43983415
   0.32571487  0.61867028  0.93800853
   0.62287899  0.05421576  0.93830617
   0.05452338  0.32104390  0.93919661
   0.37645018  0.67691342  0.43807858
   0.94623908  0.37644827  0.43821794
   0.67673275  0.94585942  0.43917352
   0.62676969  0.31862449  0.94015243
   0.05395117  0.62216603  0.93771094
   0.32294371  0.05436611  0.93849416
   0.32266850  0.62239302  0.56099839
   0.62253871  0.05432173  0.56165490
   0.05625794  0.32000820  0.56045103
   0.67948680  0.37536725  0.06271536
   0.37735095  0.94580628  0.06092423
   0.94543124  0.67743381  0.06078015
   0.19473560  0.67572316  0.70395769
   0.57007236  0.39950318  0.53411406
   0.03120055  0.56833968  0.53434631
   0.40005549  0.03022984  0.53428929
   0.43187161  0.59741071  0.03409803
   0.97005966  0.42937329  0.03422842
   0.59965549  0.96999239  0.03353054
   0.59984305  0.42956614  0.46600690
   0.43011177  0.97029778  0.46617773
   0.97087215  0.59921444  0.46652043
   0.40271179  0.56640407  0.96622584
   0.56973897  0.02997063  0.96543252
   0.03011117  0.39888400  0.96621479
   0.42975714  0.59940275  0.46554025
   0.97117617  0.42897220  0.46575355
   0.59940045  0.97017046  0.46636349
   0.57304643  0.39646530  0.96703735
   0.02969086  0.56933148  0.96570140
   0.40037310  0.03004158  0.96552413
   0.40012269  0.56942684  0.53370265
   0.56942026  0.03009831  0.53446932
   0.03170909  0.39798121  0.53356853
   0.60217612  0.42763077  0.03495773
   0.43039460  0.97004479  0.03361819
   0.96985651  0.59960566  0.03375679
   0.43671925  0.43717860  0.64069129
   0.47013291  0.46940190  0.56840676
   0.12840021  0.43535895  0.64013709
   0.06201004  0.46757560  0.56815539
   0.43608936  0.12752037  0.64047073
   0.46955417  0.06049019  0.56891201
   0.56425190  0.56210734  0.14064311
   0.53172985  0.52806898  0.06889748
   0.87374486  0.56300115  0.14048165
   0.93983215  0.52973983  0.06846683
   0.56352482  0.87311426  0.14007382
   0.53020623  0.93967539  0.06807027
   0.56339329  0.56280244  0.35961072
   0.52993286  0.52961843  0.43137012
   0.56330385  0.87321207  0.35986015
   0.52996206  0.93984584  0.43179465
   0.87391201  0.56325415  0.36004777
   0.94059005  0.52959265  0.43178294
   0.43845060  0.43333690  0.86104463
   0.47306938  0.46573496  0.93253491
   0.43598639  0.12817207  0.85983299
   0.46982851  0.06047243  0.93100073
   0.12732690  0.43615834  0.86023717
   0.06027755  0.46868425  0.93173946
   0.50229493  0.34330913  0.66854148
   0.15535837  0.50136197  0.66611931
   0.34331308  0.15514771  0.66865098
   0.49784221  0.65545194  0.16809370
   0.84710813  0.49678540  0.16849059
   0.65617455  0.84641489  0.16795284
   0.65661461  0.49683693  0.33225265
   0.49745869  0.84629513  0.33199586
   0.84694165  0.65644818  0.33218420
   0.34470100  0.49875132  0.83609133
   0.50070499  0.15649487  0.83179859
   0.15555967  0.34258878  0.83158711
   0.49702435  0.65558275  0.33132029
   0.84726295  0.49703407  0.33206874
   0.65590098  0.84672047  0.33199118
   0.50494556  0.34146125  0.83057240
   0.15322941  0.50275627  0.83357706
   0.34295327  0.15643796  0.83185118
   0.34546016  0.50468368  0.66880916
   0.50138563  0.15507154  0.66852154
   0.15364013  0.34289195  0.66974971
   0.65687469  0.49614806  0.16896769
   0.49751682  0.84645976  0.16797450
   0.84718338  0.65599250  0.16852111
   0.33060374  0.33875970  0.74301671
   0.66689030  0.66653201  0.25016715
   0.17640701  0.64965117  0.75043635
 
 position of ions in cartesian coordinates  (Angst):
   1.62411000 -9.20381000-12.93173000
  -1.71539000 -9.32571000-12.96436000
   0.02655000 -6.47244000-12.94021000
  -1.52575000-15.59811000 -4.29361000
   1.74641000-15.59457000 -4.30275000
   0.12527000-18.43371000 -4.29475000
   2.23129000-11.73216000 -9.67909000
  -3.98793000 -8.41023000 -9.70020000
   1.94639000 -4.68671000 -9.68266000
  -2.03636000-13.07328000 -1.03459000
   4.17554000-16.38916000 -1.04523000
  -1.78695000-20.12942000 -1.02417000
   2.23563000-13.07841000 -7.55690000
  -3.95815000-16.42825000 -7.55450000
   2.05405000-20.13887000 -7.56637000
  -2.01667000-11.73720000-16.17697000
   4.12006000 -8.40951000-16.18507000
  -1.87470000 -4.68229000-16.20634000
  -2.06099000-13.07795000 -7.54579000
   4.18179000-16.40528000 -7.54275000
  -1.78998000-20.13715000 -7.55574000
   2.28005000-11.74088000-16.21311000
  -4.00637000 -8.41417000-16.17642000
   1.95030000 -4.69598000-16.19343000
  -2.06474000-11.73745000 -9.66925000
   4.11711000 -8.39838000 -9.68355000
  -1.85458000 -4.68264000 -9.66865000
   2.26092000-13.07930000 -1.06562000
  -3.95404000-16.41968000 -1.03174000
   2.04964000-20.12433000 -1.02338000
  -3.36666000-10.81802000-12.13835000
   1.29894000-12.03394000 -9.20414000
  -3.79029000 -7.45518000 -9.21494000
   2.67867000 -5.34266000 -9.21532000
  -1.09827000-12.76847000 -0.57271000
   3.98037000-17.34869000 -0.56817000
  -2.51752000-19.47316000 -0.55475000
   1.30184000-12.77452000 -8.02758000
  -3.74587000-17.38621000 -8.02573000
   2.78596000-19.47710000 -8.02770000
  -1.09068000-12.04262000-16.66347000
   3.90711000 -7.45079000-16.65456000
  -2.60120000 -5.34701000-16.67202000
  -1.12793000-12.77644000 -8.02001000
   3.99098000-17.36697000 -8.01688000
  -2.52092000-19.48167000 -8.02605000
   1.34161000-12.04252000-16.67699000
  -3.80851000 -7.45822000-16.66074000
   2.68200000 -5.35368000-16.65903000
  -1.13046000-12.03863000 -9.19752000
   3.90420000 -7.43901000 -9.21554000
  -2.58297000 -5.34614000 -9.20393000
   1.33268000-12.76997000 -0.58706000
  -3.74174000-17.37712000 -0.55915000
   2.77615000-19.45992000 -0.55761000
   0.06846000-10.85219000-11.04555000
   0.08244000-11.66463000 -9.79679000
  -2.14800000 -7.01033000-11.04127000
  -2.85561000 -6.58639000 -9.79944000
   2.25175000 -6.99939000-11.04616000
   2.96736000 -6.58006000 -9.81134000
   0.10827000-13.97228000 -2.41007000
   0.11366000-13.14520000 -1.17268000
   2.33976000-17.81717000 -2.40199000
   3.05266000-18.22124000 -1.15826000
  -2.09436000-17.82500000 -2.39583000
  -2.80550000-18.23718000 -1.15257000
   0.09700000-13.97506000 -6.18976000
   0.08947000-13.15010000 -7.42947000
  -2.09680000-17.82828000 -6.18965000
  -2.80872000-18.24422000 -7.43096000
   2.33903000-17.82718000 -6.19200000
   3.05893000-18.23674000 -7.42959000
   0.10797000-10.83075000-14.84918000
   0.12933000-11.66343000-16.08215000
   2.24625000 -7.01100000-14.83265000
   2.96922000 -6.59115000-16.06149000
  -2.16156000 -7.01177000-14.84051000
  -2.87622000 -6.58664000-16.07542000
   1.20581000-10.49954000-11.52650000
  -2.41943000 -8.16439000-11.48836000
   1.38571000 -6.19380000-11.53378000
  -1.03144000-14.30929000 -2.88371000
   2.61498000-16.66563000 -2.88686000
  -1.23583000-18.64177000 -2.87586000
   1.23713000-14.31014000 -5.71687000
  -2.38270000-16.67780000 -5.71018000
   1.48559000-18.64966000 -5.71017000
  -1.03205000-10.48114000-14.41912000
   2.51411000 -8.16376000-14.34723000
  -1.29630000 -6.19903000-14.34682000
  -1.03839000-14.30435000 -5.70124000
   2.61423000-16.67421000 -5.71044000
  -1.24008000-18.64576000 -5.70739000
   1.23792000-10.51297000-14.32336000
  -2.44479000 -8.15899000-14.37893000
   1.37388000 -6.20893000-14.35083000
  -1.06836000-10.56055000-11.53150000
   2.52920000 -8.15095000-11.52885000
  -1.31221000 -6.17548000-11.55331000
   1.24399000-14.30124000 -2.89835000
  -2.38333000-16.67698000 -2.87894000
   1.49067000-18.64342000 -2.88512000
  -0.00352000 -8.31788000-12.81504000
   0.11253000-16.54272000 -4.29737000
  -3.31501000-10.26826000-12.94132000
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   82419
 k-point  2 :   0.5000 0.0000 0.0000  plane waves:   82400
 k-point  3 :   0.0000 0.5000 0.0000  plane waves:   82368
 k-point  4 :   0.5000 0.5000 0.0000  plane waves:   82374

 maximum and minimum number of plane-waves per node :      8284     8203

 maximum number of plane-waves:     82419
 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
 WARNING: aliasing errors must be expected set NGZ to 130 to avoid them
 aliasing errors are usually negligible using standard VASP settings
 and one can safely disregard these warnings

 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP on root node   262543. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      33000. kBytes
   fftplans  :      11795. kBytes
   grid      :      33575. kBytes
   one-center:        342. kBytes
   wavefun   :     153831. kBytes
 
     INWAV:  cpu time   10.8516: real time   10.8690
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 53   NGY = 53   NGZ = 65
  (NGX  =216   NGY  =216   NGZ  =256)
  gives a total of 182585 points

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


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


 Maximum index for augmentation-charges          674 (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    0.0048: real time    0.0048


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


    POTLOK:  cpu time    0.5847: real time    0.5860
    SETDIJ:  cpu time    0.0229: real time    0.0232
    TRIAL :  cpu time   21.1714: real time   21.2170
    CORREC:  cpu time    6.6083: real time    6.6222
    CHARGE:  cpu time    1.7131: real time    1.7175
    --------------------------------------------
      LOOP:  cpu time   30.1613: real time   30.2271

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7795727E+03  (-0.1944820E-09)
 number of electron     450.9999924 magnetization      18.9999993
 augmentation part       58.3130852 magnetization      11.4203673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       323.40596500
  Ewald energy   TEWEN  =     22688.13346466
  -Hartree energ DENC   =    -48009.07435875
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1824.64457270
  PAW double counting   =     43484.60104564   -43875.82748620
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6151.91474540
  atomic energy  EATOM  =     28936.45888557
  ---------------------------------------------------
  free energy    TOTEN  =      -779.57265679 eV

  energy without entropy =     -779.57265678  energy(sigma->0) =     -779.57265678


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




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


    POTLOK:  cpu time    0.5788: real time    0.5794
    SETDIJ:  cpu time    0.0229: real time    0.0229
    TRIAL :  cpu time   21.1408: real time   21.3302
    CORREC:  cpu time    6.5419: real time    6.6268
    CHARGE:  cpu time    1.6312: real time    1.6547
    --------------------------------------------
      LOOP:  cpu time   29.9165: real time   30.2150

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1327862E-08  (-0.1820828E-09)
 number of electron     450.9999924 magnetization      18.9999993
 augmentation part       58.3130842 magnetization      11.4203671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       323.40596500
  Ewald energy   TEWEN  =     22688.13346466
  -Hartree energ DENC   =    -48009.07412669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1824.64456674
  PAW double counting   =     43484.60251596   -43875.82892968
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6151.91499835
  atomic energy  EATOM  =     28936.45888557
  ---------------------------------------------------
  free energy    TOTEN  =      -779.57265678 eV

  energy without entropy =     -779.57265678  energy(sigma->0) =     -779.57265678


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


  average scaling for gradient   1.0663


 average (electrostatic) potential at core
  the test charge radii are     1.0025  0.5201  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -79.1902       2 -78.9579       3 -79.2195       4 -78.5989       5 -78.6001
       6 -78.5986       7 -40.2165       8 -40.0550       9 -40.2764      10 -40.1223
      11 -40.1542      12 -40.2361      13 -40.1941      14 -40.2421      15 -40.1430
      16 -39.9889      17 -40.2782      18 -40.1850      19 -40.1967      20 -40.1571
      21 -40.2344      22 -40.1878      23 -39.9972      24 -40.2824      25 -40.2045
      26 -40.2672      27 -40.1774      28 -40.1531      29 -40.2379      30 -40.1221
      31 -41.0935      32 -57.0732      33 -56.9722      34 -57.1404      35 -56.9913
      36 -57.0180      37 -57.1161      38 -57.0630      39 -57.1139      40 -57.0069
      41 -56.9490      42 -57.1497      43 -57.0327      44 -57.0645      45 -57.0195
      46 -57.1108      47 -57.0338      48 -56.9590      49 -57.1513      50 -57.0647
      51 -57.1360      52 -57.0269      53 -57.0173      54 -57.1180      55 -56.9949
      56 -59.9295      57 -57.3705      58 -59.8392      59 -57.3029      60 -60.0891
      61 -57.4623      62 -59.8898      63 -57.3138      64 -59.8898      65 -57.3186
      66 -59.9392      67 -57.4289      68 -59.9123      69 -57.3642      70 -59.9368
      71 -57.4209      72 -59.8920      73 -57.3191      74 -59.8763      75 -57.3062
      76 -60.1342      77 -57.4842      78 -59.8967      79 -57.3143      80 -78.8237
      81 -78.5605      82 -78.9287      83 -78.7192      84 -78.7116      85 -78.7519
      86 -78.7305      87 -78.7514      88 -78.7188      89 -78.6302      90 -78.9881
      91 -78.8279      92 -78.7378      93 -78.7151      94 -78.7511      95 -78.8189
      96 -78.6584      97 -78.9897      98 -78.6911      99 -78.9277     100 -78.7687
     101 -78.7161     102 -78.7551     103 -78.7164     104 -78.2996     105 -78.0312
     106 -76.5945
 
 
 
 E-fermi :  -1.8037     XC(G=0):  -4.0448     alpha+bet : -2.9047


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -47.0827      1.00000
      2     -47.0360      1.00000
      3     -47.0297      1.00000
      4     -47.0167      1.00000
      5     -46.9690      1.00000
      6     -46.9538      1.00000
      7     -46.7038      1.00000
      8     -46.6333      1.00000
      9     -46.5593      1.00000
     10     -46.5583      1.00000
     11     -46.5498      1.00000
     12     -46.5359      1.00000
     13     -46.5336      1.00000
     14     -46.5301      1.00000
     15     -46.4894      1.00000
     16     -46.4759      1.00000
     17     -46.4507      1.00000
     18     -46.4498      1.00000
     19     -25.4545      1.00000
     20     -25.3153      1.00000
     21     -25.2604      1.00000
     22     -25.2212      1.00000
     23     -25.1684      1.00000
     24     -25.1576      1.00000
     25     -25.1343      1.00000
     26     -25.1094      1.00000
     27     -25.1043      1.00000
     28     -25.0689      1.00000
     29     -25.0569      1.00000
     30     -25.0530      1.00000
     31     -23.1870      1.00000
     32     -23.0630      1.00000
     33     -23.0246      1.00000
     34     -23.0240      1.00000
     35     -22.9950      1.00000
     36     -22.9177      1.00000
     37     -22.8981      1.00000
     38     -22.8890      1.00000
     39     -22.8651      1.00000
     40     -22.8525      1.00000
     41     -22.8489      1.00000
     42     -22.8429      1.00000
     43     -21.0636      1.00000
     44     -20.7754      1.00000
     45     -20.4521      1.00000
     46     -19.7076      1.00000
     47     -19.6948      1.00000
     48     -19.6282      1.00000
     49     -19.5698      1.00000
     50     -19.5673      1.00000
     51     -19.5632      1.00000
     52     -17.4079      1.00000
     53     -17.3721      1.00000
     54     -17.3051      1.00000
     55     -17.2603      1.00000
     56     -17.2455      1.00000
     57     -17.2310      1.00000
     58     -16.7887      1.00000
     59     -16.7802      1.00000
     60     -16.7210      1.00000
     61     -16.6588      1.00000
     62     -16.6549      1.00000
     63     -16.6521      1.00000
     64     -14.7696      1.00000
     65     -14.6335      1.00000
     66     -14.6024      1.00000
     67     -14.5461      1.00000
     68     -14.5085      1.00000
     69     -14.4800      1.00000
     70     -13.2765      1.00000
     71     -13.2540      1.00000
     72     -13.2036      1.00000
     73     -13.1496      1.00000
     74     -13.1322      1.00000
     75     -13.1302      1.00000
     76     -12.9197      1.00000
     77     -12.5510      1.00000
     78     -12.5351      1.00000
     79     -12.4990      1.00000
     80     -12.4219      1.00000
     81     -12.3967      1.00000
     82     -12.0234      1.00000
     83     -11.8858      1.00000
     84     -11.8518      1.00000
     85     -11.8021      1.00000
     86     -11.7602      1.00000
     87     -11.7455      1.00000
     88     -11.1862      1.00000
     89     -11.0838      1.00000
     90     -11.0286      1.00000
     91     -11.0064      1.00000
     92     -10.9616      1.00000
     93     -10.9151      1.00000
     94     -10.8239      1.00000
     95     -10.7892      1.00000
     96     -10.6735      1.00000
     97     -10.5459      1.00000
     98     -10.5021      1.00000
     99     -10.4892      1.00000
    100     -10.4694      1.00000
    101     -10.3075      1.00000
    102     -10.2722      1.00000
    103     -10.2092      1.00000
    104     -10.1783      1.00000
    105     -10.1426      1.00000
    106     -10.0966      1.00000
    107     -10.0443      1.00000
    108      -9.9798      1.00000
    109      -9.9000      1.00000
    110      -9.8479      1.00000
    111      -9.8265      1.00000
    112      -9.6258      1.00000
    113      -9.5100      1.00000
    114      -9.3332      1.00000
    115      -9.3045      1.00000
    116      -9.2776      1.00000
    117      -9.1886      1.00000
    118      -9.1660      1.00000
    119      -9.1284      1.00000
    120      -9.0711      1.00000
    121      -9.0613      1.00000
    122      -9.0550      1.00000
    123      -9.0517      1.00000
    124      -9.0059      1.00000
    125      -8.9886      1.00000
    126      -8.9779      1.00000
    127      -8.9519      1.00000
    128      -8.9384      1.00000
    129      -8.9178      1.00000
    130      -8.9041      1.00000
    131      -8.8658      1.00000
    132      -8.8560      1.00000
    133      -8.8349      1.00000
    134      -8.8302      1.00000
    135      -8.7855      1.00000
    136      -8.4940      1.00000
    137      -8.4871      1.00000
    138      -8.4393      1.00000
    139      -8.3721      1.00000
    140      -8.3690      1.00000
    141      -8.3536      1.00000
    142      -8.3377      1.00000
    143      -8.1735      1.00000
    144      -7.9838      1.00000
    145      -7.8286      1.00000
    146      -7.8155      1.00000
    147      -7.6931      1.00000
    148      -7.5842      1.00000
    149      -7.5585      1.00000
    150      -7.4936      1.00000
    151      -7.3542      1.00000
    152      -7.3410      1.00000
    153      -7.3022      1.00000
    154      -7.2592      1.00000
    155      -7.2131      1.00000
    156      -7.1866      1.00000
    157      -7.1130      1.00000
    158      -7.0480      1.00000
    159      -6.6703      1.00000
    160      -6.6128      1.00000
    161      -6.5740      1.00000
    162      -6.5057      1.00000
    163      -6.4851      1.00000
    164      -6.4693      1.00000
    165      -6.4560      1.00000
    166      -6.4519      1.00000
    167      -6.4046      1.00000
    168      -6.3917      1.00000
    169      -6.3799      1.00000
    170      -6.3388      1.00000
    171      -6.3330      1.00000
    172      -6.3124      1.00000
    173      -6.2233      1.00000
    174      -6.1029      1.00000
    175      -6.0089      1.00000
    176      -6.0010      1.00000
    177      -5.9781      1.00000
    178      -5.9531      1.00000
    179      -5.9424      1.00000
    180      -5.8821      1.00000
    181      -5.8386      1.00000
    182      -5.7460      1.00000
    183      -5.7031      1.00000
    184      -5.6759      1.00000
    185      -5.6405      1.00000
    186      -5.5541      1.00000
    187      -5.4465      1.00000
    188      -5.4053      1.00000
    189      -5.3896      1.00000
    190      -5.3591      1.00000
    191      -5.2943      1.00000
    192      -5.2816      1.00000
    193      -5.2378      1.00000
    194      -5.1913      1.00000
    195      -5.1822      1.00000
    196      -5.1167      1.00000
    197      -5.1120      1.00000
    198      -5.0571      1.00000
    199      -5.0308      1.00000
    200      -5.0105      1.00000
    201      -4.9689      1.00000
    202      -4.9340      1.00000
    203      -4.8534      1.00000
    204      -4.7906      1.00000
    205      -4.7382      1.00000
    206      -4.7200      1.00000
    207      -4.6776      1.00000
    208      -4.6680      1.00000
    209      -4.6176      1.00000
    210      -4.6033      1.00000
    211      -4.5725      1.00000
    212      -4.5670      1.00000
    213      -4.5599      1.00000
    214      -4.5381      1.00000
    215      -4.5091      1.00000
    216      -4.1301      1.00000
    217      -3.6217      1.00000
    218      -3.4467      1.00000
    219      -3.3618      1.00000
    220      -3.2603      1.00000
    221      -3.2048      1.00000
    222      -3.1517      1.00000
    223      -3.1443      1.00000
    224      -2.9270      1.00000
    225      -2.9254      1.00000
    226      -2.9215      1.00000
    227      -2.7807      1.00000
    228      -2.7584      1.00000
    229      -2.6933      1.00000
    230      -2.6259      1.00000
    231      -2.6157      1.00000
    232      -2.3590      1.00000
    233      -2.0287      1.00000
    234      -1.9211      1.00000
    235      -1.8430      1.00000
    236      -1.4986      0.00000
    237      -1.0083      0.00000
    238      -0.8809      0.00000
    239      -0.8386      0.00000
    240      -0.8099      0.00000
    241      -0.7590      0.00000
    242      -0.7110      0.00000
    243      -0.6795      0.00000
    244      -0.5300      0.00000
    245      -0.5076      0.00000
    246      -0.5050      0.00000
    247      -0.3085      0.00000
    248      -0.2529      0.00000
    249      -0.2146      0.00000
    250      -0.0066      0.00000
    251      -0.0041      0.00000
    252       0.4909      0.00000
    253       0.4969      0.00000
    254       0.5553      0.00000
    255       0.5986      0.00000
    256       0.6348      0.00000
    257       0.6494      0.00000
    258       0.6744      0.00000
    259       0.7758      0.00000
    260       0.8754      0.00000
    261       0.9932      0.00000
    262       1.0412      0.00000
    263       1.0599      0.00000
    264       1.1401      0.00000
    265       1.2014      0.00000
    266       1.4860      0.00000
    267       1.7154      0.00000
    268       1.8525      0.00000
    269       1.8980      0.00000
    270       2.0096      0.00000
    271       2.0859      0.00000
    272       2.1238      0.00000
    273       2.2312      0.00000
    274       2.2557      0.00000
    275       2.3132      0.00000
    276       2.3516      0.00000
    277       2.4248      0.00000
    278       2.4317      0.00000
    279       2.4777      0.00000
    280       2.5956      0.00000
    281       2.6626      0.00000
    282       2.6909      0.00000
    283       2.7336      0.00000
    284       2.7747      0.00000
    285       2.7917      0.00000
    286       2.8788      0.00000
    287       2.9175      0.00000
    288       2.9806      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -47.0827      1.00000
      2     -47.0360      1.00000
      3     -47.0297      1.00000
      4     -47.0167      1.00000
      5     -46.9690      1.00000
      6     -46.9538      1.00000
      7     -46.7038      1.00000
      8     -46.6333      1.00000
      9     -46.5593      1.00000
     10     -46.5583      1.00000
     11     -46.5498      1.00000
     12     -46.5359      1.00000
     13     -46.5336      1.00000
     14     -46.5301      1.00000
     15     -46.4894      1.00000
     16     -46.4759      1.00000
     17     -46.4507      1.00000
     18     -46.4498      1.00000
     19     -25.4545      1.00000
     20     -25.3153      1.00000
     21     -25.2604      1.00000
     22     -25.2212      1.00000
     23     -25.1683      1.00000
     24     -25.1575      1.00000
     25     -25.1344      1.00000
     26     -25.1094      1.00000
     27     -25.1043      1.00000
     28     -25.0689      1.00000
     29     -25.0569      1.00000
     30     -25.0530      1.00000
     31     -23.1870      1.00000
     32     -23.0629      1.00000
     33     -23.0246      1.00000
     34     -23.0240      1.00000
     35     -22.9950      1.00000
     36     -22.9177      1.00000
     37     -22.8981      1.00000
     38     -22.8890      1.00000
     39     -22.8651      1.00000
     40     -22.8525      1.00000
     41     -22.8489      1.00000
     42     -22.8429      1.00000
     43     -21.0636      1.00000
     44     -20.7754      1.00000
     45     -20.4521      1.00000
     46     -19.7076      1.00000
     47     -19.6948      1.00000
     48     -19.6282      1.00000
     49     -19.5692      1.00000
     50     -19.5679      1.00000
     51     -19.5633      1.00000
     52     -17.4070      1.00000
     53     -17.3720      1.00000
     54     -17.3038      1.00000
     55     -17.2611      1.00000
     56     -17.2470      1.00000
     57     -17.2312      1.00000
     58     -16.7887      1.00000
     59     -16.7802      1.00000
     60     -16.7210      1.00000
     61     -16.6588      1.00000
     62     -16.6547      1.00000
     63     -16.6524      1.00000
     64     -14.7505      1.00000
     65     -14.6326      1.00000
     66     -14.5930      1.00000
     67     -14.5791      1.00000
     68     -14.5080      1.00000
     69     -14.4821      1.00000
     70     -13.2783      1.00000
     71     -13.2541      1.00000
     72     -13.2023      1.00000
     73     -13.1529      1.00000
     74     -13.1375      1.00000
     75     -13.1306      1.00000
     76     -12.8382      1.00000
     77     -12.6134      1.00000
     78     -12.5443      1.00000
     79     -12.5203      1.00000
     80     -12.4215      1.00000
     81     -12.3976      1.00000
     82     -11.9737      1.00000
     83     -11.8856      1.00000
     84     -11.8536      1.00000
     85     -11.8237      1.00000
     86     -11.7634      1.00000
     87     -11.7460      1.00000
     88     -11.1736      1.00000
     89     -11.1694      1.00000
     90     -11.0600      1.00000
     91     -10.9994      1.00000
     92     -10.8458      1.00000
     93     -10.8157      1.00000
     94     -10.8076      1.00000
     95     -10.7722      1.00000
     96     -10.6667      1.00000
     97     -10.6361      1.00000
     98     -10.6123      1.00000
     99     -10.5286      1.00000
    100     -10.5003      1.00000
    101     -10.2662      1.00000
    102     -10.1906      1.00000
    103     -10.1781      1.00000
    104     -10.1646      1.00000
    105     -10.1491      1.00000
    106     -10.0556      1.00000
    107     -10.0401      1.00000
    108     -10.0116      1.00000
    109      -9.9306      1.00000
    110      -9.8615      1.00000
    111      -9.8576      1.00000
    112      -9.6266      1.00000
    113      -9.5141      1.00000
    114      -9.3247      1.00000
    115      -9.2828      1.00000
    116      -9.2265      1.00000
    117      -9.2099      1.00000
    118      -9.2038      1.00000
    119      -9.1765      1.00000
    120      -9.0661      1.00000
    121      -9.0520      1.00000
    122      -9.0471      1.00000
    123      -9.0269      1.00000
    124      -8.9966      1.00000
    125      -8.9686      1.00000
    126      -8.9512      1.00000
    127      -8.9418      1.00000
    128      -8.9301      1.00000
    129      -8.9188      1.00000
    130      -8.9147      1.00000
    131      -8.8977      1.00000
    132      -8.8652      1.00000
    133      -8.8410      1.00000
    134      -8.8272      1.00000
    135      -8.8090      1.00000
    136      -8.4940      1.00000
    137      -8.4869      1.00000
    138      -8.4382      1.00000
    139      -8.3732      1.00000
    140      -8.3630      1.00000
    141      -8.3615      1.00000
    142      -8.3338      1.00000
    143      -8.1438      1.00000
    144      -8.0004      1.00000
    145      -7.9553      1.00000
    146      -7.6822      1.00000
    147      -7.6720      1.00000
    148      -7.5522      1.00000
    149      -7.5467      1.00000
    150      -7.5239      1.00000
    151      -7.4284      1.00000
    152      -7.3315      1.00000
    153      -7.2622      1.00000
    154      -7.2531      1.00000
    155      -7.2256      1.00000
    156      -7.1837      1.00000
    157      -7.1087      1.00000
    158      -7.0940      1.00000
    159      -6.6655      1.00000
    160      -6.5845      1.00000
    161      -6.5548      1.00000
    162      -6.5003      1.00000
    163      -6.4954      1.00000
    164      -6.4694      1.00000
    165      -6.4592      1.00000
    166      -6.4569      1.00000
    167      -6.4163      1.00000
    168      -6.3984      1.00000
    169      -6.3863      1.00000
    170      -6.3422      1.00000
    171      -6.3314      1.00000
    172      -6.3251      1.00000
    173      -6.2176      1.00000
    174      -6.0924      1.00000
    175      -6.0093      1.00000
    176      -6.0000      1.00000
    177      -5.9782      1.00000
    178      -5.9499      1.00000
    179      -5.9449      1.00000
    180      -5.8829      1.00000
    181      -5.8365      1.00000
    182      -5.7417      1.00000
    183      -5.7070      1.00000
    184      -5.6814      1.00000
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 k-point     3 :       0.0000    0.5000    0.0000
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      2     -47.0360      1.00000
      3     -47.0297      1.00000
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      7     -46.7038      1.00000
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     11     -46.5498      1.00000
     12     -46.5359      1.00000
     13     -46.5336      1.00000
     14     -46.5301      1.00000
     15     -46.4894      1.00000
     16     -46.4759      1.00000
     17     -46.4507      1.00000
     18     -46.4498      1.00000
     19     -25.4545      1.00000
     20     -25.3153      1.00000
     21     -25.2604      1.00000
     22     -25.2212      1.00000
     23     -25.1683      1.00000
     24     -25.1576      1.00000
     25     -25.1343      1.00000
     26     -25.1094      1.00000
     27     -25.1043      1.00000
     28     -25.0689      1.00000
     29     -25.0570      1.00000
     30     -25.0530      1.00000
     31     -23.1870      1.00000
     32     -23.0629      1.00000
     33     -23.0246      1.00000
     34     -23.0240      1.00000
     35     -22.9950      1.00000
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     38     -22.8890      1.00000
     39     -22.8651      1.00000
     40     -22.8525      1.00000
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     42     -22.8430      1.00000
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     48     -19.6282      1.00000
     49     -19.5698      1.00000
     50     -19.5673      1.00000
     51     -19.5632      1.00000
     52     -17.4059      1.00000
     53     -17.3719      1.00000
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     55     -17.2612      1.00000
     56     -17.2455      1.00000
     57     -17.2311      1.00000
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     59     -16.7802      1.00000
     60     -16.7210      1.00000
     61     -16.6589      1.00000
     62     -16.6549      1.00000
     63     -16.6521      1.00000
     64     -14.7330      1.00000
     65     -14.6444      1.00000
     66     -14.6318      1.00000
     67     -14.5474      1.00000
     68     -14.5088      1.00000
     69     -14.4804      1.00000
     70     -13.2777      1.00000
     71     -13.2541      1.00000
     72     -13.2076      1.00000
     73     -13.1541      1.00000
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     75     -13.1304      1.00000
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     78     -12.5427      1.00000
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     86     -11.7627      1.00000
     87     -11.7455      1.00000
     88     -11.1944      1.00000
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     91     -10.9749      1.00000
     92     -10.8949      1.00000
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     95     -10.7814      1.00000
     96     -10.6576      1.00000
     97     -10.6335      1.00000
     98     -10.6274      1.00000
     99     -10.5587      1.00000
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 k-point     4 :       0.5000    0.5000    0.0000
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     10     -46.5583      1.00000
     11     -46.5498      1.00000
     12     -46.5359      1.00000
     13     -46.5336      1.00000
     14     -46.5301      1.00000
     15     -46.4894      1.00000
     16     -46.4759      1.00000
     17     -46.4507      1.00000
     18     -46.4498      1.00000
     19     -25.4545      1.00000
     20     -25.3153      1.00000
     21     -25.2604      1.00000
     22     -25.2212      1.00000
     23     -25.1684      1.00000
     24     -25.1575      1.00000
     25     -25.1344      1.00000
     26     -25.1094      1.00000
     27     -25.1043      1.00000
     28     -25.0689      1.00000
     29     -25.0569      1.00000
     30     -25.0530      1.00000
     31     -23.1870      1.00000
     32     -23.0629      1.00000
     33     -23.0246      1.00000
     34     -23.0240      1.00000
     35     -22.9950      1.00000
     36     -22.9177      1.00000
     37     -22.8981      1.00000
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     47     -19.6948      1.00000
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     49     -19.5692      1.00000
     50     -19.5679      1.00000
     51     -19.5632      1.00000
     52     -17.4067      1.00000
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     55     -17.2601      1.00000
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     87     -11.7460      1.00000
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    193      -5.2158      1.00000
    194      -5.1853      1.00000
    195      -5.1737      1.00000
    196      -5.1253      1.00000
    197      -5.0946      1.00000
    198      -5.0417      1.00000
    199      -5.0225      1.00000
    200      -4.9858      1.00000
    201      -4.9800      1.00000
    202      -4.9048      1.00000
    203      -4.8703      1.00000
    204      -4.8491      1.00000
    205      -4.7420      1.00000
    206      -4.7146      1.00000
    207      -4.6852      1.00000
    208      -4.6601      1.00000
    209      -4.6170      1.00000
    210      -4.6054      1.00000
    211      -4.5761      1.00000
    212      -4.5672      1.00000
    213      -4.5589      1.00000
    214      -4.5414      1.00000
    215      -4.5291      1.00000
    216      -4.1362      1.00000
    217      -3.5420      1.00000
    218      -3.4460      1.00000
    219      -3.3618      1.00000
    220      -3.2939      1.00000
    221      -3.2497      1.00000
    222      -3.1486      1.00000
    223      -3.1384      1.00000
    224      -2.9271      1.00000
    225      -2.9216      1.00000
    226      -2.9154      1.00000
    227      -2.7798      1.00000
    228      -2.7560      1.00000
    229      -2.6932      1.00000
    230      -2.6229      1.00000
    231      -2.6202      1.00000
    232      -2.3588      1.00000
    233      -2.0285      1.00000
    234      -1.9210      1.00000
    235      -1.8433      1.00000
    236      -1.4992      0.00000
    237      -0.9764      0.00000
    238      -0.8754      0.00000
    239      -0.8471      0.00000
    240      -0.7882      0.00000
    241      -0.7867      0.00000
    242      -0.7548      0.00000
    243      -0.6601      0.00000
    244      -0.5323      0.00000
    245      -0.5067      0.00000
    246      -0.5049      0.00000
    247      -0.3114      0.00000
    248      -0.2496      0.00000
    249      -0.2107      0.00000
    250      -0.0243      0.00000
    251      -0.0087      0.00000
    252       0.4945      0.00000
    253       0.5042      0.00000
    254       0.5632      0.00000
    255       0.6249      0.00000
    256       0.6288      0.00000
    257       0.6373      0.00000
    258       0.6399      0.00000
    259       0.8714      0.00000
    260       0.8921      0.00000
    261       0.9965      0.00000
    262       1.0343      0.00000
    263       1.0806      0.00000
    264       1.1704      0.00000
    265       1.3034      0.00000
    266       1.3456      0.00000
    267       1.6835      0.00000
    268       1.7486      0.00000
    269       1.7848      0.00000
    270       1.8896      0.00000
    271       1.9119      0.00000
    272       1.9861      0.00000
    273       2.1461      0.00000
    274       2.2551      0.00000
    275       2.2739      0.00000
    276       2.3136      0.00000
    277       2.5917      0.00000
    278       2.6067      0.00000
    279       2.6704      0.00000
    280       2.6883      0.00000
    281       2.7426      0.00000
    282       2.7484      0.00000
    283       2.8218      0.00000
    284       2.8533      0.00000
    285       2.8784      0.00000
    286       2.8902      0.00000
    287       2.9547      0.00000
    288       3.1083      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -44.1474      1.00000
      2     -44.1171      1.00000
      3     -44.0397      1.00000
      4     -44.0189      1.00000
      5     -44.0077      1.00000
      6     -43.9519      1.00000
      7     -43.9436      1.00000
      8     -43.9213      1.00000
      9     -43.7467      1.00000
     10     -43.5110      1.00000
     11     -43.5086      1.00000
     12     -43.4993      1.00000
     13     -43.4778      1.00000
     14     -43.4746      1.00000
     15     -43.4706      1.00000
     16     -43.1172      1.00000
     17     -43.0671      1.00000
     18     -43.0621      1.00000
     19     -25.4361      1.00000
     20     -25.2982      1.00000
     21     -25.2387      1.00000
     22     -25.2020      1.00000
     23     -25.1484      1.00000
     24     -25.1360      1.00000
     25     -25.1130      1.00000
     26     -25.0928      1.00000
     27     -25.0847      1.00000
     28     -25.0498      1.00000
     29     -25.0389      1.00000
     30     -25.0360      1.00000
     31     -23.1819      1.00000
     32     -23.0594      1.00000
     33     -23.0173      1.00000
     34     -23.0153      1.00000
     35     -22.9880      1.00000
     36     -22.9111      1.00000
     37     -22.8941      1.00000
     38     -22.8841      1.00000
     39     -22.8614      1.00000
     40     -22.8482      1.00000
     41     -22.8427      1.00000
     42     -22.8407      1.00000
     43     -21.0070      1.00000
     44     -20.7171      1.00000
     45     -20.3682      1.00000
     46     -19.7034      1.00000
     47     -19.6908      1.00000
     48     -19.6245      1.00000
     49     -19.5658      1.00000
     50     -19.5634      1.00000
     51     -19.5594      1.00000
     52     -17.4021      1.00000
     53     -17.3678      1.00000
     54     -17.3005      1.00000
     55     -17.2555      1.00000
     56     -17.2413      1.00000
     57     -17.2274      1.00000
     58     -16.7824      1.00000
     59     -16.7741      1.00000
     60     -16.7152      1.00000
     61     -16.6531      1.00000
     62     -16.6489      1.00000
     63     -16.6460      1.00000
     64     -14.7390      1.00000
     65     -14.6150      1.00000
     66     -14.5825      1.00000
     67     -14.5279      1.00000
     68     -14.4907      1.00000
     69     -14.4642      1.00000
     70     -13.2701      1.00000
     71     -13.2492      1.00000
     72     -13.1982      1.00000
     73     -13.1437      1.00000
     74     -13.1279      1.00000
     75     -13.1254      1.00000
     76     -12.8346      1.00000
     77     -12.4928      1.00000
     78     -12.4763      1.00000
     79     -12.4391      1.00000
     80     -12.3631      1.00000
     81     -12.3396      1.00000
     82     -11.9810      1.00000
     83     -11.8637      1.00000
     84     -11.8282      1.00000
     85     -11.7770      1.00000
     86     -11.7367      1.00000
     87     -11.7245      1.00000
     88     -11.1305      1.00000
     89     -11.0014      1.00000
     90     -10.9593      1.00000
     91     -10.9276      1.00000
     92     -10.8741      1.00000
     93     -10.8283      1.00000
     94     -10.7601      1.00000
     95     -10.7220      1.00000
     96     -10.5753      1.00000
     97     -10.4599      1.00000
     98     -10.4173      1.00000
     99     -10.3989      1.00000
    100     -10.3847      1.00000
    101     -10.2634      1.00000
    102     -10.1495      1.00000
    103     -10.1442      1.00000
    104     -10.0686      1.00000
    105     -10.0582      1.00000
    106     -10.0212      1.00000
    107      -9.9678      1.00000
    108      -9.9063      1.00000
    109      -9.8502      1.00000
    110      -9.7988      1.00000
    111      -9.7809      1.00000
    112      -9.5191      1.00000
    113      -9.3902      1.00000
    114      -9.2461      1.00000
    115      -9.2236      1.00000
    116      -9.2008      1.00000
    117      -9.0878      1.00000
    118      -9.0755      1.00000
    119      -9.0425      1.00000
    120      -9.0363      1.00000
    121      -9.0359      1.00000
    122      -9.0259      1.00000
    123      -9.0122      1.00000
    124      -8.9807      1.00000
    125      -8.9547      1.00000
    126      -8.9458      1.00000
    127      -8.9251      1.00000
    128      -8.9102      1.00000
    129      -8.8959      1.00000
    130      -8.8843      1.00000
    131      -8.8400      1.00000
    132      -8.8274      1.00000
    133      -8.8009      1.00000
    134      -8.7662      1.00000
    135      -8.7089      1.00000
    136      -8.4917      1.00000
    137      -8.4850      1.00000
    138      -8.4359      1.00000
    139      -8.3694      1.00000
    140      -8.3657      1.00000
    141      -8.3498      1.00000
    142      -8.0795      1.00000
    143      -7.9503      1.00000
    144      -7.8276      1.00000
    145      -7.7399      1.00000
    146      -7.6411      1.00000
    147      -7.5247      1.00000
    148      -7.5113      1.00000
    149      -7.4650      1.00000
    150      -7.3297      1.00000
    151      -7.2826      1.00000
    152      -7.2297      1.00000
    153      -7.1635      1.00000
    154      -7.1435      1.00000
    155      -7.1139      1.00000
    156      -7.0800      1.00000
    157      -7.0646      1.00000
    158      -7.0169      1.00000
    159      -6.4578      1.00000
    160      -6.4449      1.00000
    161      -6.4166      1.00000
    162      -6.4061      1.00000
    163      -6.3840      1.00000
    164      -6.3274      1.00000
    165      -6.3191      1.00000
    166      -6.3035      1.00000
    167      -6.2356      1.00000
    168      -6.2267      1.00000
    169      -6.2092      1.00000
    170      -6.1858      1.00000
    171      -6.1508      1.00000
    172      -6.0013      1.00000
    173      -5.9320      1.00000
    174      -5.9030      1.00000
    175      -5.7987      1.00000
    176      -5.7686      1.00000
    177      -5.7666      1.00000
    178      -5.7412      1.00000
    179      -5.7311      1.00000
    180      -5.7260      1.00000
    181      -5.7211      1.00000
    182      -5.6262      1.00000
    183      -5.6225      1.00000
    184      -5.5882      1.00000
    185      -5.5441      1.00000
    186      -5.4934      1.00000
    187      -5.3677      1.00000
    188      -5.3589      1.00000
    189      -5.3408      1.00000
    190      -5.2871      1.00000
    191      -5.2657      1.00000
    192      -5.2446      1.00000
    193      -5.1462      1.00000
    194      -5.1180      1.00000
    195      -5.0977      1.00000
    196      -5.0278      1.00000
    197      -4.9777      1.00000
    198      -4.9663      1.00000
    199      -4.9109      1.00000
    200      -4.8902      1.00000
    201      -4.8689      1.00000
    202      -4.8039      1.00000
    203      -4.7798      1.00000
    204      -4.7357      1.00000
    205      -4.6982      1.00000
    206      -4.6939      1.00000
    207      -4.6538      1.00000
    208      -4.6445      1.00000
    209      -4.5980      1.00000
    210      -4.5843      1.00000
    211      -4.5550      1.00000
    212      -4.5424      1.00000
    213      -4.5302      1.00000
    214      -4.4918      1.00000
    215      -4.3754      1.00000
    216      -3.6265      1.00000
    217      -1.7659      0.00000
    218      -1.1812      0.00000
    219      -1.0946      0.00000
    220      -0.9667      0.00000
    221      -0.8644      0.00000
    222      -0.7922      0.00000
    223      -0.7205      0.00000
    224      -0.6601      0.00000
    225      -0.5434      0.00000
    226      -0.3580      0.00000
    227      -0.2621      0.00000
    228      -0.2438      0.00000
    229      -0.0628      0.00000
    230      -0.0408      0.00000
    231      -0.0130      0.00000
    232       0.1977      0.00000
    233       0.1993      0.00000
    234       0.2090      0.00000
    235       0.2262      0.00000
    236       0.3178      0.00000
    237       0.3535      0.00000
    238       0.3770      0.00000
    239       0.4133      0.00000
    240       0.4807      0.00000
    241       0.5142      0.00000
    242       0.5295      0.00000
    243       0.5892      0.00000
    244       0.5916      0.00000
    245       0.6537      0.00000
    246       0.6770      0.00000
    247       0.6975      0.00000
    248       0.8481      0.00000
    249       0.9626      0.00000
    250       0.9860      0.00000
    251       1.0080      0.00000
    252       1.0687      0.00000
    253       1.1361      0.00000
    254       1.1600      0.00000
    255       1.3257      0.00000
    256       1.3597      0.00000
    257       1.4022      0.00000
    258       1.4088      0.00000
    259       1.4137      0.00000
    260       1.4208      0.00000
    261       1.4898      0.00000
    262       1.5065      0.00000
    263       1.5945      0.00000
    264       1.8666      0.00000
    265       1.9571      0.00000
    266       1.9787      0.00000
    267       2.0165      0.00000
    268       2.0313      0.00000
    269       2.1236      0.00000
    270       2.1920      0.00000
    271       2.2383      0.00000
    272       2.2581      0.00000
    273       2.2945      0.00000
    274       2.3321      0.00000
    275       2.3652      0.00000
    276       2.4524      0.00000
    277       2.5502      0.00000
    278       2.6269      0.00000
    279       2.6885      0.00000
    280       2.7359      0.00000
    281       2.7631      0.00000
    282       2.8082      0.00000
    283       2.8692      0.00000
    284       2.9256      0.00000
    285       2.9979      0.00000
    286       3.0809      0.00000
    287       3.2020      0.00000
    288       3.2534      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -44.1474      1.00000
      2     -44.1171      1.00000
      3     -44.0397      1.00000
      4     -44.0189      1.00000
      5     -44.0077      1.00000
      6     -43.9519      1.00000
      7     -43.9436      1.00000
      8     -43.9213      1.00000
      9     -43.7467      1.00000
     10     -43.5110      1.00000
     11     -43.5086      1.00000
     12     -43.4993      1.00000
     13     -43.4778      1.00000
     14     -43.4746      1.00000
     15     -43.4706      1.00000
     16     -43.1172      1.00000
     17     -43.0671      1.00000
     18     -43.0621      1.00000
     19     -25.4361      1.00000
     20     -25.2982      1.00000
     21     -25.2387      1.00000
     22     -25.2020      1.00000
     23     -25.1484      1.00000
     24     -25.1359      1.00000
     25     -25.1131      1.00000
     26     -25.0928      1.00000
     27     -25.0847      1.00000
     28     -25.0498      1.00000
     29     -25.0389      1.00000
     30     -25.0360      1.00000
     31     -23.1819      1.00000
     32     -23.0594      1.00000
     33     -23.0173      1.00000
     34     -23.0153      1.00000
     35     -22.9880      1.00000
     36     -22.9110      1.00000
     37     -22.8940      1.00000
     38     -22.8841      1.00000
     39     -22.8614      1.00000
     40     -22.8482      1.00000
     41     -22.8427      1.00000
     42     -22.8407      1.00000
     43     -21.0070      1.00000
     44     -20.7171      1.00000
     45     -20.3681      1.00000
     46     -19.7034      1.00000
     47     -19.6908      1.00000
     48     -19.6245      1.00000
     49     -19.5653      1.00000
     50     -19.5639      1.00000
     51     -19.5595      1.00000
     52     -17.4013      1.00000
     53     -17.3677      1.00000
     54     -17.2994      1.00000
     55     -17.2559      1.00000
     56     -17.2428      1.00000
     57     -17.2276      1.00000
     58     -16.7824      1.00000
     59     -16.7741      1.00000
     60     -16.7152      1.00000
     61     -16.6531      1.00000
     62     -16.6487      1.00000
     63     -16.6463      1.00000
     64     -14.7229      1.00000
     65     -14.6142      1.00000
     66     -14.5732      1.00000
     67     -14.5566      1.00000
     68     -14.4910      1.00000
     69     -14.4655      1.00000
     70     -13.2712      1.00000
     71     -13.2492      1.00000
     72     -13.1972      1.00000
     73     -13.1458      1.00000
     74     -13.1322      1.00000
     75     -13.1258      1.00000
     76     -12.7606      1.00000
     77     -12.5456      1.00000
     78     -12.4855      1.00000
     79     -12.4642      1.00000
     80     -12.3638      1.00000
     81     -12.3403      1.00000
     82     -11.9407      1.00000
     83     -11.8635      1.00000
     84     -11.8264      1.00000
     85     -11.7929      1.00000
     86     -11.7405      1.00000
     87     -11.7245      1.00000
     88     -11.1064      1.00000
     89     -11.0925      1.00000
     90     -10.9808      1.00000
     91     -10.9302      1.00000
     92     -10.7781      1.00000
     93     -10.7499      1.00000
     94     -10.7224      1.00000
     95     -10.6972      1.00000
     96     -10.5715      1.00000
     97     -10.5507      1.00000
     98     -10.5227      1.00000
     99     -10.4492      1.00000
    100     -10.4121      1.00000
    101     -10.1554      1.00000
    102     -10.1234      1.00000
    103     -10.0938      1.00000
    104     -10.0749      1.00000
    105     -10.0614      1.00000
    106      -9.9934      1.00000
    107      -9.9756      1.00000
    108      -9.9316      1.00000
    109      -9.8716      1.00000
    110      -9.8106      1.00000
    111      -9.8067      1.00000
    112      -9.5183      1.00000
    113      -9.3974      1.00000
    114      -9.2367      1.00000
    115      -9.2022      1.00000
    116      -9.1516      1.00000
    117      -9.1189      1.00000
    118      -9.1139      1.00000
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    120      -9.0339      1.00000
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    122      -9.0061      1.00000
    123      -8.9913      1.00000
    124      -8.9689      1.00000
    125      -8.9449      1.00000
    126      -8.9179      1.00000
    127      -8.9142      1.00000
    128      -8.9076      1.00000
    129      -8.8910      1.00000
    130      -8.8796      1.00000
    131      -8.8736      1.00000
    132      -8.8455      1.00000
    133      -8.8050      1.00000
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    142      -8.0759      1.00000
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    150      -7.3067      1.00000
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    182      -5.6257      1.00000
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    186      -5.4959      1.00000
    187      -5.3663      1.00000
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    190      -5.2912      1.00000
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    199      -4.8934      1.00000
    200      -4.8662      1.00000
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    288       3.3051      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
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      2     -44.1171      1.00000
      3     -44.0397      1.00000
      4     -44.0189      1.00000
      5     -44.0077      1.00000
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     11     -43.5086      1.00000
     12     -43.4993      1.00000
     13     -43.4778      1.00000
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     15     -43.4706      1.00000
     16     -43.1172      1.00000
     17     -43.0671      1.00000
     18     -43.0621      1.00000
     19     -25.4361      1.00000
     20     -25.2982      1.00000
     21     -25.2387      1.00000
     22     -25.2019      1.00000
     23     -25.1484      1.00000
     24     -25.1360      1.00000
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     26     -25.0928      1.00000
     27     -25.0847      1.00000
     28     -25.0498      1.00000
     29     -25.0389      1.00000
     30     -25.0360      1.00000
     31     -23.1819      1.00000
     32     -23.0594      1.00000
     33     -23.0173      1.00000
     34     -23.0153      1.00000
     35     -22.9880      1.00000
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     38     -22.8841      1.00000
     39     -22.8614      1.00000
     40     -22.8482      1.00000
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     43     -21.0070      1.00000
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     48     -19.6245      1.00000
     49     -19.5659      1.00000
     50     -19.5634      1.00000
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     52     -17.4003      1.00000
     53     -17.3676      1.00000
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     57     -17.2275      1.00000
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     59     -16.7741      1.00000
     60     -16.7152      1.00000
     61     -16.6532      1.00000
     62     -16.6489      1.00000
     63     -16.6460      1.00000
     64     -14.7082      1.00000
     65     -14.6174      1.00000
     66     -14.6135      1.00000
     67     -14.5292      1.00000
     68     -14.4910      1.00000
     69     -14.4644      1.00000
     70     -13.2707      1.00000
     71     -13.2492      1.00000
     72     -13.2010      1.00000
     73     -13.1471      1.00000
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     75     -13.1256      1.00000
     76     -12.6907      1.00000
     77     -12.6539      1.00000
     78     -12.4831      1.00000
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     84     -11.8490      1.00000
     85     -11.7833      1.00000
     86     -11.7386      1.00000
     87     -11.7245      1.00000
     88     -11.1210      1.00000
     89     -11.0726      1.00000
     90     -10.9805      1.00000
     91     -10.9064      1.00000
     92     -10.8286      1.00000
     93     -10.7349      1.00000
     94     -10.7112      1.00000
     95     -10.7000      1.00000
     96     -10.5735      1.00000
     97     -10.5534      1.00000
     98     -10.5263      1.00000
     99     -10.4606      1.00000
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 k-point     4 :       0.5000    0.5000    0.0000
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      2     -44.1171      1.00000
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     10     -43.5110      1.00000
     11     -43.5086      1.00000
     12     -43.4993      1.00000
     13     -43.4778      1.00000
     14     -43.4746      1.00000
     15     -43.4706      1.00000
     16     -43.1172      1.00000
     17     -43.0671      1.00000
     18     -43.0621      1.00000
     19     -25.4361      1.00000
     20     -25.2982      1.00000
     21     -25.2387      1.00000
     22     -25.2020      1.00000
     23     -25.1484      1.00000
     24     -25.1359      1.00000
     25     -25.1131      1.00000
     26     -25.0928      1.00000
     27     -25.0847      1.00000
     28     -25.0498      1.00000
     29     -25.0389      1.00000
     30     -25.0360      1.00000
     31     -23.1819      1.00000
     32     -23.0594      1.00000
     33     -23.0173      1.00000
     34     -23.0152      1.00000
     35     -22.9880      1.00000
     36     -22.9110      1.00000
     37     -22.8940      1.00000
     38     -22.8841      1.00000
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     43     -21.0070      1.00000
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     47     -19.6907      1.00000
     48     -19.6245      1.00000
     49     -19.5653      1.00000
     50     -19.5639      1.00000
     51     -19.5594      1.00000
     52     -17.4010      1.00000
     53     -17.3677      1.00000
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     69     -14.4652      1.00000
     70     -13.2707      1.00000
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     88     -11.1038      1.00000
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    213      -4.5244      1.00000
    214      -4.5118      1.00000
    215      -4.3758      1.00000
    216      -3.6272      1.00000
    217      -1.6550      0.00000
    218      -1.4001      0.00000
    219      -1.1496      0.00000
    220      -0.9323      0.00000
    221      -0.8034      0.00000
    222      -0.7526      0.00000
    223      -0.6830      0.00000
    224      -0.5896      0.00000
    225      -0.5181      0.00000
    226      -0.3620      0.00000
    227      -0.3186      0.00000
    228      -0.2473      0.00000
    229      -0.0969      0.00000
    230      -0.0584      0.00000
    231      -0.0261      0.00000
    232       0.1955      0.00000
    233       0.1992      0.00000
    234       0.2045      0.00000
    235       0.2380      0.00000
    236       0.2832      0.00000
    237       0.4009      0.00000
    238       0.4082      0.00000
    239       0.4390      0.00000
    240       0.4805      0.00000
    241       0.5189      0.00000
    242       0.5270      0.00000
    243       0.5793      0.00000
    244       0.5872      0.00000
    245       0.6499      0.00000
    246       0.6531      0.00000
    247       0.6730      0.00000
    248       0.8815      0.00000
    249       0.9716      0.00000
    250       0.9746      0.00000
    251       1.0076      0.00000
    252       1.0879      0.00000
    253       1.1124      0.00000
    254       1.2946      0.00000
    255       1.3424      0.00000
    256       1.3618      0.00000
    257       1.4039      0.00000
    258       1.4192      0.00000
    259       1.4557      0.00000
    260       1.4734      0.00000
    261       1.4744      0.00000
    262       1.5139      0.00000
    263       1.5399      0.00000
    264       1.6963      0.00000
    265       1.7802      0.00000
    266       1.8315      0.00000
    267       1.8644      0.00000
    268       1.9672      0.00000
    269       2.0161      0.00000
    270       2.1023      0.00000
    271       2.1290      0.00000
    272       2.2057      0.00000
    273       2.2947      0.00000
    274       2.3434      0.00000
    275       2.4197      0.00000
    276       2.6061      0.00000
    277       2.6484      0.00000
    278       2.7128      0.00000
    279       2.8231      0.00000
    280       2.8453      0.00000
    281       2.8796      0.00000
    282       2.9094      0.00000
    283       2.9411      0.00000
    284       2.9949      0.00000
    285       3.0153      0.00000
    286       3.0397      0.00000
    287       3.1085      0.00000
    288       3.2835      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
-42.352   0.010  -0.009  11.808  -0.005   0.004  -0.005   0.003
  0.010 -42.305   0.001  -0.005  11.787  -0.001   0.001   0.005
 -0.009   0.001 -42.333   0.004  -0.001  11.798  -0.010   0.001
 11.808  -0.005   0.004   3.740   0.002  -0.004  -0.004  -0.001
 -0.005  11.787  -0.001   0.002   3.746   0.000  -0.000   0.001
  0.004  -0.001  11.798  -0.004   0.000   3.747   0.008  -0.000
 -0.005   0.001  -0.010  -0.004  -0.000   0.008  -8.112   0.001
  0.003   0.005   0.001  -0.001   0.001  -0.000   0.001  -8.025
  0.005   0.004  -0.002  -0.003  -0.001   0.005   0.089   0.002
  0.001  -0.013   0.001  -0.000  -0.001   0.000   0.007   0.105
 -0.008  -0.001  -0.005   0.002   0.000  -0.005  -0.069  -0.006
 -0.005   0.001  -0.010  -0.004  -0.000   0.007  -8.566   0.001
  0.003   0.006   0.001  -0.001   0.000  -0.000   0.001  -8.479
  0.005   0.004  -0.002  -0.003  -0.001   0.004   0.088   0.002
  0.001  -0.013   0.001  -0.000  -0.001   0.000   0.007   0.106
 -0.008  -0.001  -0.005   0.002   0.000  -0.004  -0.069  -0.006
 -0.002  -0.001   0.005  -0.005   0.000   0.009   0.001  -0.002
 -0.004  -0.002   0.010  -0.010   0.000   0.020   0.004  -0.004
 pseudopotential strength for first ion, spin component:           2
-40.633   0.014  -0.048  10.876  -0.007   0.025  -0.001   0.004
  0.014 -40.581   0.007  -0.007  10.852  -0.004  -0.001   0.000
 -0.048   0.007 -40.551   0.025  -0.004  10.833  -0.006  -0.001
 10.876  -0.007   0.025   4.108   0.002  -0.010  -0.004  -0.002
 -0.007  10.852  -0.004   0.002   4.116   0.001   0.000   0.003
  0.025  -0.004  10.833  -0.010   0.001   4.124   0.003   0.000
 -0.001  -0.001  -0.006  -0.004   0.000   0.003  -6.570   0.002
  0.004   0.000  -0.001  -0.002   0.003   0.000   0.002  -6.690
  0.006   0.004   0.000  -0.003  -0.001   0.002  -0.136   0.007
 -0.001  -0.008   0.005   0.000  -0.003  -0.002   0.006  -0.216
  0.004   0.000  -0.006  -0.006  -0.000  -0.002   0.121  -0.007
 -0.001  -0.001  -0.006  -0.004   0.000   0.003  -7.025   0.002
  0.004   0.001  -0.001  -0.002   0.003   0.000   0.002  -7.146
  0.006   0.004   0.000  -0.003  -0.001   0.002  -0.137   0.007
 -0.001  -0.008   0.005   0.000  -0.003  -0.002   0.006  -0.216
  0.004   0.000  -0.006  -0.006  -0.000  -0.002   0.121  -0.007
  0.000  -0.002   0.005  -0.005   0.000   0.009   0.012  -0.003
  0.000  -0.004   0.010  -0.011   0.001   0.020   0.026  -0.007
 total augmentation occupancy for first ion, spin component:           1
  1.989  -0.000  -0.001  -0.047  -0.000  -0.004  -0.002  -0.000   0.003   0.001  -0.010   0.007   0.000   0.000  -0.001   0.007
 -0.000   1.988   0.000  -0.000  -0.049   0.000   0.001   0.009   0.001  -0.010  -0.001  -0.001  -0.009  -0.001   0.011   0.001
 -0.001   0.000   1.990  -0.004   0.000  -0.042  -0.006   0.001  -0.003  -0.002  -0.003  -0.002  -0.001  -0.003   0.001   0.008
 -0.047  -0.000  -0.004   0.164   0.003   0.027   0.127  -0.005   0.144   0.027  -0.253  -0.175   0.003  -0.170  -0.028   0.266
 -0.000  -0.049   0.000   0.003   0.177  -0.004   0.020   0.079   0.019  -0.100  -0.022  -0.021  -0.083  -0.021   0.087   0.023
 -0.004   0.000  -0.042   0.027  -0.004   0.128  -0.381   0.028  -0.250  -0.058   0.181   0.448  -0.028   0.290   0.058  -0.221
 -0.002   0.001  -0.006   0.127   0.020  -0.381   4.926  -0.236   0.014   0.380  -0.098  -4.487   0.236  -0.894  -0.370   0.818
 -0.000   0.009   0.001  -0.005   0.079   0.028  -0.236   5.810  -0.060  -0.340  -0.009   0.235  -6.179   0.082  -0.955   0.002
  0.003   0.001  -0.003   0.144   0.019  -0.250   0.014  -0.060   5.461   0.063  -0.086  -0.883   0.083  -4.234  -0.079   0.604
  0.001  -0.010  -0.002   0.027  -0.100  -0.058   0.380  -0.340   0.063   6.093  -0.050  -0.370  -0.949  -0.080  -4.816   0.113
 -0.010  -0.001  -0.003  -0.253  -0.022   0.181  -0.098  -0.009  -0.086  -0.050   5.435   0.816   0.001   0.609   0.112  -4.102
  0.007  -0.001  -0.002  -0.175  -0.021   0.448  -4.487   0.235  -0.883  -0.370   0.816   4.858  -0.239   1.548   0.370  -1.371
  0.000  -0.009  -0.001   0.003  -0.083  -0.028   0.236  -6.179   0.083  -0.949   0.001  -0.239   7.155  -0.099   1.907   0.005
  0.000  -0.001  -0.003  -0.170  -0.021   0.290  -0.894   0.082  -4.234  -0.080   0.609   1.548  -0.099   4.018   0.094  -1.002
 -0.001   0.011   0.001  -0.028   0.087   0.058  -0.370  -0.955  -0.079  -4.816   0.112   0.370   1.907   0.094   4.571  -0.160
  0.007   0.001   0.008   0.266   0.023  -0.221   0.818   0.002   0.604   0.113  -4.102  -1.371   0.005  -1.002  -0.160   3.815
  0.031   0.007  -0.082   0.054   0.001  -0.120  -0.303  -0.046   0.063   0.021   0.281   0.295   0.087   0.072  -0.053  -0.245
 -0.017  -0.004   0.044  -0.002  -0.000   0.005   0.040  -0.006  -0.102   0.042  -0.034  -0.044  -0.012   0.028  -0.024   0.029
 total augmentation occupancy for first ion, spin component:           2
 -0.001  -0.000  -0.000  -0.005  -0.000  -0.000   0.002   0.001   0.002  -0.001   0.004  -0.002  -0.001  -0.002   0.001  -0.003
 -0.000  -0.002   0.000  -0.000  -0.005   0.000  -0.001  -0.001   0.000   0.000   0.000   0.001   0.001  -0.000  -0.000  -0.000
 -0.000   0.000  -0.001  -0.000   0.000  -0.005  -0.000  -0.001  -0.000   0.002  -0.001   0.001   0.001   0.001  -0.002  -0.000
 -0.005  -0.000  -0.000   0.011   0.000   0.003  -0.029  -0.005  -0.004   0.008  -0.033   0.022   0.003   0.007  -0.005   0.013
 -0.000  -0.005   0.000   0.000   0.012  -0.000   0.003   0.001   0.002  -0.015  -0.002  -0.001   0.001  -0.001   0.008   0.001
 -0.000   0.000  -0.005   0.003  -0.000   0.007   0.010   0.009   0.003  -0.016  -0.008  -0.017  -0.005  -0.009   0.010   0.010
  0.002  -0.001  -0.000  -0.029   0.003   0.010   1.640  -0.094  -1.565   0.176   1.144  -0.522   0.073   0.944  -0.134  -0.669
  0.001  -0.001  -0.001  -0.005   0.001   0.009  -0.094   0.544   0.030  -2.409  -0.013   0.070   0.068  -0.018   1.457   0.009
  0.002   0.000  -0.000  -0.004   0.002   0.003  -1.565   0.030   3.148  -0.020   0.938   0.957  -0.016  -1.443   0.013  -0.580
 -0.001   0.000   0.002   0.008  -0.015  -0.016   0.176  -2.409  -0.020   3.564   0.097  -0.131   1.462   0.014  -1.759  -0.059
  0.004   0.000  -0.001  -0.033  -0.002  -0.008   1.144  -0.013   0.938   0.097   3.227  -0.673   0.006  -0.576  -0.057  -1.447
 -0.002   0.001   0.001   0.022  -0.001  -0.017  -0.522   0.070   0.957  -0.131  -0.673   0.004  -0.048  -0.625   0.089   0.441
 -0.001   0.001   0.001   0.003   0.001  -0.005   0.073   0.068  -0.016   1.462   0.006  -0.048  -0.347   0.011  -0.938  -0.005
 -0.002  -0.000   0.001   0.007  -0.001  -0.009   0.944  -0.018  -1.443   0.014  -0.576  -0.625   0.011   0.614  -0.009   0.382
  0.001  -0.000  -0.002  -0.005   0.008   0.010  -0.134   1.457   0.013  -1.759  -0.057   0.089  -0.938  -0.009   0.830   0.038
 -0.003  -0.000  -0.000   0.013   0.001   0.010  -0.669   0.009  -0.580  -0.059  -1.447   0.441  -0.005   0.382   0.038   0.593
  0.005  -0.001  -0.004  -0.009  -0.001   0.011  -0.199   0.053   0.199  -0.068   0.199   0.179  -0.034  -0.056   0.041  -0.149
 -0.002   0.000   0.002   0.004  -0.000  -0.005   0.051  -0.028  -0.111   0.041  -0.045  -0.061   0.016   0.036  -0.021   0.044


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.287   6.314   4.096  10.697
  2        0.299   6.352   4.030  10.681
  3        0.290   6.316   4.098  10.703
  4        0.274   6.294   4.100  10.668
  5        0.273   6.294   4.099  10.665
  6        0.273   6.294   4.099  10.665
  7        0.642   0.047   0.000   0.689
  8        0.640   0.047   0.000   0.688
  9        0.642   0.047   0.000   0.690
 10        0.642   0.047   0.000   0.689
 11        0.642   0.047   0.000   0.689
 12        0.642   0.047   0.000   0.689
 13        0.642   0.047   0.000   0.689
 14        0.642   0.047   0.000   0.689
 15        0.642   0.047   0.000   0.689
 16        0.638   0.048   0.000   0.686
 17        0.642   0.047   0.000   0.689
 18        0.642   0.047   0.000   0.689
 19        0.642   0.047   0.000   0.689
 20        0.642   0.047   0.000   0.689
 21        0.642   0.047   0.000   0.689
 22        0.642   0.047   0.000   0.689
 23        0.638   0.048   0.000   0.686
 24        0.642   0.047   0.000   0.690
 25        0.642   0.047   0.000   0.689
 26        0.642   0.047   0.000   0.690
 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        0.627   0.119   0.000   0.746
 32        0.871   1.771   0.000   2.642
 33        0.872   1.770   0.000   2.642
 34        0.871   1.770   0.000   2.642
 35        0.872   1.770   0.000   2.642
 36        0.871   1.770   0.000   2.641
 37        0.872   1.771   0.000   2.643
 38        0.872   1.770   0.000   2.642
 39        0.872   1.771   0.000   2.643
 40        0.871   1.770   0.000   2.641
 41        0.873   1.770   0.000   2.643
 42        0.872   1.770   0.000   2.642
 43        0.871   1.770   0.000   2.641
 44        0.871   1.770   0.000   2.642
 45        0.871   1.770   0.000   2.641
 46        0.872   1.771   0.000   2.643
 47        0.871   1.770   0.000   2.641
 48        0.872   1.769   0.000   2.641
 49        0.871   1.770   0.000   2.641
 50        0.872   1.770   0.000   2.642
 51        0.872   1.770   0.000   2.642
 52        0.871   1.770   0.000   2.641
 53        0.871   1.770   0.000   2.641
 54        0.872   1.771   0.000   2.643
 55        0.871   1.770   0.000   2.641
 56        0.862   1.700   0.000   2.562
 57        0.867   1.774   0.000   2.641
 58        0.862   1.700   0.000   2.562
 59        0.868   1.773   0.000   2.641
 60        0.862   1.697   0.000   2.559
 61        0.867   1.775   0.000   2.642
 62        0.861   1.696   0.000   2.558
 63        0.867   1.774   0.000   2.641
 64        0.861   1.696   0.000   2.557
 65        0.867   1.773   0.000   2.640
 66        0.861   1.697   0.000   2.558
 67        0.868   1.773   0.000   2.641
 68        0.861   1.697   0.000   2.558
 69        0.867   1.774   0.000   2.641
 70        0.861   1.697   0.000   2.558
 71        0.868   1.773   0.000   2.641
 72        0.861   1.696   0.000   2.557
 73        0.867   1.774   0.000   2.641
 74        0.863   1.702   0.000   2.565
 75        0.868   1.775   0.000   2.643
 76        0.862   1.697   0.000   2.560
 77        0.866   1.776   0.000   2.642
 78        0.863   1.701   0.000   2.564
 79        0.867   1.774   0.000   2.641
 80        1.570   3.581   0.000   5.151
 81        1.574   3.579   0.000   5.153
 82        1.570   3.581   0.000   5.151
 83        1.569   3.582   0.000   5.151
 84        1.569   3.582   0.000   5.151
 85        1.569   3.582   0.000   5.151
 86        1.569   3.582   0.000   5.151
 87        1.569   3.582   0.000   5.151
 88        1.569   3.581   0.000   5.151
 89        1.574   3.583   0.000   5.157
 90        1.570   3.582   0.000   5.152
 91        1.570   3.580   0.000   5.150
 92        1.569   3.582   0.000   5.152
 93        1.569   3.582   0.000   5.152
 94        1.569   3.582   0.000   5.152
 95        1.570   3.580   0.000   5.150
 96        1.574   3.583   0.000   5.156
 97        1.571   3.582   0.000   5.153
 98        1.572   3.583   0.000   5.155
 99        1.570   3.581   0.000   5.152
100        1.569   3.579   0.000   5.149
101        1.569   3.583   0.000   5.152
102        1.570   3.582   0.000   5.152
103        1.569   3.582   0.000   5.151
104        1.568   3.471   0.000   5.039
105        1.580   3.459   0.000   5.039
106        1.571   3.507   0.000   5.077
------------------------------------------------
tot      101.792 219.658  24.520 345.969
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.023   0.020   2.823   2.866
  2        0.019   0.021   2.574   2.614
  3        0.022   0.019   2.805   2.847
  4        0.031   0.025   3.006   3.062
  5        0.031   0.025   3.003   3.058
  6        0.031   0.025   3.007   3.063
  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        0.008   0.001   0.000   0.008
 32       -0.000   0.002   0.000   0.002
 33        0.000   0.002   0.000   0.002
 34        0.000   0.002   0.000   0.002
 35        0.000   0.003   0.000   0.003
 36        0.000   0.003   0.000   0.003
 37        0.000   0.003   0.000   0.003
 38        0.000   0.003   0.000   0.003
 39        0.000   0.003   0.000   0.003
 40        0.000   0.003   0.000   0.003
 41        0.000   0.002   0.000   0.002
 42        0.000   0.002   0.000   0.002
 43        0.000   0.002   0.000   0.002
 44        0.000   0.003   0.000   0.003
 45        0.000   0.003   0.000   0.003
 46        0.000   0.003   0.000   0.003
 47       -0.000   0.002   0.000   0.002
 48        0.000   0.002   0.000   0.002
 49        0.000   0.002   0.000   0.002
 50        0.000   0.002   0.000   0.002
 51        0.000   0.002   0.000   0.002
 52       -0.000   0.001   0.000   0.001
 53        0.000   0.003   0.000   0.003
 54        0.000   0.003   0.000   0.003
 55        0.000   0.003   0.000   0.003
 56        0.003   0.020   0.000   0.023
 57       -0.001  -0.001   0.000  -0.001
 58        0.003   0.019   0.000   0.022
 59       -0.001  -0.000   0.000  -0.001
 60        0.004   0.024   0.000   0.028
 61       -0.001  -0.001   0.000  -0.001
 62        0.004   0.027   0.000   0.031
 63       -0.001  -0.002   0.000  -0.003
 64        0.004   0.026   0.000   0.031
 65       -0.001  -0.002   0.000  -0.003
 66        0.004   0.027   0.000   0.031
 67       -0.001  -0.002   0.000  -0.002
 68        0.004   0.027   0.000   0.031
 69       -0.001  -0.002   0.000  -0.003
 70        0.004   0.027   0.000   0.031
 71       -0.001  -0.002   0.000  -0.003
 72        0.004   0.027   0.000   0.031
 73       -0.001  -0.003   0.000  -0.003
 74        0.003   0.022   0.000   0.025
 75       -0.001  -0.001   0.000  -0.001
 76        0.005   0.026   0.000   0.031
 77       -0.001  -0.001   0.000  -0.002
 78        0.004   0.023   0.000   0.027
 79       -0.001  -0.001   0.000  -0.002
 80        0.000  -0.008   0.000  -0.008
 81       -0.001  -0.004   0.000  -0.005
 82        0.001  -0.009   0.000  -0.009
 83       -0.000  -0.011   0.000  -0.011
 84       -0.000  -0.011   0.000  -0.011
 85       -0.000  -0.010   0.000  -0.010
 86       -0.000  -0.011   0.000  -0.011
 87       -0.000  -0.010   0.000  -0.010
 88       -0.000  -0.011   0.000  -0.011
 89       -0.001  -0.005   0.000  -0.006
 90        0.000  -0.012   0.000  -0.012
 91        0.001  -0.011   0.000  -0.010
 92       -0.000  -0.011   0.000  -0.011
 93       -0.000  -0.011   0.000  -0.011
 94       -0.000  -0.010   0.000  -0.010
 95        0.001  -0.011   0.000  -0.011
 96       -0.001  -0.004   0.000  -0.005
 97        0.000  -0.012   0.000  -0.012
 98       -0.001  -0.005   0.000  -0.006
 99        0.001  -0.009   0.000  -0.009
100        0.001  -0.008   0.000  -0.008
101       -0.000  -0.010   0.000  -0.010
102       -0.000  -0.010   0.000  -0.010
103       -0.000  -0.011   0.000  -0.011
104       -0.000  -0.019   0.000  -0.020
105        0.015  -0.046   0.000  -0.031
106        0.002   0.036   0.000   0.038
------------------------------------------------
tot        0.216   0.217  17.218  17.652
 
    FORLOC:  cpu time    0.1010: real time    0.1010
    FORNL :  cpu time   23.6615: real time   23.7494
    STRESS:  cpu time   28.2458: real time   28.2695
    FORCOR:  cpu time    0.6068: real time    0.6093
    OFIELD:  cpu time    0.0020: real time    0.0020

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -6.25346

 E6    (eV) :    -4.2733
 E8    (eV) :    -1.9802
 % E8        : 31.67
    FORVDW:  cpu time    0.5426: real time    0.5561

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   323.40597   323.40597   323.40597
  Ewald    3130.65367  2709.34425 16848.03052   471.71371   -51.20131   -18.41868
  Hartree 11798.01802 11429.79802 24781.25787   390.32648    -4.21820    -8.77062
  E(xc)   -2004.54926 -2004.77051 -2004.62598     0.26290    -0.20233    -0.00507
  Local  -20471.90585-19672.34134-47319.07266  -863.17079    41.90659    25.32292
  n-local -1086.74782 -1089.15836 -1080.91475     2.41658    -0.13092    -0.67621
  augment   710.43677   709.18083   716.92289     0.37250     1.24940     0.54370
  Kinetic  7604.00501  7598.03318  7739.96295    -2.08096    12.77143     2.03712
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.59165    -3.57933    -4.63462    -0.00835     0.00007    -0.00154
  -------------------------------------------------------------------------------------
  Total      -0.27513    -0.08728     0.33218    -0.16793     0.17473     0.03161
  in kB      -0.14403    -0.04569     0.17390    -0.08791     0.09147     0.01655
  external pressure =       -0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3060.48
      direct lattice vectors                 reciprocal lattice vectors
     7.230551978-12.387342000  0.017061000     0.070032466 -0.039849211  0.000047655
    -7.065351444-12.416890857  0.014230000    -0.069865828 -0.040780950  0.000054411
    -0.000687955 -0.021851799-17.261389603     0.000011623 -0.000073006 -0.057932671

  length of vectors
    14.343200996 14.286307153 17.261403448     0.080576101  0.080896988  0.057932719


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.839E+03 0.448E+03 0.851E+01   0.832E+03 -.444E+03 -.829E+01   0.705E+01 -.322E+01 -.223E+00
   0.598E+03 0.343E+03 0.258E+02   -.602E+03 -.345E+03 -.256E+02   0.364E+01 0.202E+01 -.140E+00
   -.219E+02 -.953E+03 0.158E+02   0.212E+02 0.945E+03 -.154E+02   0.772E+00 0.792E+01 -.403E+00
   0.826E+03 -.468E+03 -.169E+01   -.821E+03 0.465E+03 0.171E+01   -.582E+01 0.322E+01 -.161E-01
   -.825E+03 -.478E+03 0.364E+01   0.819E+03 0.474E+03 -.359E+01   0.580E+01 0.338E+01 -.473E-01
   -.362E+00 0.951E+03 -.138E+01   0.443E+00 -.944E+03 0.136E+01   -.784E-01 -.666E+01 0.131E-01
   -.952E+02 0.877E+01 0.540E+01   0.100E+03 -.711E+01 -.802E+01   -.501E+01 -.167E+01 0.262E+01
   0.563E+02 0.731E+02 -.208E+00   -.573E+02 -.782E+02 -.249E+01   0.102E+01 0.516E+01 0.271E+01
   0.398E+02 -.852E+02 0.543E+01   -.438E+02 0.888E+02 -.802E+01   0.398E+01 -.352E+01 0.258E+01
   0.937E+02 -.711E+01 0.776E+01   -.987E+02 0.543E+01 -.103E+02   0.505E+01 0.168E+01 0.254E+01
   -.539E+02 -.776E+02 0.700E+01   0.549E+02 0.828E+02 -.963E+01   -.100E+01 -.517E+01 0.263E+01
   -.398E+02 0.851E+02 0.691E+01   0.438E+02 -.886E+02 -.952E+01   -.398E+01 0.351E+01 0.260E+01
   -.943E+02 -.837E+01 -.668E+01   0.993E+02 0.669E+01 0.928E+01   -.502E+01 0.169E+01 -.260E+01
   0.547E+02 -.764E+02 -.727E+01   -.558E+02 0.816E+02 0.989E+01   0.110E+01 -.519E+01 -.261E+01
   0.405E+02 0.846E+02 -.791E+01   -.445E+02 -.882E+02 0.105E+02   0.397E+01 0.353E+01 -.254E+01
   0.914E+02 0.126E+02 0.507E+00   -.964E+02 -.109E+02 0.219E+01   0.500E+01 -.171E+01 -.272E+01
   -.549E+02 0.763E+02 -.573E+01   0.560E+02 -.815E+02 0.833E+01   -.112E+01 0.519E+01 -.259E+01
   -.397E+02 -.867E+02 -.536E+01   0.436E+02 0.903E+02 0.792E+01   -.393E+01 -.355E+01 -.256E+01
   0.936E+02 -.742E+01 -.879E+01   -.986E+02 0.576E+01 0.114E+02   0.501E+01 0.167E+01 -.262E+01
   -.536E+02 -.778E+02 -.691E+01   0.546E+02 0.830E+02 0.952E+01   -.977E+00 -.519E+01 -.262E+01
   -.398E+02 0.851E+02 -.709E+01   0.437E+02 -.887E+02 0.970E+01   -.398E+01 0.351E+01 -.260E+01
   -.953E+02 0.800E+01 -.556E+01   0.100E+03 -.634E+01 0.811E+01   -.503E+01 -.165E+01 -.255E+01
   0.560E+02 0.737E+02 -.235E+00   -.571E+02 -.788E+02 0.293E+01   0.102E+01 0.518E+01 -.271E+01
   0.397E+02 -.853E+02 -.532E+01   -.437E+02 0.889E+02 0.791E+01   0.398E+01 -.353E+01 -.257E+01
   0.914E+02 0.116E+02 -.127E+01   -.965E+02 -.998E+01 -.132E+01   0.501E+01 -.167E+01 0.260E+01
   -.549E+02 0.765E+02 0.540E+01   0.560E+02 -.817E+02 -.800E+01   -.111E+01 0.520E+01 0.258E+01
   -.398E+02 -.868E+02 0.496E+01   0.438E+02 0.903E+02 -.751E+01   -.394E+01 -.354E+01 0.256E+01
   -.943E+02 -.839E+01 0.710E+01   0.993E+02 0.669E+01 -.972E+01   -.498E+01 0.171E+01 0.264E+01
   0.546E+02 -.766E+02 0.724E+01   -.557E+02 0.818E+02 -.986E+01   0.110E+01 -.518E+01 0.262E+01
   0.400E+02 0.850E+02 0.780E+01   -.439E+02 -.885E+02 -.104E+02   0.394E+01 0.355E+01 0.256E+01
   0.878E+02 0.101E+03 -.776E+02   -.884E+02 -.106E+03 0.842E+02   0.544E+00 0.462E+01 -.662E+01
   -.212E+03 0.310E+02 -.106E+02   0.214E+03 -.306E+02 0.100E+02   -.176E+01 -.406E+00 0.563E+00
   0.130E+03 0.152E+03 -.210E+02   -.131E+03 -.153E+03 0.203E+02   0.590E+00 0.192E+01 0.720E+00
   0.768E+02 -.192E+03 -.754E+01   -.781E+02 0.193E+03 0.701E+01   0.123E+01 -.137E+01 0.536E+00
   0.202E+03 -.241E+02 0.419E+01   -.204E+03 0.237E+02 -.471E+01   0.184E+01 0.380E+00 0.522E+00
   -.127E+03 -.167E+03 -.326E+00   0.128E+03 0.169E+03 -.261E+00   -.514E+00 -.175E+01 0.596E+00
   -.784E+02 0.190E+03 -.169E+01   0.797E+02 -.192E+03 0.106E+01   -.131E+01 0.135E+01 0.648E+00
   -.208E+03 -.280E+02 0.136E+00   0.210E+03 0.276E+02 0.457E+00   -.179E+01 0.410E+00 -.601E+00
   0.128E+03 -.162E+03 0.768E+00   -.129E+03 0.163E+03 -.140E+00   0.529E+00 -.177E+01 -.640E+00
   0.798E+02 0.187E+03 -.477E+01   -.810E+02 -.189E+03 0.530E+01   0.122E+01 0.137E+01 -.535E+00
   0.196E+03 0.379E+02 0.210E+02   -.198E+03 -.374E+02 -.202E+02   0.212E+01 -.490E+00 -.760E+00
   -.130E+03 0.160E+03 0.664E+01   0.131E+03 -.162E+03 -.610E+01   -.616E+00 0.177E+01 -.528E+00
   -.781E+02 -.199E+03 0.961E+01   0.793E+02 0.201E+03 -.907E+01   -.118E+01 -.130E+01 -.549E+00
   0.202E+03 -.250E+02 -.639E+01   -.204E+03 0.246E+02 0.700E+01   0.179E+01 0.400E+00 -.615E+00
   -.127E+03 -.167E+03 -.380E+00   0.127E+03 0.169E+03 0.958E+00   -.517E+00 -.173E+01 -.586E+00
   -.781E+02 0.191E+03 0.102E+01   0.794E+02 -.192E+03 -.386E+00   -.129E+01 0.134E+01 -.640E+00
   -.214E+03 0.296E+02 0.956E+01   0.215E+03 -.292E+02 -.902E+01   -.171E+01 -.360E+00 -.550E+00
   0.130E+03 0.153E+03 0.191E+02   -.131E+03 -.155E+03 -.184E+02   0.650E+00 0.207E+01 -.752E+00
   0.764E+02 -.192E+03 0.744E+01   -.777E+02 0.194E+03 -.692E+01   0.123E+01 -.140E+01 -.518E+00
   0.196E+03 0.365E+02 -.219E+02   -.198E+03 -.361E+02 0.213E+02   0.179E+01 -.368E+00 0.601E+00
   -.130E+03 0.161E+03 -.760E+01   0.130E+03 -.163E+03 0.705E+01   -.595E+00 0.176E+01 0.541E+00
   -.787E+02 -.199E+03 -.113E+02   0.798E+02 0.201E+03 0.108E+02   -.118E+01 -.130E+01 0.572E+00
   -.209E+03 -.281E+02 -.349E-01   0.211E+03 0.277E+02 -.556E+00   -.177E+01 0.423E+00 0.593E+00
   0.128E+03 -.162E+03 -.960E+00   -.128E+03 0.164E+03 0.315E+00   0.528E+00 -.180E+01 0.655E+00
   0.789E+02 0.188E+03 0.349E+01   -.802E+02 -.189E+03 -.401E+01   0.124E+01 0.140E+01 0.531E+00
   -.274E+02 0.231E+03 -.193E+03   0.274E+02 -.234E+03 0.198E+03   0.179E-01 0.307E+01 -.483E+01
   -.133E+02 0.924E+02 -.658E+02   0.133E+02 -.928E+02 0.665E+02   -.121E-02 0.476E+00 -.656E+00
   0.186E+03 -.139E+03 -.194E+03   -.189E+03 0.141E+03 0.199E+03   0.268E+01 -.147E+01 -.476E+01
   0.724E+02 -.585E+02 -.662E+02   -.728E+02 0.587E+02 0.669E+02   0.415E+00 -.203E+00 -.626E+00
   -.204E+03 -.120E+03 -.185E+03   0.207E+03 0.122E+03 0.190E+03   -.293E+01 -.173E+01 -.493E+01
   -.791E+02 -.465E+02 -.558E+02   0.796E+02 0.468E+02 0.566E+02   -.535E+00 -.311E+00 -.826E+00
   -.899E+00 -.226E+03 -.177E+03   0.914E+00 0.229E+03 0.182E+03   -.110E-01 -.323E+01 -.483E+01
   -.232E+01 -.859E+02 -.483E+02   0.228E+01 0.864E+02 0.489E+02   0.402E-01 -.510E+00 -.691E+00
   -.196E+03 0.111E+03 -.178E+03   0.199E+03 -.113E+03 0.183E+03   -.277E+01 0.157E+01 -.485E+01
   -.751E+02 0.407E+02 -.487E+02   0.755E+02 -.410E+02 0.494E+02   -.409E+00 0.280E+00 -.692E+00
   0.195E+03 0.114E+03 -.179E+03   -.198E+03 -.115E+03 0.184E+03   0.269E+01 0.157E+01 -.472E+01
   0.752E+02 0.435E+02 -.504E+02   -.755E+02 -.437E+02 0.509E+02   0.356E+00 0.204E+00 -.570E+00
   -.240E+00 -.225E+03 0.178E+03   0.225E+00 0.228E+03 -.182E+03   0.199E-01 -.319E+01 0.478E+01
   -.182E+01 -.859E+02 0.475E+02   0.181E+01 0.863E+02 -.481E+02   0.145E-01 -.459E+00 0.636E+00
   0.196E+03 0.114E+03 0.178E+03   -.198E+03 -.115E+03 -.183E+03   0.271E+01 0.157E+01 0.472E+01
   0.754E+02 0.439E+02 0.499E+02   -.757E+02 -.441E+02 -.505E+02   0.353E+00 0.215E+00 0.573E+00
   -.195E+03 0.112E+03 0.178E+03   0.198E+03 -.113E+03 -.182E+03   -.279E+01 0.161E+01 0.482E+01
   -.744E+02 0.407E+02 0.479E+02   0.748E+02 -.410E+02 -.486E+02   -.408E+00 0.271E+00 0.686E+00
   -.329E+02 0.228E+03 0.194E+03   0.330E+02 -.231E+03 -.199E+03   -.766E-01 0.326E+01 0.481E+01
   -.176E+02 0.919E+02 0.654E+02   0.176E+02 -.924E+02 -.661E+02   0.584E-01 0.543E+00 0.734E+00
   -.203E+03 -.119E+03 0.186E+03   0.206E+03 0.120E+03 -.190E+03   -.309E+01 -.179E+01 0.493E+01
   -.796E+02 -.467E+02 0.552E+02   0.802E+02 0.471E+02 -.561E+02   -.598E+00 -.342E+00 0.904E+00
   0.186E+03 -.139E+03 0.193E+03   -.189E+03 0.140E+03 -.198E+03   0.288E+01 -.166E+01 0.481E+01
   0.739E+02 -.585E+02 0.640E+02   -.744E+02 0.587E+02 -.647E+02   0.529E+00 -.215E+00 0.743E+00
   -.388E+03 0.365E+03 -.223E+03   0.428E+03 -.362E+03 0.217E+03   -.397E+02 -.325E+01 0.567E+01
   0.446E+03 0.741E+02 -.257E+03   -.464E+03 -.113E+03 0.251E+03   0.177E+02 0.389E+02 0.596E+01
   -.137E+03 -.507E+03 -.212E+03   0.114E+03 0.540E+03 0.206E+03   0.232E+02 -.331E+02 0.663E+01
   0.362E+03 -.356E+03 -.209E+03   -.402E+03 0.353E+03 0.202E+03   0.402E+02 0.318E+01 0.611E+01
   -.491E+03 -.136E+03 -.206E+03   0.508E+03 0.173E+03 0.200E+03   -.172E+02 -.363E+02 0.658E+01
   0.129E+03 0.491E+03 -.208E+03   -.106E+03 -.524E+03 0.202E+03   -.230E+02 0.331E+02 0.648E+01
   -.361E+03 -.356E+03 0.210E+03   0.401E+03 0.353E+03 -.204E+03   -.402E+02 0.327E+01 -.622E+01
   0.492E+03 -.130E+03 0.207E+03   -.509E+03 0.166E+03 -.201E+03   0.174E+02 -.364E+02 -.646E+01
   -.130E+03 0.492E+03 0.206E+03   0.108E+03 -.525E+03 -.199E+03   0.226E+02 0.334E+02 -.644E+01
   0.277E+03 0.340E+03 0.271E+03   -.320E+03 -.336E+03 -.267E+03   0.426E+02 -.404E+01 -.456E+01
   -.501E+03 0.128E+03 0.218E+03   0.518E+03 -.165E+03 -.212E+03   -.173E+02 0.366E+02 -.632E+01
   0.127E+03 -.513E+03 0.224E+03   -.105E+03 0.546E+03 -.218E+03   -.220E+02 -.329E+02 -.593E+01
   0.362E+03 -.359E+03 0.203E+03   -.402E+03 0.356E+03 -.197E+03   0.401E+02 0.290E+01 -.676E+01
   -.490E+03 -.135E+03 0.207E+03   0.507E+03 0.171E+03 -.201E+03   -.172E+02 -.363E+02 -.650E+01
   0.131E+03 0.492E+03 0.206E+03   -.108E+03 -.525E+03 -.199E+03   -.229E+02 0.332E+02 -.657E+01
   -.391E+03 0.374E+03 0.212E+03   0.430E+03 -.372E+03 -.204E+03   -.394E+02 -.148E+01 -.720E+01
   0.454E+03 0.682E+02 0.254E+03   -.473E+03 -.106E+03 -.248E+03   0.188E+02 0.380E+02 -.601E+01
   -.134E+03 -.500E+03 0.219E+03   0.111E+03 0.533E+03 -.213E+03   0.234E+02 -.331E+02 -.620E+01
   0.281E+03 0.372E+03 -.240E+03   -.322E+03 -.369E+03 0.233E+03   0.414E+02 -.217E+01 0.755E+01
   -.508E+03 0.128E+03 -.214E+03   0.526E+03 -.165E+03 0.208E+03   -.175E+02 0.365E+02 0.646E+01
   0.138E+03 -.526E+03 -.213E+03   -.117E+03 0.560E+03 0.206E+03   -.206E+02 -.335E+02 0.663E+01
   -.362E+03 -.361E+03 -.204E+03   0.402E+03 0.358E+03 0.197E+03   -.400E+02 0.289E+01 0.675E+01
   0.492E+03 -.130E+03 -.207E+03   -.510E+03 0.166E+03 0.200E+03   0.176E+02 -.363E+02 0.657E+01
   -.133E+03 0.492E+03 -.206E+03   0.111E+03 -.525E+03 0.199E+03   0.224E+02 0.335E+02 0.648E+01
   0.130E+02 0.832E+01 -.536E+02   -.190E+02 -.120E+02 0.598E+02   0.601E+01 0.366E+01 -.620E+01
   0.110E+01 0.947E+00 0.287E+00   -.124E+01 -.101E+01 -.292E+00   0.148E+00 0.606E-01 0.255E-02
   0.647E+03 0.352E+03 0.415E+02   -.661E+03 -.339E+03 -.735E+02   0.140E+02 -.124E+02 0.320E+02
 -----------------------------------------------------------------------------------------------
   -.422E+02 -.948E+01 -.211E+02   0.682E-12 -.114E-12 -.441E-12   0.422E+02 0.948E+01 0.210E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.62411     -9.20381    -12.93173        -0.008729     -0.006033      0.000609
     -1.71539     -9.32571    -12.96436        -0.003459      0.003208      0.001434
      0.02655     -6.47244    -12.94021        -0.012030     -0.005319      0.005321
     -1.52575    -15.59811     -4.29361         0.009508     -0.003073      0.002400
      1.74641    -15.59457     -4.30275        -0.013500     -0.011994      0.000314
      0.12527    -18.43371     -4.29475         0.002527      0.007162     -0.002312
      2.23129    -11.73216     -9.67909         0.004455      0.002292     -0.001372
     -3.98793     -8.41023     -9.70020        -0.008973      0.004449      0.008044
      1.94639     -4.68671     -9.68266        -0.017330      0.001359     -0.019984
     -2.03636    -13.07328     -1.03459         0.011375     -0.007070     -0.009347
      4.17554    -16.38916     -1.04523         0.007418     -0.001778      0.008803
     -1.78695    -20.12942     -1.02417         0.019708     -0.003115     -0.011550
      2.23563    -13.07841     -7.55690         0.007257      0.003558     -0.002417
     -3.95815    -16.42825     -7.55450         0.005424      0.017781      0.013654
      2.05405    -20.13887     -7.56637         0.003230      0.011898      0.012355
     -2.01667    -11.73720    -16.17697        -0.000988     -0.007761     -0.015103
      4.12006     -8.40951    -16.18507        -0.008465     -0.015902      0.018139
     -1.87470     -4.68229    -16.20634         0.003920     -0.007427      0.005973
     -2.06099    -13.07795     -7.54579         0.010265     -0.002241      0.006161
      4.18179    -16.40528     -7.54275         0.012846     -0.000113     -0.001565
     -1.78998    -20.13715     -7.55574         0.014766      0.000881      0.011506
      2.28005    -11.74088    -16.21311        -0.007426      0.007692      0.005100
     -4.00637     -8.41417    -16.17642        -0.005291      0.006738     -0.009754
      1.95030     -4.69598    -16.19343        -0.020331      0.000123      0.021285
     -2.06474    -11.73745     -9.66925         0.005188     -0.004382      0.006112
      4.11711     -8.39838     -9.68355        -0.007942     -0.015849     -0.021504
     -1.85458     -4.68264     -9.66865        -0.001558     -0.006652     -0.003359
      2.26092    -13.07930     -1.06562         0.004580      0.007779      0.011484
     -3.95404    -16.41968     -1.03174         0.008460      0.013107     -0.009294
      2.04964    -20.12433     -1.02338        -0.002635      0.011864     -0.009057
     -3.36666    -10.81802    -12.13835        -0.018501      0.006589     -0.012386
      1.29894    -12.03394     -9.20414         0.001925     -0.009258      0.013139
     -3.79029     -7.45518     -9.21494        -0.010163      0.008557      0.012506
      2.67867     -5.34266     -9.21532        -0.001058      0.005414      0.005609
     -1.09827    -12.76847     -0.57271         0.002247      0.002427      0.006294
      3.98037    -17.34869     -0.56817         0.005040     -0.006740      0.013415
     -2.51752    -19.47316     -0.55475         0.004631     -0.014786      0.014745
      1.30184    -12.77452     -8.02758         0.005410      0.004534     -0.012550
     -3.74587    -17.38621     -8.02573        -0.010668      0.007599     -0.016069
      2.78596    -19.47710     -8.02770         0.006581      0.000502     -0.010281
     -1.09068    -12.04262    -16.66347        -0.008828     -0.008760     -0.015422
      3.90711     -7.45079    -16.65456         0.001781     -0.006544      0.000491
     -2.60120     -5.34701    -16.67202        -0.005349      0.009222     -0.019466
     -1.12793    -12.77644     -8.02001         0.008585      0.003972     -0.010465
      3.99098    -17.36697     -8.01688         0.005019     -0.001701     -0.012640
     -2.52092    -19.48167     -8.02605         0.000192     -0.011072     -0.014326
      1.34161    -12.04252    -16.67699         0.004396     -0.005618     -0.012865
     -3.80851     -7.45822    -16.66074        -0.001868      0.013919     -0.010873
      2.68200     -5.35368    -16.65903        -0.003676      0.005184     -0.001521
     -1.13046    -12.03863     -9.19752         0.006885     -0.005273      0.012645
      3.90420     -7.43901     -9.21554         0.003284     -0.002434      0.001473
     -2.58297     -5.34614     -9.20393        -0.005342      0.005721      0.013682
      1.33268    -12.76997     -0.58706         0.007823      0.005580      0.006278
     -3.74174    -17.37712     -0.55915        -0.008083      0.005173      0.014765
      2.77615    -19.45992     -0.55761         0.007789     -0.001494      0.011400
      0.06846    -10.85219    -11.04555        -0.000758     -0.004606      0.002040
      0.08244    -11.66463     -9.79679         0.006690     -0.006034      0.001296
     -2.14800     -7.01033    -11.04127        -0.006986     -0.002981      0.001283
     -2.85561     -6.58639     -9.79944        -0.005349     -0.004609      0.001199
      2.25175     -6.99939    -11.04616        -0.002034      0.001685     -0.007484
      2.96736     -6.58006     -9.81134         0.004531     -0.001042     -0.003076
      0.10827    -13.97228     -2.41007         0.003777      0.001936      0.006449
      0.11366    -13.14520     -1.17268        -0.002588      0.002627      0.002467
      2.33976    -17.81717     -2.40199         0.004630      0.001867      0.002368
      3.05266    -18.22124     -1.15826         0.002543     -0.004004      0.000946
     -2.09436    -17.82500     -2.39583        -0.005127     -0.005921     -0.003837
     -2.80550    -18.23718     -1.15257        -0.000119     -0.002492      0.002927
      0.09700    -13.97506     -6.18976         0.004678      0.002483     -0.003275
      0.08947    -13.15010     -7.42947         0.003767      0.001486      0.003597
     -2.09680    -17.82828     -6.18965        -0.007443     -0.004207      0.005788
     -2.80872    -18.24422     -7.43096        -0.003170      0.001175     -0.002903
      2.33903    -17.82718     -6.19200         0.005734      0.001893     -0.003640
      3.05893    -18.23674     -7.42959         0.006921      0.003633      0.005059
      0.10797    -10.83075    -14.84918        -0.001174     -0.001599     -0.005535
      0.12933    -11.66343    -16.08215         0.001326      0.002235     -0.001800
      2.24625     -7.01100    -14.83265        -0.003106     -0.001478      0.007828
      2.96922     -6.59115    -16.06149        -0.000548      0.002599      0.002170
     -2.16156     -7.01177    -14.84051         0.001246     -0.000408     -0.007579
     -2.87622     -6.58664    -16.07542        -0.002964     -0.001623     -0.001384
      1.20581    -10.49954    -11.52650        -0.001329     -0.012938     -0.008945
     -2.41943     -8.16439    -11.48836         0.008001      0.002320     -0.005155
      1.38571     -6.19380    -11.53378         0.007049      0.004550     -0.005684
     -1.03144    -14.30929     -2.88371         0.011564     -0.002707     -0.006261
      2.61498    -16.66563     -2.88686        -0.005104      0.001392     -0.008582
     -1.23583    -18.64177     -2.87586        -0.017095     -0.011488     -0.004041
      1.23713    -14.31014     -5.71687        -0.000973     -0.005005      0.005907
     -2.38270    -16.67780     -5.71018        -0.016560     -0.011538      0.004081
      1.48559    -18.64966     -5.71017         0.005179      0.011709      0.006456
     -1.03205    -10.48114    -14.41912         0.002785      0.020988      0.006353
      2.51411     -8.16376    -14.34723         0.003548     -0.002181      0.003049
     -1.29630     -6.19903    -14.34682        -0.008525     -0.000083      0.002774
     -1.03839    -14.30435     -5.70124         0.006523     -0.002193      0.001172
      2.61423    -16.67421     -5.71044        -0.006115      0.001293      0.007428
     -1.24008    -18.64576     -5.70739        -0.016973     -0.008842      0.008281
      1.23792    -10.51297    -14.32336        -0.005861     -0.002854      0.006003
     -2.44479     -8.15899    -14.37893         0.016709     -0.002989     -0.000072
      1.37388     -6.20893    -14.35083         0.008263      0.001950      0.006255
     -1.06836    -10.56055    -11.53150         0.006766      0.012629     -0.005895
      2.52920     -8.15095    -11.52885         0.009381      0.010889     -0.007422
     -1.31221     -6.17548    -11.55331        -0.015190      0.001483     -0.009577
      1.24399    -14.30124     -2.89835         0.000581     -0.006630     -0.009775
     -2.38333    -16.67698     -2.87894        -0.016713     -0.009033     -0.005390
      1.49067    -18.64342     -2.88512         0.005661      0.010208     -0.002384
     -0.00352     -8.31788    -12.81504         0.001658      0.002178      0.012648
      0.11253    -16.54272     -4.29737         0.009686      0.001837     -0.001761
     -3.31501    -10.26826    -12.94132        -0.007714      0.000547      0.005979
 -----------------------------------------------------------------------------------
    total drift:                                0.001129      0.001019     -0.005357


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -785.82611513 eV

  energy  without entropy=     -785.82611513  energy(sigma->0) =     -785.82611513
 


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


    POTLOK:  cpu time    0.6056: real time    0.6058


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


 stress matrix after NEB project (eV)
     -0.27513     -0.16793      0.03161
     -0.16793     -0.08728      0.17473
      0.03161      0.17473      0.33218
  FORCES: max atom, RMS     0.029435    0.013972
  FORCE total and by dimension    0.143853    0.021504
  Stress total and by dimension    0.559570    0.332180
 writing wavefunctions
     LOOP+:  cpu time  156.3493: real time  157.0193
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.287   6.314   4.096  10.697
  2        0.299   6.352   4.030  10.681
  3        0.290   6.316   4.098  10.703
  4        0.274   6.294   4.100  10.668
  5        0.273   6.294   4.099  10.665
  6        0.273   6.294   4.099  10.665
  7        0.642   0.047   0.000   0.689
  8        0.640   0.047   0.000   0.688
  9        0.642   0.047   0.000   0.690
 10        0.642   0.047   0.000   0.689
 11        0.642   0.047   0.000   0.689
 12        0.642   0.047   0.000   0.689
 13        0.642   0.047   0.000   0.689
 14        0.642   0.047   0.000   0.689
 15        0.642   0.047   0.000   0.689
 16        0.638   0.048   0.000   0.686
 17        0.642   0.047   0.000   0.689
 18        0.642   0.047   0.000   0.689
 19        0.642   0.047   0.000   0.689
 20        0.642   0.047   0.000   0.689
 21        0.642   0.047   0.000   0.689
 22        0.642   0.047   0.000   0.689
 23        0.638   0.048   0.000   0.686
 24        0.642   0.047   0.000   0.690
 25        0.642   0.047   0.000   0.689
 26        0.642   0.047   0.000   0.690
 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        0.627   0.119   0.000   0.746
 32        0.871   1.771   0.000   2.642
 33        0.872   1.770   0.000   2.642
 34        0.871   1.770   0.000   2.642
 35        0.872   1.770   0.000   2.642
 36        0.871   1.770   0.000   2.641
 37        0.872   1.771   0.000   2.643
 38        0.872   1.770   0.000   2.642
 39        0.872   1.771   0.000   2.643
 40        0.871   1.770   0.000   2.641
 41        0.873   1.770   0.000   2.643
 42        0.872   1.770   0.000   2.642
 43        0.871   1.770   0.000   2.641
 44        0.871   1.770   0.000   2.642
 45        0.871   1.770   0.000   2.641
 46        0.872   1.771   0.000   2.643
 47        0.871   1.770   0.000   2.641
 48        0.872   1.769   0.000   2.641
 49        0.871   1.770   0.000   2.641
 50        0.872   1.770   0.000   2.642
 51        0.872   1.770   0.000   2.642
 52        0.871   1.770   0.000   2.641
 53        0.871   1.770   0.000   2.641
 54        0.872   1.771   0.000   2.643
 55        0.871   1.770   0.000   2.641
 56        0.862   1.700   0.000   2.562
 57        0.867   1.774   0.000   2.641
 58        0.862   1.700   0.000   2.562
 59        0.868   1.773   0.000   2.641
 60        0.862   1.697   0.000   2.559
 61        0.867   1.775   0.000   2.642
 62        0.861   1.696   0.000   2.558
 63        0.867   1.774   0.000   2.641
 64        0.861   1.696   0.000   2.557
 65        0.867   1.773   0.000   2.640
 66        0.861   1.697   0.000   2.558
 67        0.868   1.773   0.000   2.641
 68        0.861   1.697   0.000   2.558
 69        0.867   1.774   0.000   2.641
 70        0.861   1.697   0.000   2.558
 71        0.868   1.773   0.000   2.641
 72        0.861   1.696   0.000   2.557
 73        0.867   1.774   0.000   2.641
 74        0.863   1.702   0.000   2.565
 75        0.868   1.775   0.000   2.643
 76        0.862   1.697   0.000   2.560
 77        0.866   1.776   0.000   2.642
 78        0.863   1.701   0.000   2.564
 79        0.867   1.774   0.000   2.641
 80        1.570   3.581   0.000   5.151
 81        1.574   3.579   0.000   5.153
 82        1.570   3.581   0.000   5.151
 83        1.569   3.582   0.000   5.151
 84        1.569   3.582   0.000   5.151
 85        1.569   3.582   0.000   5.151
 86        1.569   3.582   0.000   5.151
 87        1.569   3.582   0.000   5.151
 88        1.569   3.581   0.000   5.151
 89        1.574   3.583   0.000   5.157
 90        1.570   3.582   0.000   5.152
 91        1.570   3.580   0.000   5.150
 92        1.569   3.582   0.000   5.152
 93        1.569   3.582   0.000   5.152
 94        1.569   3.582   0.000   5.152
 95        1.570   3.580   0.000   5.150
 96        1.574   3.583   0.000   5.156
 97        1.571   3.582   0.000   5.153
 98        1.572   3.583   0.000   5.155
 99        1.570   3.581   0.000   5.152
100        1.569   3.579   0.000   5.149
101        1.569   3.583   0.000   5.152
102        1.570   3.582   0.000   5.152
103        1.569   3.582   0.000   5.151
104        1.568   3.471   0.000   5.039
105        1.580   3.459   0.000   5.039
106        1.571   3.507   0.000   5.077
------------------------------------------------
tot      101.792 219.658  24.520 345.969
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.023   0.020   2.823   2.866
  2        0.019   0.021   2.574   2.614
  3        0.022   0.019   2.805   2.847
  4        0.031   0.025   3.006   3.062
  5        0.031   0.025   3.003   3.058
  6        0.031   0.025   3.007   3.063
  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        0.008   0.001   0.000   0.008
 32       -0.000   0.002   0.000   0.002
 33        0.000   0.002   0.000   0.002
 34        0.000   0.002   0.000   0.002
 35        0.000   0.003   0.000   0.003
 36        0.000   0.003   0.000   0.003
 37        0.000   0.003   0.000   0.003
 38        0.000   0.003   0.000   0.003
 39        0.000   0.003   0.000   0.003
 40        0.000   0.003   0.000   0.003
 41        0.000   0.002   0.000   0.002
 42        0.000   0.002   0.000   0.002
 43        0.000   0.002   0.000   0.002
 44        0.000   0.003   0.000   0.003
 45        0.000   0.003   0.000   0.003
 46        0.000   0.003   0.000   0.003
 47       -0.000   0.002   0.000   0.002
 48        0.000   0.002   0.000   0.002
 49        0.000   0.002   0.000   0.002
 50        0.000   0.002   0.000   0.002
 51        0.000   0.002   0.000   0.002
 52       -0.000   0.001   0.000   0.001
 53        0.000   0.003   0.000   0.003
 54        0.000   0.003   0.000   0.003
 55        0.000   0.003   0.000   0.003
 56        0.003   0.020   0.000   0.023
 57       -0.001  -0.001   0.000  -0.001
 58        0.003   0.019   0.000   0.022
 59       -0.001  -0.000   0.000  -0.001
 60        0.004   0.024   0.000   0.028
 61       -0.001  -0.001   0.000  -0.001
 62        0.004   0.027   0.000   0.031
 63       -0.001  -0.002   0.000  -0.003
 64        0.004   0.026   0.000   0.031
 65       -0.001  -0.002   0.000  -0.003
 66        0.004   0.027   0.000   0.031
 67       -0.001  -0.002   0.000  -0.002
 68        0.004   0.027   0.000   0.031
 69       -0.001  -0.002   0.000  -0.003
 70        0.004   0.027   0.000   0.031
 71       -0.001  -0.002   0.000  -0.003
 72        0.004   0.027   0.000   0.031
 73       -0.001  -0.003   0.000  -0.003
 74        0.003   0.022   0.000   0.025
 75       -0.001  -0.001   0.000  -0.001
 76        0.005   0.026   0.000   0.031
 77       -0.001  -0.001   0.000  -0.002
 78        0.004   0.023   0.000   0.027
 79       -0.001  -0.001   0.000  -0.002
 80        0.000  -0.008   0.000  -0.008
 81       -0.001  -0.004   0.000  -0.005
 82        0.001  -0.009   0.000  -0.009
 83       -0.000  -0.011   0.000  -0.011
 84       -0.000  -0.011   0.000  -0.011
 85       -0.000  -0.010   0.000  -0.010
 86       -0.000  -0.011   0.000  -0.011
 87       -0.000  -0.010   0.000  -0.010
 88       -0.000  -0.011   0.000  -0.011
 89       -0.001  -0.005   0.000  -0.006
 90        0.000  -0.012   0.000  -0.012
 91        0.001  -0.011   0.000  -0.010
 92       -0.000  -0.011   0.000  -0.011
 93       -0.000  -0.011   0.000  -0.011
 94       -0.000  -0.010   0.000  -0.010
 95        0.001  -0.011   0.000  -0.011
 96       -0.001  -0.004   0.000  -0.005
 97        0.000  -0.012   0.000  -0.012
 98       -0.001  -0.005   0.000  -0.006
 99        0.001  -0.009   0.000  -0.009
100        0.001  -0.008   0.000  -0.008
101       -0.000  -0.010   0.000  -0.010
102       -0.000  -0.010   0.000  -0.010
103       -0.000  -0.011   0.000  -0.011
104       -0.000  -0.019   0.000  -0.020
105        0.015  -0.046   0.000  -0.031
106        0.002   0.036   0.000   0.038
------------------------------------------------
tot        0.216   0.217  17.218  17.652
 

 total amount of memory used by VASP on root node   262543. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      33000. kBytes
   fftplans  :      11795. kBytes
   grid      :      33575. kBytes
   one-center:        342. kBytes
   wavefun   :     153831. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      239.722
                            User time (sec):      237.279
                          System time (sec):        2.443
                         Elapsed time (sec):      241.704
  
                   Maximum memory used (kb):      438964.
                   Average memory used (kb):           0.
  
                          Minor page faults:       117991
                          Major page faults:            8
                 Voluntary context switches:         5139
