 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.08.26  00:03:59
 running on  100 total cores
 distrk:  each k-point on  100 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,   10 groups


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


 INCAR:
 POTCAR:    PAW_PBE 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  0.262  0.750- 104 1.86  95 1.95  80 1.96  90 1.97  99 1.98   3 3.17
   2  0.251  0.499  0.752- 106 1.86  96 1.98  89 1.98 104 1.99  98 2.00  81 2.01
   3  0.259  0.262  0.750- 104 1.85  91 1.95 100 1.95  97 1.98  82 1.98   1 3.17
   4  0.523  0.738  0.250- 105 1.84  83 1.94  92 1.94 102 1.97  87 1.97   6 3.12
   5  0.756  0.490  0.250- 107 1.57 101 1.96  93 1.97  86 1.97  84 1.97 105 2.10
   6  0.740  0.738  0.250- 105 1.84 103 1.94  88 1.94  94 1.97  85 1.97   4 3.12
   7  0.624  0.322  0.560-  32 1.09
   8  0.055  0.622  0.562-  33 1.09
   9  0.323  0.054  0.561-  34 1.09
  10  0.378  0.677  0.061-  35 1.09
  11  0.945  0.378  0.062-  36 1.09
  12  0.677  0.945  0.061-  37 1.09
  13  0.677  0.378  0.438-  38 1.09
  14  0.377  0.946  0.439-  39 1.09
  15  0.946  0.678  0.440-  40 1.09
  16  0.325  0.619  0.939-  41 1.09
  17  0.623  0.054  0.938-  42 1.09
  18  0.054  0.322  0.940-  43 1.09
  19  0.376  0.678  0.438-  44 1.09
  20  0.946  0.377  0.437-  45 1.09
  21  0.677  0.946  0.439-  46 1.09
  22  0.626  0.319  0.941-  47 1.09
  23  0.054  0.623  0.938-  48 1.09
  24  0.323  0.054  0.939-  49 1.09
  25  0.323  0.623  0.561-  50 1.09
  26  0.623  0.054  0.562-  51 1.09
  27  0.056  0.321  0.559-  52 1.09
  28  0.679  0.376  0.063-  53 1.09
  29  0.377  0.945  0.061-  54 1.09
  30  0.945  0.679  0.061-  55 1.09
  31  0.194  0.676  0.704- 106 0.97
  32  0.570  0.400  0.533-   7 1.09  38 1.39  57 1.40
  33  0.031  0.569  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  0.431  0.598  0.035-  10 1.09  41 1.39  63 1.40
  36  0.969  0.431  0.035-  11 1.09  43 1.39  65 1.41
  37  0.600  0.970  0.034-  12 1.09  42 1.39  67 1.40
  38  0.600  0.431  0.465-  13 1.09  32 1.39  69 1.41
  39  0.430  0.970  0.466-  14 1.09  34 1.39  71 1.40
  40  0.970  0.600  0.466-  15 1.09  33 1.39  73 1.40
  41  0.402  0.567  0.967-  16 1.09  35 1.39  75 1.40
  42  0.570  0.030  0.966-  17 1.09  37 1.39  77 1.40
  43  0.030  0.400  0.967-  18 1.09  36 1.39  79 1.40
  44  0.430  0.600  0.465-  19 1.09  50 1.39  69 1.40
  45  0.970  0.430  0.465-  20 1.09  52 1.39  73 1.41
  46  0.599  0.970  0.466-  21 1.09  51 1.39  71 1.40
  47  0.572  0.397  0.968-  22 1.09  53 1.39  75 1.40
  48  0.029  0.570  0.966-  23 1.09  55 1.39  79 1.40
  49  0.401  0.030  0.966-  24 1.09  54 1.39  77 1.40
  50  0.400  0.570  0.533-  25 1.09  44 1.39  57 1.40
  51  0.570  0.030  0.534-  26 1.09  46 1.39  61 1.40
  52  0.031  0.399  0.533-  27 1.09  45 1.39  59 1.40
  53  0.602  0.429  0.036-  28 1.09  47 1.39  63 1.41
  54  0.431  0.970  0.034-  29 1.09  49 1.39  67 1.40
  55  0.969  0.601  0.034-  30 1.09  48 1.39  65 1.40
  56  0.437  0.437  0.640-  98 1.27  80 1.29  57 1.49
  57  0.470  0.470  0.568-  32 1.40  50 1.40  56 1.49
  58  0.128  0.436  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  0.127  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  0.565  0.564  0.141- 101 1.27  83 1.29  63 1.49
  63  0.531  0.530  0.069-  35 1.40  53 1.41  62 1.49
  64  0.871  0.565  0.140-  84 1.27 103 1.29  65 1.49
  65  0.939  0.531  0.069-  55 1.40  36 1.41  64 1.49
  66  0.564  0.872  0.140-  85 1.28 102 1.28  67 1.49
  67  0.530  0.940  0.069-  37 1.40  54 1.40  66 1.49
  68  0.564  0.565  0.360-  86 1.27  92 1.29  69 1.49
  69  0.530  0.531  0.431-  44 1.40  38 1.41  68 1.49
  70  0.564  0.872  0.360-  94 1.28  87 1.28  71 1.49
  71  0.530  0.940  0.431-  46 1.40  39 1.40  70 1.49
  72  0.872  0.565  0.360-  93 1.27  88 1.29  73 1.49
  73  0.939  0.531  0.431-  40 1.40  45 1.41  72 1.49
  74  0.438  0.434  0.862-  89 1.27  95 1.29  75 1.49
  75  0.472  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  0.861-  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  0.503  0.344  0.668-  56 1.29   1 1.96
  81  0.155  0.502  0.666-  58 1.27   2 2.01
  82  0.343  0.155  0.669-  60 1.28   3 1.98
  83  0.499  0.658  0.169-  62 1.29   4 1.94
  84  0.844  0.499  0.167-  64 1.27   5 1.97
  85  0.657  0.844  0.168-  66 1.28   6 1.97
  86  0.657  0.499  0.333-  68 1.27   5 1.97
  87  0.499  0.844  0.332-  70 1.28   4 1.97
  88  0.844  0.659  0.331-  72 1.29   6 1.94
  89  0.344  0.499  0.836-  74 1.27   2 1.98
  90  0.501  0.157  0.832-  76 1.28   1 1.97
  91  0.155  0.343  0.832-  78 1.29   3 1.95
  92  0.498  0.658  0.331-  68 1.29   4 1.94
  93  0.844  0.500  0.333-  72 1.27   5 1.97
  94  0.657  0.844  0.331-  70 1.28   6 1.97
  95  0.505  0.342  0.831-  74 1.29   1 1.95
  96  0.153  0.503  0.834-  78 1.27   2 1.98
  97  0.343  0.156  0.832-  76 1.28   3 1.98
  98  0.346  0.505  0.669-  56 1.27   2 2.00
  99  0.501  0.155  0.669-  60 1.28   1 1.98
 100  0.153  0.343  0.670-  58 1.29   3 1.95
 101  0.657  0.498  0.168-  62 1.27   5 1.96
 102  0.499  0.844  0.168-  66 1.28   4 1.97
 103  0.844  0.658  0.169-  64 1.29   6 1.94
 104  0.330  0.339  0.743-   3 1.85   1 1.86   2 1.99
 105  0.671  0.659  0.250-   6 1.84   4 1.84   5 2.10
 106  0.176  0.650  0.750-  31 0.97   2 1.86
 107  0.820  0.362  0.251-   5 1.57
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  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
  0.034860 -0.020197  0.000008      1.000000
  0.000000  0.040449 -0.000009      1.000000
  0.034860  0.020251 -0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    290
   number of dos      NEDOS =    301   number of ions     NIONS =    107
   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  28
 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 =     457.0000    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 =  0.86E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      28.60       193.02
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.868528  1.641280 10.263430  0.754341
  Thomas-Fermi vector in A             =   1.987219
 
 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           61
 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
    14.343200000  0.000000000  0.000000000     0.069719449 -0.040394469  0.000016675
     7.162014606 12.361388048  0.000000000     0.000000000  0.080897064 -0.000017067
    -0.002018497  0.003641579 17.261399498     0.000000000  0.000000000  0.057932730

  length of vectors
    14.343200000 14.286300000 17.261400000     0.080576144  0.080897066  0.057932730


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     3060.48
      direct lattice vectors                 reciprocal lattice vectors
    14.343200000  0.000000000  0.000000000     0.069719449 -0.040394469  0.000016675
     7.162014606 12.361388048  0.000000000     0.000000000  0.080897064 -0.000017067
    -0.002018497  0.003641579 17.261399498     0.000000000  0.000000000  0.057932730

  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
   0.03485972 -0.02019723  0.00000834       0.250
   0.00000000  0.04044853 -0.00000853       0.250
   0.03485972  0.02025130 -0.00000020       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) 
   0.47986476  0.26161457  0.74988879
   0.25086457  0.49940369  0.75165748
   0.25866116  0.26190331  0.75008924
   0.52254158  0.73763966  0.24987603
   0.75560429  0.48951201  0.25047679
   0.74017129  0.73802141  0.25015643
   0.62359347  0.32240305  0.56041284
   0.05491755  0.62180424  0.56199093
   0.32276074  0.05430187  0.56114627
   0.37768595  0.67656218  0.06106747
   0.94487918  0.37761233  0.06246770
   0.67741861  0.94525533  0.06097710
   0.67719704  0.37764813  0.43797434
   0.37703424  0.94574194  0.43850848
   0.94562150  0.67849332  0.43958834
   0.32517352  0.61936987  0.93878135
   0.62297964  0.05402569  0.93847779
   0.05422005  0.32161887  0.94034843
   0.37579227  0.67784984  0.43803690
   0.94589113  0.37733199  0.43740080
   0.67699683  0.94550561  0.43890705
   0.62626574  0.31930333  0.94123538
   0.05373343  0.62266901  0.93826228
   0.32312153  0.05418419  0.93866954
   0.32264068  0.62250524  0.56051539
   0.62260260  0.05398060  0.56154601
   0.05573573  0.32076034  0.55934746
   0.67908501  0.37628457  0.06326370
   0.37748910  0.94538229  0.06114162
   0.94488131  0.67867932  0.06084385
   0.19395614  0.67621745  0.70400549
   0.57005667  0.40007871  0.53323544
   0.03073912  0.56904661  0.53384026
   0.40014381  0.02993641  0.53394686
   0.43148061  0.59847924  0.03456383
   0.96935706  0.43052388  0.03493286
   0.59988904  0.96981232  0.03393526
   0.59969577  0.43055243  0.46526007
   0.43007556  0.97011954  0.46571890
   0.97018880  0.60029041  0.46607461
   0.40224856  0.56705275  0.96686714
   0.56988423  0.02978574  0.96576468
   0.02979213  0.39962326  0.96712205
   0.42956118  0.60022596  0.46518824
   0.97047005  0.43012376  0.46499822
   0.59947984  0.97000379  0.46593499
   0.57243528  0.39728348  0.96791572
   0.02941415  0.56987139  0.96622409
   0.40051283  0.02985528  0.96586143
   0.40012915  0.56968103  0.53322501
   0.56951280  0.02979639  0.53416874
   0.03121769  0.39887431  0.53269841
   0.60170662  0.42873181  0.03563153
   0.43050117  0.96987296  0.03403142
   0.96915927  0.60068624  0.03413281
   0.43693866  0.43730349  0.64034495
   0.47020505  0.46962783  0.56793947
   0.12789574  0.43585882  0.63981429
   0.06160601  0.46824375  0.56769383
   0.43608036  0.12734474  0.64045792
   0.46963416  0.06020110  0.56867116
   0.56488127  0.56383700  0.14061954
   0.53147159  0.52957541  0.06942658
   0.87138930  0.56475765  0.14046717
   0.93854865  0.53130836  0.06897471
   0.56403515  0.87225233  0.14018099
   0.53035177  0.93955226  0.06863870
   0.56399862  0.56451027  0.35960352
   0.52982085  0.53101165  0.43083007
   0.56370636  0.87241417  0.35970027
   0.52995145  0.93976500  0.43117825
   0.87156229  0.56506510  0.36002701
   0.93933816  0.53114179  0.43120837
   0.43815128  0.43368210  0.86150720
   0.47248890  0.46629488  0.93312596
   0.43603703  0.12816915  0.85989725
   0.46992877  0.06035557  0.93128254
   0.12725601  0.43635194  0.86071179
   0.06018970  0.46911924  0.93229231
   0.50267886  0.34352985  0.66844986
   0.15517100  0.50158728  0.66592457
   0.34322603  0.15507365  0.66850779
   0.49896928  0.65767735  0.16889592
   0.84402694  0.49920455  0.16720371
   0.65697690  0.84395512  0.16839944
   0.65708998  0.49912488  0.33327599
   0.49919300  0.84387067  0.33150441
   0.84396757  0.65857766  0.33118520
   0.34440371  0.49880195  0.83631458
   0.50073685  0.15658033  0.83198932
   0.15533378  0.34280378  0.83190821
   0.49812802  0.65784248  0.33057922
   0.84402015  0.49961265  0.33341213
   0.65660350  0.84431884  0.33149630
   0.50479701  0.34185111  0.83089265
   0.15347230  0.50265176  0.83385243
   0.34308993  0.15631099  0.83184391
   0.34555346  0.50453359  0.66851937
   0.50143798  0.15475733  0.66855645
   0.15292376  0.34346559  0.66964443
   0.65744607  0.49848519  0.16781664
   0.49934448  0.84398909  0.16843188
   0.84412648  0.65810352  0.16943354
   0.33048262  0.33891308  0.74251859
   0.67069483  0.65925515  0.25022479
   0.17611975  0.64957894  0.75040092
   0.81991857  0.36237572  0.25075429
 
 position of ions in cartesian coordinates  (Angst):
   8.75497000  3.23665000 12.94413000
   7.17342000  6.17606000 12.97466000
   5.58427000  3.24022000 12.94759000
  12.77740000  9.11916000  4.31321000
  14.34317000  6.05196000  4.32358000
  15.90164000  9.12388000  4.31805000
  11.25225000  3.98739000  9.67351000
   5.23993000  7.68841000  9.70075000
   5.01720000  0.67329000  9.68617000
  10.26265000  8.36347000  1.05411000
  16.25693000  4.66804000  1.07828000
  16.48616000 11.68489000  1.05255000
  12.41701000  4.66985000  7.56005000
  12.18041000 11.69228000  7.56927000
  18.42173000  8.38872000  7.58791000
   9.09807000  7.65969000 16.20468000
   9.32056000  0.67125000 16.19944000
   3.07923000  3.97908000 16.23173000
  10.24395000  8.38076000  7.56113000
  16.26868000  4.66594000  7.55015000
  16.48114000 11.68936000  7.57615000
  11.26761000  3.95046000 16.24704000
   5.22838000  7.70047000 16.19572000
   5.02077000  0.67321000 16.20275000
   9.08496000  7.69707000  9.67528000
   9.31559000  0.66932000  9.69307000
   3.09559000  3.96708000  9.65512000
  12.43508000  4.65163000  1.09202000
  12.18512000 11.68646000  1.05539000
  18.41321000  8.38964000  1.05025000
   7.62361000  8.36155000 12.15212000
  11.04073000  4.94747000  9.20439000
   4.51534000  7.03615000  9.21483000
   5.95267000  0.37200000  9.21667000
  10.47506000  7.39816000  0.59662000
  16.98703000  5.32200000  0.60299000
  15.55007000 11.98835000  0.58577000
  11.68424000  5.32392000  8.03104000
  13.11573000 11.99372000  8.03896000
  18.21396000  7.42212000  8.04510000
   9.82882000  7.01308000 16.68948000
   8.38534000  0.37171000 16.67045000
   3.28747000  4.94342000 16.69388000
  10.45917000  7.42132000  8.02980000
  16.99926000  5.31862000  8.02652000
  15.54470000 11.99229000  8.04269000
  11.05395000  4.91450000 16.70758000
   4.50137000  7.04792000 16.67838000
   5.95651000  0.37257000 16.67212000
   9.81812000  7.04399000  9.20421000
   8.38096000  0.37027000  9.22050000
   3.30343000  4.93258000  9.19512000
  11.70091000  5.29985000  0.61505000
  13.12094000 11.98910000  0.58743000
  18.20290000  7.42544000  0.58918000
   9.39778000  5.40801000 11.05325000
  10.10658000  5.80732000  9.80343000
   4.95477000  5.39015000 11.04409000
   4.23605000  5.79021000  9.79919000
   7.16554000  1.57649000 11.05520000
   7.16607000  0.74624000  9.81606000
  12.14013000  6.97032000  2.42729000
  11.41569000  6.54654000  1.19840000
  16.54303000  6.98170000  2.42466000
  17.26689000  6.56796000  1.19060000
  14.33687000 10.78276000  2.41972000
  14.33589000 11.61442000  1.18480000
  12.13185000  6.97944000  6.20726000
  11.40157000  6.56561000  7.43673000
  14.33287000 10.78556000  6.20893000
  14.33094000 11.61837000  7.44274000
  16.54727000  6.98630000  6.21457000
  17.27629000  6.56722000  7.44326000
   9.38879000  5.36405000 14.87082000
  10.11473000  5.76745000 16.10706000
   7.17038000  1.58748000 14.84303000
   7.17067000  0.74947000 16.07524000
   4.94868000  5.39705000 14.85709000
   4.22127000  5.80236000 16.09267000
   9.66904000  4.24894000 11.53838000
   5.81668000  6.20274000 11.49479000
   6.03225000  1.91936000 11.53938000
  11.86677000  8.13042000  2.91538000
  15.68102000  6.17147000  2.88617000
  15.46723000 10.43307000  2.90681000
  12.99884000  6.17109000  5.75281000
  13.20317000 10.43262000  5.72223000
  16.82127000  8.14214000  5.71672000
   8.51059000  6.16893000 14.43596000
   8.30192000  1.93858000 14.36130000
   4.68147000  4.24056000 14.35990000
  11.85556000  8.13305000  5.70626000
  15.68351000  6.17712000  5.75516000
  15.46415000 10.43816000  5.72209000
   9.68707000  4.22878000 14.34237000
   5.79960000  6.21651000 14.39346000
   6.03883000  1.93525000 14.35879000
   8.56847000  6.23917000 11.53958000
   8.29925000  1.91545000 11.54022000
   4.65197000  4.24815000 11.55900000
  12.99970000  6.16258000  2.89675000
  13.20652000 10.43349000  2.90737000
  16.82048000  8.13569000  2.92466000
   7.16598000  4.19214000 12.81691000
  14.34100000  8.15022000  4.31923000
   7.17690000  8.03243000 12.95297000
  14.35509000  4.48038000  4.32837000
 


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


 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   194478. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      33132. kBytes
   fftplans  :       9787. kBytes
   grid      :      28232. kBytes
   one-center:        342. kBytes
   wavefun   :      92985. kBytes
 
     INWAV:  cpu time   12.3991: real time   24.5095
 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          683 (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    0.0053: real time    0.0153


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


    POTLOK:  cpu time    0.3711: real time    0.7310
    SETDIJ:  cpu time    0.0199: real time    0.0334
    TRIAL :  cpu time   11.9834: real time   23.6779
    CORREC:  cpu time    3.6533: real time    7.2100
    CHARGE:  cpu time    0.7335: real time    1.4449
    --------------------------------------------
      LOOP:  cpu time   16.7854: real time   33.1437

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7859240E+03  (-0.7200995E-06)
 number of electron     456.9999946 magnetization      14.9999995
 augmentation part       58.7254785 magnetization       9.2529751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       331.16707091
  Ewald energy   TEWEN  =     23105.79648321
  -Hartree energ DENC   =    -48781.20856376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1850.52783403
  PAW double counting   =     44082.01098799   -44475.20346111
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6267.83117461
  atomic energy  EATOM  =     29368.81687209
  ---------------------------------------------------
  free energy    TOTEN  =      -785.92395126 eV

  energy without entropy =     -785.92395126  energy(sigma->0) =     -785.92395126


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




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


    POTLOK:  cpu time    0.3737: real time    0.7347
    SETDIJ:  cpu time    0.0214: real time    0.0484
    TRIAL :  cpu time   11.7854: real time   23.2624
    CORREC:  cpu time    3.6499: real time    7.1943
    CHARGE:  cpu time    0.7319: real time    1.4401
    --------------------------------------------
      LOOP:  cpu time   16.5632: real time   32.6827

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7182498E-06  (-0.4508305E-06)
 number of electron     456.9999946 magnetization      14.9999995
 augmentation part       58.7255014 magnetization       9.2529717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       331.16707091
  Ewald energy   TEWEN  =     23105.79648321
  -Hartree energ DENC   =    -48781.19575923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1850.52784292
  PAW double counting   =     44082.01896146   -44475.21040758
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6267.84501576
  atomic energy  EATOM  =     29368.81687209
  ---------------------------------------------------
  free energy    TOTEN  =      -785.92395198 eV

  energy without entropy =     -785.92395198  energy(sigma->0) =     -785.92395198


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


  average scaling for gradient   1.0127


 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 -79.1737       2 -78.9491       3 -79.2081       4 -79.3827       5 -80.4205
       6 -79.3803       7 -40.1684       8 -40.0260       9 -40.3177      10 -40.1339
      11 -40.0727      12 -40.3353      13 -40.1127      14 -40.3389      15 -40.1495
      16 -39.9666      17 -40.3222      18 -40.1383      19 -40.2041      20 -40.0731
      21 -40.3318      22 -40.1427      23 -39.9693      24 -40.3266      25 -40.1726
      26 -40.3088      27 -40.1289      28 -40.0772      29 -40.3367      30 -40.1305
      31 -41.0761      32 -57.0311      33 -56.9445      34 -57.2089      35 -56.9796
      36 -56.9679      37 -57.2260      38 -57.0143      39 -57.2219      40 -56.9897
      41 -56.9273      42 -57.2205      43 -56.9897      44 -57.0483      45 -56.9684
      46 -57.2181      47 -56.9940      48 -56.9326      49 -57.2223      50 -57.0349
      51 -57.2048      52 -56.9825      53 -56.9726      54 -57.2274      55 -56.9802
      56 -59.8873      57 -57.3302      58 -59.7976      59 -57.2624      60 -60.0985
      61 -57.5333      62 -59.9064      63 -57.3255      64 -59.8996      65 -57.3251
      66 -60.1657      67 -57.5713      68 -59.9259      69 -57.3715      70 -60.1625
      71 -57.5612      72 -59.9001      73 -57.3240      74 -59.8380      75 -57.2711
      76 -60.1466      77 -57.5581      78 -59.8564      79 -57.2755      80 -78.7824
      81 -78.5159      82 -78.9221      83 -78.8778      84 -78.8491      85 -79.0328
      86 -78.8798      87 -79.0308      88 -78.8737      89 -78.5899      90 -78.9860
      91 -78.7897      92 -78.8933      93 -78.8526      94 -79.0314      95 -78.7805
      96 -78.6157      97 -78.9867      98 -78.6431      99 -78.9198     100 -78.7278
     101 -78.8691     102 -79.0349     103 -78.8727     104 -78.2866     105 -78.4697
     106 -76.5767     107 -78.7794
 
 
 
 E-fermi :  -1.8603     XC(G=0):  -4.0770     alpha+bet : -2.9291


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -47.6544      1.00000
      2     -47.2483      1.00000
      3     -47.2074      1.00000
      4     -47.1274      1.00000
      5     -47.1152      1.00000
      6     -47.0698      1.00000
      7     -47.0520      1.00000
      8     -47.0400      1.00000
      9     -47.0220      1.00000
     10     -47.0161      1.00000
     11     -47.0012      1.00000
     12     -46.9561      1.00000
     13     -46.9378      1.00000
     14     -46.6866      1.00000
     15     -46.6168      1.00000
     16     -46.5031      1.00000
     17     -46.4660      1.00000
     18     -46.4377      1.00000
     19     -25.5187      1.00000
     20     -25.4465      1.00000
     21     -25.3905      1.00000
     22     -25.3094      1.00000
     23     -25.3077      1.00000
     24     -25.2449      1.00000
     25     -25.1878      1.00000
     26     -25.1713      1.00000
     27     -25.1650      1.00000
     28     -25.1161      1.00000
     29     -25.0587      1.00000
     30     -25.0020      1.00000
     31     -23.2416      1.00000
     32     -23.1783      1.00000
     33     -23.1196      1.00000
     34     -23.1175      1.00000
     35     -23.0568      1.00000
     36     -22.9870      1.00000
     37     -22.9776      1.00000
     38     -22.9654      1.00000
     39     -22.9589      1.00000
     40     -22.8618      1.00000
     41     -22.8339      1.00000
     42     -22.7918      1.00000
     43     -21.2322      1.00000
     44     -21.0449      1.00000
     45     -20.5640      1.00000
     46     -20.4319      1.00000
     47     -19.7832      1.00000
     48     -19.7691      1.00000
     49     -19.5857      1.00000
     50     -19.5297      1.00000
     51     -19.5266      1.00000
     52     -19.5217      1.00000
     53     -17.5014      1.00000
     54     -17.4652      1.00000
     55     -17.2794      1.00000
     56     -17.2347      1.00000
     57     -17.2226      1.00000
     58     -17.2048      1.00000
     59     -16.8607      1.00000
     60     -16.8505      1.00000
     61     -16.6757      1.00000
     62     -16.6144      1.00000
     63     -16.6128      1.00000
     64     -16.6084      1.00000
     65     -14.8592      1.00000
     66     -14.7337      1.00000
     67     -14.6126      1.00000
     68     -14.5381      1.00000
     69     -14.5054      1.00000
     70     -14.4744      1.00000
     71     -13.3569      1.00000
     72     -13.3345      1.00000
     73     -13.1659      1.00000
     74     -13.1134      1.00000
     75     -13.0970      1.00000
     76     -13.0920      1.00000
     77     -13.0101      1.00000
     78     -12.6566      1.00000
     79     -12.6117      1.00000
     80     -12.5288      1.00000
     81     -12.4652      1.00000
     82     -12.4338      1.00000
     83     -12.0995      1.00000
     84     -11.9715      1.00000
     85     -11.8663      1.00000
     86     -11.7954      1.00000
     87     -11.7551      1.00000
     88     -11.7341      1.00000
     89     -11.2617      1.00000
     90     -11.1269      1.00000
     91     -11.1173      1.00000
     92     -11.1123      1.00000
     93     -11.0673      1.00000
     94     -10.9467      1.00000
     95     -10.8641      1.00000
     96     -10.8384      1.00000
     97     -10.7633      1.00000
     98     -10.6532      1.00000
     99     -10.5787      1.00000
    100     -10.5581      1.00000
    101     -10.5296      1.00000
    102     -10.4050      1.00000
    103     -10.3952      1.00000
    104     -10.3153      1.00000
    105     -10.2669      1.00000
    106     -10.2244      1.00000
    107     -10.1648      1.00000
    108     -10.1147      1.00000
    109      -9.9993      1.00000
    110      -9.9521      1.00000
    111      -9.8804      1.00000
    112      -9.8603      1.00000
    113      -9.6845      1.00000
    114      -9.5987      1.00000
    115      -9.3906      1.00000
    116      -9.3492      1.00000
    117      -9.3096      1.00000
    118      -9.2662      1.00000
    119      -9.1994      1.00000
    120      -9.1571      1.00000
    121      -9.1435      1.00000
    122      -9.1205      1.00000
    123      -9.1040      1.00000
    124      -9.0934      1.00000
    125      -9.0462      1.00000
    126      -8.9865      1.00000
    127      -8.9803      1.00000
    128      -8.9488      1.00000
    129      -8.9224      1.00000
    130      -8.9058      1.00000
    131      -8.8919      1.00000
    132      -8.8878      1.00000
    133      -8.8447      1.00000
    134      -8.8194      1.00000
    135      -8.8100      1.00000
    136      -8.7571      1.00000
    137      -8.5622      1.00000
    138      -8.5532      1.00000
    139      -8.4416      1.00000
    140      -8.3901      1.00000
    141      -8.3238      1.00000
    142      -8.3220      1.00000
    143      -8.3053      1.00000
    144      -8.3003      1.00000
    145      -8.2339      1.00000
    146      -8.0000      1.00000
    147      -7.9575      1.00000
    148      -7.7977      1.00000
    149      -7.7236      1.00000
    150      -7.6333      1.00000
    151      -7.4912      1.00000
    152      -7.4520      1.00000
    153      -7.4181      1.00000
    154      -7.3689      1.00000
    155      -7.3067      1.00000
    156      -7.2081      1.00000
    157      -7.1684      1.00000
    158      -7.1579      1.00000
    159      -7.0164      1.00000
    160      -6.8478      1.00000
    161      -6.8452      1.00000
    162      -6.7834      1.00000
    163      -6.6708      1.00000
    164      -6.6628      1.00000
    165      -6.6005      1.00000
    166      -6.5884      1.00000
    167      -6.5747      1.00000
    168      -6.5595      1.00000
    169      -6.5417      1.00000
    170      -6.5310      1.00000
    171      -6.4975      1.00000
    172      -6.4295      1.00000
    173      -6.3619      1.00000
    174      -6.3274      1.00000
    175      -6.2867      1.00000
    176      -6.2826      1.00000
    177      -6.2786      1.00000
    178      -6.1991      1.00000
    179      -6.1934      1.00000
    180      -6.0875      1.00000
    181      -6.0524      1.00000
    182      -5.9837      1.00000
    183      -5.9136      1.00000
    184      -5.8579      1.00000
    185      -5.8130      1.00000
    186      -5.7169      1.00000
    187      -5.7011      1.00000
    188      -5.6072      1.00000
    189      -5.5946      1.00000
    190      -5.5893      1.00000
    191      -5.4690      1.00000
    192      -5.4336      1.00000
    193      -5.4108      1.00000
    194      -5.3541      1.00000
    195      -5.3418      1.00000
    196      -5.3010      1.00000
    197      -5.2656      1.00000
    198      -5.2532      1.00000
    199      -5.1883      1.00000
    200      -5.1516      1.00000
    201      -5.1322      1.00000
    202      -5.1031      1.00000
    203      -5.0762      1.00000
    204      -5.0618      1.00000
    205      -5.0074      1.00000
    206      -4.9142      1.00000
    207      -4.8699      1.00000
    208      -4.8074      1.00000
    209      -4.7913      1.00000
    210      -4.7669      1.00000
    211      -4.7335      1.00000
    212      -4.6755      1.00000
    213      -4.5926      1.00000
    214      -4.5757      1.00000
    215      -4.5560      1.00000
    216      -4.5356      1.00000
    217      -4.5227      1.00000
    218      -4.4958      1.00000
    219      -4.4703      1.00000
    220      -4.1057      1.00000
    221      -3.6817      1.00000
    222      -3.5214      1.00000
    223      -3.4662      1.00000
    224      -3.4313      1.00000
    225      -3.3651      1.00000
    226      -3.3544      1.00000
    227      -3.3333      1.00000
    228      -3.2506      1.00000
    229      -2.9930      1.00000
    230      -2.9010      1.00000
    231      -2.7603      1.00000
    232      -2.7382      1.00000
    233      -2.5436      1.00000
    234      -2.4013      1.00000
    235      -2.3472      1.00000
    236      -2.0172      1.00000
    237      -1.6615      0.00000
    238      -1.5458      0.00000
    239      -1.5388      0.00000
    240      -1.4882      0.00000
    241      -1.0857      0.00000
    242      -0.9727      0.00000
    243      -0.8555      0.00000
    244      -0.8187      0.00000
    245      -0.7582      0.00000
    246      -0.7415      0.00000
    247      -0.6824      0.00000
    248      -0.6388      0.00000
    249      -0.5754      0.00000
    250      -0.5085      0.00000
    251      -0.3388      0.00000
    252      -0.2202      0.00000
    253      -0.2113      0.00000
    254      -0.1689      0.00000
    255       0.4158      0.00000
    256       0.4258      0.00000
    257       0.5932      0.00000
    258       0.6355      0.00000
    259       0.6415      0.00000
    260       0.6848      0.00000
    261       0.7074      0.00000
    262       0.7101      0.00000
    263       0.7275      0.00000
    264       0.7761      0.00000
    265       1.0457      0.00000
    266       1.0821      0.00000
    267       1.0978      0.00000
    268       1.1211      0.00000
    269       1.2102      0.00000
    270       1.5141      0.00000
    271       1.7472      0.00000
    272       1.8712      0.00000
    273       2.0049      0.00000
    274       2.0526      0.00000
    275       2.1253      0.00000
    276       2.1872      0.00000
    277       2.2370      0.00000
    278       2.2525      0.00000
    279       2.3382      0.00000
    280       2.3559      0.00000
    281       2.4189      0.00000
    282       2.4820      0.00000
    283       2.5720      0.00000
    284       2.6505      0.00000
    285       2.6780      0.00000
    286       2.6949      0.00000
    287       2.7051      0.00000
    288       2.7248      0.00000
    289       2.7365      0.00000
    290       2.8714      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -47.6544      1.00000
      2     -47.2483      1.00000
      3     -47.2074      1.00000
      4     -47.1274      1.00000
      5     -47.1152      1.00000
      6     -47.0698      1.00000
      7     -47.0520      1.00000
      8     -47.0400      1.00000
      9     -47.0220      1.00000
     10     -47.0161      1.00000
     11     -47.0012      1.00000
     12     -46.9561      1.00000
     13     -46.9378      1.00000
     14     -46.6866      1.00000
     15     -46.6168      1.00000
     16     -46.5031      1.00000
     17     -46.4660      1.00000
     18     -46.4377      1.00000
     19     -25.5187      1.00000
     20     -25.4465      1.00000
     21     -25.3905      1.00000
     22     -25.3094      1.00000
     23     -25.3077      1.00000
     24     -25.2449      1.00000
     25     -25.1878      1.00000
     26     -25.1712      1.00000
     27     -25.1650      1.00000
     28     -25.1161      1.00000
     29     -25.0587      1.00000
     30     -25.0020      1.00000
     31     -23.2415      1.00000
     32     -23.1783      1.00000
     33     -23.1196      1.00000
     34     -23.1174      1.00000
     35     -23.0568      1.00000
     36     -22.9870      1.00000
     37     -22.9776      1.00000
     38     -22.9654      1.00000
     39     -22.9589      1.00000
     40     -22.8618      1.00000
     41     -22.8339      1.00000
     42     -22.7918      1.00000
     43     -21.2322      1.00000
     44     -21.0449      1.00000
     45     -20.5640      1.00000
     46     -20.4319      1.00000
     47     -19.7832      1.00000
     48     -19.7691      1.00000
     49     -19.5857      1.00000
     50     -19.5293      1.00000
     51     -19.5271      1.00000
     52     -19.5217      1.00000
     53     -17.5009      1.00000
     54     -17.4651      1.00000
     55     -17.2780      1.00000
     56     -17.2344      1.00000
     57     -17.2250      1.00000
     58     -17.2050      1.00000
     59     -16.8607      1.00000
     60     -16.8505      1.00000
     61     -16.6757      1.00000
     62     -16.6139      1.00000
     63     -16.6132      1.00000
     64     -16.6086      1.00000
     65     -14.8474      1.00000
     66     -14.7334      1.00000
     67     -14.5948      1.00000
     68     -14.5720      1.00000
     69     -14.5059      1.00000
     70     -14.4759      1.00000
     71     -13.3588      1.00000
     72     -13.3346      1.00000
     73     -13.1652      1.00000
     74     -13.1184      1.00000
     75     -13.1037      1.00000
     76     -13.0923      1.00000
     77     -12.9352      1.00000
     78     -12.6598      1.00000
     79     -12.6485      1.00000
     80     -12.5721      1.00000
     81     -12.4641      1.00000
     82     -12.4359      1.00000
     83     -12.0562      1.00000
     84     -11.9712      1.00000
     85     -11.8532      1.00000
     86     -11.8252      1.00000
     87     -11.7589      1.00000
     88     -11.7347      1.00000
     89     -11.2677      1.00000
     90     -11.2085      1.00000
     91     -11.1498      1.00000
     92     -11.0998      1.00000
     93     -10.8933      1.00000
     94     -10.8808      1.00000
     95     -10.8618      1.00000
     96     -10.8157      1.00000
     97     -10.7539      1.00000
     98     -10.7031      1.00000
     99     -10.6821      1.00000
    100     -10.6415      1.00000
    101     -10.5814      1.00000
    102     -10.4073      1.00000
    103     -10.2879      1.00000
    104     -10.2575      1.00000
    105     -10.2446      1.00000
    106     -10.2295      1.00000
    107     -10.1378      1.00000
    108     -10.1293      1.00000
    109     -10.0333      1.00000
    110      -9.9579      1.00000
    111      -9.8998      1.00000
    112      -9.8844      1.00000
    113      -9.6832      1.00000
    114      -9.5984      1.00000
    115      -9.3840      1.00000
    116      -9.3318      1.00000
    117      -9.2846      1.00000
    118      -9.2774      1.00000
    119      -9.2202      1.00000
    120      -9.1847      1.00000
    121      -9.1509      1.00000
    122      -9.1150      1.00000
    123      -9.0906      1.00000
    124      -9.0795      1.00000
    125      -9.0361      1.00000
    126      -8.9803      1.00000
    127      -8.9698      1.00000
    128      -8.9390      1.00000
    129      -8.9235      1.00000
    130      -8.9177      1.00000
    131      -8.8978      1.00000
    132      -8.8731      1.00000
    133      -8.8365      1.00000
    134      -8.8308      1.00000
    135      -8.8198      1.00000
    136      -8.7803      1.00000
    137      -8.5623      1.00000
    138      -8.5533      1.00000
    139      -8.4281      1.00000
    140      -8.3893      1.00000
    141      -8.3257      1.00000
    142      -8.3190      1.00000
    143      -8.3165      1.00000
    144      -8.3052      1.00000
    145      -8.2041      1.00000
    146      -8.0986      1.00000
    147      -7.8985      1.00000
    148      -7.7855      1.00000
    149      -7.6621      1.00000
    150      -7.6043      1.00000
    151      -7.5501      1.00000
    152      -7.5150      1.00000
    153      -7.4133      1.00000
    154      -7.3287      1.00000
    155      -7.3024      1.00000
    156      -7.2018      1.00000
    157      -7.1778      1.00000
    158      -7.1272      1.00000
    159      -7.0856      1.00000
    160      -6.8438      1.00000
    161      -6.8376      1.00000
    162      -6.7635      1.00000
    163      -6.6621      1.00000
    164      -6.6339      1.00000
    165      -6.6133      1.00000
    166      -6.5963      1.00000
    167      -6.5842      1.00000
    168      -6.5614      1.00000
    169      -6.5432      1.00000
    170      -6.5324      1.00000
    171      -6.5079      1.00000
    172      -6.4319      1.00000
    173      -6.3663      1.00000
    174      -6.3410      1.00000
    175      -6.2985      1.00000
    176      -6.2866      1.00000
    177      -6.2496      1.00000
    178      -6.2030      1.00000
    179      -6.1652      1.00000
    180      -6.0854      1.00000
    181      -6.0667      1.00000
    182      -5.9840      1.00000
    183      -5.9107      1.00000
    184      -5.8586      1.00000
    185      -5.8173      1.00000
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    188      -5.6077      1.00000
    189      -5.5980      1.00000
    190      -5.5898      1.00000
    191      -5.4630      1.00000
    192      -5.4299      1.00000
    193      -5.4057      1.00000
    194      -5.3648      1.00000
    195      -5.3459      1.00000
    196      -5.3164      1.00000
    197      -5.2566      1.00000
    198      -5.2437      1.00000
    199      -5.1789      1.00000
    200      -5.1477      1.00000
    201      -5.1400      1.00000
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    225      -3.4169      1.00000
    226      -3.3612      1.00000
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    268       1.1478      0.00000
    269       1.3269      0.00000
    270       1.3935      0.00000
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    272       1.7763      0.00000
    273       1.8083      0.00000
    274       1.9042      0.00000
    275       1.9749      0.00000
    276       2.0759      0.00000
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    280       2.4278      0.00000
    281       2.5384      0.00000
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    287       2.8412      0.00000
    288       2.8598      0.00000
    289       2.8702      0.00000
    290       2.8965      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
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      2     -47.2483      1.00000
      3     -47.2074      1.00000
      4     -47.1274      1.00000
      5     -47.1152      1.00000
      6     -47.0698      1.00000
      7     -47.0520      1.00000
      8     -47.0400      1.00000
      9     -47.0220      1.00000
     10     -47.0161      1.00000
     11     -47.0012      1.00000
     12     -46.9561      1.00000
     13     -46.9378      1.00000
     14     -46.6866      1.00000
     15     -46.6168      1.00000
     16     -46.5031      1.00000
     17     -46.4660      1.00000
     18     -46.4377      1.00000
     19     -25.5187      1.00000
     20     -25.4465      1.00000
     21     -25.3904      1.00000
     22     -25.3095      1.00000
     23     -25.3076      1.00000
     24     -25.2449      1.00000
     25     -25.1878      1.00000
     26     -25.1712      1.00000
     27     -25.1650      1.00000
     28     -25.1161      1.00000
     29     -25.0587      1.00000
     30     -25.0020      1.00000
     31     -23.2415      1.00000
     32     -23.1783      1.00000
     33     -23.1196      1.00000
     34     -23.1174      1.00000
     35     -23.0568      1.00000
     36     -22.9870      1.00000
     37     -22.9776      1.00000
     38     -22.9654      1.00000
     39     -22.9589      1.00000
     40     -22.8618      1.00000
     41     -22.8339      1.00000
     42     -22.7918      1.00000
     43     -21.2322      1.00000
     44     -21.0449      1.00000
     45     -20.5640      1.00000
     46     -20.4319      1.00000
     47     -19.7832      1.00000
     48     -19.7691      1.00000
     49     -19.5857      1.00000
     50     -19.5298      1.00000
     51     -19.5266      1.00000
     52     -19.5217      1.00000
     53     -17.5003      1.00000
     54     -17.4650      1.00000
     55     -17.2802      1.00000
     56     -17.2353      1.00000
     57     -17.2226      1.00000
     58     -17.2049      1.00000
     59     -16.8607      1.00000
     60     -16.8505      1.00000
     61     -16.6757      1.00000
     62     -16.6144      1.00000
     63     -16.6128      1.00000
     64     -16.6085      1.00000
     65     -14.8366      1.00000
     66     -14.7331      1.00000
     67     -14.6414      1.00000
     68     -14.5387      1.00000
     69     -14.5055      1.00000
     70     -14.4746      1.00000
     71     -13.3595      1.00000
     72     -13.3347      1.00000
     73     -13.1724      1.00000
     74     -13.1203      1.00000
     75     -13.0983      1.00000
     76     -13.0922      1.00000
     77     -12.8568      1.00000
     78     -12.7867      1.00000
     79     -12.6544      1.00000
     80     -12.5166      1.00000
     81     -12.4650      1.00000
     82     -12.4340      1.00000
     83     -12.0457      1.00000
     84     -11.9710      1.00000
     85     -11.8801      1.00000
     86     -11.8064      1.00000
     87     -11.7579      1.00000
     88     -11.7339      1.00000
     89     -11.2922      1.00000
     90     -11.2142      1.00000
     91     -11.0816      1.00000
     92     -11.0766      1.00000
     93     -10.9273      1.00000
     94     -10.9012      1.00000
     95     -10.8776      1.00000
     96     -10.8567      1.00000
     97     -10.7331      1.00000
     98     -10.6841      1.00000
     99     -10.6798      1.00000
    100     -10.6554      1.00000
    101     -10.5504      1.00000
    102     -10.4191      1.00000
    103     -10.2785      1.00000
    104     -10.2767      1.00000
    105     -10.2575      1.00000
    106     -10.2422      1.00000
    107     -10.1284      1.00000
    108     -10.0755      1.00000
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    110     -10.0084      1.00000
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    114      -9.6012      1.00000
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    142      -8.3231      1.00000
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    150      -7.6544      1.00000
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    221      -3.5552      1.00000
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    224      -3.4656      1.00000
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    266       1.0496      0.00000
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    268       1.2102      0.00000
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    280       2.4480      0.00000
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    287       2.8414      0.00000
    288       2.8640      0.00000
    289       2.8982      0.00000
    290       2.9351      0.00000

 k-point     4 :       0.5000    0.5000   -0.0000
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      1     -47.6544      1.00000
      2     -47.2483      1.00000
      3     -47.2074      1.00000
      4     -47.1274      1.00000
      5     -47.1152      1.00000
      6     -47.0698      1.00000
      7     -47.0520      1.00000
      8     -47.0400      1.00000
      9     -47.0220      1.00000
     10     -47.0161      1.00000
     11     -47.0012      1.00000
     12     -46.9561      1.00000
     13     -46.9378      1.00000
     14     -46.6866      1.00000
     15     -46.6168      1.00000
     16     -46.5031      1.00000
     17     -46.4660      1.00000
     18     -46.4377      1.00000
     19     -25.5187      1.00000
     20     -25.4465      1.00000
     21     -25.3905      1.00000
     22     -25.3094      1.00000
     23     -25.3077      1.00000
     24     -25.2448      1.00000
     25     -25.1877      1.00000
     26     -25.1712      1.00000
     27     -25.1650      1.00000
     28     -25.1161      1.00000
     29     -25.0587      1.00000
     30     -25.0020      1.00000
     31     -23.2415      1.00000
     32     -23.1783      1.00000
     33     -23.1196      1.00000
     34     -23.1174      1.00000
     35     -23.0568      1.00000
     36     -22.9870      1.00000
     37     -22.9776      1.00000
     38     -22.9654      1.00000
     39     -22.9589      1.00000
     40     -22.8618      1.00000
     41     -22.8339      1.00000
     42     -22.7918      1.00000
     43     -21.2322      1.00000
     44     -21.0449      1.00000
     45     -20.5640      1.00000
     46     -20.4319      1.00000
     47     -19.7832      1.00000
     48     -19.7691      1.00000
     49     -19.5857      1.00000
     50     -19.5293      1.00000
     51     -19.5271      1.00000
     52     -19.5217      1.00000
     53     -17.5008      1.00000
     54     -17.4651      1.00000
     55     -17.2785      1.00000
     56     -17.2338      1.00000
     57     -17.2252      1.00000
     58     -17.2049      1.00000
     59     -16.8607      1.00000
     60     -16.8505      1.00000
     61     -16.6757      1.00000
     62     -16.6139      1.00000
     63     -16.6131      1.00000
     64     -16.6086      1.00000
     65     -14.8461      1.00000
     66     -14.7334      1.00000
     67     -14.6081      1.00000
     68     -14.5597      1.00000
     69     -14.5064      1.00000
     70     -14.4756      1.00000
     71     -13.3587      1.00000
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     73     -13.1691      1.00000
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     75     -13.1060      1.00000
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     77     -12.9312      1.00000
     78     -12.6753      1.00000
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     84     -11.9712      1.00000
     85     -11.8638      1.00000
     86     -11.8143      1.00000
     87     -11.7598      1.00000
     88     -11.7349      1.00000
     89     -11.2690      1.00000
     90     -11.2166      1.00000
     91     -11.1378      1.00000
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     95     -10.8366      1.00000
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    188      -5.6083      1.00000
    189      -5.5963      1.00000
    190      -5.5898      1.00000
    191      -5.4624      1.00000
    192      -5.4304      1.00000
    193      -5.4055      1.00000
    194      -5.3657      1.00000
    195      -5.3463      1.00000
    196      -5.3128      1.00000
    197      -5.2597      1.00000
    198      -5.2435      1.00000
    199      -5.1791      1.00000
    200      -5.1542      1.00000
    201      -5.1347      1.00000
    202      -5.0832      1.00000
    203      -5.0688      1.00000
    204      -5.0456      1.00000
    205      -4.9889      1.00000
    206      -4.9353      1.00000
    207      -4.8638      1.00000
    208      -4.8128      1.00000
    209      -4.8015      1.00000
    210      -4.7646      1.00000
    211      -4.7290      1.00000
    212      -4.7103      1.00000
    213      -4.5913      1.00000
    214      -4.5742      1.00000
    215      -4.5610      1.00000
    216      -4.5342      1.00000
    217      -4.5187      1.00000
    218      -4.5022      1.00000
    219      -4.4881      1.00000
    220      -4.1130      1.00000
    221      -3.5879      1.00000
    222      -3.5090      1.00000
    223      -3.4660      1.00000
    224      -3.4381      1.00000
    225      -3.4241      1.00000
    226      -3.3588      1.00000
    227      -3.3543      1.00000
    228      -3.2493      1.00000
    229      -2.9728      1.00000
    230      -2.9166      1.00000
    231      -2.7534      1.00000
    232      -2.7359      1.00000
    233      -2.5436      1.00000
    234      -2.4083      1.00000
    235      -2.3447      1.00000
    236      -2.0170      1.00000
    237      -1.6613      0.00000
    238      -1.5456      0.00000
    239      -1.5378      0.00000
    240      -1.4897      0.00000
    241      -1.0702      0.00000
    242      -0.9692      0.00000
    243      -0.8426      0.00000
    244      -0.8141      0.00000
    245      -0.7750      0.00000
    246      -0.7673      0.00000
    247      -0.6757      0.00000
    248      -0.6384      0.00000
    249      -0.5574      0.00000
    250      -0.5367      0.00000
    251      -0.3205      0.00000
    252      -0.2426      0.00000
    253      -0.2031      0.00000
    254      -0.1807      0.00000
    255       0.4178      0.00000
    256       0.4297      0.00000
    257       0.6027      0.00000
    258       0.6391      0.00000
    259       0.6640      0.00000
    260       0.6667      0.00000
    261       0.6757      0.00000
    262       0.7111      0.00000
    263       0.7740      0.00000
    264       0.8130      0.00000
    265       1.0344      0.00000
    266       1.0852      0.00000
    267       1.1021      0.00000
    268       1.1683      0.00000
    269       1.3431      0.00000
    270       1.3758      0.00000
    271       1.7391      0.00000
    272       1.7804      0.00000
    273       1.8096      0.00000
    274       1.9019      0.00000
    275       1.9968      0.00000
    276       2.0418      0.00000
    277       2.2188      0.00000
    278       2.2728      0.00000
    279       2.2753      0.00000
    280       2.4417      0.00000
    281       2.5396      0.00000
    282       2.6057      0.00000
    283       2.6663      0.00000
    284       2.6958      0.00000
    285       2.7053      0.00000
    286       2.7768      0.00000
    287       2.8249      0.00000
    288       2.8698      0.00000
    289       2.8770      0.00000
    290       2.8860      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -47.4852      1.00000
      2     -46.1787      1.00000
      3     -46.1472      1.00000
      4     -44.3335      1.00000
      5     -44.3133      1.00000
      6     -44.3058      1.00000
      7     -44.2628      1.00000
      8     -44.2307      1.00000
      9     -44.2198      1.00000
     10     -44.1340      1.00000
     11     -44.0993      1.00000
     12     -44.0270      1.00000
     13     -44.0005      1.00000
     14     -43.9898      1.00000
     15     -43.9368      1.00000
     16     -43.9222      1.00000
     17     -43.9141      1.00000
     18     -43.7444      1.00000
     19     -25.5043      1.00000
     20     -25.4301      1.00000
     21     -25.3782      1.00000
     22     -25.2967      1.00000
     23     -25.2923      1.00000
     24     -25.2318      1.00000
     25     -25.1776      1.00000
     26     -25.1545      1.00000
     27     -25.1521      1.00000
     28     -25.0988      1.00000
     29     -25.0446      1.00000
     30     -24.9877      1.00000
     31     -23.2361      1.00000
     32     -23.1751      1.00000
     33     -23.1181      1.00000
     34     -23.1054      1.00000
     35     -23.0545      1.00000
     36     -22.9770      1.00000
     37     -22.9664      1.00000
     38     -22.9588      1.00000
     39     -22.9459      1.00000
     40     -22.8571      1.00000
     41     -22.8311      1.00000
     42     -22.7876      1.00000
     43     -21.2028      1.00000
     44     -20.9927      1.00000
     45     -20.5850      1.00000
     46     -20.3494      1.00000
     47     -19.7807      1.00000
     48     -19.7667      1.00000
     49     -19.5849      1.00000
     50     -19.5287      1.00000
     51     -19.5258      1.00000
     52     -19.5211      1.00000
     53     -17.4984      1.00000
     54     -17.4633      1.00000
     55     -17.2793      1.00000
     56     -17.2344      1.00000
     57     -17.2225      1.00000
     58     -17.2054      1.00000
     59     -16.8562      1.00000
     60     -16.8462      1.00000
     61     -16.6739      1.00000
     62     -16.6124      1.00000
     63     -16.6111      1.00000
     64     -16.6066      1.00000
     65     -14.8369      1.00000
     66     -14.7202      1.00000
     67     -14.6044      1.00000
     68     -14.5302      1.00000
     69     -14.4984      1.00000
     70     -14.4688      1.00000
     71     -13.3515      1.00000
     72     -13.3303      1.00000
     73     -13.1626      1.00000
     74     -13.1097      1.00000
     75     -13.0940      1.00000
     76     -13.0892      1.00000
     77     -12.9407      1.00000
     78     -12.6036      1.00000
     79     -12.5754      1.00000
     80     -12.4825      1.00000
     81     -12.4250      1.00000
     82     -12.3957      1.00000
     83     -12.0624      1.00000
     84     -11.9498      1.00000
     85     -11.8477      1.00000
     86     -11.7734      1.00000
     87     -11.7348      1.00000
     88     -11.7169      1.00000
     89     -11.2108      1.00000
     90     -11.0849      1.00000
     91     -11.0587      1.00000
     92     -11.0458      1.00000
     93     -10.9925      1.00000
     94     -10.8712      1.00000
     95     -10.8219      1.00000
     96     -10.7920      1.00000
     97     -10.6754      1.00000
     98     -10.5868      1.00000
     99     -10.5099      1.00000
    100     -10.4682      1.00000
    101     -10.4618      1.00000
    102     -10.3566      1.00000
    103     -10.2797      1.00000
    104     -10.2582      1.00000
    105     -10.1714      1.00000
    106     -10.1655      1.00000
    107     -10.0890      1.00000
    108     -10.0449      1.00000
    109      -9.9545      1.00000
    110      -9.9130      1.00000
    111      -9.8364      1.00000
    112      -9.8200      1.00000
    113      -9.6033      1.00000
    114      -9.4930      1.00000
    115      -9.3273      1.00000
    116      -9.3042      1.00000
    117      -9.2605      1.00000
    118      -9.1813      1.00000
    119      -9.1284      1.00000
    120      -9.1239      1.00000
    121      -9.1114      1.00000
    122      -9.1071      1.00000
    123      -9.0780      1.00000
    124      -9.0306      1.00000
    125      -9.0133      1.00000
    126      -8.9635      1.00000
    127      -8.9549      1.00000
    128      -8.9253      1.00000
    129      -8.9080      1.00000
    130      -8.8770      1.00000
    131      -8.8718      1.00000
    132      -8.8484      1.00000
    133      -8.8224      1.00000
    134      -8.8091      1.00000
    135      -8.7987      1.00000
    136      -8.7015      1.00000
    137      -8.5604      1.00000
    138      -8.5517      1.00000
    139      -8.3881      1.00000
    140      -8.3234      1.00000
    141      -8.3174      1.00000
    142      -8.3025      1.00000
    143      -8.2610      1.00000
    144      -8.1084      1.00000
    145      -8.0005      1.00000
    146      -7.8762      1.00000
    147      -7.7557      1.00000
    148      -7.6961      1.00000
    149      -7.6490      1.00000
    150      -7.5854      1.00000
    151      -7.4752      1.00000
    152      -7.3724      1.00000
    153      -7.3031      1.00000
    154      -7.2806      1.00000
    155      -7.1921      1.00000
    156      -7.1427      1.00000
    157      -7.1180      1.00000
    158      -7.1079      1.00000
    159      -6.9966      1.00000
    160      -6.7935      1.00000
    161      -6.7496      1.00000
    162      -6.6633      1.00000
    163      -6.5370      1.00000
    164      -6.5346      1.00000
    165      -6.5213      1.00000
    166      -6.4443      1.00000
    167      -6.4095      1.00000
    168      -6.3666      1.00000
    169      -6.3629      1.00000
    170      -6.3291      1.00000
    171      -6.2816      1.00000
    172      -6.2728      1.00000
    173      -6.2677      1.00000
    174      -6.2270      1.00000
    175      -6.1502      1.00000
    176      -6.1413      1.00000
    177      -6.1090      1.00000
    178      -5.9994      1.00000
    179      -5.9852      1.00000
    180      -5.9537      1.00000
    181      -5.8763      1.00000
    182      -5.8374      1.00000
    183      -5.7760      1.00000
    184      -5.7414      1.00000
    185      -5.7061      1.00000
    186      -5.6263      1.00000
    187      -5.5833      1.00000
    188      -5.5539      1.00000
    189      -5.5523      1.00000
    190      -5.5080      1.00000
    191      -5.4167      1.00000
    192      -5.4012      1.00000
    193      -5.3753      1.00000
    194      -5.3191      1.00000
    195      -5.2806      1.00000
    196      -5.2449      1.00000
    197      -5.2147      1.00000
    198      -5.0921      1.00000
    199      -5.0905      1.00000
    200      -5.0797      1.00000
    201      -5.0433      1.00000
    202      -4.9966      1.00000
    203      -4.9870      1.00000
    204      -4.9657      1.00000
    205      -4.9082      1.00000
    206      -4.8327      1.00000
    207      -4.8095      1.00000
    208      -4.7924      1.00000
    209      -4.7494      1.00000
    210      -4.7418      1.00000
    211      -4.7191      1.00000
    212      -4.6397      1.00000
    213      -4.5822      1.00000
    214      -4.5652      1.00000
    215      -4.5468      1.00000
    216      -4.5135      1.00000
    217      -4.4948      1.00000
    218      -4.4613      1.00000
    219      -4.3498      1.00000
    220      -3.6069      1.00000
    221      -2.3466      1.00000
    222      -1.6818      0.00000
    223      -1.4788      0.00000
    224      -1.4382      0.00000
    225      -1.1736      0.00000
    226      -1.1038      0.00000
    227      -1.0531      0.00000
    228      -0.8735      0.00000
    229      -0.8510      0.00000
    230      -0.7980      0.00000
    231      -0.7389      0.00000
    232      -0.5896      0.00000
    233      -0.5584      0.00000
    234      -0.5338      0.00000
    235      -0.5276      0.00000
    236      -0.3468      0.00000
    237      -0.2952      0.00000
    238      -0.1603      0.00000
    239      -0.0535      0.00000
    240      -0.0038      0.00000
    241       0.0494      0.00000
    242       0.1022      0.00000
    243       0.1082      0.00000
    244       0.1182      0.00000
    245       0.2336      0.00000
    246       0.2616      0.00000
    247       0.4355      0.00000
    248       0.4598      0.00000
    249       0.5275      0.00000
    250       0.6086      0.00000
    251       0.6556      0.00000
    252       0.6650      0.00000
    253       0.6956      0.00000
    254       0.7174      0.00000
    255       0.7774      0.00000
    256       0.9417      0.00000
    257       0.9746      0.00000
    258       0.9872      0.00000
    259       1.0075      0.00000
    260       1.0325      0.00000
    261       1.1238      0.00000
    262       1.1490      0.00000
    263       1.1865      0.00000
    264       1.2388      0.00000
    265       1.3333      0.00000
    266       1.3580      0.00000
    267       1.3993      0.00000
    268       1.4395      0.00000
    269       1.5207      0.00000
    270       1.8418      0.00000
    271       1.9362      0.00000
    272       1.9730      0.00000
    273       2.0541      0.00000
    274       2.1317      0.00000
    275       2.2090      0.00000
    276       2.2268      0.00000
    277       2.2428      0.00000
    278       2.2999      0.00000
    279       2.3498      0.00000
    280       2.3644      0.00000
    281       2.4384      0.00000
    282       2.5618      0.00000
    283       2.6295      0.00000
    284       2.7099      0.00000
    285       2.7309      0.00000
    286       2.7379      0.00000
    287       2.7628      0.00000
    288       2.7823      0.00000
    289       2.8010      0.00000
    290       2.9820      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -47.4852      1.00000
      2     -46.1786      1.00000
      3     -46.1472      1.00000
      4     -44.3335      1.00000
      5     -44.3133      1.00000
      6     -44.3058      1.00000
      7     -44.2628      1.00000
      8     -44.2307      1.00000
      9     -44.2198      1.00000
     10     -44.1340      1.00000
     11     -44.0993      1.00000
     12     -44.0270      1.00000
     13     -44.0005      1.00000
     14     -43.9898      1.00000
     15     -43.9368      1.00000
     16     -43.9222      1.00000
     17     -43.9141      1.00000
     18     -43.7444      1.00000
     19     -25.5043      1.00000
     20     -25.4301      1.00000
     21     -25.3782      1.00000
     22     -25.2967      1.00000
     23     -25.2923      1.00000
     24     -25.2317      1.00000
     25     -25.1776      1.00000
     26     -25.1544      1.00000
     27     -25.1521      1.00000
     28     -25.0988      1.00000
     29     -25.0446      1.00000
     30     -24.9877      1.00000
     31     -23.2360      1.00000
     32     -23.1751      1.00000
     33     -23.1181      1.00000
     34     -23.1054      1.00000
     35     -23.0545      1.00000
     36     -22.9770      1.00000
     37     -22.9665      1.00000
     38     -22.9587      1.00000
     39     -22.9459      1.00000
     40     -22.8571      1.00000
     41     -22.8311      1.00000
     42     -22.7876      1.00000
     43     -21.2028      1.00000
     44     -20.9927      1.00000
     45     -20.5850      1.00000
     46     -20.3494      1.00000
     47     -19.7807      1.00000
     48     -19.7667      1.00000
     49     -19.5849      1.00000
     50     -19.5282      1.00000
     51     -19.5263      1.00000
     52     -19.5211      1.00000
     53     -17.4979      1.00000
     54     -17.4633      1.00000
     55     -17.2779      1.00000
     56     -17.2339      1.00000
     57     -17.2249      1.00000
     58     -17.2055      1.00000
     59     -16.8562      1.00000
     60     -16.8462      1.00000
     61     -16.6739      1.00000
     62     -16.6118      1.00000
     63     -16.6116      1.00000
     64     -16.6068      1.00000
     65     -14.8265      1.00000
     66     -14.7199      1.00000
     67     -14.5876      1.00000
     68     -14.5607      1.00000
     69     -14.4993      1.00000
     70     -14.4699      1.00000
     71     -13.3529      1.00000
     72     -13.3304      1.00000
     73     -13.1620      1.00000
     74     -13.1125      1.00000
     75     -13.1002      1.00000
     76     -13.0894      1.00000
     77     -12.8700      1.00000
     78     -12.6145      1.00000
     79     -12.5984      1.00000
     80     -12.5303      1.00000
     81     -12.4262      1.00000
     82     -12.3965      1.00000
     83     -12.0267      1.00000
     84     -11.9494      1.00000
     85     -11.8310      1.00000
     86     -11.7967      1.00000
     87     -11.7404      1.00000
     88     -11.7169      1.00000
     89     -11.2146      1.00000
     90     -11.1489      1.00000
     91     -11.0941      1.00000
     92     -11.0364      1.00000
     93     -10.8345      1.00000
     94     -10.8225      1.00000
     95     -10.8188      1.00000
     96     -10.7594      1.00000
     97     -10.6683      1.00000
     98     -10.6178      1.00000
     99     -10.6124      1.00000
    100     -10.5801      1.00000
    101     -10.5076      1.00000
    102     -10.2969      1.00000
    103     -10.2264      1.00000
    104     -10.1886      1.00000
    105     -10.1678      1.00000
    106     -10.1536      1.00000
    107     -10.0742      1.00000
    108     -10.0626      1.00000
    109      -9.9855      1.00000
    110      -9.9121      1.00000
    111      -9.8593      1.00000
    112      -9.8395      1.00000
    113      -9.6014      1.00000
    114      -9.4969      1.00000
    115      -9.3203      1.00000
    116      -9.2887      1.00000
    117      -9.2326      1.00000
    118      -9.2005      1.00000
    119      -9.1565      1.00000
    120      -9.1265      1.00000
    121      -9.1166      1.00000
    122      -9.1044      1.00000
    123      -9.0707      1.00000
    124      -9.0236      1.00000
    125      -9.0045      1.00000
    126      -8.9518      1.00000
    127      -8.9311      1.00000
    128      -8.9150      1.00000
    129      -8.9072      1.00000
    130      -8.8973      1.00000
    131      -8.8764      1.00000
    132      -8.8592      1.00000
    133      -8.8294      1.00000
    134      -8.8111      1.00000
    135      -8.7857      1.00000
    136      -8.7223      1.00000
    137      -8.5606      1.00000
    138      -8.5518      1.00000
    139      -8.3871      1.00000
    140      -8.3214      1.00000
    141      -8.3162      1.00000
    142      -8.3099      1.00000
    143      -8.2545      1.00000
    144      -8.0973      1.00000
    145      -8.0055      1.00000
    146      -7.8967      1.00000
    147      -7.7663      1.00000
    148      -7.7485      1.00000
    149      -7.5661      1.00000
    150      -7.5072      1.00000
    151      -7.4947      1.00000
    152      -7.3775      1.00000
    153      -7.3659      1.00000
    154      -7.2835      1.00000
    155      -7.1786      1.00000
    156      -7.1508      1.00000
    157      -7.1071      1.00000
    158      -7.0861      1.00000
    159      -7.0444      1.00000
    160      -6.7878      1.00000
    161      -6.7502      1.00000
    162      -6.6613      1.00000
    163      -6.5341      1.00000
    164      -6.5219      1.00000
    165      -6.5158      1.00000
    166      -6.4342      1.00000
    167      -6.4099      1.00000
    168      -6.3823      1.00000
    169      -6.3667      1.00000
    170      -6.3314      1.00000
    171      -6.2843      1.00000
    172      -6.2788      1.00000
    173      -6.2695      1.00000
    174      -6.2227      1.00000
    175      -6.1500      1.00000
    176      -6.1401      1.00000
    177      -6.1058      1.00000
    178      -5.9989      1.00000
    179      -5.9834      1.00000
    180      -5.9526      1.00000
    181      -5.8774      1.00000
    182      -5.8341      1.00000
    183      -5.7761      1.00000
    184      -5.7458      1.00000
    185      -5.7056      1.00000
    186      -5.6275      1.00000
    187      -5.5819      1.00000
    188      -5.5569      1.00000
    189      -5.5527      1.00000
    190      -5.5111      1.00000
    191      -5.4136      1.00000
    192      -5.3914      1.00000
    193      -5.3725      1.00000
    194      -5.3228      1.00000
    195      -5.2961      1.00000
    196      -5.2576      1.00000
    197      -5.2051      1.00000
    198      -5.1027      1.00000
    199      -5.0751      1.00000
    200      -5.0580      1.00000
    201      -5.0399      1.00000
    202      -5.0253      1.00000
    203      -4.9641      1.00000
    204      -4.9543      1.00000
    205      -4.9023      1.00000
    206      -4.8439      1.00000
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    208      -4.7899      1.00000
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    213      -4.5750      1.00000
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    220      -3.6083      1.00000
    221      -2.3131      1.00000
    222      -1.6999      0.00000
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    224      -1.4372      0.00000
    225      -1.3314      0.00000
    226      -1.0374      0.00000
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    240      -0.0310      0.00000
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    244       0.1732      0.00000
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    246       0.2689      0.00000
    247       0.4374      0.00000
    248       0.4511      0.00000
    249       0.5354      0.00000
    250       0.6238      0.00000
    251       0.6628      0.00000
    252       0.6689      0.00000
    253       0.6754      0.00000
    254       0.6853      0.00000
    255       0.7990      0.00000
    256       0.9297      0.00000
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    259       1.0021      0.00000
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    263       1.2441      0.00000
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    266       1.3800      0.00000
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    268       1.4150      0.00000
    269       1.4391      0.00000
    270       1.7504      0.00000
    271       1.7854      0.00000
    272       1.8554      0.00000
    273       1.9636      0.00000
    274       2.0331      0.00000
    275       2.0535      0.00000
    276       2.1636      0.00000
    277       2.2392      0.00000
    278       2.2818      0.00000
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    280       2.4888      0.00000
    281       2.6026      0.00000
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    285       2.7743      0.00000
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    287       2.9006      0.00000
    288       2.9133      0.00000
    289       2.9280      0.00000
    290       2.9349      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
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      2     -46.1786      1.00000
      3     -46.1472      1.00000
      4     -44.3335      1.00000
      5     -44.3133      1.00000
      6     -44.3058      1.00000
      7     -44.2628      1.00000
      8     -44.2307      1.00000
      9     -44.2198      1.00000
     10     -44.1340      1.00000
     11     -44.0993      1.00000
     12     -44.0270      1.00000
     13     -44.0005      1.00000
     14     -43.9898      1.00000
     15     -43.9368      1.00000
     16     -43.9222      1.00000
     17     -43.9141      1.00000
     18     -43.7444      1.00000
     19     -25.5043      1.00000
     20     -25.4301      1.00000
     21     -25.3782      1.00000
     22     -25.2967      1.00000
     23     -25.2923      1.00000
     24     -25.2318      1.00000
     25     -25.1776      1.00000
     26     -25.1544      1.00000
     27     -25.1521      1.00000
     28     -25.0988      1.00000
     29     -25.0446      1.00000
     30     -24.9877      1.00000
     31     -23.2360      1.00000
     32     -23.1751      1.00000
     33     -23.1181      1.00000
     34     -23.1053      1.00000
     35     -23.0545      1.00000
     36     -22.9770      1.00000
     37     -22.9664      1.00000
     38     -22.9587      1.00000
     39     -22.9459      1.00000
     40     -22.8571      1.00000
     41     -22.8311      1.00000
     42     -22.7876      1.00000
     43     -21.2028      1.00000
     44     -20.9927      1.00000
     45     -20.5850      1.00000
     46     -20.3494      1.00000
     47     -19.7807      1.00000
     48     -19.7667      1.00000
     49     -19.5849      1.00000
     50     -19.5287      1.00000
     51     -19.5258      1.00000
     52     -19.5210      1.00000
     53     -17.4975      1.00000
     54     -17.4632      1.00000
     55     -17.2800      1.00000
     56     -17.2349      1.00000
     57     -17.2225      1.00000
     58     -17.2054      1.00000
     59     -16.8563      1.00000
     60     -16.8462      1.00000
     61     -16.6739      1.00000
     62     -16.6124      1.00000
     63     -16.6111      1.00000
     64     -16.6066      1.00000
     65     -14.8171      1.00000
     66     -14.7196      1.00000
     67     -14.6291      1.00000
     68     -14.5308      1.00000
     69     -14.4984      1.00000
     70     -14.4689      1.00000
     71     -13.3535      1.00000
     72     -13.3305      1.00000
     73     -13.1669      1.00000
     74     -13.1146      1.00000
     75     -13.0950      1.00000
     76     -13.0893      1.00000
     77     -12.7991      1.00000
     78     -12.7396      1.00000
     79     -12.5998      1.00000
     80     -12.4732      1.00000
     81     -12.4251      1.00000
     82     -12.3968      1.00000
     83     -12.0189      1.00000
     84     -11.9491      1.00000
     85     -11.8575      1.00000
     86     -11.7802      1.00000
     87     -11.7375      1.00000
     88     -11.7167      1.00000
     89     -11.2403      1.00000
     90     -11.1420      1.00000
     91     -11.0489      1.00000
     92     -11.0128      1.00000
     93     -10.8806      1.00000
     94     -10.8267      1.00000
     95     -10.8105      1.00000
     96     -10.8022      1.00000
     97     -10.6553      1.00000
     98     -10.6261      1.00000
     99     -10.5939      1.00000
    100     -10.5780      1.00000
    101     -10.4911      1.00000
    102     -10.3095      1.00000
    103     -10.2220      1.00000
    104     -10.2002      1.00000
    105     -10.1746      1.00000
    106     -10.1592      1.00000
    107     -10.0680      1.00000
    108     -10.0177      1.00000
    109      -9.9895      1.00000
    110      -9.9625      1.00000
    111      -9.8594      1.00000
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    113      -9.6035      1.00000
    114      -9.5009      1.00000
    115      -9.3141      1.00000
    116      -9.2857      1.00000
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    120      -9.1439      1.00000
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    142      -8.3031      1.00000
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    150      -7.5924      1.00000
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    195      -5.2892      1.00000
    196      -5.2480      1.00000
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    219      -4.3503      1.00000
    220      -3.6069      1.00000
    221      -2.3237      1.00000
    222      -1.6522      0.00000
    223      -1.5219      0.00000
    224      -1.4387      0.00000
    225      -1.2711      0.00000
    226      -1.1017      0.00000
    227      -1.0195      0.00000
    228      -0.9215      0.00000
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    232      -0.5625      0.00000
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    240      -0.0521      0.00000
    241       0.0238      0.00000
    242       0.1192      0.00000
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    244       0.1689      0.00000
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    246       0.2672      0.00000
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    264       1.3292      0.00000
    265       1.3448      0.00000
    266       1.3579      0.00000
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    268       1.4009      0.00000
    269       1.4737      0.00000
    270       1.7234      0.00000
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    280       2.4592      0.00000
    281       2.6561      0.00000
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    284       2.7414      0.00000
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    286       2.8093      0.00000
    287       2.8772      0.00000
    288       2.8857      0.00000
    289       2.9223      0.00000
    290       2.9887      0.00000

 k-point     4 :       0.5000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -47.4852      1.00000
      2     -46.1786      1.00000
      3     -46.1472      1.00000
      4     -44.3335      1.00000
      5     -44.3133      1.00000
      6     -44.3058      1.00000
      7     -44.2628      1.00000
      8     -44.2307      1.00000
      9     -44.2198      1.00000
     10     -44.1340      1.00000
     11     -44.0993      1.00000
     12     -44.0270      1.00000
     13     -44.0005      1.00000
     14     -43.9898      1.00000
     15     -43.9368      1.00000
     16     -43.9222      1.00000
     17     -43.9141      1.00000
     18     -43.7444      1.00000
     19     -25.5043      1.00000
     20     -25.4301      1.00000
     21     -25.3782      1.00000
     22     -25.2967      1.00000
     23     -25.2923      1.00000
     24     -25.2317      1.00000
     25     -25.1776      1.00000
     26     -25.1544      1.00000
     27     -25.1521      1.00000
     28     -25.0988      1.00000
     29     -25.0446      1.00000
     30     -24.9877      1.00000
     31     -23.2360      1.00000
     32     -23.1751      1.00000
     33     -23.1181      1.00000
     34     -23.1054      1.00000
     35     -23.0545      1.00000
     36     -22.9770      1.00000
     37     -22.9665      1.00000
     38     -22.9587      1.00000
     39     -22.9459      1.00000
     40     -22.8571      1.00000
     41     -22.8311      1.00000
     42     -22.7876      1.00000
     43     -21.2028      1.00000
     44     -20.9927      1.00000
     45     -20.5850      1.00000
     46     -20.3494      1.00000
     47     -19.7807      1.00000
     48     -19.7667      1.00000
     49     -19.5849      1.00000
     50     -19.5282      1.00000
     51     -19.5263      1.00000
     52     -19.5211      1.00000
     53     -17.4979      1.00000
     54     -17.4633      1.00000
     55     -17.2784      1.00000
     56     -17.2334      1.00000
     57     -17.2250      1.00000
     58     -17.2055      1.00000
     59     -16.8562      1.00000
     60     -16.8462      1.00000
     61     -16.6739      1.00000
     62     -16.6118      1.00000
     63     -16.6116      1.00000
     64     -16.6068      1.00000
     65     -14.8253      1.00000
     66     -14.7198      1.00000
     67     -14.5984      1.00000
     68     -14.5506      1.00000
     69     -14.4998      1.00000
     70     -14.4697      1.00000
     71     -13.3529      1.00000
     72     -13.3304      1.00000
     73     -13.1647      1.00000
     74     -13.1081      1.00000
     75     -13.1017      1.00000
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     77     -12.8658      1.00000
     78     -12.6329      1.00000
     79     -12.6000      1.00000
     80     -12.5134      1.00000
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     84     -11.9493      1.00000
     85     -11.8382      1.00000
     86     -11.7892      1.00000
     87     -11.7411      1.00000
     88     -11.7171      1.00000
     89     -11.2162      1.00000
     90     -11.1558      1.00000
     91     -11.0828      1.00000
     92     -11.0322      1.00000
     93     -10.8647      1.00000
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     95     -10.7905      1.00000
     96     -10.7681      1.00000
     97     -10.6673      1.00000
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    100     -10.5780      1.00000
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    199      -5.0755      1.00000
    200      -5.0559      1.00000
    201      -5.0461      1.00000
    202      -5.0207      1.00000
    203      -4.9617      1.00000
    204      -4.9518      1.00000
    205      -4.9039      1.00000
    206      -4.8460      1.00000
    207      -4.8102      1.00000
    208      -4.7898      1.00000
    209      -4.7452      1.00000
    210      -4.7309      1.00000
    211      -4.7141      1.00000
    212      -4.6684      1.00000
    213      -4.5803      1.00000
    214      -4.5612      1.00000
    215      -4.5521      1.00000
    216      -4.5086      1.00000
    217      -4.4949      1.00000
    218      -4.4804      1.00000
    219      -4.3500      1.00000
    220      -3.6083      1.00000
    221      -2.3134      1.00000
    222      -1.6844      0.00000
    223      -1.5233      0.00000
    224      -1.4372      0.00000
    225      -1.2982      0.00000
    226      -1.0339      0.00000
    227      -0.9977      0.00000
    228      -0.8903      0.00000
    229      -0.8122      0.00000
    230      -0.7507      0.00000
    231      -0.7126      0.00000
    232      -0.6347      0.00000
    233      -0.5466      0.00000
    234      -0.5343      0.00000
    235      -0.5026      0.00000
    236      -0.3738      0.00000
    237      -0.3450      0.00000
    238      -0.1608      0.00000
    239      -0.0545      0.00000
    240      -0.0303      0.00000
    241       0.0248      0.00000
    242       0.1038      0.00000
    243       0.1188      0.00000
    244       0.1704      0.00000
    245       0.2301      0.00000
    246       0.2698      0.00000
    247       0.4378      0.00000
    248       0.4502      0.00000
    249       0.5372      0.00000
    250       0.6130      0.00000
    251       0.6627      0.00000
    252       0.6735      0.00000
    253       0.6790      0.00000
    254       0.6872      0.00000
    255       0.7999      0.00000
    256       0.9299      0.00000
    257       0.9781      0.00000
    258       0.9884      0.00000
    259       1.0046      0.00000
    260       1.0547      0.00000
    261       1.1472      0.00000
    262       1.1620      0.00000
    263       1.2391      0.00000
    264       1.3225      0.00000
    265       1.3492      0.00000
    266       1.3908      0.00000
    267       1.3944      0.00000
    268       1.4212      0.00000
    269       1.4278      0.00000
    270       1.7502      0.00000
    271       1.7901      0.00000
    272       1.8545      0.00000
    273       1.9737      0.00000
    274       2.0217      0.00000
    275       2.0592      0.00000
    276       2.1469      0.00000
    277       2.2336      0.00000
    278       2.2836      0.00000
    279       2.3289      0.00000
    280       2.4947      0.00000
    281       2.6109      0.00000
    282       2.6675      0.00000
    283       2.7307      0.00000
    284       2.7593      0.00000
    285       2.7793      0.00000
    286       2.8198      0.00000
    287       2.8766      0.00000
    288       2.9128      0.00000
    289       2.9227      0.00000
    290       2.9271      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
-42.337   0.006  -0.014  11.800  -0.003   0.007  -0.002  -0.003
  0.006 -42.298   0.009  -0.003  11.783  -0.004  -0.001   0.008
 -0.014   0.009 -42.331   0.007  -0.004  11.797  -0.004  -0.001
 11.800  -0.003   0.007   3.743   0.001  -0.005  -0.005   0.001
 -0.003  11.783  -0.004   0.001   3.748   0.001   0.001   0.001
  0.007  -0.004  11.797  -0.005   0.001   3.747   0.007   0.001
 -0.002  -0.001  -0.004  -0.005   0.001   0.007  -8.114   0.008
 -0.003   0.008  -0.001   0.001   0.001   0.001   0.008  -8.019
 -0.001  -0.004  -0.005  -0.002   0.001   0.005   0.093   0.003
 -0.001  -0.012  -0.002   0.001  -0.001   0.000   0.001   0.105
 -0.014   0.001  -0.001   0.002  -0.000  -0.004  -0.073  -0.004
 -0.002  -0.001  -0.004  -0.005   0.001   0.006  -8.568   0.008
 -0.003   0.009  -0.001   0.001   0.000   0.001   0.008  -8.473
 -0.001  -0.004  -0.005  -0.002   0.001   0.005   0.093   0.003
 -0.001  -0.012  -0.002   0.001  -0.000   0.000   0.001   0.105
 -0.014   0.001  -0.001   0.002  -0.000  -0.004  -0.073  -0.004
 -0.004   0.001   0.004  -0.005  -0.000   0.008   0.003  -0.001
 -0.007   0.002   0.008  -0.013   0.000   0.019   0.007  -0.003
 pseudopotential strength for first ion, spin component:           2
-40.601   0.014  -0.062  10.859  -0.007   0.032  -0.001  -0.005
  0.014 -40.573   0.008  -0.007  10.847  -0.004   0.001   0.006
 -0.062   0.008 -40.560   0.032  -0.004  10.837   0.006   0.001
 10.859  -0.007   0.032   4.114   0.002  -0.013  -0.004   0.002
 -0.007  10.847  -0.004   0.002   4.118   0.002  -0.000   0.001
  0.032  -0.004  10.837  -0.013   0.002   4.124  -0.001  -0.000
 -0.001   0.001   0.006  -0.004  -0.000  -0.001  -6.538  -0.002
 -0.005   0.006   0.001   0.002   0.001  -0.000  -0.002  -6.659
 -0.004  -0.004  -0.005   0.000   0.001   0.004  -0.128   0.001
  0.001  -0.005  -0.005  -0.000  -0.004   0.002   0.011  -0.229
 -0.007  -0.000   0.005  -0.002   0.000  -0.007   0.131  -0.008
 -0.001   0.001   0.006  -0.004  -0.000  -0.001  -6.993  -0.002
 -0.005   0.006   0.001   0.002   0.001  -0.000  -0.002  -7.114
 -0.004  -0.004  -0.005   0.000   0.001   0.003  -0.129   0.001
  0.001  -0.005  -0.005  -0.000  -0.004   0.002   0.011  -0.229
 -0.007  -0.000   0.005  -0.002   0.000  -0.006   0.131  -0.008
 -0.005   0.002   0.002  -0.005  -0.000   0.008   0.017  -0.004
 -0.009   0.004   0.005  -0.012  -0.001   0.019   0.035  -0.008
 total augmentation occupancy for first ion, spin component:           1
  1.989   0.000  -0.001  -0.047   0.000  -0.005  -0.003   0.001   0.001  -0.001  -0.009   0.008  -0.000   0.003   0.001   0.007
  0.000   1.988  -0.000   0.000  -0.049  -0.000  -0.001   0.003  -0.001  -0.013   0.001   0.001  -0.005   0.001   0.013  -0.000
 -0.001  -0.000   1.990  -0.005  -0.000  -0.042  -0.007  -0.001  -0.004   0.002  -0.002  -0.002   0.001  -0.002  -0.001   0.006
 -0.047   0.000  -0.005   0.159  -0.002   0.029   0.156   0.019   0.138  -0.038  -0.214  -0.195  -0.019  -0.159   0.039   0.229
  0.000  -0.049  -0.000  -0.002   0.175   0.004  -0.029   0.040  -0.024  -0.119   0.010   0.031  -0.026   0.025   0.117  -0.010
 -0.005  -0.000  -0.042   0.029   0.004   0.130  -0.417  -0.039  -0.252   0.048   0.111   0.480   0.040   0.294  -0.047  -0.161
 -0.003  -0.001  -0.007   0.156  -0.029  -0.417   5.391   0.150   0.088  -0.219   0.163  -4.866  -0.190  -0.965   0.262   0.585
  0.001   0.003  -0.001   0.019   0.040  -0.039   0.150   5.629   0.020  -0.317  -0.164  -0.191  -5.880  -0.030  -1.026   0.135
  0.001  -0.001  -0.004   0.138  -0.024  -0.252   0.088   0.020   5.419  -0.079   0.034  -0.955  -0.030  -4.186   0.112   0.466
 -0.001  -0.013   0.002  -0.038  -0.119   0.048  -0.219  -0.317  -0.079   6.133   0.343   0.261  -1.032   0.111  -4.960  -0.321
 -0.009   0.001  -0.002  -0.214   0.010   0.111   0.163  -0.164   0.034   0.343   4.930   0.587   0.136   0.474  -0.321  -3.662
  0.008   0.001  -0.002  -0.195   0.031   0.480  -4.866  -0.191  -0.955   0.261   0.587   5.192   0.223   1.620  -0.297  -1.150
 -0.000  -0.005   0.001  -0.019  -0.026   0.040  -0.190  -5.880  -0.030  -1.032   0.136   0.223   6.761   0.039   2.025  -0.118
  0.003   0.001  -0.002  -0.159   0.025   0.294  -0.965  -0.030  -4.186   0.111   0.474   1.620   0.039   3.966  -0.137  -0.848
  0.001   0.013  -0.001   0.039   0.117  -0.047   0.262  -1.026   0.112  -4.960  -0.321  -0.297   2.025  -0.137   4.793   0.309
  0.007  -0.000   0.006   0.229  -0.010  -0.161   0.585   0.135   0.466  -0.321  -3.662  -1.150  -0.118  -0.848   0.309   3.399
  0.057  -0.007  -0.068   0.078  -0.001  -0.106  -0.389  -0.003   0.072  -0.052   0.111   0.350  -0.006   0.063   0.105  -0.121
 -0.030   0.004   0.036  -0.003   0.000   0.004   0.046   0.035  -0.104  -0.027  -0.017  -0.043  -0.028   0.030   0.002   0.022
 total augmentation occupancy for first ion, spin component:           2
 -0.001   0.000  -0.000  -0.005   0.000  -0.000   0.001  -0.001  -0.001   0.001   0.001  -0.001   0.001   0.000  -0.001  -0.001
  0.000  -0.002  -0.000   0.000  -0.005  -0.000   0.001   0.000  -0.000   0.001  -0.001  -0.001  -0.000   0.000  -0.001   0.000
 -0.000  -0.000  -0.001  -0.000  -0.000  -0.005   0.003   0.001  -0.002  -0.002   0.003  -0.001  -0.001   0.002   0.002  -0.003
 -0.005   0.000  -0.000   0.011  -0.000   0.003  -0.015   0.006  -0.000  -0.009  -0.017   0.013  -0.003   0.004   0.005   0.005
  0.000  -0.005  -0.000  -0.000   0.012   0.000  -0.003   0.013  -0.003  -0.008   0.002   0.001  -0.008   0.001   0.002  -0.001
 -0.000  -0.000  -0.005   0.003   0.000   0.007  -0.009  -0.009   0.004   0.016  -0.039  -0.007   0.005  -0.010  -0.009   0.027
  0.001   0.001   0.003  -0.015  -0.003  -0.009   1.905  -0.015  -1.563  -0.015   1.260  -0.674   0.001   0.950   0.024  -0.738
 -0.001   0.000   0.001   0.006   0.013  -0.009  -0.015   0.705  -0.016  -2.489  -0.126   0.001  -0.028   0.011   1.507   0.088
 -0.001  -0.000  -0.002  -0.000  -0.003   0.004  -1.563  -0.016   3.144   0.046   0.896   0.960   0.011  -1.439  -0.027  -0.544
  0.001   0.001  -0.002  -0.009  -0.008   0.016  -0.015  -2.489   0.046   3.390   0.180   0.019   1.502  -0.030  -1.654  -0.130
  0.001  -0.001   0.003  -0.017   0.002  -0.039   1.260  -0.126   0.896   0.180   2.988  -0.734   0.090  -0.535  -0.132  -1.310
 -0.001  -0.001  -0.001   0.013   0.001  -0.007  -0.674   0.001   0.960   0.019  -0.734   0.089   0.000  -0.629  -0.015   0.475
  0.001  -0.000  -0.001  -0.003  -0.008   0.005   0.001  -0.028   0.011   1.502   0.090   0.000  -0.280  -0.008  -0.967  -0.060
  0.000   0.000   0.002   0.004   0.001  -0.010   0.950   0.011  -1.439  -0.030  -0.535  -0.629  -0.008   0.610   0.019   0.354
 -0.001  -0.001   0.002   0.005   0.002  -0.009   0.024   1.507  -0.027  -1.654  -0.132  -0.015  -0.967   0.019   0.760   0.088
 -0.001   0.000  -0.003   0.005  -0.001   0.027  -0.738   0.088  -0.544  -0.130  -1.310   0.475  -0.060   0.354   0.088   0.518
  0.001   0.001  -0.006  -0.005   0.001   0.014  -0.277  -0.034   0.198   0.082   0.075   0.222   0.019  -0.054  -0.052  -0.084
 -0.000  -0.000   0.002   0.003   0.000  -0.006   0.064   0.022  -0.111  -0.047  -0.022  -0.069  -0.011   0.036   0.025   0.032


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.285   6.310   4.091  10.687
  2        0.298   6.350   4.027  10.676
  3        0.288   6.312   4.093  10.693
  4        0.295   6.323   4.106  10.724
  5        0.350   6.478   4.269  11.098
  6        0.295   6.323   4.105  10.722
  7        0.642   0.047   0.000   0.689
  8        0.640   0.047   0.000   0.688
  9        0.641   0.047   0.000   0.689
 10        0.643   0.047   0.000   0.689
 11        0.641   0.047   0.000   0.688
 12        0.641   0.047   0.000   0.689
 13        0.641   0.047   0.000   0.688
 14        0.642   0.047   0.000   0.689
 15        0.643   0.047   0.000   0.689
 16        0.639   0.048   0.000   0.686
 17        0.641   0.047   0.000   0.688
 18        0.642   0.047   0.000   0.689
 19        0.642   0.047   0.000   0.689
 20        0.641   0.047   0.000   0.688
 21        0.642   0.047   0.000   0.689
 22        0.642   0.047   0.000   0.689
 23        0.639   0.048   0.000   0.686
 24        0.641   0.047   0.000   0.688
 25        0.642   0.047   0.000   0.689
 26        0.641   0.047   0.000   0.688
 27        0.642   0.047   0.000   0.689
 28        0.641   0.047   0.000   0.688
 29        0.641   0.047   0.000   0.689
 30        0.642   0.047   0.000   0.689
 31        0.627   0.119   0.000   0.746
 32        0.871   1.769   0.000   2.640
 33        0.872   1.769   0.000   2.641
 34        0.871   1.769   0.000   2.640
 35        0.871   1.770   0.000   2.641
 36        0.871   1.769   0.000   2.640
 37        0.871   1.768   0.000   2.640
 38        0.871   1.769   0.000   2.640
 39        0.871   1.768   0.000   2.639
 40        0.871   1.770   0.000   2.640
 41        0.872   1.769   0.000   2.641
 42        0.871   1.768   0.000   2.640
 43        0.871   1.769   0.000   2.640
 44        0.871   1.770   0.000   2.641
 45        0.871   1.769   0.000   2.639
 46        0.871   1.768   0.000   2.639
 47        0.871   1.769   0.000   2.640
 48        0.872   1.768   0.000   2.640
 49        0.871   1.768   0.000   2.640
 50        0.871   1.769   0.000   2.641
 51        0.871   1.769   0.000   2.640
 52        0.871   1.769   0.000   2.640
 53        0.871   1.769   0.000   2.639
 54        0.871   1.768   0.000   2.639
 55        0.871   1.769   0.000   2.640
 56        0.861   1.698   0.000   2.559
 57        0.867   1.772   0.000   2.639
 58        0.862   1.698   0.000   2.560
 59        0.867   1.771   0.000   2.638
 60        0.861   1.695   0.000   2.557
 61        0.866   1.771   0.000   2.637
 62        0.860   1.703   0.000   2.563
 63        0.866   1.771   0.000   2.637
 64        0.860   1.702   0.000   2.562
 65        0.866   1.770   0.000   2.636
 66        0.862   1.697   0.000   2.559
 67        0.866   1.772   0.000   2.638
 68        0.860   1.703   0.000   2.563
 69        0.866   1.771   0.000   2.637
 70        0.862   1.697   0.000   2.559
 71        0.866   1.772   0.000   2.638
 72        0.860   1.703   0.000   2.562
 73        0.866   1.771   0.000   2.637
 74        0.862   1.700   0.000   2.563
 75        0.867   1.773   0.000   2.640
 76        0.862   1.696   0.000   2.558
 77        0.866   1.772   0.000   2.638
 78        0.862   1.699   0.000   2.561
 79        0.866   1.772   0.000   2.639
 80        1.569   3.579   0.000   5.148
 81        1.574   3.578   0.000   5.152
 82        1.570   3.579   0.000   5.149
 83        1.570   3.579   0.000   5.148
 84        1.571   3.582   0.000   5.152
 85        1.571   3.579   0.000   5.150
 86        1.571   3.582   0.000   5.153
 87        1.571   3.580   0.000   5.150
 88        1.569   3.578   0.000   5.148
 89        1.574   3.582   0.000   5.156
 90        1.571   3.580   0.000   5.151
 91        1.569   3.579   0.000   5.148
 92        1.570   3.579   0.000   5.148
 93        1.571   3.583   0.000   5.153
 94        1.571   3.580   0.000   5.150
 95        1.570   3.578   0.000   5.148
 96        1.573   3.582   0.000   5.155
 97        1.570   3.581   0.000   5.151
 98        1.572   3.582   0.000   5.153
 99        1.570   3.580   0.000   5.150
100        1.569   3.577   0.000   5.146
101        1.571   3.583   0.000   5.154
102        1.571   3.580   0.000   5.150
103        1.569   3.579   0.000   5.148
104        1.568   3.470   0.000   5.038
105        1.569   3.464   0.000   5.033
106        1.571   3.507   0.000   5.078
107        1.618   3.311   0.000   4.928
------------------------------------------------
tot      103.481 223.123  24.692 351.296
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.023   0.020   2.827   2.871
  2        0.019   0.021   2.566   2.605
  3        0.022   0.019   2.807   2.849
  4        0.020   0.018   2.704   2.743
  5        0.001   0.002   0.247   0.250
  6        0.021   0.018   2.705   2.744
  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   0.003   0.000   0.003
 33        0.000   0.003   0.000   0.004
 34        0.000   0.002   0.000   0.002
 35       -0.000  -0.001   0.000  -0.001
 36       -0.000  -0.002   0.000  -0.002
 37       -0.000   0.001   0.000   0.001
 38       -0.000  -0.001   0.000  -0.002
 39       -0.000   0.001   0.000   0.001
 40       -0.000  -0.002   0.000  -0.002
 41        0.000   0.004   0.000   0.004
 42        0.000   0.003   0.000   0.003
 43        0.000   0.003   0.000   0.004
 44       -0.000  -0.001   0.000  -0.001
 45       -0.000  -0.002   0.000  -0.002
 46       -0.000   0.001   0.000   0.001
 47        0.000   0.003   0.000   0.003
 48        0.000   0.004   0.000   0.004
 49        0.000   0.003   0.000   0.003
 50        0.000   0.003   0.000   0.004
 51        0.000   0.002   0.000   0.002
 52        0.000   0.003   0.000   0.003
 53       -0.000  -0.002   0.000  -0.002
 54       -0.000   0.001   0.000   0.001
 55       -0.000  -0.002   0.000  -0.002
 56        0.003   0.019   0.000   0.022
 57       -0.001  -0.005   0.000  -0.006
 58        0.003   0.018   0.000   0.021
 59       -0.001  -0.006   0.000  -0.007
 60        0.004   0.023   0.000   0.027
 61       -0.001  -0.003   0.000  -0.003
 62        0.001   0.004   0.000   0.005
 63       -0.000   0.002   0.000   0.002
 64        0.001   0.002   0.000   0.003
 65       -0.000   0.003   0.000   0.003
 66        0.004   0.020   0.000   0.024
 67       -0.001  -0.001   0.000  -0.002
 68        0.001   0.004   0.000   0.005
 69       -0.000   0.002   0.000   0.002
 70        0.004   0.020   0.000   0.024
 71       -0.001  -0.001   0.000  -0.002
 72        0.001   0.002   0.000   0.003
 73       -0.000   0.002   0.000   0.002
 74        0.003   0.020   0.000   0.024
 75       -0.001  -0.006   0.000  -0.007
 76        0.005   0.025   0.000   0.029
 77       -0.001  -0.003   0.000  -0.004
 78        0.004   0.022   0.000   0.025
 79       -0.001  -0.006   0.000  -0.008
 80        0.000  -0.009   0.000  -0.009
 81       -0.001  -0.005   0.000  -0.006
 82        0.001  -0.010   0.000  -0.009
 83        0.001  -0.011   0.000  -0.011
 84        0.000   0.018   0.000   0.018
 85        0.001  -0.011   0.000  -0.010
 86        0.000   0.010   0.000   0.010
 87        0.001  -0.011   0.000  -0.010
 88        0.001  -0.012   0.000  -0.012
 89       -0.001  -0.006   0.000  -0.007
 90        0.000  -0.013   0.000  -0.013
 91        0.001  -0.012   0.000  -0.012
 92        0.001  -0.012   0.000  -0.011
 93        0.000   0.017   0.000   0.018
 94        0.001  -0.011   0.000  -0.010
 95        0.001  -0.012   0.000  -0.012
 96       -0.001  -0.005   0.000  -0.006
 97        0.000  -0.013   0.000  -0.012
 98       -0.001  -0.006   0.000  -0.008
 99        0.001  -0.010   0.000  -0.009
100        0.001  -0.009   0.000  -0.009
101        0.000   0.010   0.000   0.010
102        0.001  -0.011   0.000  -0.010
103        0.001  -0.012   0.000  -0.011
104       -0.000  -0.022   0.000  -0.022
105       -0.001  -0.022   0.000  -0.023
106        0.002   0.035   0.000   0.038
107       -0.000  -0.019   0.000  -0.019
------------------------------------------------
tot        0.146   0.110  13.857  14.113
 
    FORLOC:  cpu time    0.0632: real time    0.1270
    FORNL :  cpu time   15.4521: real time   30.5650
    STRESS:  cpu time   19.0524: real time   37.6046
    FORCOR:  cpu time    0.3951: real time    0.7783
    OFIELD:  cpu time    0.0009: 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)   -6.33793

 E6    (eV) :    -4.3346
 E8    (eV) :    -2.0033
 % E8        : 31.61
    FORVDW:  cpu time    0.4772: real time    0.9441

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   331.16707   331.16707   331.16707
  Ewald    2178.63221  4282.37179 16644.68404    36.64568   -55.20522   -46.72671
  Hartree 11161.94312 12836.03284 24783.22735    21.23831   -20.84332   -11.62219
  E(xc)   -2032.56852 -2031.17409 -2032.33445     0.03008    -0.11450    -0.16652
  Local  -18979.39715-22747.11510-47228.18505   -54.34690    67.32885    48.03595
  n-local -1112.58767 -1097.83434 -1100.82385    -0.07619    -0.68691     0.21912
  augment   718.23054   708.89008   729.92661    -0.08591     1.18822     0.75964
  Kinetic  7736.81839  7719.04741  7872.23750    -3.30886     8.41599     9.66184
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.68494    -3.70876    -4.73613     0.00138    -0.00060     0.00161
  -------------------------------------------------------------------------------------
  Total      -1.44696    -2.32309    -4.83691     0.09760     0.08252     0.16275
  in kB      -0.75749    -1.21615    -2.53215     0.05109     0.04320     0.08520
  external pressure =       -1.50 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
    14.343200000  0.000000000  0.000000000     0.069719449 -0.040394469  0.000016675
     7.162014606 12.361388048  0.000000000     0.000000000  0.080897064 -0.000017067
    -0.002018497  0.003641579 17.261399498     0.000000000  0.000000000  0.057932730

  length of vectors
    14.343200000 14.286300000 17.261400000     0.080576144  0.080897066  0.057932730


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.806E+03 0.499E+03 -.931E+01   0.800E+03 -.495E+03 0.906E+01   0.624E+01 -.453E+01 0.250E+00
   0.378E+01 -.688E+03 -.249E+02   -.390E+01 0.693E+03 0.247E+02   0.106E+00 -.414E+01 0.151E+00
   0.809E+03 0.500E+03 -.147E+02   -.803E+03 -.495E+03 0.143E+02   -.637E+01 -.475E+01 0.420E+00
   0.802E+03 -.500E+03 0.260E+01   -.796E+03 0.495E+03 -.260E+01   -.641E+01 0.496E+01 -.388E-02
   -.156E+01 0.644E+03 -.191E+01   0.161E+01 -.645E+03 0.189E+01   -.593E-01 0.114E+01 0.179E-01
   -.803E+03 -.502E+03 0.185E+00   0.797E+03 0.497E+03 -.174E+00   0.639E+01 0.502E+01 -.167E-01
   -.540E+02 0.781E+02 -.729E+01   0.551E+02 -.833E+02 0.987E+01   -.110E+01 0.518E+01 -.258E+01
   -.354E+02 -.854E+02 -.965E+00   0.393E+02 0.889E+02 0.367E+01   -.394E+01 -.348E+01 -.271E+01
   0.932E+02 0.863E+01 -.635E+01   -.982E+02 -.697E+01 0.893E+01   0.503E+01 -.167E+01 -.259E+01
   0.543E+02 -.781E+02 -.684E+01   -.554E+02 0.833E+02 0.935E+01   0.111E+01 -.520E+01 -.251E+01
   0.358E+02 0.858E+02 -.744E+00   -.398E+02 -.893E+02 0.337E+01   0.397E+01 0.350E+01 -.263E+01
   -.932E+02 -.853E+01 -.628E+01   0.983E+02 0.686E+01 0.885E+01   -.504E+01 0.168E+01 -.257E+01
   -.362E+02 0.858E+02 0.574E+00   0.402E+02 -.893E+02 -.318E+01   -.399E+01 0.350E+01 0.261E+01
   0.933E+02 -.880E+01 0.671E+01   -.983E+02 0.714E+01 -.930E+01   0.504E+01 0.166E+01 0.258E+01
   -.538E+02 -.784E+02 0.699E+01   0.548E+02 0.836E+02 -.950E+01   -.108E+01 -.520E+01 0.251E+01
   0.360E+02 -.852E+02 0.537E+00   -.399E+02 0.887E+02 -.324E+01   0.399E+01 -.346E+01 0.271E+01
   -.931E+02 0.903E+01 0.663E+01   0.982E+02 -.737E+01 -.922E+01   -.504E+01 -.166E+01 0.260E+01
   0.534E+02 0.783E+02 0.725E+01   -.545E+02 -.835E+02 -.978E+01   0.108E+01 0.519E+01 0.254E+01
   0.546E+02 -.778E+02 0.798E+01   -.557E+02 0.830E+02 -.106E+02   0.112E+01 -.517E+01 0.257E+01
   0.359E+02 0.858E+02 0.946E+00   -.398E+02 -.893E+02 -.358E+01   0.397E+01 0.349E+01 0.263E+01
   -.932E+02 -.870E+01 0.627E+01   0.983E+02 0.703E+01 -.884E+01   -.504E+01 0.167E+01 0.257E+01
   -.535E+02 0.785E+02 0.731E+01   0.546E+02 -.837E+02 -.983E+01   -.112E+01 0.519E+01 0.253E+01
   -.360E+02 -.855E+02 0.122E+01   0.400E+02 0.890E+02 -.390E+01   -.397E+01 -.349E+01 0.270E+01
   0.932E+02 0.879E+01 0.643E+01   -.983E+02 -.713E+01 -.901E+01   0.504E+01 -.166E+01 0.259E+01
   0.367E+02 -.847E+02 0.285E+00   -.406E+02 0.882E+02 0.230E+01   0.398E+01 -.348E+01 -.260E+01
   -.932E+02 0.889E+01 -.655E+01   0.982E+02 -.724E+01 0.916E+01   -.503E+01 -.165E+01 -.261E+01
   0.534E+02 0.785E+02 -.670E+01   -.545E+02 -.837E+02 0.922E+01   0.108E+01 0.519E+01 -.253E+01
   -.362E+02 0.858E+02 -.876E+00   0.402E+02 -.892E+02 0.351E+01   -.399E+01 0.346E+01 -.264E+01
   0.933E+02 -.858E+01 -.641E+01   -.984E+02 0.691E+01 0.898E+01   0.504E+01 0.167E+01 -.257E+01
   -.541E+02 -.781E+02 -.695E+01   0.552E+02 0.834E+02 0.948E+01   -.110E+01 -.519E+01 -.253E+01
   -.429E+02 -.127E+03 0.772E+02   0.466E+02 0.130E+03 -.838E+02   -.370E+01 -.287E+01 0.661E+01
   -.126E+03 0.167E+03 0.180E+01   0.127E+03 -.169E+03 -.127E+01   -.535E+00 0.171E+01 -.528E+00
   -.692E+02 -.189E+03 0.157E+02   0.706E+02 0.191E+03 -.150E+02   -.136E+01 -.141E+01 -.736E+00
   0.203E+03 0.299E+02 0.442E+01   -.205E+03 -.294E+02 -.382E+01   0.184E+01 -.414E+00 -.601E+00
   0.128E+03 -.166E+03 0.170E+01   -.129E+03 0.167E+03 -.127E+01   0.615E+00 -.169E+01 -.430E+00
   0.681E+02 0.191E+03 0.152E+02   -.694E+02 -.192E+03 -.146E+02   0.131E+01 0.142E+01 -.605E+00
   -.203E+03 -.300E+02 0.411E+01   0.205E+03 0.295E+02 -.356E+01   -.187E+01 0.400E+00 -.553E+00
   -.687E+02 0.191E+03 -.148E+02   0.700E+02 -.193E+03 0.142E+02   -.133E+01 0.144E+01 0.605E+00
   0.203E+03 -.308E+02 -.311E+01   -.205E+03 0.304E+02 0.256E+01   0.184E+01 0.383E+00 0.544E+00
   -.127E+03 -.167E+03 -.118E+01   0.128E+03 0.168E+03 0.735E+00   -.591E+00 -.166E+01 0.440E+00
   0.699E+02 -.188E+03 -.160E+02   -.714E+02 0.190E+03 0.153E+02   0.148E+01 -.153E+01 0.773E+00
   -.203E+03 0.308E+02 -.357E+01   0.205E+03 -.304E+02 0.297E+01   -.188E+01 -.402E+00 0.597E+00
   0.126E+03 0.168E+03 -.103E+01   -.126E+03 -.169E+03 0.519E+00   0.531E+00 0.166E+01 0.511E+00
   0.129E+03 -.165E+03 0.722E+00   -.130E+03 0.167E+03 -.125E+01   0.575E+00 -.166E+01 0.513E+00
   0.680E+02 0.191E+03 -.141E+02   -.693E+02 -.192E+03 0.135E+02   0.131E+01 0.142E+01 0.596E+00
   -.203E+03 -.306E+02 -.393E+01   0.205E+03 0.302E+02 0.338E+01   -.185E+01 0.385E+00 0.540E+00
   -.126E+03 0.169E+03 -.137E+01   0.126E+03 -.171E+03 0.848E+00   -.549E+00 0.165E+01 0.521E+00
   -.697E+02 -.190E+03 -.143E+02   0.712E+02 0.191E+03 0.135E+02   -.145E+01 -.154E+01 0.765E+00
   0.203E+03 0.304E+02 -.392E+01   -.205E+03 -.300E+02 0.332E+01   0.187E+01 -.402E+00 0.591E+00
   0.712E+02 -.188E+03 0.171E+02   -.724E+02 0.190E+03 -.165E+02   0.123E+01 -.130E+01 -.619E+00
   -.203E+03 0.303E+02 0.393E+01   0.205E+03 -.299E+02 -.331E+01   -.186E+01 -.412E+00 -.617E+00
   0.125E+03 0.168E+03 0.304E+01   -.126E+03 -.170E+03 -.251E+01   0.526E+00 0.166E+01 -.531E+00
   -.689E+02 0.191E+03 0.148E+02   0.702E+02 -.193E+03 -.141E+02   -.133E+01 0.142E+01 -.599E+00
   0.204E+03 -.301E+02 0.382E+01   -.205E+03 0.297E+02 -.326E+01   0.186E+01 0.400E+00 -.555E+00
   -.128E+03 -.166E+03 0.216E+01   0.128E+03 0.168E+03 -.172E+01   -.605E+00 -.169E+01 -.438E+00
   -.212E+03 -.927E+02 0.190E+03   0.215E+03 0.942E+02 -.195E+03   -.265E+01 -.157E+01 0.483E+01
   -.826E+02 -.349E+02 0.599E+02   0.830E+02 0.351E+02 -.605E+02   -.425E+00 -.210E+00 0.633E+00
   0.212E+03 -.905E+02 0.192E+03   -.215E+03 0.921E+02 -.196E+03   0.261E+01 -.157E+01 0.477E+01
   0.827E+02 -.333E+02 0.605E+02   -.831E+02 0.336E+02 -.611E+02   0.395E+00 -.236E+00 0.607E+00
   0.681E+00 0.237E+03 0.183E+03   -.688E+00 -.240E+03 -.188E+03   0.656E-02 0.332E+01 0.481E+01
   0.316E+00 0.908E+02 0.520E+02   -.311E+00 -.914E+02 -.527E+02   -.512E-02 0.551E+00 0.731E+00
   0.214E+03 0.921E+02 0.193E+03   -.217E+03 -.938E+02 -.197E+03   0.339E+01 0.166E+01 0.485E+01
   0.851E+02 0.376E+02 0.600E+02   -.857E+02 -.379E+02 -.608E+02   0.562E+00 0.342E+00 0.849E+00
   -.214E+03 0.911E+02 0.193E+03   0.218E+03 -.928E+02 -.198E+03   -.334E+01 0.164E+01 0.485E+01
   -.852E+02 0.364E+02 0.603E+02   0.858E+02 -.367E+02 -.611E+02   -.543E+00 0.320E+00 0.844E+00
   0.135E+00 -.238E+03 0.184E+03   -.132E+00 0.242E+03 -.189E+03   -.104E-02 -.355E+01 0.490E+01
   0.292E+00 -.917E+02 0.520E+02   -.293E+00 0.923E+02 -.529E+02   0.941E-03 -.650E+00 0.880E+00
   0.215E+03 0.914E+02 -.192E+03   -.218E+03 -.931E+02 0.197E+03   0.338E+01 0.163E+01 -.478E+01
   0.857E+02 0.371E+02 -.588E+02   -.862E+02 -.374E+02 0.596E+02   0.509E+00 0.340E+00 -.792E+00
   0.574E+00 -.239E+03 -.184E+03   -.587E+00 0.242E+03 0.189E+03   0.125E-01 -.356E+01 -.490E+01
   0.264E+00 -.922E+02 -.515E+02   -.261E+00 0.929E+02 0.524E+02   -.273E-02 -.654E+00 -.883E+00
   -.215E+03 0.900E+02 -.192E+03   0.218E+03 -.917E+02 0.197E+03   -.338E+01 0.164E+01 -.483E+01
   -.851E+02 0.360E+02 -.595E+02   0.857E+02 -.363E+02 0.603E+02   -.532E+00 0.335E+00 -.835E+00
   -.211E+03 -.865E+02 -.192E+03   0.214E+03 0.881E+02 0.197E+03   -.284E+01 -.158E+01 -.482E+01
   -.834E+02 -.315E+02 -.602E+02   0.838E+02 0.318E+02 0.609E+02   -.438E+00 -.299E+00 -.719E+00
   0.343E+00 0.235E+03 -.183E+03   -.341E+00 -.239E+03 0.188E+03   -.110E-02 0.350E+01 -.482E+01
   0.369E+00 0.913E+02 -.516E+02   -.367E+00 -.919E+02 0.524E+02   -.232E-02 0.620E+00 -.818E+00
   0.212E+03 -.907E+02 -.191E+03   -.215E+03 0.924E+02 0.195E+03   0.289E+01 -.165E+01 -.482E+01
   0.834E+02 -.344E+02 -.584E+02   -.839E+02 0.347E+02 0.591E+02   0.464E+00 -.322E+00 -.729E+00
   -.509E+03 0.152E+03 0.217E+03   0.527E+03 -.188E+03 -.211E+03   -.173E+02 0.357E+02 -.582E+01
   0.159E+03 -.423E+03 0.253E+03   -.134E+03 0.457E+03 -.247E+03   -.248E+02 -.348E+02 -.610E+01
   0.368E+03 0.373E+03 0.209E+03   -.408E+03 -.369E+03 -.202E+03   0.404E+02 -.351E+01 -.668E+01
   0.512E+03 -.149E+03 0.225E+03   -.530E+03 0.185E+03 -.220E+03   0.177E+02 -.353E+02 -.546E+01
   -.172E+03 0.411E+03 0.264E+03   0.149E+03 -.444E+03 -.260E+03   0.233E+02 0.336E+02 -.478E+01
   -.366E+03 -.373E+03 0.214E+03   0.407E+03 0.369E+03 -.208E+03   -.403E+02 0.363E+01 -.653E+01
   0.171E+03 0.411E+03 -.266E+03   -.147E+03 -.444E+03 0.261E+03   -.235E+02 0.335E+02 0.458E+01
   0.368E+03 -.373E+03 -.213E+03   -.408E+03 0.369E+03 0.207E+03   0.403E+02 0.371E+01 0.651E+01
   -.514E+03 -.151E+03 -.221E+03   0.532E+03 0.186E+03 0.216E+03   -.178E+02 -.353E+02 0.587E+01
   -.151E+03 -.410E+03 -.268E+03   0.126E+03 0.444E+03 0.264E+03   0.250E+02 -.345E+02 0.469E+01
   -.362E+03 0.366E+03 -.215E+03   0.402E+03 -.362E+03 0.208E+03   -.404E+02 -.369E+01 0.634E+01
   0.504E+03 0.150E+03 -.220E+03   -.522E+03 -.186E+03 0.214E+03   0.173E+02 0.354E+02 0.601E+01
   0.515E+03 -.149E+03 -.219E+03   -.533E+03 0.184E+03 0.213E+03   0.179E+02 -.352E+02 0.604E+01
   -.172E+03 0.409E+03 -.265E+03   0.149E+03 -.442E+03 0.261E+03   0.233E+02 0.335E+02 0.471E+01
   -.366E+03 -.375E+03 -.213E+03   0.406E+03 0.371E+03 0.206E+03   -.403E+02 0.348E+01 0.654E+01
   -.516E+03 0.149E+03 -.209E+03   0.535E+03 -.184E+03 0.201E+03   -.186E+02 0.346E+02 0.724E+01
   0.168E+03 -.425E+03 -.251E+03   -.144E+03 0.460E+03 0.245E+03   -.235E+02 -.352E+02 0.607E+01
   0.363E+03 0.367E+03 -.214E+03   -.403E+03 -.364E+03 0.207E+03   0.404E+02 -.358E+01 0.650E+01
   -.177E+03 -.429E+03 0.237E+03   0.155E+03 0.463E+03 -.229E+03   0.229E+02 -.344E+02 -.757E+01
   -.366E+03 0.374E+03 0.209E+03   0.406E+03 -.370E+03 -.202E+03   -.404E+02 -.336E+01 -.675E+01
   0.521E+03 0.146E+03 0.209E+03   -.540E+03 -.181E+03 -.202E+03   0.186E+02 0.345E+02 -.672E+01
   0.174E+03 0.413E+03 0.262E+03   -.150E+03 -.447E+03 -.257E+03   -.232E+02 0.336E+02 -.509E+01
   0.367E+03 -.373E+03 0.214E+03   -.408E+03 0.370E+03 -.207E+03   0.403E+02 0.356E+01 -.654E+01
   -.516E+03 -.149E+03 0.221E+03   0.534E+03 0.184E+03 -.215E+03   -.179E+02 -.351E+02 -.595E+01
   -.982E+00 -.129E+02 0.574E+02   0.116E+01 0.197E+02 -.639E+02   -.176E+00 -.687E+01 0.652E+01
   -.670E+00 0.426E+02 -.783E+00   0.702E+00 -.528E+02 0.836E+00   -.300E-01 0.102E+02 -.528E-01
   0.228E+02 -.735E+03 -.416E+02   -.405E+02 0.741E+03 0.736E+02   0.178E+02 -.550E+01 -.320E+02
   -.453E+01 0.890E+03 -.222E+01   0.479E+01 -.918E+03 0.230E+01   -.258E+00 0.287E+02 -.808E-01
 -----------------------------------------------------------------------------------------------
   -.128E+02 -.161E+02 0.210E+02   0.944E-12 0.114E-12 -.778E-12   0.128E+02 0.162E+02 -.210E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      8.75497      3.23665     12.94413         0.000275      0.004803      0.001654
      7.17342      6.17606     12.97466        -0.006309      0.001891      0.004407
      5.58427      3.24022     12.94759         0.000807      0.001081      0.001353
     12.77740      9.11916      4.31321         0.007083     -0.001963     -0.005345
     14.34317      6.05196      4.32358        -0.004471     -0.023719      0.001903
     15.90164      9.12388      4.31805         0.001214     -0.002687     -0.004996
     11.25225      3.98739      9.67351        -0.002021     -0.000013     -0.001806
      5.23993      7.68841      9.70075        -0.001822      0.004545     -0.005862
      5.01720      0.67329      9.68617        -0.000499      0.000876     -0.002693
     10.26265      8.36347      1.05411         0.011205      0.004316      0.004803
     16.25693      4.66804      1.07828        -0.003212      0.003951      0.002416
     16.48616     11.68489      1.05255        -0.001146     -0.000848      0.001254
     12.41701      4.66985      7.56005         0.004642      0.004134     -0.001312
     12.18041     11.69228      7.56927         0.001975     -0.000974     -0.003116
     18.42173      8.38872      7.58791        -0.010262      0.003372     -0.003926
      9.09807      7.65969     16.20468        -0.002411      0.004693      0.008560
      9.32056      0.67125     16.19944         0.000035      0.002786      0.001818
      3.07923      3.97908     16.23173         0.006689     -0.000235      0.002701
     10.24395      8.38076      7.56113         0.010802      0.001779     -0.002335
     16.26868      4.66594      7.55015        -0.002545      0.004297     -0.003094
     16.48114     11.68936      7.57615        -0.002980     -0.000584     -0.001924
     11.26761      3.95046     16.24704        -0.009292      0.001457      0.000927
      5.22838      7.70047     16.19572        -0.000732      0.003127      0.005785
      5.02077      0.67321     16.20275         0.001392      0.002576      0.002261
      9.08496      7.69707      9.67528         0.000223      0.000668     -0.004729
      9.31559      0.66932      9.69307        -0.001931      0.000921     -0.001564
      3.09559      3.96708      9.65512         0.005536      0.001946     -0.002502
     12.43508      4.65163      1.09202         0.002842      0.002841     -0.000433
     12.18512     11.68646      1.05539         0.003665     -0.000846      0.001731
     18.41321      8.38964      1.05025        -0.012217      0.002706      0.002003
      7.62361      8.36155     12.15212        -0.008942      0.002907      0.001531
     11.04073      4.94747      9.20439        -0.000193     -0.001043     -0.002172
      4.51534      7.03615      9.21483        -0.001569      0.004514     -0.002610
      5.95267      0.37200      9.21667        -0.000308      0.003977     -0.002459
     10.47506      7.39816      0.59662         0.004256      0.004532      0.001211
     16.98703      5.32200      0.60299        -0.003835      0.002445      0.001433
     15.55007     11.98835      0.58577         0.000075     -0.003552     -0.002614
     11.68424      5.32392      8.03104         0.003222      0.002342     -0.000549
     13.11573     11.99372      8.03896         0.000663     -0.002948      0.000825
     18.21396      7.42212      8.04510        -0.007382      0.004070     -0.002744
      9.82882      7.01308     16.68948        -0.000381      0.003644      0.004313
      8.38534      0.37171     16.67045        -0.000151      0.004699      0.000547
      3.28747      4.94342     16.69388         0.003475      0.003616      0.002239
     10.45917      7.42132      8.02980         0.006555      0.001889     -0.004621
     16.99926      5.31862      8.02652        -0.001378      0.001326     -0.003038
     15.54470     11.99229      8.04269        -0.000344     -0.003164      0.001304
     11.05395      4.91450     16.70758        -0.000757      0.002589      0.005565
      4.50137      7.04792     16.67838         0.001581      0.001285      0.003413
      5.95651      0.37257     16.67212         0.000828      0.003997      0.002385
      9.81812      7.04399      9.20421         0.003776      0.001502     -0.003597
      8.38096      0.37027      9.22050        -0.000470      0.002790     -0.001840
      3.30343      4.93258      9.19512         0.000397      0.003504     -0.000651
     11.70091      5.29985      0.61505         0.002656      0.002568      0.003095
     13.12094     11.98910      0.58743         0.002367     -0.004548     -0.001498
     18.20290      7.42544      0.58918        -0.005321      0.002518      0.000225
      9.39778      5.40801     11.05325        -0.002005      0.000900     -0.002187
     10.10658      5.80732      9.80343         0.001697      0.002654     -0.001604
      4.95477      5.39015     11.04409         0.000814      0.003358     -0.001105
      4.23605      5.79021      9.79919         0.000283      0.005640     -0.001995
      7.16554      1.57649     11.05520        -0.000591      0.004713     -0.001070
      7.16607      0.74624      9.81606        -0.000306     -0.001078      0.001608
     12.14013      6.97032      2.42729         0.004847     -0.004921      0.000758
     11.41569      6.54654      1.19840         0.001425      0.001230      0.001161
     16.54303      6.98170      2.42466        -0.002357     -0.004301      0.004174
     17.26689      6.56796      1.19060        -0.003262      0.001637      0.000802
     14.33687     10.78276      2.41972         0.002054     -0.004082      0.001326
     14.33589     11.61442      1.18480         0.000447      0.001428      0.000516
     12.13185      6.97944      6.20726         0.003415     -0.004483     -0.003909
     11.40157      6.56561      7.43673         0.003278     -0.001087     -0.001473
     14.33287     10.78556      6.20893         0.000235     -0.003731     -0.000286
     14.33094     11.61837      7.44274         0.000203      0.002227      0.000192
     16.54727      6.98630      6.21457        -0.001811     -0.004856     -0.005079
     17.27629      6.56722      7.44326        -0.000557     -0.000118     -0.000337
      9.38879      5.36405     14.87082        -0.002820      0.004077      0.001954
     10.11473      5.76745     16.10706        -0.000280      0.003410      0.004102
      7.17038      1.58748     14.84303         0.001038      0.005137      0.000031
      7.17067      0.74947     16.07524         0.000192     -0.000381     -0.000699
      4.94868      5.39705     14.85709         0.001849      0.001167      0.003136
      4.22127      5.80236     16.09267         0.003121      0.003649      0.000752
      9.66904      4.24894     11.53838         0.003092      0.000549     -0.001337
      5.81668      6.20274     11.49479         0.001944      0.004617     -0.001874
      6.03225      1.91936     11.53938        -0.003206      0.001740     -0.001286
     11.86677      8.13042      2.91538         0.004808     -0.001865      0.000455
     15.68102      6.17147      2.88617         0.002464     -0.012825      0.002701
     15.46723     10.43307      2.90681         0.002903      0.001372     -0.000908
     12.99884      6.17109      5.75281        -0.004305     -0.015160     -0.006450
     13.20317     10.43262      5.72223        -0.001335      0.001364     -0.002715
     16.82127      8.14214      5.71672        -0.005097     -0.003322     -0.001065
      8.51059      6.16893     14.43596        -0.003686      0.001622      0.005098
      8.30192      1.93858     14.36130         0.002465      0.003975      0.001892
      4.68147      4.24056     14.35990        -0.001219      0.000201      0.003901
     11.85556      8.13305      5.70626         0.007312     -0.001974      0.001322
     15.68351      6.17712      5.75516         0.001050     -0.011512     -0.003280
     15.46415     10.43816      5.72209         0.001052      0.000790     -0.001782
      9.68707      4.22878     14.34237        -0.002229      0.001427      0.002360
      5.79960      6.21651     14.39346         0.002131      0.001967      0.005017
      6.03883      1.93525     14.35879        -0.004338      0.001342     -0.000502
      8.56847      6.23917     11.53958        -0.000771      0.002044      0.000057
      8.29925      1.91545     11.54022         0.002013     -0.001699      0.001209
      4.65197      4.24815     11.55900        -0.001746      0.002206     -0.000601
     12.99970      6.16258      2.89675        -0.004599     -0.014827      0.002682
     13.20652     10.43349      2.90737        -0.002710      0.000405      0.001050
     16.82048      8.13569      2.92466        -0.004148     -0.001774     -0.000173
      7.16598      4.19214     12.81691        -0.000038     -0.000357     -0.006809
     14.34100      8.15022      4.31923         0.002127     -0.013899      0.000306
      7.17690      8.03243     12.95297        -0.003398     -0.000237      0.002049
     14.35509      4.48038      4.32837         0.003200     -0.030717      0.000283
 -----------------------------------------------------------------------------------
    total drift:                               -0.002328      0.020534      0.007625


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -792.26188457 eV

  energy  without entropy=     -792.26188457  energy(sigma->0) =     -792.26188457
 


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


    POTLOK:  cpu time    0.3837: real time    0.7534


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


 stress matrix after NEB project (eV)
     -1.44696      0.09760      0.16275
      0.09760     -2.32309      0.08252
      0.16275      0.08252     -4.83691
  FORCES: max atom, RMS     0.030885    0.007303
  FORCE total and by dimension    0.075547    0.030717
  Stress total and by dimension    5.565225    4.836905
 writing wavefunctions
     LOOP+:  cpu time  112.9447: real time  222.6069
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.285   6.310   4.091  10.687
  2        0.298   6.350   4.027  10.676
  3        0.288   6.312   4.093  10.693
  4        0.295   6.323   4.106  10.724
  5        0.350   6.478   4.269  11.098
  6        0.295   6.323   4.105  10.722
  7        0.642   0.047   0.000   0.689
  8        0.640   0.047   0.000   0.688
  9        0.641   0.047   0.000   0.689
 10        0.643   0.047   0.000   0.689
 11        0.641   0.047   0.000   0.688
 12        0.641   0.047   0.000   0.689
 13        0.641   0.047   0.000   0.688
 14        0.642   0.047   0.000   0.689
 15        0.643   0.047   0.000   0.689
 16        0.639   0.048   0.000   0.686
 17        0.641   0.047   0.000   0.688
 18        0.642   0.047   0.000   0.689
 19        0.642   0.047   0.000   0.689
 20        0.641   0.047   0.000   0.688
 21        0.642   0.047   0.000   0.689
 22        0.642   0.047   0.000   0.689
 23        0.639   0.048   0.000   0.686
 24        0.641   0.047   0.000   0.688
 25        0.642   0.047   0.000   0.689
 26        0.641   0.047   0.000   0.688
 27        0.642   0.047   0.000   0.689
 28        0.641   0.047   0.000   0.688
 29        0.641   0.047   0.000   0.689
 30        0.642   0.047   0.000   0.689
 31        0.627   0.119   0.000   0.746
 32        0.871   1.769   0.000   2.640
 33        0.872   1.769   0.000   2.641
 34        0.871   1.769   0.000   2.640
 35        0.871   1.770   0.000   2.641
 36        0.871   1.769   0.000   2.640
 37        0.871   1.768   0.000   2.640
 38        0.871   1.769   0.000   2.640
 39        0.871   1.768   0.000   2.639
 40        0.871   1.770   0.000   2.640
 41        0.872   1.769   0.000   2.641
 42        0.871   1.768   0.000   2.640
 43        0.871   1.769   0.000   2.640
 44        0.871   1.770   0.000   2.641
 45        0.871   1.769   0.000   2.639
 46        0.871   1.768   0.000   2.639
 47        0.871   1.769   0.000   2.640
 48        0.872   1.768   0.000   2.640
 49        0.871   1.768   0.000   2.640
 50        0.871   1.769   0.000   2.641
 51        0.871   1.769   0.000   2.640
 52        0.871   1.769   0.000   2.640
 53        0.871   1.769   0.000   2.639
 54        0.871   1.768   0.000   2.639
 55        0.871   1.769   0.000   2.640
 56        0.861   1.698   0.000   2.559
 57        0.867   1.772   0.000   2.639
 58        0.862   1.698   0.000   2.560
 59        0.867   1.771   0.000   2.638
 60        0.861   1.695   0.000   2.557
 61        0.866   1.771   0.000   2.637
 62        0.860   1.703   0.000   2.563
 63        0.866   1.771   0.000   2.637
 64        0.860   1.702   0.000   2.562
 65        0.866   1.770   0.000   2.636
 66        0.862   1.697   0.000   2.559
 67        0.866   1.772   0.000   2.638
 68        0.860   1.703   0.000   2.563
 69        0.866   1.771   0.000   2.637
 70        0.862   1.697   0.000   2.559
 71        0.866   1.772   0.000   2.638
 72        0.860   1.703   0.000   2.562
 73        0.866   1.771   0.000   2.637
 74        0.862   1.700   0.000   2.563
 75        0.867   1.773   0.000   2.640
 76        0.862   1.696   0.000   2.558
 77        0.866   1.772   0.000   2.638
 78        0.862   1.699   0.000   2.561
 79        0.866   1.772   0.000   2.639
 80        1.569   3.579   0.000   5.148
 81        1.574   3.578   0.000   5.152
 82        1.570   3.579   0.000   5.149
 83        1.570   3.579   0.000   5.148
 84        1.571   3.582   0.000   5.152
 85        1.571   3.579   0.000   5.150
 86        1.571   3.582   0.000   5.153
 87        1.571   3.580   0.000   5.150
 88        1.569   3.578   0.000   5.148
 89        1.574   3.582   0.000   5.156
 90        1.571   3.580   0.000   5.151
 91        1.569   3.579   0.000   5.148
 92        1.570   3.579   0.000   5.148
 93        1.571   3.583   0.000   5.153
 94        1.571   3.580   0.000   5.150
 95        1.570   3.578   0.000   5.148
 96        1.573   3.582   0.000   5.155
 97        1.570   3.581   0.000   5.151
 98        1.572   3.582   0.000   5.153
 99        1.570   3.580   0.000   5.150
100        1.569   3.577   0.000   5.146
101        1.571   3.583   0.000   5.154
102        1.571   3.580   0.000   5.150
103        1.569   3.579   0.000   5.148
104        1.568   3.470   0.000   5.038
105        1.569   3.464   0.000   5.033
106        1.571   3.507   0.000   5.078
107        1.618   3.311   0.000   4.928
------------------------------------------------
tot      103.481 223.123  24.692 351.296
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.023   0.020   2.827   2.871
  2        0.019   0.021   2.566   2.605
  3        0.022   0.019   2.807   2.849
  4        0.020   0.018   2.704   2.743
  5        0.001   0.002   0.247   0.250
  6        0.021   0.018   2.705   2.744
  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   0.003   0.000   0.003
 33        0.000   0.003   0.000   0.004
 34        0.000   0.002   0.000   0.002
 35       -0.000  -0.001   0.000  -0.001
 36       -0.000  -0.002   0.000  -0.002
 37       -0.000   0.001   0.000   0.001
 38       -0.000  -0.001   0.000  -0.002
 39       -0.000   0.001   0.000   0.001
 40       -0.000  -0.002   0.000  -0.002
 41        0.000   0.004   0.000   0.004
 42        0.000   0.003   0.000   0.003
 43        0.000   0.003   0.000   0.004
 44       -0.000  -0.001   0.000  -0.001
 45       -0.000  -0.002   0.000  -0.002
 46       -0.000   0.001   0.000   0.001
 47        0.000   0.003   0.000   0.003
 48        0.000   0.004   0.000   0.004
 49        0.000   0.003   0.000   0.003
 50        0.000   0.003   0.000   0.004
 51        0.000   0.002   0.000   0.002
 52        0.000   0.003   0.000   0.003
 53       -0.000  -0.002   0.000  -0.002
 54       -0.000   0.001   0.000   0.001
 55       -0.000  -0.002   0.000  -0.002
 56        0.003   0.019   0.000   0.022
 57       -0.001  -0.005   0.000  -0.006
 58        0.003   0.018   0.000   0.021
 59       -0.001  -0.006   0.000  -0.007
 60        0.004   0.023   0.000   0.027
 61       -0.001  -0.003   0.000  -0.003
 62        0.001   0.004   0.000   0.005
 63       -0.000   0.002   0.000   0.002
 64        0.001   0.002   0.000   0.003
 65       -0.000   0.003   0.000   0.003
 66        0.004   0.020   0.000   0.024
 67       -0.001  -0.001   0.000  -0.002
 68        0.001   0.004   0.000   0.005
 69       -0.000   0.002   0.000   0.002
 70        0.004   0.020   0.000   0.024
 71       -0.001  -0.001   0.000  -0.002
 72        0.001   0.002   0.000   0.003
 73       -0.000   0.002   0.000   0.002
 74        0.003   0.020   0.000   0.024
 75       -0.001  -0.006   0.000  -0.007
 76        0.005   0.025   0.000   0.029
 77       -0.001  -0.003   0.000  -0.004
 78        0.004   0.022   0.000   0.025
 79       -0.001  -0.006   0.000  -0.008
 80        0.000  -0.009   0.000  -0.009
 81       -0.001  -0.005   0.000  -0.006
 82        0.001  -0.010   0.000  -0.009
 83        0.001  -0.011   0.000  -0.011
 84        0.000   0.018   0.000   0.018
 85        0.001  -0.011   0.000  -0.010
 86        0.000   0.010   0.000   0.010
 87        0.001  -0.011   0.000  -0.010
 88        0.001  -0.012   0.000  -0.012
 89       -0.001  -0.006   0.000  -0.007
 90        0.000  -0.013   0.000  -0.013
 91        0.001  -0.012   0.000  -0.012
 92        0.001  -0.012   0.000  -0.011
 93        0.000   0.017   0.000   0.018
 94        0.001  -0.011   0.000  -0.010
 95        0.001  -0.012   0.000  -0.012
 96       -0.001  -0.005   0.000  -0.006
 97        0.000  -0.013   0.000  -0.012
 98       -0.001  -0.006   0.000  -0.008
 99        0.001  -0.010   0.000  -0.009
100        0.001  -0.009   0.000  -0.009
101        0.000   0.010   0.000   0.010
102        0.001  -0.011   0.000  -0.010
103        0.001  -0.012   0.000  -0.011
104       -0.000  -0.022   0.000  -0.022
105       -0.001  -0.022   0.000  -0.023
106        0.002   0.035   0.000   0.038
107       -0.000  -0.019   0.000  -0.019
------------------------------------------------
tot        0.146   0.110  13.857  14.113
 

 total amount of memory used by VASP on root node   194478. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      33132. kBytes
   fftplans  :       9787. kBytes
   grid      :      28232. kBytes
   one-center:        342. kBytes
   wavefun   :      92985. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      209.465
                            User time (sec):      185.446
                          System time (sec):       24.020
                         Elapsed time (sec):      413.363
  
                   Maximum memory used (kb):      399732.
                   Average memory used (kb):           0.
  
                          Minor page faults:       125546
                          Major page faults:            6
                 Voluntary context switches:         6679
