 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.11.26  17:53:09
 running on   96 total cores
 distrk:  each k-point on   96 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  12 cores,    8 groups


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


 INCAR:
 POTCAR:    PAW_PBE Mg 13Apr2007                  
 POTCAR:    PAW_PBE V_sv 02Aug2007                
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Mg 13Apr2007                  
   VRHFIN =Mg: s2p0                                                             
   LEXCH  = PE                                                                  
   EATOM  =    23.0369 eV,    1.6932 Ry                                         
                                                                                
   TITEL  = PAW_PBE Mg 13Apr2007                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   24.305; ZVAL   =    2.000    mass and valenz                      
   RCORE  =    2.000    outmost cutoff radius                                   
   RWIGS  =    2.880; RWIGS  =    1.524    wigner-seitz radius (au A)           
   ENMAX  =  200.000; ENMIN  =  100.000 eV                                      
   RCLOC  =    1.506    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  454.734                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.045    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.025    radius for radial grids                                 
   RDEPT  =    1.942    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -1259.6230   2.0000                                         
     2  0  0.50       -79.8442   2.0000                                         
     2  1  1.50       -46.6121   6.0000                                         
     3  0  0.50        -4.7055   2.0000                                         
     3  1  0.50        -1.3660   0.0000                                         
     3  2  1.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -4.7054661     23  2.000                                             
     0     27.2116520     23  2.000                                             
     1      1.3605826     23  2.000                                             
     1     27.2116520     23  2.000                                             
     2     -1.3605826     23  2.000                                             
  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
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           5
   number of lm-projection operators is LMMAX =          13
 
 POTCAR:    PAW_PBE V_sv 02Aug2007                
   VRHFIN =V: p6 d4 s1                                                          
   LEXCH  = PE                                                                  
   EATOM  =  1952.1149 eV,  143.4764 Ry                                         
                                                                                
   TITEL  = PAW_PBE V_sv 02Aug2007                                              
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   50.941; ZVAL   =   13.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.300; RWIGS  =    1.217    wigner-seitz radius (au A)           
   ENMAX  =  263.673; ENMIN  =  197.755 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  526.568                                                            
   RMAX   =    2.359    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.430    radius for radial grids                                 
   RDEPT  =    1.870    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    8 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -5360.7193   2.0000                                         
     2  0  0.50      -598.4546   2.0000                                         
     2  1  1.50      -499.0155   6.0000                                         
     3  0  0.50       -66.5711   2.0000                                         
     4  0  0.50        -3.8743   1.0000                                         
     3  1  1.50       -40.5282   6.0000                                         
     3  2  2.50        -2.4291   4.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -66.5711413     23  1.800                                             
     0     -3.8742736     23  2.300                                             
     1    -40.5282350     23  2.000                                             
     1      5.4423304     23  2.000                                             
     2     -2.4290848     23  2.300                                             
     2     -1.0472431     23  2.300                                             
     3     -1.3605826     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=           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
  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
    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 Mg 13Apr2007                  :
 energy of atom  1       EATOM=  -23.0369
 kinetic energy error for atom=    0.0000 (will be added to EATOM!!)
  PAW_PBE V_sv 02Aug2007                :
 energy of atom  2       EATOM=-1952.1149
 kinetic energy error for atom=    0.0065 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  4       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  5       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Mg  V  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: Mg  V  H  C  O                          
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.746  0.748  0.749-  87 1.98 102 2.02 104 2.03 110 2.04  95 2.08   2 3.39
   2  0.506  0.748  0.749- 106 1.98  97 2.02  88 2.03 110 2.04 103 2.08   1 3.39
   3  0.256  0.252  0.251-  99 2.00 111 2.01  90 2.02  92 2.03 107 2.07   4 3.28
   4  0.488  0.254  0.251-  94 1.99 111 2.01 109 2.02 100 2.03  91 2.07   3 3.28
   5  0.743  0.512  0.751- 110 1.93  86 1.96 105 1.96 101 1.96  96 1.97
   6  0.242  0.510  0.251- 112 1.60  98 1.95  93 1.96  89 1.99 108 1.99 111 2.14
   7  0.944  0.378  0.566-  37 1.09
   8  0.679  0.947  0.561-  38 1.09
   9  0.377  0.675  0.557-  39 1.09
  10  0.053  0.619  0.066-  40 1.09
  11  0.320  0.054  0.060-  41 1.09
  12  0.622  0.326  0.061-  42 1.09
  13  0.053  0.320  0.445-  43 1.09
  14  0.324  0.619  0.436-  44 1.09
  15  0.625  0.054  0.439-  45 1.09
  16  0.951  0.672  0.941-  46 1.09
  17  0.673  0.376  0.936-  47 1.09
  18  0.375  0.945  0.939-  48 1.09
  19  0.058  0.615  0.435-  49 1.09
  20  0.322  0.052  0.439-  50 1.09
  21  0.622  0.323  0.442-  51 1.09
  22  0.947  0.376  0.935-  52 1.09
  23  0.679  0.946  0.940-  53 1.09
  24  0.376  0.674  0.940-  54 1.09
  25  0.949  0.673  0.556-  55 1.09
  26  0.675  0.379  0.563-  56 1.09
  27  0.376  0.945  0.561-  57 1.09
  28  0.049  0.323  0.059-  58 1.09
  29  0.325  0.623  0.065-  59 1.09
  30  0.624  0.055  0.060-  60 1.09
  31  0.664  0.672  0.824- 110 0.98
  32  0.328  0.339  0.179- 111 0.98
  33  0.290  0.708  0.257-  85 1.09
  34  0.428  0.665  0.231-  85 1.10
  35  0.376  0.733  0.320-  85 1.10
  36  0.331  0.803  0.231-  85 1.10
  37  0.969  0.429  0.537-   7 1.09  43 1.39  62 1.40
  38  0.601  0.971  0.534-   8 1.09  45 1.39  64 1.40
  39  0.429  0.598  0.531-   9 1.09  44 1.39  66 1.41
  40  0.030  0.566  0.036-  10 1.09  46 1.39  68 1.40
  41  0.398  0.030  0.033-  11 1.09  48 1.39  70 1.40
  42  0.569  0.402  0.034-  12 1.09  47 1.39  72 1.40
  43  0.030  0.397  0.470-  13 1.09  37 1.39  74 1.40
  44  0.400  0.567  0.464-  14 1.09  39 1.39  76 1.40
  45  0.571  0.029  0.466-  15 1.09  38 1.39  78 1.40
  46  0.974  0.596  0.967-  16 1.09  40 1.39  80 1.41
  47  0.597  0.430  0.965-  17 1.09  42 1.39  82 1.40
  48  0.429  0.970  0.966-  18 1.09  41 1.39  84 1.40
  49  0.033  0.564  0.464-  19 1.09  55 1.39  74 1.40
  50  0.400  0.028  0.467-  20 1.09  57 1.39  78 1.40
  51  0.569  0.400  0.468-  21 1.09  56 1.39  76 1.40
  52  0.971  0.429  0.964-  22 1.09  58 1.39  80 1.40
  53  0.601  0.970  0.966-  23 1.09  60 1.39  84 1.40
  54  0.429  0.598  0.967-  24 1.09  59 1.39  82 1.41
  55  0.973  0.596  0.532-  25 1.09  49 1.39  62 1.41
  56  0.598  0.431  0.535-  26 1.09  51 1.39  66 1.40
  57  0.429  0.969  0.534-  27 1.09  50 1.39  64 1.40
  58  0.027  0.399  0.033-  28 1.09  52 1.39  68 1.40
  59  0.401  0.569  0.036-  29 1.09  54 1.39  72 1.40
  60  0.570  0.030  0.033-  30 1.09  53 1.39  70 1.40
  61  0.874  0.567  0.639- 104 1.26  86 1.31  62 1.49
  62  0.941  0.529  0.568-  37 1.40  55 1.41  61 1.49
  63  0.563  0.875  0.640- 106 1.28  87 1.28  64 1.50
  64  0.530  0.940  0.568-  38 1.40  57 1.40  63 1.50
  65  0.559  0.567  0.639-  88 1.26 105 1.31  66 1.49
  66  0.529  0.530  0.568-  56 1.40  39 1.41  65 1.49
  67  0.119  0.433  0.143- 107 1.26  89 1.30  68 1.50
  68  0.057  0.468  0.069-  40 1.40  58 1.40  67 1.50
  69  0.435  0.127  0.138-  90 1.28 109 1.28  70 1.50
  70  0.469  0.060  0.067-  41 1.40  60 1.40  69 1.50
  71  0.441  0.437  0.143-  91 1.26 108 1.30  72 1.50
  72  0.471  0.471  0.070-  59 1.40  42 1.40  71 1.50
  73  0.127  0.427  0.361-  92 1.25  98 1.30  74 1.50
  74  0.062  0.464  0.433-  49 1.40  43 1.40  73 1.50
  75  0.440  0.431  0.360- 100 1.25  93 1.30  76 1.50
  76  0.470  0.468  0.432-  44 1.40  51 1.40  75 1.50
  77  0.437  0.124  0.361-  99 1.27  94 1.27  78 1.50
  78  0.470  0.058  0.432-  50 1.40  45 1.40  77 1.50
  79  0.881  0.562  0.857-  95 1.26 101 1.31  80 1.49
  80  0.944  0.527  0.930-  52 1.40  46 1.41  79 1.49
  81  0.556  0.561  0.857- 103 1.26  96 1.31  82 1.49
  82  0.527  0.528  0.931-  47 1.40  54 1.41  81 1.49
  83  0.564  0.872  0.863- 102 1.28  97 1.28  84 1.50
  84  0.530  0.939  0.933-  53 1.40  48 1.40  83 1.50
  85  0.356  0.727  0.260-  33 1.09  36 1.10  34 1.10  35 1.10
  86  0.843  0.503  0.670-  61 1.31   5 1.96
  87  0.657  0.848  0.667-  63 1.28   1 1.98
  88  0.494  0.656  0.666-  65 1.26   2 2.03
  89  0.148  0.499  0.171-  67 1.30   6 1.99
  90  0.342  0.154  0.165-  69 1.28   3 2.02
  91  0.508  0.350  0.172-  71 1.26   4 2.07
  92  0.148  0.339  0.334-  73 1.25   3 2.03
  93  0.346  0.495  0.331-  75 1.30   6 1.96
  94  0.504  0.152  0.333-  77 1.27   4 1.99
  95  0.860  0.650  0.829-  79 1.26   1 2.08
  96  0.651  0.496  0.828-  81 1.31   5 1.97
  97  0.498  0.843  0.836-  83 1.28   2 2.02
  98  0.158  0.491  0.332-  73 1.30   6 1.95
  99  0.344  0.150  0.333-  77 1.27   3 2.00
 100  0.507  0.342  0.333-  75 1.25   4 2.03
 101  0.850  0.498  0.828-  79 1.31   5 1.96
 102  0.659  0.844  0.836-  83 1.28   1 2.02
 103  0.490  0.649  0.828-  81 1.26   2 2.08
 104  0.850  0.656  0.666-  61 1.26   1 2.03
 105  0.653  0.503  0.669-  65 1.31   5 1.96
 106  0.496  0.848  0.667-  63 1.28   2 1.98
 107  0.139  0.346  0.172-  67 1.26   3 2.07
 108  0.346  0.502  0.170-  71 1.30   6 1.99
 109  0.502  0.155  0.165-  69 1.28   4 2.02
 110  0.669  0.662  0.769-  31 0.98   5 1.93   2 2.04   1 2.04
 111  0.327  0.342  0.235-  32 0.98   4 2.01   3 2.01   6 2.14
 112  0.175  0.637  0.250-   6 1.60
 

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
  0.035509 -0.019725  0.000037      1.000000
  0.000000  0.039639 -0.000081      1.000000
  0.035509  0.019914 -0.000044      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    272
   number of dos      NEDOS =    301   number of ions     NIONS =    112
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  22523
   dimension x,y,z NGX =   108 NGY =  108 NGZ =  140
   dimension x,y,z NGXF=   216 NGYF=  216 NGZF=  280
   support grid    NGXF=   216 NGYF=  216 NGZF=  280
   ions per type =               4   2  30  49  27
 NGX,Y,Z   is equivalent  to a cutoff of  12.75, 12.44, 13.31 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.50, 24.89, 26.61 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   105 NGY =  107 NGZ =  130
 SYSTEM =  unknown system                          
 POSCAR =  Mg  V  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.  26.18 26.83 32.53*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    150;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.453E-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 =  24.30 50.94  1.00 12.01 16.00
  Ionic Valenz
   ZVAL   =   2.00 13.00  1.00  4.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00
   NELECT =     422.0000    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 =  0.92E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      27.74       187.21
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.841520  1.590242  9.635044  0.708156
  Thomas-Fermi vector in A             =   1.956078
 
 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 :     3107.02
      direct lattice vectors                 reciprocal lattice vectors
    14.081100000  0.000000000  0.000000000     0.071017179 -0.039450738  0.000073945
     7.007094908 12.613810103  0.000000000     0.000000000  0.079278187 -0.000162046
     0.001648667  0.035755780 17.492863380     0.000000000  0.000000000  0.057166170

  length of vectors
    14.081100000 14.429400000 17.492900000     0.081239189  0.079278353  0.057166170


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     3107.02
      direct lattice vectors                 reciprocal lattice vectors
    14.081100000  0.000000000  0.000000000     0.071017179 -0.039450738  0.000073945
     7.007094908 12.613810103  0.000000000     0.000000000  0.079278187 -0.000162046
     0.001648667  0.035755780 17.492863380     0.000000000  0.000000000  0.057166170

  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
   0.03550859 -0.01972537  0.00003697       0.250
   0.00000000  0.03963909 -0.00008102       0.250
   0.03550859  0.01991372 -0.00004405       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) 
   0.74621996  0.74841109  0.74882080
   0.50566506  0.74808395  0.74871962
   0.25617887  0.25182987  0.25103323
   0.48773106  0.25392071  0.25093490
   0.74325784  0.51177046  0.75077589
   0.24212164  0.51038080  0.25124703
   0.94351981  0.37837804  0.56553920
   0.67921987  0.94683355  0.56078869
   0.37667984  0.67513651  0.55672875
   0.05285114  0.61887409  0.06571537
   0.32015804  0.05384029  0.05981868
   0.62176000  0.32559929  0.06075678
   0.05311341  0.31998161  0.44475909
   0.32370123  0.61895873  0.43551246
   0.62502691  0.05374552  0.43892643
   0.95124641  0.67225183  0.94119125
   0.67291783  0.37632329  0.93633899
   0.37503457  0.94460287  0.93939452
   0.05836039  0.61504288  0.43533925
   0.32160630  0.05160842  0.43940205
   0.62181595  0.32306655  0.44244215
   0.94743623  0.37625362  0.93462686
   0.67910455  0.94591148  0.93976896
   0.37592275  0.67373056  0.94028746
   0.94909484  0.67340224  0.55632859
   0.67524067  0.37929125  0.56332630
   0.37555157  0.94483028  0.56131634
   0.04931336  0.32301352  0.05897777
   0.32517931  0.62289159  0.06499050
   0.62394596  0.05524335  0.06015425
   0.66358063  0.67242927  0.82433788
   0.32849345  0.33919411  0.17926911
   0.29040184  0.70788247  0.25660179
   0.42845723  0.66503451  0.23103879
   0.37583687  0.73272115  0.31951716
   0.33144840  0.80346293  0.23104336
   0.96934615  0.42948822  0.53689724
   0.60101458  0.97053825  0.53375481
   0.42947677  0.59801368  0.53135498
   0.02969752  0.56631263  0.03635711
   0.39847424  0.02964570  0.03285626
   0.56874045  0.40162909  0.03375548
   0.02985367  0.39711791  0.46985847
   0.40016826  0.56692190  0.46411670
   0.57128317  0.02926114  0.46637190
   0.97360372  0.59578525  0.96733963
   0.59686629  0.42975809  0.96468598
   0.42867728  0.96960002  0.96626262
   0.03329985  0.56364667  0.46448142
   0.39965341  0.02806884  0.46663601
   0.56891774  0.39996899  0.46809661
   0.97100570  0.42877585  0.96356152
   0.60057433  0.97035498  0.96646156
   0.42887601  0.59751434  0.96705037
   0.97288538  0.59595415  0.53159222
   0.59828437  0.43112524  0.53524513
   0.42933078  0.96939744  0.53403435
   0.02722973  0.39926130  0.03254699
   0.40082048  0.56942244  0.03617475
   0.57029221  0.03044826  0.03304033
   0.87404128  0.56655336  0.63943620
   0.94056026  0.52913653  0.56836264
   0.56310442  0.87499113  0.63956253
   0.53015968  0.94034290  0.56811054
   0.55865073  0.56679695  0.63880279
   0.52860174  0.53040104  0.56751658
   0.11920785  0.43345160  0.14302004
   0.05696915  0.46774126  0.06937572
   0.43548940  0.12716302  0.13759554
   0.46911466  0.06038017  0.06672893
   0.44117551  0.43724500  0.14332359
   0.47051411  0.47106235  0.06989079
   0.12735280  0.42683839  0.36110555
   0.06219737  0.46391386  0.43318008
   0.44047237  0.43092477  0.36013315
   0.46976090  0.46753291  0.43206134
   0.43717720  0.12416831  0.36090547
   0.47042740  0.05840108  0.43237404
   0.88141093  0.56206902  0.85743081
   0.94396559  0.52723595  0.93036398
   0.55577354  0.56125737  0.85737479
   0.52688659  0.52787967  0.93065038
   0.56399861  0.87173175  0.86255347
   0.52997428  0.93948800  0.93262776
   0.35639569  0.72734404  0.25954985
   0.84315013  0.50283384  0.66980629
   0.65673604  0.84843065  0.66721667
   0.49396103  0.65629738  0.66561373
   0.14834270  0.49937671  0.17079651
   0.34159321  0.15367999  0.16472203
   0.50835639  0.34989521  0.17223138
   0.14816291  0.33868143  0.33384129
   0.34614876  0.49527931  0.33087779
   0.50363361  0.15162278  0.33334680
   0.86012623  0.65011253  0.82879056
   0.65090061  0.49592990  0.82824119
   0.49784499  0.84307368  0.83563335
   0.15756169  0.49117802  0.33179817
   0.34368404  0.15025499  0.33343255
   0.50709597  0.34244744  0.33317873
   0.85040757  0.49762006  0.82798108
   0.65857324  0.84358736  0.83564878
   0.49007821  0.64916976  0.82828292
   0.85004270  0.65611151  0.66601789
   0.65301183  0.50264655  0.66903341
   0.49636553  0.84802005  0.66747734
   0.13942816  0.34582735  0.17170545
   0.34568394  0.50248054  0.17048781
   0.50189859  0.15525187  0.16451623
   0.66861373  0.66249220  0.76880324
   0.32700571  0.34201941  0.23498669
   0.17531722  0.63705415  0.24974871
 
 position of ions in cartesian coordinates  (Angst):
  15.75302000  9.46709000 13.09902000
  12.36345000  9.46296000 13.09725000
   5.37229000  3.18551000  4.39129000
   8.64745000  3.21188000  4.38957000
  14.05315000  6.48222000 13.13322000
   6.98604000  6.44683000  4.39503000
  15.93806000  4.79301000  9.89290000
  16.19964000 11.96323000  9.80980000
  10.03573000  8.53595000  9.73878000
   5.08082000  7.80871000  1.14955000
   4.88554000  0.68127000  1.04640000
  11.03667000  4.10922000  1.06281000
   2.99077000  4.05209000  7.78011000
   8.89589000  7.82300000  7.61836000
   9.17839000  0.69363000  7.67808000
  18.10668000  8.51331000 16.46413000
  12.11390000  4.78035000 16.37925000
  11.90137000 11.94863000 16.43270000
   5.13216000  7.77360000  7.61533000
   4.89092000  0.66669000  7.68640000
  11.02034000  4.09092000  7.73958000
  15.97893000  4.77941000 16.34930000
  16.19218000 11.96515000 16.43925000
  10.01585000  8.53193000 16.44832000
  18.08381000  8.51406000  9.73178000
  12.16679000  4.80445000  9.85419000
  11.90962000 11.93798000  9.81903000
   2.95787000  4.07654000  1.03169000
   8.94365000  7.85936000  1.13687000
   9.17304000  0.69898000  1.05227000
  14.05708000  8.51137000 14.42003000
   7.00261000  4.28494000  3.13593000
   9.04980000  8.93827000  4.48870000
  10.69349000  8.39688000  4.04153000
  10.42697000  9.25383000  5.58927000
  10.29748000 10.14299000  4.04161000
  16.65981000  5.43668000  9.39187000
  15.26448000 12.26127000  9.33690000
  10.23872000  7.56223000  9.29492000
   4.38644000  7.14466000  0.63599000
   5.81874000  0.37512000  0.57475000
  10.82280000  5.06728000  0.59048000
   3.20379000  5.02597000  8.21917000
   9.60805000  7.16764000  8.11873000
   8.25010000  0.38577000  8.15818000
  17.88573000  7.54971000 16.92154000
  11.41748000  5.45538000 16.87512000
  12.83192000 12.26490000 16.90270000
   4.41919000  7.12634000  8.12511000
   5.82501000  0.37074000  8.16280000
  10.81438000  5.06187000  8.18835000
  16.67889000  5.44295000 16.85545000
  15.25771000 12.27443000 16.90618000
  10.22748000  7.57151000 16.91648000
  17.87608000  7.53626000  9.29907000
  11.44632000  5.45727000  9.36297000
  12.83899000 12.24689000  9.34179000
   3.18114000  5.03737000  0.56934000
   9.63405000  7.18388000  0.63280000
   8.24375000  0.38525000  0.57797000
  16.27841000  7.16926000 11.18557000
  16.95277000  6.69475000  9.94229000
  14.06133000 11.05984000 11.18778000
  14.05524000 11.88162000  9.93788000
  11.83907000  7.17231000 11.17449000
  11.16080000  6.71067000  9.92749000
   4.71605000  5.47259000  2.50183000
   4.07981000  5.90248000  1.21358000
   7.02344000  1.60893000  2.40694000
   7.02885000  0.76401000  1.16728000
   9.27629000  5.52045000  2.50714000
   9.92625000  5.94439000  1.22259000
   4.78476000  5.39697000  6.31677000
   4.12721000  5.86721000  7.57756000
   9.22246000  5.44848000  6.29976000
   9.89151000  5.91282000  7.55799000
   7.02659000  1.57914000  6.31327000
   7.03407000  0.75212000  7.56346000
  16.35112000  7.12049000 14.99892000
  16.98800000  6.68372000 16.27473000
  11.76010000  7.11025000 14.99794000
  11.11958000  6.69185000 16.27974000
  14.05145000 11.02670000 15.08853000
  14.04724000 11.88387000 16.31433000
  10.11544000  9.18386000  4.54027000
  15.39699000  6.36660000 11.71683000
  15.19370000 10.72580000 11.67153000
  11.55535000  8.30221000 11.64349000
   5.58829000  6.30515000  2.98772000
   5.88713000  1.94438000  2.88146000
   9.61025000  4.41967000  3.01282000
   4.46002000  4.28400000  5.83984000
   8.34517000  6.25919000  5.78800000
   8.15470000  1.92446000  5.83119000
  16.66829000  8.23003000 14.49792000
  12.64179000  6.28518000 14.48831000
  12.91908000 10.66425000 14.61762000
   5.66092000  6.20749000  5.80410000
   5.89285000  1.90721000  5.83269000
   9.54058000  4.33148000  5.82825000
  15.46291000  6.30649000 14.48376000
  15.18591000 10.67073000 14.61789000
  11.45100000  8.21812000 14.48904000
  16.56807000  8.29988000 11.65056000
  12.71832000  6.36421000 11.70331000
  12.93263000 10.72063000 11.67609000
   4.38683000  4.36834000  3.00362000
   8.38882000  6.34429000  2.98232000
   8.15542000  1.96420000  2.87786000
  14.05823000  8.38404000 13.44857000
   7.00155000  4.32257000  4.11059000
   6.93297000  8.04461000  4.36882000
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   83653
 k-point  2 :   0.5000-0.0000 0.0000  plane waves:   83676
 k-point  3 :   0.0000 0.5000-0.0000  plane waves:   83692
 k-point  4 :   0.5000 0.5000-0.0000  plane waves:   83696

 maximum and minimum number of plane-waves per node :      7011     6921

 maximum number of plane-waves:     83696
 maximum index in each direction: 
   IXMAX=   26   IYMAX=   26   IZMAX=   32
   IXMIN=  -26   IYMIN=  -27   IZMIN=  -32

 NGX is ok and might be reduce to 106
 NGY is ok and might be reduce to 108
 NGZ is ok and might be reduce to 130

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


 total amount of memory used by VASP on root node   195055. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      32666. kBytes
   fftplans  :       9846. kBytes
   grid      :      29901. kBytes
   one-center:        311. kBytes
   wavefun   :      92331. kBytes
 
     INWAV:  cpu time   13.2660: real time   14.0692
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 53   NGY = 53   NGZ = 65
  (NGX  =216   NGY  =216   NGZ  =280)
  gives a total of 182585 points

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


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


 Maximum index for augmentation-charges          652 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.121
 Maximum number of real-space cells 3x 3x 2
 Maximum number of reciprocal cells 3x 3x 3

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


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


    POTLOK:  cpu time    0.4621: real time    0.4627
    SETDIJ:  cpu time    0.0259: real time    0.0260
    TRIAL :  cpu time   15.4377: real time   15.5093
    CORREC:  cpu time    4.3220: real time    4.3350
    CHARGE:  cpu time    1.0177: real time    1.0217
    --------------------------------------------
      LOOP:  cpu time   21.3038: real time   21.3929

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7840201E+03  (-0.1930902E-01)
 number of electron     422.0000005 magnetization       2.0000000
 augmentation part       32.1183574 magnetization       1.1207019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       269.28777562
  Ewald energy   TEWEN  =     17005.33627920
  -Hartree energ DENC   =    -37565.82348567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1470.77320017
  PAW double counting   =     38796.64934571   -38716.51812667
  entropy T*S    EENTRO =        -0.00119599
  eigenvalues    EBANDS =     -5298.65787320
  atomic energy  EATOM  =     23254.93484217
  ---------------------------------------------------
  free energy    TOTEN  =      -784.02008911 eV

  energy without entropy =     -784.01889312  energy(sigma->0) =     -784.01949112


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




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


    POTLOK:  cpu time    0.4538: real time    0.4567
    SETDIJ:  cpu time    0.0256: real time    0.0256
    TRIAL :  cpu time   14.8082: real time   14.8641
    CORREC:  cpu time    4.4676: real time    4.5013
    CHARGE:  cpu time    0.9765: real time    0.9788
    --------------------------------------------
      LOOP:  cpu time   20.7317: real time   20.8273

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6472836E-01  (-0.2843152E+00)
 number of electron     422.0000005 magnetization       2.0000001
 augmentation part       32.0958904 magnetization       1.0969143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       269.28777562
  Ewald energy   TEWEN  =     17005.33627920
  -Hartree energ DENC   =    -37565.22524209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1470.82725253
  PAW double counting   =     38796.90638486   -38716.76105403
  entropy T*S    EENTRO =        -0.00094740
  eigenvalues    EBANDS =     -5299.26040303
  atomic energy  EATOM  =     23254.93484217
  ---------------------------------------------------
  free energy    TOTEN  =      -783.95536076 eV

  energy without entropy =     -783.95441335  energy(sigma->0) =     -783.95488705


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




----------------------------------------- Iteration    1(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4576: real time    0.4585
    SETDIJ:  cpu time    0.0260: real time    0.0263
    TRIAL :  cpu time   14.5726: real time   14.6041
    CORREC:  cpu time    4.0373: real time    4.0391
    CHARGE:  cpu time    1.0798: real time    1.0807
    --------------------------------------------
      LOOP:  cpu time   20.1740: real time   20.2093

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2057051E+01  (-0.3062311E+02)
 number of electron     422.0000005 magnetization       2.0000000
 augmentation part       32.1347835 magnetization       1.1544993

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       269.28777562
  Ewald energy   TEWEN  =     17005.33627920
  -Hartree energ DENC   =    -37572.00330523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1470.61518879
  PAW double counting   =     38799.35573626   -38719.29561154
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5290.12826809
  atomic energy  EATOM  =     23254.93484217
  ---------------------------------------------------
  free energy    TOTEN  =      -781.89831023 eV

  energy without entropy =     -781.89831023  energy(sigma->0) =     -781.89831023


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




----------------------------------------- Iteration    1(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4557: real time    0.4565
    SETDIJ:  cpu time    0.0243: real time    0.0243
    TRIAL :  cpu time   14.9477: real time   14.9643
    CORREC:  cpu time    4.3003: real time    4.3025
    CHARGE:  cpu time    0.9854: real time    0.9901
    --------------------------------------------
      LOOP:  cpu time   20.7145: real time   20.7383

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3666078E-01  (-0.1395891E+00)
 number of electron     422.0000005 magnetization       2.0000000
 augmentation part       32.1343944 magnetization       1.1516739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       269.28777562
  Ewald energy   TEWEN  =     17005.33627920
  -Hartree energ DENC   =    -37556.39596440
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1470.98122868
  PAW double counting   =     38820.63097298   -38740.73124316
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5305.90554054
  atomic energy  EATOM  =     23254.93484217
  ---------------------------------------------------
  free energy    TOTEN  =      -781.86164945 eV

  energy without entropy =     -781.86164945  energy(sigma->0) =     -781.86164945


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




----------------------------------------- Iteration    1(   5)  ---------------------------------------


    POTLOK:  cpu time    0.4536: real time    0.4539
    SETDIJ:  cpu time    0.0241: real time    0.0241
    TRIAL :  cpu time   15.0314: real time   15.0545
    CORREC:  cpu time    4.3002: real time    4.3018
    CHARGE:  cpu time    0.8851: real time    0.8854
    --------------------------------------------
      LOOP:  cpu time   20.6951: real time   20.7206

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2694722E+00  (-0.9973424E-01)
 number of electron     422.0000005 magnetization       2.0000000
 augmentation part       32.1340492 magnetization       1.1494070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       269.28777562
  Ewald energy   TEWEN  =     17005.33627920
  -Hartree energ DENC   =    -37557.71914643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1470.97614875
  PAW double counting   =     38817.06525045   -38737.13053768
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5304.88173369
  atomic energy  EATOM  =     23254.93484217
  ---------------------------------------------------
  free energy    TOTEN  =      -782.13112161 eV

  energy without entropy =     -782.13112161  energy(sigma->0) =     -782.13112161


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




----------------------------------------- Iteration    1(   6)  ---------------------------------------


    POTLOK:  cpu time    0.4559: real time    0.4562
    SETDIJ:  cpu time    0.0260: real time    0.0260
    TRIAL :  cpu time   14.5548: real time   14.5628
    CORREC:  cpu time    4.1812: real time    4.1830
    CHARGE:  cpu time    0.9829: real time    0.9834
    --------------------------------------------
      LOOP:  cpu time   20.2019: real time   20.2125

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1941373E+00  (-0.7207270E-01)
 number of electron     422.0000005 magnetization       2.0000000
 augmentation part       32.1337844 magnetization       1.1476214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       269.28777562
  Ewald energy   TEWEN  =     17005.33627920
  -Hartree energ DENC   =    -37558.75013271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1470.97223844
  PAW double counting   =     38814.41997827   -38734.45873894
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5304.06750100
  atomic energy  EATOM  =     23254.93484217
  ---------------------------------------------------
  free energy    TOTEN  =      -782.32525895 eV

  energy without entropy =     -782.32525895  energy(sigma->0) =     -782.32525895


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




----------------------------------------- Iteration    1(   7)  ---------------------------------------


    POTLOK:  cpu time    0.4479: real time    0.4479
    SETDIJ:  cpu time    0.0247: real time    0.0247
    TRIAL :  cpu time   14.4409: real time   14.4568
    CORREC:  cpu time    4.1341: real time    4.1361
    CHARGE:  cpu time    0.9984: real time    0.9988
    --------------------------------------------
      LOOP:  cpu time   20.0468: real time   20.0652

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1412412E+00  (-0.1810306E+00)
 number of electron     422.0000005 magnetization       2.0000000
 augmentation part       32.1331158 magnetization       1.1427200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       269.28777562
  Ewald energy   TEWEN  =     17005.33627920
  -Hartree energ DENC   =    -37559.55616205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1470.96931926
  PAW double counting   =     38812.44276270   -38732.46146447
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5303.41985262
  atomic energy  EATOM  =     23254.93484217
  ---------------------------------------------------
  free energy    TOTEN  =      -782.46650020 eV

  energy without entropy =     -782.46650020  energy(sigma->0) =     -782.46650020


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




----------------------------------------- Iteration    1(   8)  ---------------------------------------


    POTLOK:  cpu time    0.4597: real time    0.4598
    SETDIJ:  cpu time    0.0248: real time    0.0248
    TRIAL :  cpu time   14.2998: real time   14.3123
    CORREC:  cpu time    4.1384: real time    4.1405
    CHARGE:  cpu time    0.9343: real time    0.9348
    --------------------------------------------
      LOOP:  cpu time   19.8578: real time   19.8729

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3396532E+00  (-0.1119363E+00)
 number of electron     422.0000005 magnetization       2.0000000
 augmentation part       32.1324526 magnetization       1.1390786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       269.28777562
  Ewald energy   TEWEN  =     17005.33627920
  -Hartree energ DENC   =    -37561.72344148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1470.96156329
  PAW double counting   =     38807.39371226   -38727.36031096
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5301.63657348
  atomic energy  EATOM  =     23254.93484217
  ---------------------------------------------------
  free energy    TOTEN  =      -782.80615338 eV

  energy without entropy =     -782.80615338  energy(sigma->0) =     -782.80615338


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




----------------------------------------- Iteration    1(   9)  ---------------------------------------


    POTLOK:  cpu time    0.4453: real time    0.4455
    SETDIJ:  cpu time    0.0240: real time    0.0240
    TRIAL :  cpu time   14.1705: real time   14.1781
    CORREC:  cpu time    4.1067: real time    4.1089
    CHARGE:  cpu time    0.9384: real time    0.9390
    --------------------------------------------
      LOOP:  cpu time   19.6856: real time   19.6960

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2145859E+00  (-0.7091474E-01)
 number of electron     422.0000005 magnetization       2.0000000
 augmentation part       32.1318400 magnetization       1.1364183

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       269.28777562
  Ewald energy   TEWEN  =     17005.33627920
  -Hartree energ DENC   =    -37563.21135945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1470.95552196
  PAW double counting   =     38804.05321883   -38723.98372171
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5300.39329587
  atomic energy  EATOM  =     23254.93484217
  ---------------------------------------------------
  free energy    TOTEN  =      -783.02073926 eV

  energy without entropy =     -783.02073926  energy(sigma->0) =     -783.02073926


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




----------------------------------------- Iteration    1(  10)  ---------------------------------------


    POTLOK:  cpu time    0.4547: real time    0.4548
    SETDIJ:  cpu time    0.0253: real time    0.0253
    TRIAL :  cpu time   14.2773: real time   14.2945
    CORREC:  cpu time    4.1792: real time    4.1814
    CHARGE:  cpu time    0.9493: real time    0.9497
    --------------------------------------------
      LOOP:  cpu time   19.8865: real time   19.9065

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1393002E+00  (-0.5166875E-01)
 number of electron     422.0000005 magnetization       2.0000000
 augmentation part       32.1312473 magnetization       1.1342816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       269.28777562
  Ewald energy   TEWEN  =     17005.33627920
  -Hartree energ DENC   =    -37564.19426959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1470.95042128
  PAW double counting   =     38801.87026727   -38721.77638213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5299.56897330
  atomic energy  EATOM  =     23254.93484217
  ---------------------------------------------------
  free energy    TOTEN  =      -783.16003948 eV

  energy without entropy =     -783.16003948  energy(sigma->0) =     -783.16003948


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




----------------------------------------- Iteration    1(  11)  ---------------------------------------


    POTLOK:  cpu time    0.4532: real time    0.4540
    SETDIJ:  cpu time    0.0239: real time    0.0239
    TRIAL :  cpu time   14.1549: real time   14.1769
    CORREC:  cpu time    3.9600: real time    3.9664
    CHARGE:  cpu time    0.7504: real time    0.7506
    --------------------------------------------
      LOOP:  cpu time   19.3434: real time   19.3724

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1040314E+00  (-0.4260848E-01)
 number of electron     422.0000005 magnetization       2.0000000
 augmentation part       32.1306220 magnetization       1.1324083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       269.28777562
  Ewald energy   TEWEN  =     17005.33627920
  -Hartree energ DENC   =    -37564.90192507
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1470.94543887
  PAW double counting   =     38800.28636785   -38720.17464236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5298.97820717
  atomic energy  EATOM  =     23254.93484217
  ---------------------------------------------------
  free energy    TOTEN  =      -783.26407089 eV

  energy without entropy =     -783.26407089  energy(sigma->0) =     -783.26407089


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




----------------------------------------- Iteration    1(  12)  ---------------------------------------


    POTLOK:  cpu time    0.4282: real time    0.4284
    SETDIJ:  cpu time    0.0236: real time    0.0236
    TRIAL :  cpu time   13.0802: real time   13.1155
    CORREC:  cpu time    3.6411: real time    3.6418
    CHARGE:  cpu time    0.7448: real time    0.7450
    --------------------------------------------
      LOOP:  cpu time   17.9185: real time   17.9549

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8844638E-01  (-0.4011415E-01)
 number of electron     422.0000005 magnetization       2.0000000
 augmentation part       32.1298814 magnetization       1.1305931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       269.28777562
  Ewald energy   TEWEN  =     17005.33627920
  -Hartree energ DENC   =    -37565.44512062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1470.93985258
  PAW double counting   =     38799.03821142   -38718.91266463
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5298.53169300
  atomic energy  EATOM  =     23254.93484217
  ---------------------------------------------------
  free energy    TOTEN  =      -783.35251727 eV

  energy without entropy =     -783.35251727  energy(sigma->0) =     -783.35251727


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




----------------------------------------- Iteration    1(  13)  ---------------------------------------


    POTLOK:  cpu time    0.4395: real time    0.4397
    SETDIJ:  cpu time    0.0234: real time    0.0234
    TRIAL :  cpu time   13.1923: real time   13.2220
    CORREC:  cpu time    4.0336: real time    4.0346
    CHARGE:  cpu time    0.9416: real time    0.9418
    --------------------------------------------
      LOOP:  cpu time   18.6309: real time   18.6622

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8689613E-01  (-0.4433428E-01)
 number of electron     422.0000005 magnetization       2.0000000
 augmentation part       32.1288523 magnetization       1.1285808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       269.28777562
  Ewald energy   TEWEN  =     17005.33627920
  -Hartree energ DENC   =    -37565.88870361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1470.93264005
  PAW double counting   =     38797.97567835   -38717.83899027
  entropy T*S    EENTRO =        -0.00000005
  eigenvalues    EBANDS =     -5298.17893491
  atomic energy  EATOM  =     23254.93484217
  ---------------------------------------------------
  free energy    TOTEN  =      -783.43941341 eV

  energy without entropy =     -783.43941335  energy(sigma->0) =     -783.43941338


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




----------------------------------------- Iteration    1(  14)  ---------------------------------------


    POTLOK:  cpu time    0.4435: real time    0.4435
    SETDIJ:  cpu time    0.0242: real time    0.0242
    TRIAL :  cpu time   14.1335: real time   14.1369
    CORREC:  cpu time    4.0638: real time    4.0711
    CHARGE:  cpu time    0.9503: real time    0.9508
    --------------------------------------------
      LOOP:  cpu time   19.6159: real time   19.6271

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1023992E+00  (-0.5980670E-01)
 number of electron     422.0000005 magnetization       2.0000000
 augmentation part       32.1269547 magnetization       1.1257355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       269.28777562
  Ewald energy   TEWEN  =     17005.33627920
  -Hartree energ DENC   =    -37566.27759467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1470.92159165
  PAW double counting   =     38796.99500375   -38716.84935233
  entropy T*S    EENTRO =        -0.00007364
  eigenvalues    EBANDS =     -5297.89035800
  atomic energy  EATOM  =     23254.93484217
  ---------------------------------------------------
  free energy    TOTEN  =      -783.54181265 eV

  energy without entropy =     -783.54173901  energy(sigma->0) =     -783.54177583


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




----------------------------------------- Iteration    1(  15)  ---------------------------------------


    POTLOK:  cpu time    0.4428: real time    0.4428
    SETDIJ:  cpu time    0.0250: real time    0.0250
    TRIAL :  cpu time   14.0661: real time   14.0697
    CORREC:  cpu time    4.0562: real time    4.0575
    CHARGE:  cpu time    0.9264: real time    0.9266
    --------------------------------------------
      LOOP:  cpu time   19.5171: real time   19.5222

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1582596E+00  (-0.1268817E+00)
 number of electron     422.0000005 magnetization       2.0000000
 augmentation part       32.1153084 magnetization       1.1131298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       269.28777562
  Ewald energy   TEWEN  =     17005.33627920
  -Hartree energ DENC   =    -37566.66393370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1470.89905692
  PAW double counting   =     38796.01142113   -38715.86048838
  entropy T*S    EENTRO =        -0.00226288
  eigenvalues    EBANDS =     -5297.64495161
  atomic energy  EATOM  =     23254.93484217
  ---------------------------------------------------
  free energy    TOTEN  =      -783.70007229 eV

  energy without entropy =     -783.69780941  energy(sigma->0) =     -783.69894085


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




----------------------------------------- Iteration    1(  16)  ---------------------------------------


    POTLOK:  cpu time    0.4431: real time    0.4433
    SETDIJ:  cpu time    0.0246: real time    0.0246
    TRIAL :  cpu time   14.0437: real time   14.0823
    CORREC:  cpu time    4.0561: real time    4.0636
    CHARGE:  cpu time    0.9420: real time    0.9426
    --------------------------------------------
      LOOP:  cpu time   19.5101: real time   19.5571

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2678875E+00  (-0.5177623E+00)
 number of electron     422.0000005 magnetization       2.0000000
 augmentation part       32.1255936 magnetization       1.1270384

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       269.28777562
  Ewald energy   TEWEN  =     17005.33627920
  -Hartree energ DENC   =    -37568.06141154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1470.75918267
  PAW double counting   =     38795.23354236   -38715.11636340
  entropy T*S    EENTRO =        -0.00000546
  eigenvalues    EBANDS =     -5296.33954398
  atomic energy  EATOM  =     23254.93484217
  ---------------------------------------------------
  free energy    TOTEN  =      -783.96795978 eV

  energy without entropy =     -783.96795433  energy(sigma->0) =     -783.96795706


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




----------------------------------------- Iteration    1(  17)  ---------------------------------------


    POTLOK:  cpu time    0.4456: real time    0.4458
    SETDIJ:  cpu time    0.0245: real time    0.0245
    TRIAL :  cpu time   14.2668: real time   14.2749
    CORREC:  cpu time    4.0615: real time    4.0651
    CHARGE:  cpu time    0.9516: real time    0.9570
    --------------------------------------------
      LOOP:  cpu time   19.7506: real time   19.7678

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3500491E+00  (-0.4673553E-01)
 number of electron     422.0000005 magnetization       2.0000000
 augmentation part       32.1239090 magnetization       1.1248973

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       269.28777562
  Ewald energy   TEWEN  =     17005.33627920
  -Hartree energ DENC   =    -37565.55905084
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1470.90470825
  PAW double counting   =     38796.92026724   -38716.76545019
  entropy T*S    EENTRO =        -0.00017254
  eigenvalues    EBANDS =     -5298.67727663
  atomic energy  EATOM  =     23254.93484217
  ---------------------------------------------------
  free energy    TOTEN  =      -783.61791064 eV

  energy without entropy =     -783.61773809  energy(sigma->0) =     -783.61782437


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




----------------------------------------- Iteration    1(  18)  ---------------------------------------


    POTLOK:  cpu time    0.4459: real time    0.4538
    SETDIJ:  cpu time    0.0249: real time    0.0249
    TRIAL :  cpu time   14.1221: real time   14.1639
    CORREC:  cpu time    4.1030: real time    4.1052
    CHARGE:  cpu time    0.9628: real time    0.9634
    --------------------------------------------
      LOOP:  cpu time   19.6595: real time   19.7146

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1231031E+00  (-0.1433125E+00)
 number of electron     422.0000005 magnetization       2.0000000
 augmentation part       32.1121319 magnetization       1.1120099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       269.28777562
  Ewald energy   TEWEN  =     17005.33627920
  -Hartree energ DENC   =    -37565.74499641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1470.88468967
  PAW double counting   =     38796.37147715   -38716.21572593
  entropy T*S    EENTRO =        -0.00233110
  eigenvalues    EBANDS =     -5298.59518266
  atomic energy  EATOM  =     23254.93484217
  ---------------------------------------------------
  free energy    TOTEN  =      -783.74101373 eV

  energy without entropy =     -783.73868263  energy(sigma->0) =     -783.73984818


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




----------------------------------------- Iteration    1(  19)  ---------------------------------------


    POTLOK:  cpu time    0.5072: real time    0.5072
    SETDIJ:  cpu time    0.0249: real time    0.0249
    TRIAL :  cpu time   14.0940: real time   14.1418
    CORREC:  cpu time    4.0504: real time    4.0860
    CHARGE:  cpu time    0.9241: real time    0.9249
    --------------------------------------------
      LOOP:  cpu time   19.6039: real time   19.6882

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1935959E+00  (-0.8406024E+00)
 number of electron     422.0000005 magnetization       2.0000000
 augmentation part       32.1246921 magnetization       1.1277971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       269.28777562
  Ewald energy   TEWEN  =     17005.33627920
  -Hartree energ DENC   =    -37567.33977152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1470.74214359
  PAW double counting   =     38795.76029515   -38715.64271123
  entropy T*S    EENTRO =        -0.00000060
  eigenvalues    EBANDS =     -5297.01113151
  atomic energy  EATOM  =     23254.93484217
  ---------------------------------------------------
  free energy    TOTEN  =      -783.93460964 eV

  energy without entropy =     -783.93460903  energy(sigma->0) =     -783.93460934


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




----------------------------------------- Iteration    1(  20)  ---------------------------------------


    POTLOK:  cpu time    0.4537: real time    0.4546
    SETDIJ:  cpu time    0.0242: real time    0.0242
    TRIAL :  cpu time   14.2061: real time   14.2204
    CORREC:  cpu time    4.1024: real time    4.1049
    CHARGE:  cpu time    0.9436: real time    0.9441
    --------------------------------------------
      LOOP:  cpu time   19.7305: real time   19.7488

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3618112E+00  (-0.3808146E-01)
 number of electron     422.0000005 magnetization       2.0000000
 augmentation part       32.1238114 magnetization       1.1262318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       269.28777562
  Ewald energy   TEWEN  =     17005.33627920
  -Hartree energ DENC   =    -37564.85325071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1470.90610427
  PAW double counting   =     38797.51588711   -38717.36040766
  entropy T*S    EENTRO =        -0.00003054
  eigenvalues    EBANDS =     -5299.34002782
  atomic energy  EATOM  =     23254.93484217
  ---------------------------------------------------
  free energy    TOTEN  =      -783.57279842 eV

  energy without entropy =     -783.57276788  energy(sigma->0) =     -783.57278315


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




----------------------------------------- Iteration    1(  21)  ---------------------------------------


    POTLOK:  cpu time    0.4471: real time    0.4475
    SETDIJ:  cpu time    0.0239: real time    0.0239
    TRIAL :  cpu time   14.1627: real time   14.2311
    CORREC:  cpu time    4.1257: real time    4.1290
    CHARGE:  cpu time    0.9452: real time    0.9460
    --------------------------------------------
      LOOP:  cpu time   19.7056: real time   19.7786

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8984705E-01  (-0.7243892E-01)
 number of electron     422.0000005 magnetization       2.0000000
 augmentation part       32.1203169 magnetization       1.1217863

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       269.28777562
  Ewald energy   TEWEN  =     17005.33627920
  -Hartree energ DENC   =    -37565.11625023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1470.89385199
  PAW double counting   =     38796.96745254   -38716.81007124
  entropy T*S    EENTRO =        -0.00084455
  eigenvalues    EBANDS =     -5299.15649498
  atomic energy  EATOM  =     23254.93484217
  ---------------------------------------------------
  free energy    TOTEN  =      -783.66264547 eV

  energy without entropy =     -783.66180092  energy(sigma->0) =     -783.66222319


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




----------------------------------------- Iteration    1(  22)  ---------------------------------------


    POTLOK:  cpu time    0.4500: real time    0.4508
    SETDIJ:  cpu time    0.0242: real time    0.0242
    TRIAL :  cpu time   14.1694: real time   14.1867
    CORREC:  cpu time    4.0740: real time    4.1095
    CHARGE:  cpu time    0.9397: real time    0.9403
    --------------------------------------------
      LOOP:  cpu time   19.6583: real time   19.7121

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2384901E+00  (-0.1302881E+00)
 number of electron     422.0000005 magnetization       2.0000000
 augmentation part       32.1115314 magnetization       1.1123349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       269.28777562
  Ewald energy   TEWEN  =     17005.33627920
  -Hartree energ DENC   =    -37565.58990114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1470.84664358
  PAW double counting   =     38796.15887151   -38716.00855243
  entropy T*S    EENTRO =        -0.00230866
  eigenvalues    EBANDS =     -5298.86624948
  atomic energy  EATOM  =     23254.93484217
  ---------------------------------------------------
  free energy    TOTEN  =      -783.90113552 eV

  energy without entropy =     -783.89882686  energy(sigma->0) =     -783.89998119


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




----------------------------------------- Iteration    1(  23)  ---------------------------------------


    POTLOK:  cpu time    0.4640: real time    0.4649
    SETDIJ:  cpu time    0.0254: real time    0.0254
    TRIAL :  cpu time   14.1837: real time   14.1942
    CORREC:  cpu time    4.0465: real time    4.0494
    CHARGE:  cpu time    0.9353: real time    0.9359
    --------------------------------------------
      LOOP:  cpu time   19.6560: real time   19.6704

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4694909E-01  (-0.5789565E+00)
 number of electron     422.0000005 magnetization       2.0000000
 augmentation part       32.1235697 magnetization       1.1266229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       269.28777562
  Ewald energy   TEWEN  =     17005.33627920
  -Hartree energ DENC   =    -37566.85439177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1470.74207132
  PAW double counting   =     38795.98279074   -38715.86356550
  entropy T*S    EENTRO =        -0.00001523
  eigenvalues    EBANDS =     -5297.51157774
  atomic energy  EATOM  =     23254.93484217
  ---------------------------------------------------
  free energy    TOTEN  =      -783.94808462 eV

  energy without entropy =     -783.94806938  energy(sigma->0) =     -783.94807700


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




----------------------------------------- Iteration    1(  24)  ---------------------------------------


    POTLOK:  cpu time    0.4507: real time    0.4510
    SETDIJ:  cpu time    0.0241: real time    0.0241
    TRIAL :  cpu time   14.1667: real time   14.2305
    CORREC:  cpu time    4.1166: real time    4.1195
    CHARGE:  cpu time    0.9355: real time    0.9362
    --------------------------------------------
      LOOP:  cpu time   19.6945: real time   19.7622

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3069549E+00  (-0.3635113E-01)
 number of electron     422.0000005 magnetization       2.0000000
 augmentation part       32.1225624 magnetization       1.1250923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       269.28777562
  Ewald energy   TEWEN  =     17005.33627920
  -Hartree energ DENC   =    -37564.83382794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1470.89504814
  PAW double counting   =     38797.21450643   -38717.05704405
  entropy T*S    EENTRO =        -0.00015027
  eigenvalues    EBANDS =     -5299.41869407
  atomic energy  EATOM  =     23254.93484217
  ---------------------------------------------------
  free energy    TOTEN  =      -783.64112974 eV

  energy without entropy =     -783.64097946  energy(sigma->0) =     -783.64105460


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




----------------------------------------- Iteration    1(  25)  ---------------------------------------


    POTLOK:  cpu time    0.4506: real time    0.4511
    SETDIJ:  cpu time    0.0238: real time    0.0238
    TRIAL :  cpu time   14.1322: real time   14.1531
    CORREC:  cpu time    4.0612: real time    4.0771
    CHARGE:  cpu time    0.9362: real time    0.9368
    --------------------------------------------
      LOOP:  cpu time   19.6047: real time   19.6425

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9003737E-01  (-0.8878115E-01)
 number of electron     422.0000005 magnetization       2.0000000
 augmentation part       32.1176776 magnetization       1.1193673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       269.28777562
  Ewald energy   TEWEN  =     17005.33627920
  -Hartree energ DENC   =    -37565.04654970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1470.88092213
  PAW double counting   =     38796.79927981   -38716.64223718
  entropy T*S    EENTRO =        -0.00137622
  eigenvalues    EBANDS =     -5299.28132889
  atomic energy  EATOM  =     23254.93484217
  ---------------------------------------------------
  free energy    TOTEN  =      -783.73116711 eV

  energy without entropy =     -783.72979089  energy(sigma->0) =     -783.73047900


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




----------------------------------------- Iteration    1(  26)  ---------------------------------------


    POTLOK:  cpu time    0.4510: real time    0.4513
    SETDIJ:  cpu time    0.0250: real time    0.0250
    TRIAL :  cpu time   14.1806: real time   14.1917
    CORREC:  cpu time    4.0845: real time    4.0867
    CHARGE:  cpu time    0.9360: real time    0.9373
    --------------------------------------------
      LOOP:  cpu time   19.6780: real time   19.6929

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2536641E+00  (-0.3206143E-01)
 number of electron     422.0000005 magnetization       2.0000000
 augmentation part       32.1149620 magnetization       1.1164498

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       269.28777562
  Ewald energy   TEWEN  =     17005.33627920
  -Hartree energ DENC   =    -37565.61997349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1470.81655295
  PAW double counting   =     38796.10878083   -38715.96580295
  entropy T*S    EENTRO =        -0.00187908
  eigenvalues    EBANDS =     -5298.88190934
  atomic energy  EATOM  =     23254.93484217
  ---------------------------------------------------
  free energy    TOTEN  =      -783.98483124 eV

  energy without entropy =     -783.98295216  energy(sigma->0) =     -783.98389170


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




----------------------------------------- Iteration    1(  27)  ---------------------------------------


    POTLOK:  cpu time    0.4491: real time    0.4498
    SETDIJ:  cpu time    0.0244: real time    0.0244
    TRIAL :  cpu time   14.2392: real time   14.2603
    CORREC:  cpu time    4.0960: real time    4.1038
    CHARGE:  cpu time    0.9391: real time    0.9398
    --------------------------------------------
      LOOP:  cpu time   19.7489: real time   19.7789

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3735729E-01  (-0.2593733E-04)
 number of electron     422.0000005 magnetization       2.0000000
 augmentation part       32.1148513 magnetization       1.1163818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       269.28777562
  Ewald energy   TEWEN  =     17005.33627920
  -Hartree energ DENC   =    -37565.97561267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1470.78359668
  PAW double counting   =     38796.02630506   -38715.89293476
  entropy T*S    EENTRO =        -0.00188988
  eigenvalues    EBANDS =     -5298.52056074
  atomic energy  EATOM  =     23254.93484217
  ---------------------------------------------------
  free energy    TOTEN  =      -784.02218853 eV

  energy without entropy =     -784.02029865  energy(sigma->0) =     -784.02124359


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




----------------------------------------- Iteration    1(  28)  ---------------------------------------


    POTLOK:  cpu time    0.4484: real time    0.4489
    SETDIJ:  cpu time    0.0237: real time    0.0237
    TRIAL :  cpu time   14.3002: real time   14.3115
    CORREC:  cpu time    4.0797: real time    4.0824
    CHARGE:  cpu time    0.9323: real time    0.9332
    --------------------------------------------
      LOOP:  cpu time   19.7850: real time   19.8003

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2679127E-04  (-0.2901668E-03)
 number of electron     422.0000005 magnetization       2.0000000
 augmentation part       32.1137868 magnetization       1.1165703

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       269.28777562
  Ewald energy   TEWEN  =     17005.33627920
  -Hartree energ DENC   =    -37565.96345145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1470.78255653
  PAW double counting   =     38796.04226538   -38715.90919906
  entropy T*S    EENTRO =        -0.00188988
  eigenvalues    EBANDS =     -5298.53139383
  atomic energy  EATOM  =     23254.93484217
  ---------------------------------------------------
  free energy    TOTEN  =      -784.02221532 eV

  energy without entropy =     -784.02032544  energy(sigma->0) =     -784.02127038


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




----------------------------------------- Iteration    1(  29)  ---------------------------------------


    POTLOK:  cpu time    0.4506: real time    0.4513
    SETDIJ:  cpu time    0.0246: real time    0.0246
    TRIAL :  cpu time   14.3552: real time   14.3654
    CORREC:  cpu time    4.0939: real time    4.0971
    CHARGE:  cpu time    0.9303: real time    0.9308
    --------------------------------------------
      LOOP:  cpu time   19.8556: real time   19.8697

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2905472E-03  (-0.1249085E-04)
 number of electron     422.0000005 magnetization       2.0000000
 augmentation part       32.1138353 magnetization       1.1166418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       269.28777562
  Ewald energy   TEWEN  =     17005.33627920
  -Hartree energ DENC   =    -37565.36529117
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1470.77676421
  PAW double counting   =     38796.46346293   -38716.33179001
  entropy T*S    EENTRO =        -0.00188160
  eigenvalues    EBANDS =     -5299.12265894
  atomic energy  EATOM  =     23254.93484217
  ---------------------------------------------------
  free energy    TOTEN  =      -784.02250587 eV

  energy without entropy =     -784.02062426  energy(sigma->0) =     -784.02156507


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




----------------------------------------- Iteration    1(  30)  ---------------------------------------


    POTLOK:  cpu time    0.4510: real time    0.4514
    SETDIJ:  cpu time    0.0239: real time    0.0239
    TRIAL :  cpu time   14.1047: real time   14.1612
    CORREC:  cpu time    4.0893: real time    4.1057
    CHARGE:  cpu time    0.9039: real time    0.9077
    --------------------------------------------
      LOOP:  cpu time   19.5739: real time   19.6508

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1209434E-04  (-0.1366395E-03)
 number of electron     422.0000005 magnetization       2.0000000
 augmentation part       32.1152264 magnetization       1.1171185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       269.28777562
  Ewald energy   TEWEN  =     17005.33627920
  -Hartree energ DENC   =    -37565.34823980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1470.77724722
  PAW double counting   =     38796.48053635   -38716.34880378
  entropy T*S    EENTRO =        -0.00185605
  eigenvalues    EBANDS =     -5299.14027333
  atomic energy  EATOM  =     23254.93484217
  ---------------------------------------------------
  free energy    TOTEN  =      -784.02251796 eV

  energy without entropy =     -784.02066191  energy(sigma->0) =     -784.02158994


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




----------------------------------------- Iteration    1(  31)  ---------------------------------------


    POTLOK:  cpu time    0.4488: real time    0.4502
    SETDIJ:  cpu time    0.0244: real time    0.0245
    TRIAL :  cpu time   14.1601: real time   14.2119
    CORREC:  cpu time    4.0906: real time    4.0932
    CHARGE:  cpu time    0.8899: real time    0.9282
    --------------------------------------------
      LOOP:  cpu time   19.6147: real time   19.7088

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1367345E-03  (-0.3807762E-05)
 number of electron     422.0000005 magnetization       2.0000000
 augmentation part       32.1151747 magnetization       1.1170860

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       269.28777562
  Ewald energy   TEWEN  =     17005.33627920
  -Hartree energ DENC   =    -37565.78497794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1470.78075909
  PAW double counting   =     38796.61049917   -38716.48157910
  entropy T*S    EENTRO =        -0.00185818
  eigenvalues    EBANDS =     -5298.70439686
  atomic energy  EATOM  =     23254.93484217
  ---------------------------------------------------
  free energy    TOTEN  =      -784.02265470 eV

  energy without entropy =     -784.02079651  energy(sigma->0) =     -784.02172561


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




----------------------------------------- Iteration    1(  32)  ---------------------------------------


    POTLOK:  cpu time    0.4453: real time    0.4471
    SETDIJ:  cpu time    0.0244: real time    0.0244
    TRIAL :  cpu time   14.1193: real time   14.1297
    CORREC:  cpu time    4.0954: real time    4.0978
    CHARGE:  cpu time    0.9411: real time    0.9418
    --------------------------------------------
      LOOP:  cpu time   19.6261: real time   19.6414

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3786532E-05  (-0.4744550E-04)
 number of electron     422.0000005 magnetization       2.0000000
 augmentation part       32.1145501 magnetization       1.1169686

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       269.28777562
  Ewald energy   TEWEN  =     17005.33627920
  -Hartree energ DENC   =    -37565.78927440
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1470.78056399
  PAW double counting   =     38796.61707756   -38716.48793801
  entropy T*S    EENTRO =        -0.00182299
  eigenvalues    EBANDS =     -5298.70012642
  atomic energy  EATOM  =     23254.93484217
  ---------------------------------------------------
  free energy    TOTEN  =      -784.02265848 eV

  energy without entropy =     -784.02083549  energy(sigma->0) =     -784.02174699


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




----------------------------------------- Iteration    1(  33)  ---------------------------------------


    POTLOK:  cpu time    0.4518: real time    0.4522
    SETDIJ:  cpu time    0.0240: real time    0.0240
    TRIAL :  cpu time   14.1095: real time   14.1668
    CORREC:  cpu time    4.0947: real time    4.0973
    CHARGE:  cpu time    0.9388: real time    0.9393
    --------------------------------------------
      LOOP:  cpu time   19.6193: real time   19.6803

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4774077E-04  (-0.8430182E-05)
 number of electron     422.0000005 magnetization       2.0000000
 augmentation part       32.1145155 magnetization       1.1169692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       269.28777562
  Ewald energy   TEWEN  =     17005.33627920
  -Hartree energ DENC   =    -37565.72396695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1470.78238237
  PAW double counting   =     38796.71812750   -38716.58305254
  entropy T*S    EENTRO =        -0.00180498
  eigenvalues    EBANDS =     -5298.77327061
  atomic energy  EATOM  =     23254.93484217
  ---------------------------------------------------
  free energy    TOTEN  =      -784.02270622 eV

  energy without entropy =     -784.02090124  energy(sigma->0) =     -784.02180373


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




----------------------------------------- Iteration    1(  34)  ---------------------------------------


    POTLOK:  cpu time    0.4470: real time    0.4477
    SETDIJ:  cpu time    0.0260: real time    0.0260
    TRIAL :  cpu time   14.1382: real time   14.1481
    CORREC:  cpu time    4.1055: real time    4.1094
    CHARGE:  cpu time    0.9378: real time    0.9385
    --------------------------------------------
      LOOP:  cpu time   19.6556: real time   19.6704

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8395265E-05  (-0.9424616E-05)
 number of electron     422.0000005 magnetization       2.0000000
 augmentation part       32.1144222 magnetization       1.1169031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       269.28777562
  Ewald energy   TEWEN  =     17005.33627920
  -Hartree energ DENC   =    -37565.68398480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1470.78200513
  PAW double counting   =     38796.71316093   -38716.57787626
  entropy T*S    EENTRO =        -0.00179377
  eigenvalues    EBANDS =     -5298.81311162
  atomic energy  EATOM  =     23254.93484217
  ---------------------------------------------------
  free energy    TOTEN  =      -784.02271462 eV

  energy without entropy =     -784.02092085  energy(sigma->0) =     -784.02181773


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




----------------------------------------- Iteration    1(  35)  ---------------------------------------


    POTLOK:  cpu time    0.4607: real time    0.4609
    SETDIJ:  cpu time    0.0242: real time    0.0242
    TRIAL :  cpu time   14.3072: real time   14.3554
    CORREC:  cpu time    4.1375: real time    4.1402
    CHARGE:  cpu time    0.9659: real time    0.9665
    --------------------------------------------
      LOOP:  cpu time   19.8961: real time   19.9478

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9596155E-05  (-0.1564152E-05)
 number of electron     422.0000005 magnetization       2.0000000
 augmentation part       32.1144659 magnetization       1.1168863

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       269.28777562
  Ewald energy   TEWEN  =     17005.33627920
  -Hartree energ DENC   =    -37565.64973609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1470.78082174
  PAW double counting   =     38796.70525400   -38716.57000222
  entropy T*S    EENTRO =        -0.00179271
  eigenvalues    EBANDS =     -5298.84616487
  atomic energy  EATOM  =     23254.93484217
  ---------------------------------------------------
  free energy    TOTEN  =      -784.02272421 eV

  energy without entropy =     -784.02093150  energy(sigma->0) =     -784.02182786


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




----------------------------------------- Iteration    1(  36)  ---------------------------------------


    POTLOK:  cpu time    0.4541: real time    0.4543
    SETDIJ:  cpu time    0.0258: real time    0.0258
    TRIAL :  cpu time   14.3772: real time   14.4340
    CORREC:  cpu time    4.1722: real time    4.1754
    CHARGE:  cpu time    0.9660: real time    0.9669
    --------------------------------------------
      LOOP:  cpu time   19.9959: real time   20.0571

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1577384E-05  (-0.5171965E-05)
 number of electron     422.0000005 magnetization       2.0000000
 augmentation part       32.1147012 magnetization       1.1168999

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       269.28777562
  Ewald energy   TEWEN  =     17005.33627920
  -Hartree energ DENC   =    -37565.67186016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1470.78074960
  PAW double counting   =     38796.69464908   -38716.55962384
  entropy T*S    EENTRO =        -0.00177850
  eigenvalues    EBANDS =     -5298.82374474
  atomic energy  EATOM  =     23254.93484217
  ---------------------------------------------------
  free energy    TOTEN  =      -784.02272579 eV

  energy without entropy =     -784.02094729  energy(sigma->0) =     -784.02183654


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




----------------------------------------- Iteration    1(  37)  ---------------------------------------


    POTLOK:  cpu time    0.4482: real time    0.4488
    SETDIJ:  cpu time    0.0241: real time    0.0241
    TRIAL :  cpu time   14.4009: real time   14.4108
    CORREC:  cpu time    4.1644: real time    4.1671
    CHARGE:  cpu time    0.9529: real time    0.9535
    --------------------------------------------
      LOOP:  cpu time   19.9910: real time   20.0048

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5247497E-05  (-0.2337935E-06)
 number of electron     422.0000005 magnetization       2.0000000
 augmentation part       32.1147097 magnetization       1.1169049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       269.28777562
  Ewald energy   TEWEN  =     17005.33627920
  -Hartree energ DENC   =    -37565.74560642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1470.78137455
  PAW double counting   =     38796.65577594   -38716.52134273
  entropy T*S    EENTRO =        -0.00177683
  eigenvalues    EBANDS =     -5298.75005087
  atomic energy  EATOM  =     23254.93484217
  ---------------------------------------------------
  free energy    TOTEN  =      -784.02273104 eV

  energy without entropy =     -784.02095421  energy(sigma->0) =     -784.02184262


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




----------------------------------------- Iteration    1(  38)  ---------------------------------------


    POTLOK:  cpu time    0.4500: real time    0.4512
    SETDIJ:  cpu time    0.0245: real time    0.0245
    TRIAL :  cpu time   14.3099: real time   14.3580
    CORREC:  cpu time    4.1447: real time    4.1472
    CHARGE:  cpu time    0.9715: real time    0.9724
    --------------------------------------------
      LOOP:  cpu time   19.9011: real time   19.9539

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2378329E-06  (-0.3890825E-05)
 number of electron     422.0000005 magnetization       2.0000000
 augmentation part       32.1146200 magnetization       1.1168384

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       269.28777562
  Ewald energy   TEWEN  =     17005.33627920
  -Hartree energ DENC   =    -37565.74585289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1470.78148207
  PAW double counting   =     38796.65478121   -38716.52033161
  entropy T*S    EENTRO =        -0.00176510
  eigenvalues    EBANDS =     -5298.74993023
  atomic energy  EATOM  =     23254.93484217
  ---------------------------------------------------
  free energy    TOTEN  =      -784.02273128 eV

  energy without entropy =     -784.02096618  energy(sigma->0) =     -784.02184873


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




----------------------------------------- Iteration    1(  39)  ---------------------------------------


    POTLOK:  cpu time    0.4533: real time    0.4540
    SETDIJ:  cpu time    0.0240: real time    0.0240
    TRIAL :  cpu time   14.3267: real time   14.3810
    CORREC:  cpu time    4.2597: real time    4.2631
    CHARGE:  cpu time    1.0202: real time    1.0208
    --------------------------------------------
      LOOP:  cpu time   20.0850: real time   20.1435

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3859575E-05  (-0.4209646E-06)
 number of electron     422.0000005 magnetization       2.0000000
 augmentation part       32.1145998 magnetization       1.1168209

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       269.28777562
  Ewald energy   TEWEN  =     17005.33627920
  -Hartree energ DENC   =    -37565.73361470
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1470.78207284
  PAW double counting   =     38796.64963656   -38716.51499781
  entropy T*S    EENTRO =        -0.00176526
  eigenvalues    EBANDS =     -5298.76296391
  atomic energy  EATOM  =     23254.93484217
  ---------------------------------------------------
  free energy    TOTEN  =      -784.02273514 eV

  energy without entropy =     -784.02096987  energy(sigma->0) =     -784.02185250


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




----------------------------------------- Iteration    1(  40)  ---------------------------------------


    POTLOK:  cpu time    0.4548: real time    0.4549
    SETDIJ:  cpu time    0.0241: real time    0.0241
    TRIAL :  cpu time   14.5195: real time   14.5292
    CORREC:  cpu time    4.2192: real time    4.2317
    CHARGE:  cpu time    0.9877: real time    0.9884
    --------------------------------------------
      LOOP:  cpu time   20.2063: real time   20.2295

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4231624E-06  (-0.5285877E-06)
 number of electron     422.0000005 magnetization       2.0000000
 augmentation part       32.1145637 magnetization       1.1167972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       269.28777562
  Ewald energy   TEWEN  =     17005.33627920
  -Hartree energ DENC   =    -37565.73296677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1470.78202047
  PAW double counting   =     38796.64911297   -38716.51449095
  entropy T*S    EENTRO =        -0.00176514
  eigenvalues    EBANDS =     -5298.76354301
  atomic energy  EATOM  =     23254.93484217
  ---------------------------------------------------
  free energy    TOTEN  =      -784.02273556 eV

  energy without entropy =     -784.02097042  energy(sigma->0) =     -784.02185299


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


  average scaling for gradient   0.7284


 average (electrostatic) potential at core
  the test charge radii are     1.0714  0.9956  0.5201  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -43.1243       2 -43.1180       3 -42.6113       4 -42.5990       5 -84.0230
       6 -85.1756       7 -40.4098       8 -39.8581       9 -40.3205      10 -40.2702
      11 -39.8675      12 -40.2838      13 -40.2800      14 -40.2936      15 -39.8052
      16 -40.3336      17 -40.4267      18 -39.9296      19 -40.2898      20 -39.8029
      21 -40.2732      22 -40.4298      23 -39.9304      24 -40.3338      25 -40.3148
      26 -40.4139      27 -39.8574      28 -40.2910      29 -40.2761      30 -39.8679
      31 -43.6345      32 -42.7881      33 -38.9350      34 -39.0925      35 -39.0968
      36 -39.0757      37 -57.2616      38 -56.6856      39 -57.2286      40 -57.2034
      41 -56.7255      42 -57.2077      43 -57.2001      44 -57.2127      45 -56.6566
      46 -57.2359      47 -57.2810      48 -56.7609      49 -57.2096      50 -56.6558
      51 -57.1989      52 -57.2815      53 -56.7619      54 -57.2389      55 -57.2220
      56 -57.2670      57 -56.6843      58 -57.2104      59 -57.2091      60 -56.7259
      61 -60.2273      62 -57.5592      63 -59.4382      64 -56.9174      65 -60.2493
      66 -57.5671      67 -60.0274      68 -57.5134      69 -59.3138      70 -56.9471
      71 -60.0328      72 -57.5176      73 -60.0815      74 -57.5184      75 -60.0774
      76 -57.5205      77 -59.2483      78 -56.8752      79 -60.2740      80 -57.5785
      81 -60.2780      82 -57.5808      83 -59.5497      84 -57.0016      85 -55.4349
      86 -79.1282      87 -77.9365      88 -78.7232      89 -78.8890      90 -77.7814
      91 -78.4582      92 -78.5100      93 -78.9881      94 -77.7287      95 -78.7242
      96 -79.1576      97 -78.0400      98 -79.0012      99 -77.7284     100 -78.5045
     101 -79.1812     102 -78.0400     103 -78.7341     104 -78.6987     105 -79.1337
     106 -77.9369     107 -78.4566     108 -78.8893     109 -77.7819     110 -79.3675
     111 -78.0730     112 -78.5840
 
 
 
 E-fermi :  -2.8306     XC(G=0):  -4.0697     alpha+bet : -2.8801


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -68.8848      1.00000
      2     -68.5318      1.00000
      3     -42.7732      1.00000
      4     -42.7540      1.00000
      5     -42.6945      1.00000
      6     -42.4513      1.00000
      7     -42.4234      1.00000
      8     -42.2745      1.00000
      9     -25.4684      1.00000
     10     -25.3735      1.00000
     11     -25.3126      1.00000
     12     -25.3039      1.00000
     13     -25.2630      1.00000
     14     -25.1880      1.00000
     15     -25.0960      1.00000
     16     -25.0804      1.00000
     17     -24.6387      1.00000
     18     -24.4957      1.00000
     19     -24.3948      1.00000
     20     -24.2991      1.00000
     21     -23.4685      1.00000
     22     -23.2049      1.00000
     23     -23.0831      1.00000
     24     -23.0583      1.00000
     25     -23.0470      1.00000
     26     -23.0353      1.00000
     27     -22.9447      1.00000
     28     -22.8886      1.00000
     29     -22.8812      1.00000
     30     -22.3783      1.00000
     31     -22.3311      1.00000
     32     -22.2133      1.00000
     33     -22.1107      1.00000
     34     -22.0203      1.00000
     35     -20.3377      1.00000
     36     -19.7775      1.00000
     37     -19.7744      1.00000
     38     -19.7653      1.00000
     39     -19.7647      1.00000
     40     -19.2766      1.00000
     41     -19.2033      1.00000
     42     -17.4682      1.00000
     43     -17.4451      1.00000
     44     -17.4308      1.00000
     45     -17.4229      1.00000
     46     -16.8831      1.00000
     47     -16.8645      1.00000
     48     -16.8609      1.00000
     49     -16.8533      1.00000
     50     -16.8513      1.00000
     51     -16.8047      1.00000
     52     -16.3881      1.00000
     53     -16.3161      1.00000
     54     -14.8070      1.00000
     55     -14.6933      1.00000
     56     -14.6703      1.00000
     57     -14.6295      1.00000
     58     -14.4164      1.00000
     59     -14.0701      1.00000
     60     -13.9529      1.00000
     61     -13.3612      1.00000
     62     -13.3353      1.00000
     63     -13.3274      1.00000
     64     -13.3239      1.00000
     65     -12.9722      1.00000
     66     -12.8459      1.00000
     67     -12.7727      1.00000
     68     -12.6485      1.00000
     69     -12.5832      1.00000
     70     -12.5190      1.00000
     71     -12.1232      1.00000
     72     -11.9846      1.00000
     73     -11.9784      1.00000
     74     -11.9419      1.00000
     75     -11.9178      1.00000
     76     -11.7316      1.00000
     77     -11.4414      1.00000
     78     -11.3602      1.00000
     79     -11.3412      1.00000
     80     -11.1057      1.00000
     81     -11.0692      1.00000
     82     -11.0274      1.00000
     83     -10.9745      1.00000
     84     -10.8277      1.00000
     85     -10.7111      1.00000
     86     -10.6623      1.00000
     87     -10.6333      1.00000
     88     -10.4822      1.00000
     89     -10.3011      1.00000
     90     -10.2458      1.00000
     91     -10.1782      1.00000
     92     -10.1699      1.00000
     93     -10.1418      1.00000
     94     -10.0856      1.00000
     95     -10.0235      1.00000
     96      -9.9320      1.00000
     97      -9.9138      1.00000
     98      -9.8426      1.00000
     99      -9.7323      1.00000
    100      -9.6472      1.00000
    101      -9.6338      1.00000
    102      -9.4682      1.00000
    103      -9.4509      1.00000
    104      -9.4065      1.00000
    105      -9.3824      1.00000
    106      -9.2937      1.00000
    107      -9.2066      1.00000
    108      -9.1903      1.00000
    109      -9.1641      1.00000
    110      -9.1590      1.00000
    111      -9.1415      1.00000
    112      -9.1001      1.00000
    113      -9.0949      1.00000
    114      -9.0842      1.00000
    115      -9.0563      1.00000
    116      -9.0485      1.00000
    117      -8.9915      1.00000
    118      -8.9739      1.00000
    119      -8.8581      1.00000
    120      -8.8506      1.00000
    121      -8.7504      1.00000
    122      -8.6403      1.00000
    123      -8.5656      1.00000
    124      -8.5646      1.00000
    125      -8.5530      1.00000
    126      -8.5417      1.00000
    127      -8.5384      1.00000
    128      -8.5137      1.00000
    129      -8.5083      1.00000
    130      -8.4683      1.00000
    131      -8.3450      1.00000
    132      -8.2346      1.00000
    133      -8.2004      1.00000
    134      -8.1483      1.00000
    135      -8.1009      1.00000
    136      -8.0310      1.00000
    137      -7.8928      1.00000
    138      -7.7063      1.00000
    139      -7.6872      1.00000
    140      -7.6191      1.00000
    141      -7.5948      1.00000
    142      -7.4281      1.00000
    143      -7.3088      1.00000
    144      -7.2683      1.00000
    145      -7.2179      1.00000
    146      -7.1615      1.00000
    147      -7.0870      1.00000
    148      -7.0734      1.00000
    149      -6.8834      1.00000
    150      -6.8641      1.00000
    151      -6.8462      1.00000
    152      -6.8186      1.00000
    153      -6.7718      1.00000
    154      -6.6938      1.00000
    155      -6.6484      1.00000
    156      -6.5628      1.00000
    157      -6.5331      1.00000
    158      -6.5224      1.00000
    159      -6.5041      1.00000
    160      -6.4974      1.00000
    161      -6.4407      1.00000
    162      -6.3800      1.00000
    163      -6.3273      1.00000
    164      -6.1831      1.00000
    165      -6.0445      1.00000
    166      -6.0204      1.00000
    167      -5.9678      1.00000
    168      -5.9605      1.00000
    169      -5.7770      1.00000
    170      -5.7747      1.00000
    171      -5.7091      1.00000
    172      -5.6142      1.00000
    173      -5.5709      1.00000
    174      -5.5512      1.00000
    175      -5.5420      1.00000
    176      -5.4952      1.00000
    177      -5.4104      1.00000
    178      -5.3899      1.00000
    179      -5.2154      1.00000
    180      -5.2126      1.00000
    181      -5.1885      1.00000
    182      -5.1500      1.00000
    183      -5.1241      1.00000
    184      -5.0863      1.00000
    185      -4.9900      1.00000
    186      -4.9500      1.00000
    187      -4.9215      1.00000
    188      -4.8919      1.00000
    189      -4.8708      1.00000
    190      -4.8318      1.00000
    191      -4.8100      1.00000
    192      -4.7888      1.00000
    193      -4.7708      1.00000
    194      -4.7649      1.00000
    195      -4.7481      1.00000
    196      -4.7395      1.00000
    197      -4.7201      1.00000
    198      -4.6831      1.00000
    199      -4.6659      1.00000
    200      -4.6617      1.00000
    201      -4.5877      1.00000
    202      -4.5483      1.00000
    203      -4.4491      1.00000
    204      -4.3353      1.00000
    205      -4.3095      1.00000
    206      -4.2959      1.00000
    207      -4.2584      1.00000
    208      -4.2036      1.00000
    209      -4.1904      1.00000
    210      -4.0157      1.00000
    211      -3.0497      1.00000
    212      -2.8390      0.84339
    213      -2.8235      0.18901
    214      -2.5461      0.00000
    215      -1.3692      0.00000
    216      -1.2869      0.00000
    217      -1.1783      0.00000
    218      -1.0671      0.00000
    219      -1.0115      0.00000
    220      -0.9407      0.00000
    221      -0.9010      0.00000
    222      -0.5252      0.00000
    223      -0.4738      0.00000
    224      -0.3362      0.00000
    225      -0.0526      0.00000
    226       0.3756      0.00000
    227       0.3902      0.00000
    228       0.4391      0.00000
    229       0.4588      0.00000
    230       0.6974      0.00000
    231       0.7264      0.00000
    232       0.7528      0.00000
    233       0.8638      0.00000
    234       0.9339      0.00000
    235       0.9384      0.00000
    236       0.9874      0.00000
    237       1.1525      0.00000
    238       1.2779      0.00000
    239       1.3974      0.00000
    240       1.5279      0.00000
    241       1.6140      0.00000
    242       1.6876      0.00000
    243       1.7600      0.00000
    244       1.7981      0.00000
    245       1.9463      0.00000
    246       1.9838      0.00000
    247       2.1170      0.00000
    248       2.1348      0.00000
    249       2.2087      0.00000
    250       2.2682      0.00000
    251       2.2805      0.00000
    252       2.2912      0.00000
    253       2.3771      0.00000
    254       2.4628      0.00000
    255       2.4774      0.00000
    256       2.5703      0.00000
    257       2.5974      0.00000
    258       2.6109      0.00000
    259       2.6268      0.00000
    260       2.6401      0.00000
    261       2.6836      0.00000
    262       2.7259      0.00000
    263       2.7789      0.00000
    264       2.9645      0.00000
    265       3.0362      0.00000
    266       3.1308      0.00000
    267       3.2234      0.00000
    268       3.2413      0.00000
    269       3.3150      0.00000
    270       3.3453      0.00000
    271       3.4205      0.00000
    272       3.4846      0.00000

 k-point     2 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -68.8848      1.00000
      2     -68.5318      1.00000
      3     -42.7732      1.00000
      4     -42.7540      1.00000
      5     -42.6945      1.00000
      6     -42.4513      1.00000
      7     -42.4234      1.00000
      8     -42.2745      1.00000
      9     -25.4684      1.00000
     10     -25.3735      1.00000
     11     -25.3126      1.00000
     12     -25.3039      1.00000
     13     -25.2630      1.00000
     14     -25.1880      1.00000
     15     -25.0960      1.00000
     16     -25.0804      1.00000
     17     -24.6387      1.00000
     18     -24.4957      1.00000
     19     -24.3948      1.00000
     20     -24.2991      1.00000
     21     -23.4685      1.00000
     22     -23.2049      1.00000
     23     -23.0831      1.00000
     24     -23.0583      1.00000
     25     -23.0470      1.00000
     26     -23.0353      1.00000
     27     -22.9447      1.00000
     28     -22.8885      1.00000
     29     -22.8812      1.00000
     30     -22.3783      1.00000
     31     -22.3311      1.00000
     32     -22.2133      1.00000
     33     -22.1107      1.00000
     34     -22.0203      1.00000
     35     -20.3377      1.00000
     36     -19.7769      1.00000
     37     -19.7747      1.00000
     38     -19.7653      1.00000
     39     -19.7650      1.00000
     40     -19.2766      1.00000
     41     -19.2033      1.00000
     42     -17.4584      1.00000
     43     -17.4548      1.00000
     44     -17.4281      1.00000
     45     -17.4257      1.00000
     46     -16.8830      1.00000
     47     -16.8644      1.00000
     48     -16.8611      1.00000
     49     -16.8523      1.00000
     50     -16.8523      1.00000
     51     -16.8048      1.00000
     52     -16.3881      1.00000
     53     -16.3161      1.00000
     54     -14.7583      1.00000
     55     -14.7453      1.00000
     56     -14.6540      1.00000
     57     -14.6459      1.00000
     58     -14.4164      1.00000
     59     -14.0711      1.00000
     60     -13.9540      1.00000
     61     -13.3510      1.00000
     62     -13.3490      1.00000
     63     -13.3292      1.00000
     64     -13.3281      1.00000
     65     -12.8489      1.00000
     66     -12.8066      1.00000
     67     -12.7915      1.00000
     68     -12.7671      1.00000
     69     -12.5865      1.00000
     70     -12.5794      1.00000
     71     -12.0286      1.00000
     72     -11.9998      1.00000
     73     -11.9701      1.00000
     74     -11.9550      1.00000
     75     -11.9371      1.00000
     76     -11.7313      1.00000
     77     -11.4437      1.00000
     78     -11.3426      1.00000
     79     -11.2594      1.00000
     80     -11.2411      1.00000
     81     -11.1169      1.00000
     82     -11.0504      1.00000
     83     -10.8707      1.00000
     84     -10.8055      1.00000
     85     -10.7583      1.00000
     86     -10.5895      1.00000
     87     -10.5776      1.00000
     88     -10.5270      1.00000
     89     -10.3713      1.00000
     90     -10.2899      1.00000
     91     -10.2398      1.00000
     92     -10.1346      1.00000
     93     -10.0964      1.00000
     94     -10.0292      1.00000
     95      -9.9821      1.00000
     96      -9.9455      1.00000
     97      -9.8918      1.00000
     98      -9.8831      1.00000
     99      -9.7582      1.00000
    100      -9.6466      1.00000
    101      -9.6105      1.00000
    102      -9.5516      1.00000
    103      -9.4726      1.00000
    104      -9.3621      1.00000
    105      -9.3589      1.00000
    106      -9.2752      1.00000
    107      -9.2253      1.00000
    108      -9.2005      1.00000
    109      -9.1850      1.00000
    110      -9.1312      1.00000
    111      -9.1103      1.00000
    112      -9.1015      1.00000
    113      -9.0859      1.00000
    114      -9.0759      1.00000
    115      -9.0716      1.00000
    116      -9.0589      1.00000
    117      -8.9989      1.00000
    118      -8.9536      1.00000
    119      -8.8853      1.00000
    120      -8.8400      1.00000
    121      -8.7495      1.00000
    122      -8.6393      1.00000
    123      -8.5633      1.00000
    124      -8.5576      1.00000
    125      -8.5568      1.00000
    126      -8.5496      1.00000
    127      -8.5396      1.00000
    128      -8.5163      1.00000
    129      -8.5067      1.00000
    130      -8.4704      1.00000
    131      -8.3451      1.00000
    132      -8.2304      1.00000
    133      -8.1600      1.00000
    134      -8.1504      1.00000
    135      -8.0984      1.00000
    136      -8.0311      1.00000
    137      -7.9873      1.00000
    138      -7.7167      1.00000
    139      -7.6634      1.00000
    140      -7.6504      1.00000
    141      -7.4666      1.00000
    142      -7.3898      1.00000
    143      -7.3642      1.00000
    144      -7.2630      1.00000
    145      -7.2438      1.00000
    146      -7.1750      1.00000
    147      -7.0995      1.00000
    148      -7.0710      1.00000
    149      -6.9004      1.00000
    150      -6.8744      1.00000
    151      -6.8487      1.00000
    152      -6.8180      1.00000
    153      -6.7744      1.00000
    154      -6.6860      1.00000
    155      -6.6307      1.00000
    156      -6.5362      1.00000
    157      -6.5306      1.00000
    158      -6.5169      1.00000
    159      -6.5082      1.00000
    160      -6.4873      1.00000
    161      -6.4630      1.00000
    162      -6.3868      1.00000
    163      -6.3293      1.00000
    164      -6.1830      1.00000
    165      -6.0446      1.00000
    166      -6.0209      1.00000
    167      -5.9693      1.00000
    168      -5.9599      1.00000
    169      -5.7784      1.00000
    170      -5.7737      1.00000
    171      -5.7110      1.00000
    172      -5.6153      1.00000
    173      -5.5719      1.00000
    174      -5.5509      1.00000
    175      -5.5382      1.00000
    176      -5.4901      1.00000
    177      -5.4072      1.00000
    178      -5.4009      1.00000
    179      -5.2230      1.00000
    180      -5.2037      1.00000
    181      -5.1928      1.00000
    182      -5.1510      1.00000
    183      -5.1138      1.00000
    184      -5.0958      1.00000
    185      -4.9542      1.00000
    186      -4.9461      1.00000
    187      -4.9104      1.00000
    188      -4.9062      1.00000
    189      -4.8603      1.00000
    190      -4.8577      1.00000
    191      -4.8131      1.00000
    192      -4.7951      1.00000
    193      -4.7697      1.00000
    194      -4.7581      1.00000
    195      -4.7514      1.00000
    196      -4.7474      1.00000
    197      -4.7197      1.00000
    198      -4.6797      1.00000
    199      -4.6698      1.00000
    200      -4.6628      1.00000
    201      -4.5847      1.00000
    202      -4.5481      1.00000
    203      -4.4493      1.00000
    204      -4.3387      1.00000
    205      -4.3097      1.00000
    206      -4.2961      1.00000
    207      -4.2587      1.00000
    208      -4.2047      1.00000
    209      -4.1914      1.00000
    210      -4.0158      1.00000
    211      -3.0492      1.00000
    212      -2.8514      0.99742
    213      -2.7797      0.00000
    214      -2.5799      0.00000
    215      -1.3630      0.00000
    216      -1.2824      0.00000
    217      -1.1810      0.00000
    218      -1.0524      0.00000
    219      -1.0086      0.00000
    220      -0.9428      0.00000
    221      -0.9069      0.00000
    222      -0.5439      0.00000
    223      -0.4733      0.00000
    224      -0.3473      0.00000
    225      -0.0577      0.00000
    226       0.4040      0.00000
    227       0.4092      0.00000
    228       0.4223      0.00000
    229       0.4269      0.00000
    230       0.7034      0.00000
    231       0.7507      0.00000
    232       0.8575      0.00000
    233       0.8625      0.00000
    234       0.8961      0.00000
    235       0.9359      0.00000
    236       1.1511      0.00000
    237       1.1534      0.00000
    238       1.2318      0.00000
    239       1.2756      0.00000
    240       1.5571      0.00000
    241       1.5923      0.00000
    242       1.6264      0.00000
    243       1.6638      0.00000
    244       1.7231      0.00000
    245       1.8087      0.00000
    246       1.8451      0.00000
    247       2.0401      0.00000
    248       2.1063      0.00000
    249       2.1462      0.00000
    250       2.2060      0.00000
    251       2.2447      0.00000
    252       2.4658      0.00000
    253       2.5130      0.00000
    254       2.5404      0.00000
    255       2.5611      0.00000
    256       2.6328      0.00000
    257       2.6415      0.00000
    258       2.6731      0.00000
    259       2.7477      0.00000
    260       2.8239      0.00000
    261       2.9376      0.00000
    262       2.9621      0.00000
    263       2.9720      0.00000
    264       3.0083      0.00000
    265       3.0410      0.00000
    266       3.1196      0.00000
    267       3.1686      0.00000
    268       3.2077      0.00000
    269       3.2810      0.00000
    270       3.2903      0.00000
    271       3.3850      0.00000
    272       3.4151      0.00000

 k-point     3 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -68.8848      1.00000
      2     -68.5318      1.00000
      3     -42.7732      1.00000
      4     -42.7540      1.00000
      5     -42.6945      1.00000
      6     -42.4513      1.00000
      7     -42.4234      1.00000
      8     -42.2745      1.00000
      9     -25.4684      1.00000
     10     -25.3735      1.00000
     11     -25.3126      1.00000
     12     -25.3039      1.00000
     13     -25.2630      1.00000
     14     -25.1880      1.00000
     15     -25.0960      1.00000
     16     -25.0804      1.00000
     17     -24.6387      1.00000
     18     -24.4957      1.00000
     19     -24.3948      1.00000
     20     -24.2991      1.00000
     21     -23.4685      1.00000
     22     -23.2049      1.00000
     23     -23.0831      1.00000
     24     -23.0583      1.00000
     25     -23.0470      1.00000
     26     -23.0353      1.00000
     27     -22.9447      1.00000
     28     -22.8885      1.00000
     29     -22.8812      1.00000
     30     -22.3783      1.00000
     31     -22.3311      1.00000
     32     -22.2133      1.00000
     33     -22.1107      1.00000
     34     -22.0203      1.00000
     35     -20.3377      1.00000
     36     -19.7775      1.00000
     37     -19.7744      1.00000
     38     -19.7653      1.00000
     39     -19.7647      1.00000
     40     -19.2766      1.00000
     41     -19.2033      1.00000
     42     -17.4681      1.00000
     43     -17.4451      1.00000
     44     -17.4308      1.00000
     45     -17.4228      1.00000
     46     -16.8829      1.00000
     47     -16.8647      1.00000
     48     -16.8610      1.00000
     49     -16.8532      1.00000
     50     -16.8513      1.00000
     51     -16.8049      1.00000
     52     -16.3881      1.00000
     53     -16.3161      1.00000
     54     -14.8058      1.00000
     55     -14.6932      1.00000
     56     -14.6703      1.00000
     57     -14.6289      1.00000
     58     -14.4164      1.00000
     59     -14.0726      1.00000
     60     -13.9551      1.00000
     61     -13.3619      1.00000
     62     -13.3352      1.00000
     63     -13.3273      1.00000
     64     -13.3240      1.00000
     65     -12.9644      1.00000
     66     -12.8479      1.00000
     67     -12.7754      1.00000
     68     -12.6472      1.00000
     69     -12.5786      1.00000
     70     -12.5127      1.00000
     71     -12.1435      1.00000
     72     -11.9787      1.00000
     73     -11.9663      1.00000
     74     -11.9430      1.00000
     75     -11.9269      1.00000
     76     -11.7316      1.00000
     77     -11.4479      1.00000
     78     -11.3608      1.00000
     79     -11.3426      1.00000
     80     -11.1058      1.00000
     81     -11.0637      1.00000
     82     -11.0545      1.00000
     83     -10.9787      1.00000
     84     -10.8274      1.00000
     85     -10.6980      1.00000
     86     -10.6599      1.00000
     87     -10.5083      1.00000
     88     -10.4672      1.00000
     89     -10.3710      1.00000
     90     -10.3544      1.00000
     91     -10.2202      1.00000
     92     -10.1659      1.00000
     93     -10.1339      1.00000
     94     -10.0311      1.00000
     95      -9.9638      1.00000
     96      -9.9196      1.00000
     97      -9.8986      1.00000
     98      -9.8306      1.00000
     99      -9.7733      1.00000
    100      -9.6477      1.00000
    101      -9.6143      1.00000
    102      -9.5891      1.00000
    103      -9.4632      1.00000
    104      -9.3501      1.00000
    105      -9.3348      1.00000
    106      -9.2838      1.00000
    107      -9.2572      1.00000
    108      -9.1896      1.00000
    109      -9.1808      1.00000
    110      -9.1767      1.00000
    111      -9.1445      1.00000
    112      -9.1030      1.00000
    113      -9.0828      1.00000
    114      -9.0598      1.00000
    115      -9.0382      1.00000
    116      -9.0194      1.00000
    117      -9.0177      1.00000
    118      -8.9231      1.00000
    119      -8.9001      1.00000
    120      -8.8460      1.00000
    121      -8.7501      1.00000
    122      -8.6386      1.00000
    123      -8.5685      1.00000
    124      -8.5567      1.00000
    125      -8.5524      1.00000
    126      -8.5484      1.00000
    127      -8.5413      1.00000
    128      -8.5177      1.00000
    129      -8.5068      1.00000
    130      -8.4723      1.00000
    131      -8.3452      1.00000
    132      -8.2265      1.00000
    133      -8.1997      1.00000
    134      -8.1470      1.00000
    135      -8.0993      1.00000
    136      -8.0312      1.00000
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    138      -7.7196      1.00000
    139      -7.6884      1.00000
    140      -7.6206      1.00000
    141      -7.5654      1.00000
    142      -7.4309      1.00000
    143      -7.3083      1.00000
    144      -7.2822      1.00000
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    148      -7.0674      1.00000
    149      -6.8819      1.00000
    150      -6.8655      1.00000
    151      -6.8439      1.00000
    152      -6.8170      1.00000
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    160      -6.4969      1.00000
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    162      -6.3793      1.00000
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    165      -6.0442      1.00000
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    167      -5.9695      1.00000
    168      -5.9602      1.00000
    169      -5.7766      1.00000
    170      -5.7749      1.00000
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    172      -5.6142      1.00000
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    175      -5.5388      1.00000
    176      -5.4946      1.00000
    177      -5.4103      1.00000
    178      -5.3901      1.00000
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    180      -5.2103      1.00000
    181      -5.1930      1.00000
    182      -5.1479      1.00000
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    184      -5.0876      1.00000
    185      -4.9887      1.00000
    186      -4.9531      1.00000
    187      -4.9200      1.00000
    188      -4.8914      1.00000
    189      -4.8662      1.00000
    190      -4.8268      1.00000
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    192      -4.7844      1.00000
    193      -4.7730      1.00000
    194      -4.7693      1.00000
    195      -4.7426      1.00000
    196      -4.7379      1.00000
    197      -4.7243      1.00000
    198      -4.6921      1.00000
    199      -4.6645      1.00000
    200      -4.6598      1.00000
    201      -4.5795      1.00000
    202      -4.5478      1.00000
    203      -4.4499      1.00000
    204      -4.3427      1.00000
    205      -4.3098      1.00000
    206      -4.2962      1.00000
    207      -4.2590      1.00000
    208      -4.2058      1.00000
    209      -4.1926      1.00000
    210      -4.0159      1.00000
    211      -3.0497      1.00000
    212      -2.8388      0.83297
    213      -2.8220      0.13968
    214      -2.5464      0.00000
    215      -1.3684      0.00000
    216      -1.2868      0.00000
    217      -1.1782      0.00000
    218      -1.0670      0.00000
    219      -1.0022      0.00000
    220      -0.9405      0.00000
    221      -0.8809      0.00000
    222      -0.5600      0.00000
    223      -0.4738      0.00000
    224      -0.3611      0.00000
    225      -0.0527      0.00000
    226       0.3749      0.00000
    227       0.3895      0.00000
    228       0.4436      0.00000
    229       0.4629      0.00000
    230       0.7258      0.00000
    231       0.7442      0.00000
    232       0.7958      0.00000
    233       0.8583      0.00000
    234       0.9322      0.00000
    235       0.9887      0.00000
    236       1.1250      0.00000
    237       1.1383      0.00000
    238       1.2001      0.00000
    239       1.2973      0.00000
    240       1.5506      0.00000
    241       1.6092      0.00000
    242       1.6388      0.00000
    243       1.6677      0.00000
    244       1.7141      0.00000
    245       1.8024      0.00000
    246       1.8591      0.00000
    247       2.0391      0.00000
    248       2.0648      0.00000
    249       2.1578      0.00000
    250       2.1766      0.00000
    251       2.3555      0.00000
    252       2.4360      0.00000
    253       2.5201      0.00000
    254       2.5466      0.00000
    255       2.5944      0.00000
    256       2.6028      0.00000
    257       2.6530      0.00000
    258       2.6979      0.00000
    259       2.7731      0.00000
    260       2.8010      0.00000
    261       2.8821      0.00000
    262       2.9165      0.00000
    263       3.0036      0.00000
    264       3.0104      0.00000
    265       3.0567      0.00000
    266       3.1047      0.00000
    267       3.1302      0.00000
    268       3.2012      0.00000
    269       3.2693      0.00000
    270       3.3101      0.00000
    271       3.3303      0.00000
    272       3.4384      0.00000

 k-point     4 :       0.5000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -68.8848      1.00000
      2     -68.5318      1.00000
      3     -42.7732      1.00000
      4     -42.7540      1.00000
      5     -42.6945      1.00000
      6     -42.4513      1.00000
      7     -42.4234      1.00000
      8     -42.2745      1.00000
      9     -25.4684      1.00000
     10     -25.3735      1.00000
     11     -25.3126      1.00000
     12     -25.3039      1.00000
     13     -25.2630      1.00000
     14     -25.1880      1.00000
     15     -25.0960      1.00000
     16     -25.0804      1.00000
     17     -24.6387      1.00000
     18     -24.4957      1.00000
     19     -24.3948      1.00000
     20     -24.2991      1.00000
     21     -23.4685      1.00000
     22     -23.2049      1.00000
     23     -23.0831      1.00000
     24     -23.0583      1.00000
     25     -23.0470      1.00000
     26     -23.0353      1.00000
     27     -22.9447      1.00000
     28     -22.8886      1.00000
     29     -22.8812      1.00000
     30     -22.3783      1.00000
     31     -22.3311      1.00000
     32     -22.2133      1.00000
     33     -22.1107      1.00000
     34     -22.0203      1.00000
     35     -20.3377      1.00000
     36     -19.7769      1.00000
     37     -19.7747      1.00000
     38     -19.7653      1.00000
     39     -19.7651      1.00000
     40     -19.2766      1.00000
     41     -19.2033      1.00000
     42     -17.4584      1.00000
     43     -17.4548      1.00000
     44     -17.4281      1.00000
     45     -17.4257      1.00000
     46     -16.8830      1.00000
     47     -16.8643      1.00000
     48     -16.8612      1.00000
     49     -16.8523      1.00000
     50     -16.8523      1.00000
     51     -16.8048      1.00000
     52     -16.3881      1.00000
     53     -16.3161      1.00000
     54     -14.7585      1.00000
     55     -14.7451      1.00000
     56     -14.6542      1.00000
     57     -14.6457      1.00000
     58     -14.4164      1.00000
     59     -14.0712      1.00000
     60     -13.9540      1.00000
     61     -13.3509      1.00000
     62     -13.3490      1.00000
     63     -13.3292      1.00000
     64     -13.3281      1.00000
     65     -12.8489      1.00000
     66     -12.8073      1.00000
     67     -12.7912      1.00000
     68     -12.7664      1.00000
     69     -12.5888      1.00000
     70     -12.5770      1.00000
     71     -12.0298      1.00000
     72     -12.0001      1.00000
     73     -11.9693      1.00000
     74     -11.9542      1.00000
     75     -11.9377      1.00000
     76     -11.7315      1.00000
     77     -11.4436      1.00000
     78     -11.3429      1.00000
     79     -11.2581      1.00000
     80     -11.2421      1.00000
     81     -11.1175      1.00000
     82     -11.0496      1.00000
     83     -10.8695      1.00000
     84     -10.8039      1.00000
     85     -10.7590      1.00000
     86     -10.5896      1.00000
     87     -10.5779      1.00000
     88     -10.5284      1.00000
     89     -10.3729      1.00000
     90     -10.2886      1.00000
     91     -10.2407      1.00000
     92     -10.1322      1.00000
     93     -10.0980      1.00000
     94     -10.0283      1.00000
     95      -9.9831      1.00000
     96      -9.9442      1.00000
     97      -9.8939      1.00000
     98      -9.8826      1.00000
     99      -9.7573      1.00000
    100      -9.6470      1.00000
    101      -9.6113      1.00000
    102      -9.5502      1.00000
    103      -9.4731      1.00000
    104      -9.3607      1.00000
    105      -9.3597      1.00000
    106      -9.2769      1.00000
    107      -9.2269      1.00000
    108      -9.1975      1.00000
    109      -9.1826      1.00000
    110      -9.1317      1.00000
    111      -9.1123      1.00000
    112      -9.1003      1.00000
    113      -9.0881      1.00000
    114      -9.0755      1.00000
    115      -9.0686      1.00000
    116      -9.0614      1.00000
    117      -8.9980      1.00000
    118      -8.9549      1.00000
    119      -8.8842      1.00000
    120      -8.8409      1.00000
    121      -8.7494      1.00000
    122      -8.6393      1.00000
    123      -8.5621      1.00000
    124      -8.5583      1.00000
    125      -8.5572      1.00000
    126      -8.5488      1.00000
    127      -8.5403      1.00000
    128      -8.5152      1.00000
    129      -8.5077      1.00000
    130      -8.4704      1.00000
    131      -8.3450      1.00000
    132      -8.2305      1.00000
    133      -8.1628      1.00000
    134      -8.1470      1.00000
    135      -8.0983      1.00000
    136      -8.0312      1.00000
    137      -7.9886      1.00000
    138      -7.7171      1.00000
    139      -7.6627      1.00000
    140      -7.6490      1.00000
    141      -7.4656      1.00000
    142      -7.3940      1.00000
    143      -7.3634      1.00000
    144      -7.2653      1.00000
    145      -7.2449      1.00000
    146      -7.1692      1.00000
    147      -7.0981      1.00000
    148      -7.0715      1.00000
    149      -6.9023      1.00000
    150      -6.8740      1.00000
    151      -6.8524      1.00000
    152      -6.8124      1.00000
    153      -6.7795      1.00000
    154      -6.6831      1.00000
    155      -6.6315      1.00000
    156      -6.5364      1.00000
    157      -6.5303      1.00000
    158      -6.5172      1.00000
    159      -6.5077      1.00000
    160      -6.4871      1.00000
    161      -6.4629      1.00000
    162      -6.3872      1.00000
    163      -6.3283      1.00000
    164      -6.1829      1.00000
    165      -6.0446      1.00000
    166      -6.0211      1.00000
    167      -5.9692      1.00000
    168      -5.9599      1.00000
    169      -5.7789      1.00000
    170      -5.7732      1.00000
    171      -5.7112      1.00000
    172      -5.6155      1.00000
    173      -5.5715      1.00000
    174      -5.5511      1.00000
    175      -5.5382      1.00000
    176      -5.4901      1.00000
    177      -5.4072      1.00000
    178      -5.4010      1.00000
    179      -5.2223      1.00000
    180      -5.2039      1.00000
    181      -5.1941      1.00000
    182      -5.1506      1.00000
    183      -5.1138      1.00000
    184      -5.0958      1.00000
    185      -4.9545      1.00000
    186      -4.9452      1.00000
    187      -4.9104      1.00000
    188      -4.9061      1.00000
    189      -4.8593      1.00000
    190      -4.8587      1.00000
    191      -4.8130      1.00000
    192      -4.7958      1.00000
    193      -4.7705      1.00000
    194      -4.7583      1.00000
    195      -4.7503      1.00000
    196      -4.7473      1.00000
    197      -4.7195      1.00000
    198      -4.6794      1.00000
    199      -4.6681      1.00000
    200      -4.6656      1.00000
    201      -4.5842      1.00000
    202      -4.5481      1.00000
    203      -4.4494      1.00000
    204      -4.3385      1.00000
    205      -4.3097      1.00000
    206      -4.2961      1.00000
    207      -4.2588      1.00000
    208      -4.2047      1.00000
    209      -4.1914      1.00000
    210      -4.0158      1.00000
    211      -3.0492      1.00000
    212      -2.8515      0.99753
    213      -2.7796      0.00000
    214      -2.5799      0.00000
    215      -1.3630      0.00000
    216      -1.2824      0.00000
    217      -1.1809      0.00000
    218      -1.0522      0.00000
    219      -1.0085      0.00000
    220      -0.9426      0.00000
    221      -0.9073      0.00000
    222      -0.5441      0.00000
    223      -0.4733      0.00000
    224      -0.3474      0.00000
    225      -0.0577      0.00000
    226       0.4054      0.00000
    227       0.4078      0.00000
    228       0.4240      0.00000
    229       0.4252      0.00000
    230       0.7060      0.00000
    231       0.7482      0.00000
    232       0.8585      0.00000
    233       0.8629      0.00000
    234       0.8950      0.00000
    235       0.9360      0.00000
    236       1.1397      0.00000
    237       1.1560      0.00000
    238       1.2491      0.00000
    239       1.2805      0.00000
    240       1.5560      0.00000
    241       1.5894      0.00000
    242       1.6160      0.00000
    243       1.6585      0.00000
    244       1.7289      0.00000
    245       1.7543      0.00000
    246       1.9193      0.00000
    247       2.0492      0.00000
    248       2.0841      0.00000
    249       2.1250      0.00000
    250       2.1792      0.00000
    251       2.2853      0.00000
    252       2.4719      0.00000
    253       2.4976      0.00000
    254       2.5323      0.00000
    255       2.5731      0.00000
    256       2.6251      0.00000
    257       2.6477      0.00000
    258       2.6709      0.00000
    259       2.7560      0.00000
    260       2.8201      0.00000
    261       2.9290      0.00000
    262       2.9418      0.00000
    263       2.9607      0.00000
    264       2.9964      0.00000
    265       3.0744      0.00000
    266       3.1256      0.00000
    267       3.1792      0.00000
    268       3.2204      0.00000
    269       3.2729      0.00000
    270       3.2852      0.00000
    271       3.4019      0.00000
    272       3.4505      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -68.6481      1.00000
      2     -66.8234      1.00000
      3     -42.6614      1.00000
      4     -42.4582      1.00000
      5     -42.4059      1.00000
      6     -41.1107      1.00000
      7     -40.9016      1.00000
      8     -40.1030      1.00000
      9     -25.4665      1.00000
     10     -25.3712      1.00000
     11     -25.3123      1.00000
     12     -25.3013      1.00000
     13     -25.2608      1.00000
     14     -25.1856      1.00000
     15     -25.0938      1.00000
     16     -25.0786      1.00000
     17     -24.6391      1.00000
     18     -24.4959      1.00000
     19     -24.3948      1.00000
     20     -24.2991      1.00000
     21     -23.4421      1.00000
     22     -23.2078      1.00000
     23     -23.0864      1.00000
     24     -23.0574      1.00000
     25     -23.0521      1.00000
     26     -23.0381      1.00000
     27     -22.9440      1.00000
     28     -22.8878      1.00000
     29     -22.8809      1.00000
     30     -22.3790      1.00000
     31     -22.3323      1.00000
     32     -22.2136      1.00000
     33     -22.1107      1.00000
     34     -22.0203      1.00000
     35     -20.3765      1.00000
     36     -19.7777      1.00000
     37     -19.7746      1.00000
     38     -19.7657      1.00000
     39     -19.7651      1.00000
     40     -19.2767      1.00000
     41     -19.2033      1.00000
     42     -17.4682      1.00000
     43     -17.4457      1.00000
     44     -17.4311      1.00000
     45     -17.4234      1.00000
     46     -16.8832      1.00000
     47     -16.8638      1.00000
     48     -16.8604      1.00000
     49     -16.8528      1.00000
     50     -16.8508      1.00000
     51     -16.8047      1.00000
     52     -16.3881      1.00000
     53     -16.3161      1.00000
     54     -14.8013      1.00000
     55     -14.6916      1.00000
     56     -14.6658      1.00000
     57     -14.6276      1.00000
     58     -14.4167      1.00000
     59     -14.0703      1.00000
     60     -13.9530      1.00000
     61     -13.3602      1.00000
     62     -13.3347      1.00000
     63     -13.3273      1.00000
     64     -13.3239      1.00000
     65     -12.9525      1.00000
     66     -12.8459      1.00000
     67     -12.7727      1.00000
     68     -12.6293      1.00000
     69     -12.5765      1.00000
     70     -12.5100      1.00000
     71     -12.1123      1.00000
     72     -11.9834      1.00000
     73     -11.9703      1.00000
     74     -11.9404      1.00000
     75     -11.9155      1.00000
     76     -11.7306      1.00000
     77     -11.4413      1.00000
     78     -11.3416      1.00000
     79     -11.3395      1.00000
     80     -11.0837      1.00000
     81     -11.0448      1.00000
     82     -11.0053      1.00000
     83     -10.9592      1.00000
     84     -10.7625      1.00000
     85     -10.6949      1.00000
     86     -10.6368      1.00000
     87     -10.6285      1.00000
     88     -10.4707      1.00000
     89     -10.2943      1.00000
     90     -10.2448      1.00000
     91     -10.1728      1.00000
     92     -10.1581      1.00000
     93     -10.1342      1.00000
     94     -10.0820      1.00000
     95     -10.0195      1.00000
     96      -9.9256      1.00000
     97      -9.9087      1.00000
     98      -9.8390      1.00000
     99      -9.7276      1.00000
    100      -9.6326      1.00000
    101      -9.6271      1.00000
    102      -9.4656      1.00000
    103      -9.4400      1.00000
    104      -9.3990      1.00000
    105      -9.3761      1.00000
    106      -9.2877      1.00000
    107      -9.1984      1.00000
    108      -9.1817      1.00000
    109      -9.1606      1.00000
    110      -9.1552      1.00000
    111      -9.1338      1.00000
    112      -9.0993      1.00000
    113      -9.0934      1.00000
    114      -9.0824      1.00000
    115      -9.0563      1.00000
    116      -9.0449      1.00000
    117      -8.9887      1.00000
    118      -8.9723      1.00000
    119      -8.8519      1.00000
    120      -8.8447      1.00000
    121      -8.7473      1.00000
    122      -8.6386      1.00000
    123      -8.5654      1.00000
    124      -8.5644      1.00000
    125      -8.5527      1.00000
    126      -8.5415      1.00000
    127      -8.5380      1.00000
    128      -8.5130      1.00000
    129      -8.5070      1.00000
    130      -8.4670      1.00000
    131      -8.3447      1.00000
    132      -8.2313      1.00000
    133      -8.1535      1.00000
    134      -8.1004      1.00000
    135      -8.0888      1.00000
    136      -8.0310      1.00000
    137      -7.8740      1.00000
    138      -7.6980      1.00000
    139      -7.6772      1.00000
    140      -7.5938      1.00000
    141      -7.5758      1.00000
    142      -7.4156      1.00000
    143      -7.3049      1.00000
    144      -7.2655      1.00000
    145      -7.2117      1.00000
    146      -7.1557      1.00000
    147      -7.0816      1.00000
    148      -7.0705      1.00000
    149      -6.8791      1.00000
    150      -6.8626      1.00000
    151      -6.8431      1.00000
    152      -6.8127      1.00000
    153      -6.7654      1.00000
    154      -6.6807      1.00000
    155      -6.5910      1.00000
    156      -6.5425      1.00000
    157      -6.5159      1.00000
    158      -6.5055      1.00000
    159      -6.4970      1.00000
    160      -6.4921      1.00000
    161      -6.4008      1.00000
    162      -6.3742      1.00000
    163      -6.3169      1.00000
    164      -6.1035      1.00000
    165      -6.0303      1.00000
    166      -5.9961      1.00000
    167      -5.9597      1.00000
    168      -5.9194      1.00000
    169      -5.7782      1.00000
    170      -5.7672      1.00000
    171      -5.7023      1.00000
    172      -5.6101      1.00000
    173      -5.5705      1.00000
    174      -5.5596      1.00000
    175      -5.5203      1.00000
    176      -5.4881      1.00000
    177      -5.4058      1.00000
    178      -5.3322      1.00000
    179      -5.2136      1.00000
    180      -5.2039      1.00000
    181      -5.1889      1.00000
    182      -5.1524      1.00000
    183      -5.1177      1.00000
    184      -5.0574      1.00000
    185      -4.9810      1.00000
    186      -4.9515      1.00000
    187      -4.9211      1.00000
    188      -4.8960      1.00000
    189      -4.8725      1.00000
    190      -4.8307      1.00000
    191      -4.8104      1.00000
    192      -4.7896      1.00000
    193      -4.7685      1.00000
    194      -4.7660      1.00000
    195      -4.7468      1.00000
    196      -4.7376      1.00000
    197      -4.7197      1.00000
    198      -4.6842      1.00000
    199      -4.6656      1.00000
    200      -4.6616      1.00000
    201      -4.5869      1.00000
    202      -4.5481      1.00000
    203      -4.4492      1.00000
    204      -4.3349      1.00000
    205      -4.3096      1.00000
    206      -4.2959      1.00000
    207      -4.2587      1.00000
    208      -4.2036      1.00000
    209      -4.1906      1.00000
    210      -4.0157      1.00000
    211      -2.4605      0.00000
    212      -1.8083      0.00000
    213      -1.2945      0.00000
    214      -1.2402      0.00000
    215      -1.1222      0.00000
    216      -1.0451      0.00000
    217      -0.9374      0.00000
    218      -0.8361      0.00000
    219      -0.7755      0.00000
    220      -0.7303      0.00000
    221      -0.5370      0.00000
    222      -0.3708      0.00000
    223      -0.3347      0.00000
    224      -0.2987      0.00000
    225       0.3784      0.00000
    226       0.3918      0.00000
    227       0.4399      0.00000
    228       0.4590      0.00000
    229       0.6768      0.00000
    230       0.7574      0.00000
    231       0.7948      0.00000
    232       0.8145      0.00000
    233       0.8639      0.00000
    234       0.9380      0.00000
    235       0.9576      0.00000
    236       1.0678      0.00000
    237       1.2486      0.00000
    238       1.2870      0.00000
    239       1.4019      0.00000
    240       1.5419      0.00000
    241       1.6151      0.00000
    242       1.7410      0.00000
    243       1.7738      0.00000
    244       1.8110      0.00000
    245       1.9510      0.00000
    246       1.9855      0.00000
    247       2.1222      0.00000
    248       2.1440      0.00000
    249       2.2126      0.00000
    250       2.2719      0.00000
    251       2.2856      0.00000
    252       2.2943      0.00000
    253       2.3833      0.00000
    254       2.4717      0.00000
    255       2.4832      0.00000
    256       2.5978      0.00000
    257       2.6028      0.00000
    258       2.6248      0.00000
    259       2.6423      0.00000
    260       2.6575      0.00000
    261       2.6915      0.00000
    262       2.7430      0.00000
    263       2.7897      0.00000
    264       2.9764      0.00000
    265       3.0405      0.00000
    266       3.1325      0.00000
    267       3.2245      0.00000
    268       3.2430      0.00000
    269       3.3156      0.00000
    270       3.3480      0.00000
    271       3.4013      0.00000
    272       3.4856      0.00000

 k-point     2 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -68.6481      1.00000
      2     -66.8234      1.00000
      3     -42.6614      1.00000
      4     -42.4582      1.00000
      5     -42.4059      1.00000
      6     -41.1107      1.00000
      7     -40.9016      1.00000
      8     -40.1030      1.00000
      9     -25.4665      1.00000
     10     -25.3712      1.00000
     11     -25.3123      1.00000
     12     -25.3013      1.00000
     13     -25.2608      1.00000
     14     -25.1856      1.00000
     15     -25.0938      1.00000
     16     -25.0786      1.00000
     17     -24.6391      1.00000
     18     -24.4959      1.00000
     19     -24.3948      1.00000
     20     -24.2991      1.00000
     21     -23.4421      1.00000
     22     -23.2078      1.00000
     23     -23.0864      1.00000
     24     -23.0574      1.00000
     25     -23.0521      1.00000
     26     -23.0381      1.00000
     27     -22.9440      1.00000
     28     -22.8878      1.00000
     29     -22.8809      1.00000
     30     -22.3790      1.00000
     31     -22.3323      1.00000
     32     -22.2136      1.00000
     33     -22.1107      1.00000
     34     -22.0203      1.00000
     35     -20.3765      1.00000
     36     -19.7771      1.00000
     37     -19.7750      1.00000
     38     -19.7657      1.00000
     39     -19.7654      1.00000
     40     -19.2767      1.00000
     41     -19.2033      1.00000
     42     -17.4584      1.00000
     43     -17.4553      1.00000
     44     -17.4284      1.00000
     45     -17.4263      1.00000
     46     -16.8831      1.00000
     47     -16.8637      1.00000
     48     -16.8606      1.00000
     49     -16.8520      1.00000
     50     -16.8516      1.00000
     51     -16.8048      1.00000
     52     -16.3881      1.00000
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    272       3.4585      0.00000

 k-point     3 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
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      2     -66.8234      1.00000
      3     -42.6614      1.00000
      4     -42.4582      1.00000
      5     -42.4059      1.00000
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      7     -40.9016      1.00000
      8     -40.1030      1.00000
      9     -25.4665      1.00000
     10     -25.3712      1.00000
     11     -25.3123      1.00000
     12     -25.3013      1.00000
     13     -25.2608      1.00000
     14     -25.1856      1.00000
     15     -25.0938      1.00000
     16     -25.0786      1.00000
     17     -24.6391      1.00000
     18     -24.4959      1.00000
     19     -24.3948      1.00000
     20     -24.2991      1.00000
     21     -23.4421      1.00000
     22     -23.2078      1.00000
     23     -23.0864      1.00000
     24     -23.0574      1.00000
     25     -23.0521      1.00000
     26     -23.0380      1.00000
     27     -22.9440      1.00000
     28     -22.8878      1.00000
     29     -22.8809      1.00000
     30     -22.3790      1.00000
     31     -22.3323      1.00000
     32     -22.2136      1.00000
     33     -22.1107      1.00000
     34     -22.0203      1.00000
     35     -20.3765      1.00000
     36     -19.7777      1.00000
     37     -19.7746      1.00000
     38     -19.7657      1.00000
     39     -19.7651      1.00000
     40     -19.2767      1.00000
     41     -19.2033      1.00000
     42     -17.4681      1.00000
     43     -17.4457      1.00000
     44     -17.4311      1.00000
     45     -17.4234      1.00000
     46     -16.8831      1.00000
     47     -16.8640      1.00000
     48     -16.8605      1.00000
     49     -16.8527      1.00000
     50     -16.8508      1.00000
     51     -16.8050      1.00000
     52     -16.3881      1.00000
     53     -16.3161      1.00000
     54     -14.8001      1.00000
     55     -14.6915      1.00000
     56     -14.6658      1.00000
     57     -14.6270      1.00000
     58     -14.4167      1.00000
     59     -14.0728      1.00000
     60     -13.9551      1.00000
     61     -13.3609      1.00000
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     63     -13.3272      1.00000
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     65     -12.9444      1.00000
     66     -12.8478      1.00000
     67     -12.7752      1.00000
     68     -12.6280      1.00000
     69     -12.5720      1.00000
     70     -12.5035      1.00000
     71     -12.1344      1.00000
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     87     -10.4984      1.00000
     88     -10.4610      1.00000
     89     -10.3673      1.00000
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     91     -10.2183      1.00000
     92     -10.1574      1.00000
     93     -10.1219      1.00000
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     95      -9.9616      1.00000
     96      -9.9139      1.00000
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     98      -9.8290      1.00000
     99      -9.7681      1.00000
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    211      -2.4590      0.00000
    212      -1.8072      0.00000
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    215      -1.1221      0.00000
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    239       1.3031      0.00000
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    241       1.6139      0.00000
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    243       1.6856      0.00000
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    247       2.0557      0.00000
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    269       3.2690      0.00000
    270       3.3162      0.00000
    271       3.3589      0.00000
    272       3.5010      0.00000

 k-point     4 :       0.5000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -68.6481      1.00000
      2     -66.8234      1.00000
      3     -42.6614      1.00000
      4     -42.4582      1.00000
      5     -42.4059      1.00000
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      8     -40.1030      1.00000
      9     -25.4665      1.00000
     10     -25.3712      1.00000
     11     -25.3123      1.00000
     12     -25.3013      1.00000
     13     -25.2608      1.00000
     14     -25.1856      1.00000
     15     -25.0938      1.00000
     16     -25.0786      1.00000
     17     -24.6391      1.00000
     18     -24.4959      1.00000
     19     -24.3948      1.00000
     20     -24.2991      1.00000
     21     -23.4421      1.00000
     22     -23.2078      1.00000
     23     -23.0864      1.00000
     24     -23.0574      1.00000
     25     -23.0521      1.00000
     26     -23.0381      1.00000
     27     -22.9440      1.00000
     28     -22.8878      1.00000
     29     -22.8809      1.00000
     30     -22.3790      1.00000
     31     -22.3323      1.00000
     32     -22.2136      1.00000
     33     -22.1107      1.00000
     34     -22.0203      1.00000
     35     -20.3765      1.00000
     36     -19.7771      1.00000
     37     -19.7750      1.00000
     38     -19.7657      1.00000
     39     -19.7654      1.00000
     40     -19.2767      1.00000
     41     -19.2033      1.00000
     42     -17.4584      1.00000
     43     -17.4553      1.00000
     44     -17.4284      1.00000
     45     -17.4263      1.00000
     46     -16.8831      1.00000
     47     -16.8636      1.00000
     48     -16.8607      1.00000
     49     -16.8520      1.00000
     50     -16.8517      1.00000
     51     -16.8048      1.00000
     52     -16.3881      1.00000
     53     -16.3161      1.00000
     54     -14.7530      1.00000
     55     -14.7429      1.00000
     56     -14.6498      1.00000
     57     -14.6436      1.00000
     58     -14.4167      1.00000
     59     -14.0713      1.00000
     60     -13.9540      1.00000
     61     -13.3495      1.00000
     62     -13.3487      1.00000
     63     -13.3284      1.00000
     64     -13.3280      1.00000
     65     -12.8484      1.00000
     66     -12.7884      1.00000
     67     -12.7855      1.00000
     68     -12.7629      1.00000
     69     -12.5778      1.00000
     70     -12.5584      1.00000
     71     -12.0266      1.00000
     72     -11.9973      1.00000
     73     -11.9658      1.00000
     74     -11.9507      1.00000
     75     -11.9323      1.00000
     76     -11.7308      1.00000
     77     -11.4431      1.00000
     78     -11.3418      1.00000
     79     -11.2346      1.00000
     80     -11.2264      1.00000
     81     -11.0969      1.00000
     82     -11.0234      1.00000
     83     -10.8330      1.00000
     84     -10.7638      1.00000
     85     -10.7352      1.00000
     86     -10.5691      1.00000
     87     -10.5622      1.00000
     88     -10.5214      1.00000
     89     -10.3696      1.00000
     90     -10.2831      1.00000
     91     -10.2378      1.00000
     92     -10.1235      1.00000
     93     -10.0946      1.00000
     94     -10.0197      1.00000
     95      -9.9784      1.00000
     96      -9.9369      1.00000
     97      -9.8897      1.00000
     98      -9.8799      1.00000
     99      -9.7518      1.00000
    100      -9.6259      1.00000
    101      -9.6088      1.00000
    102      -9.5459      1.00000
    103      -9.4633      1.00000
    104      -9.3560      1.00000
    105      -9.3513      1.00000
    106      -9.2697      1.00000
    107      -9.2229      1.00000
    108      -9.1900      1.00000
    109      -9.1773      1.00000
    110      -9.1268      1.00000
    111      -9.1097      1.00000
    112      -9.0983      1.00000
    113      -9.0856      1.00000
    114      -9.0729      1.00000
    115      -9.0661      1.00000
    116      -9.0602      1.00000
    117      -8.9954      1.00000
    118      -8.9523      1.00000
    119      -8.8770      1.00000
    120      -8.8348      1.00000
    121      -8.7462      1.00000
    122      -8.6375      1.00000
    123      -8.5618      1.00000
    124      -8.5580      1.00000
    125      -8.5569      1.00000
    126      -8.5486      1.00000
    127      -8.5399      1.00000
    128      -8.5146      1.00000
    129      -8.5063      1.00000
    130      -8.4691      1.00000
    131      -8.3448      1.00000
    132      -8.2283      1.00000
    133      -8.1168      1.00000
    134      -8.0962      1.00000
    135      -8.0843      1.00000
    136      -8.0309      1.00000
    137      -7.9672      1.00000
    138      -7.7086      1.00000
    139      -7.6557      1.00000
    140      -7.6355      1.00000
    141      -7.4358      1.00000
    142      -7.3864      1.00000
    143      -7.3584      1.00000
    144      -7.2613      1.00000
    145      -7.2377      1.00000
    146      -7.1633      1.00000
    147      -7.0883      1.00000
    148      -7.0693      1.00000
    149      -6.8923      1.00000
    150      -6.8727      1.00000
    151      -6.8509      1.00000
    152      -6.8085      1.00000
    153      -6.7706      1.00000
    154      -6.6792      1.00000
    155      -6.5709      1.00000
    156      -6.5278      1.00000
    157      -6.5174      1.00000
    158      -6.5117      1.00000
    159      -6.5045      1.00000
    160      -6.4527      1.00000
    161      -6.4211      1.00000
    162      -6.3825      1.00000
    163      -6.3187      1.00000
    164      -6.1036      1.00000
    165      -6.0304      1.00000
    166      -5.9965      1.00000
    167      -5.9601      1.00000
    168      -5.9199      1.00000
    169      -5.7782      1.00000
    170      -5.7674      1.00000
    171      -5.7044      1.00000
    172      -5.6121      1.00000
    173      -5.5719      1.00000
    174      -5.5589      1.00000
    175      -5.5157      1.00000
    176      -5.4830      1.00000
    177      -5.4062      1.00000
    178      -5.3402      1.00000
    179      -5.2195      1.00000
    180      -5.2021      1.00000
    181      -5.1886      1.00000
    182      -5.1525      1.00000
    183      -5.1126      1.00000
    184      -5.0593      1.00000
    185      -4.9562      1.00000
    186      -4.9439      1.00000
    187      -4.9088      1.00000
    188      -4.9078      1.00000
    189      -4.8609      1.00000
    190      -4.8557      1.00000
    191      -4.8132      1.00000
    192      -4.7970      1.00000
    193      -4.7722      1.00000
    194      -4.7559      1.00000
    195      -4.7488      1.00000
    196      -4.7454      1.00000
    197      -4.7193      1.00000
    198      -4.6786      1.00000
    199      -4.6693      1.00000
    200      -4.6648      1.00000
    201      -4.5834      1.00000
    202      -4.5479      1.00000
    203      -4.4496      1.00000
    204      -4.3381      1.00000
    205      -4.3097      1.00000
    206      -4.2961      1.00000
    207      -4.2590      1.00000
    208      -4.2047      1.00000
    209      -4.1917      1.00000
    210      -4.0158      1.00000
    211      -2.4410      0.00000
    212      -1.8531      0.00000
    213      -1.2760      0.00000
    214      -1.1713      0.00000
    215      -1.1441      0.00000
    216      -1.0767      0.00000
    217      -0.9271      0.00000
    218      -0.8466      0.00000
    219      -0.7642      0.00000
    220      -0.7317      0.00000
    221      -0.5502      0.00000
    222      -0.3712      0.00000
    223      -0.3472      0.00000
    224      -0.3048      0.00000
    225       0.4070      0.00000
    226       0.4080      0.00000
    227       0.4242      0.00000
    228       0.4258      0.00000
    229       0.6594      0.00000
    230       0.7914      0.00000
    231       0.8208      0.00000
    232       0.8604      0.00000
    233       0.8828      0.00000
    234       0.9357      0.00000
    235       1.0053      0.00000
    236       1.1742      0.00000
    237       1.2377      0.00000
    238       1.2568      0.00000
    239       1.3006      0.00000
    240       1.5637      0.00000
    241       1.5940      0.00000
    242       1.6319      0.00000
    243       1.6649      0.00000
    244       1.7338      0.00000
    245       1.7826      0.00000
    246       1.9227      0.00000
    247       2.0584      0.00000
    248       2.0861      0.00000
    249       2.1433      0.00000
    250       2.1858      0.00000
    251       2.2935      0.00000
    252       2.4876      0.00000
    253       2.5113      0.00000
    254       2.5403      0.00000
    255       2.5771      0.00000
    256       2.6380      0.00000
    257       2.6573      0.00000
    258       2.6814      0.00000
    259       2.7643      0.00000
    260       2.8668      0.00000
    261       2.9325      0.00000
    262       2.9464      0.00000
    263       2.9806      0.00000
    264       3.0004      0.00000
    265       3.0798      0.00000
    266       3.1308      0.00000
    267       3.1826      0.00000
    268       3.2399      0.00000
    269       3.2633      0.00000
    270       3.3051      0.00000
    271       3.3969      0.00000
    272       3.4587      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
  3.019   9.750   0.001   0.000   0.004   0.003   0.001   0.012
  9.750  31.259   0.005   0.002   0.021   0.010   0.005   0.045
  0.001   0.005   6.830   0.000   0.004  10.306   0.000   0.008
  0.000   0.002   0.000   6.830   0.000   0.000  10.304   0.000
  0.004   0.021   0.004   0.000   6.836   0.008   0.000  10.317
  0.003   0.010  10.306   0.000   0.008  14.591   0.001   0.014
  0.001   0.005   0.000  10.304   0.000   0.001  14.588   0.001
  0.012   0.045   0.008   0.000  10.317   0.014   0.001  14.609
  0.005   0.012   0.015  -0.000   0.004   0.017  -0.000   0.005
  0.000   0.001   0.001   0.002  -0.000   0.002   0.003  -0.000
 -0.002  -0.006  -0.003   0.002  -0.009  -0.003   0.002  -0.010
  0.000   0.001  -0.000   0.014   0.001  -0.000   0.016   0.001
  0.003   0.008  -0.002  -0.000   0.014  -0.003  -0.000   0.016
 pseudopotential strength for first ion, spin component:           2
  3.019   9.750   0.001   0.000   0.004   0.003   0.001   0.012
  9.750  31.258   0.005   0.002   0.021   0.010   0.005   0.045
  0.001   0.005   6.830   0.000   0.004  10.306   0.000   0.008
  0.000   0.002   0.000   6.830   0.000   0.000  10.304   0.000
  0.004   0.021   0.004   0.000   6.836   0.008   0.000  10.317
  0.003   0.010  10.306   0.000   0.008  14.591   0.001   0.014
  0.001   0.005   0.000  10.304   0.000   0.001  14.588   0.001
  0.012   0.045   0.008   0.000  10.317   0.014   0.001  14.609
  0.005   0.012   0.015  -0.000   0.004   0.017  -0.000   0.005
  0.000   0.001   0.001   0.002  -0.000   0.002   0.003  -0.000
 -0.002  -0.006  -0.003   0.002  -0.009  -0.003   0.002  -0.010
  0.000   0.001  -0.000   0.014   0.001  -0.000   0.016   0.001
  0.003   0.008  -0.002  -0.000   0.014  -0.003  -0.000   0.016
 total augmentation occupancy for first ion, spin component:           1
  0.922  -0.044  -0.017  -0.008  -0.075   0.002   0.001   0.009  -0.041  -0.006   0.025  -0.010  -0.028
 -0.044   0.002   0.001   0.000   0.003  -0.000  -0.000  -0.000   0.002   0.000  -0.001   0.001   0.001
 -0.017   0.001   0.116  -0.004  -0.024  -0.013   0.000   0.003  -0.016  -0.004   0.013   0.006  -0.008
 -0.008   0.000  -0.004   0.127  -0.006   0.000  -0.014   0.001   0.005   0.010  -0.003  -0.007   0.004
 -0.075   0.003  -0.024  -0.006   0.082   0.003   0.001  -0.009  -0.022   0.006   0.011   0.004  -0.011
  0.002  -0.000  -0.013   0.000   0.003   0.001  -0.000  -0.000   0.002   0.000  -0.001  -0.001   0.001
  0.001  -0.000   0.000  -0.014   0.001  -0.000   0.002  -0.000  -0.001  -0.001   0.000   0.001  -0.000
  0.009  -0.000   0.003   0.001  -0.009  -0.000  -0.000   0.001   0.003  -0.001  -0.001  -0.000   0.001
 -0.041   0.002  -0.016   0.005  -0.022   0.002  -0.001   0.003   0.026  -0.002  -0.009  -0.004   0.009
 -0.006   0.000  -0.004   0.010   0.006   0.000  -0.001  -0.001  -0.002   0.050   0.003  -0.024  -0.000
  0.025  -0.001   0.013  -0.003   0.011  -0.001   0.000  -0.001  -0.009   0.003   0.017   0.001  -0.004
 -0.010   0.001   0.006  -0.007   0.004  -0.001   0.001  -0.000  -0.004  -0.024   0.001   0.022  -0.002
 -0.028   0.001  -0.008   0.004  -0.011   0.001  -0.000   0.001   0.009  -0.000  -0.004  -0.002   0.012
 total augmentation occupancy for first ion, spin component:           2
  0.002  -0.000  -0.000   0.000  -0.001   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.001
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.133   0.159   0.070   0.362
  2        0.133   0.160   0.070   0.364
  3        0.137   0.163   0.072   0.372
  4        0.137   0.164   0.072   0.373
  5        2.225   6.229   2.945  11.399
  6        2.301   6.367   3.016  11.684
  7        0.643   0.047   0.000   0.690
  8        0.643   0.047   0.000   0.690
  9        0.641   0.047   0.000   0.689
 10        0.640   0.047   0.000   0.687
 11        0.642   0.047   0.000   0.689
 12        0.640   0.047   0.000   0.688
 13        0.641   0.047   0.000   0.688
 14        0.640   0.047   0.000   0.687
 15        0.642   0.047   0.000   0.689
 16        0.641   0.047   0.000   0.688
 17        0.643   0.047   0.000   0.689
 18        0.643   0.047   0.000   0.690
 19        0.640   0.047   0.000   0.687
 20        0.642   0.047   0.000   0.689
 21        0.641   0.047   0.000   0.688
 22        0.643   0.047   0.000   0.689
 23        0.643   0.047   0.000   0.690
 24        0.641   0.047   0.000   0.689
 25        0.641   0.047   0.000   0.688
 26        0.643   0.047   0.000   0.689
 27        0.643   0.047   0.000   0.690
 28        0.640   0.047   0.000   0.688
 29        0.640   0.047   0.000   0.687
 30        0.642   0.047   0.000   0.689
 31        0.610   0.120   0.000   0.730
 32        0.623   0.123   0.000   0.745
 33        0.637   0.046   0.000   0.683
 34        0.641   0.043   0.000   0.684
 35        0.641   0.043   0.000   0.684
 36        0.641   0.043   0.000   0.684
 37        0.871   1.768   0.000   2.639
 38        0.872   1.770   0.000   2.641
 39        0.871   1.767   0.000   2.638
 40        0.872   1.768   0.000   2.640
 41        0.872   1.770   0.000   2.642
 42        0.872   1.768   0.000   2.640
 43        0.872   1.768   0.000   2.640
 44        0.871   1.768   0.000   2.639
 45        0.872   1.770   0.000   2.642
 46        0.872   1.768   0.000   2.639
 47        0.871   1.767   0.000   2.638
 48        0.872   1.770   0.000   2.641
 49        0.871   1.768   0.000   2.639
 50        0.872   1.770   0.000   2.642
 51        0.872   1.768   0.000   2.640
 52        0.871   1.768   0.000   2.639
 53        0.872   1.770   0.000   2.641
 54        0.871   1.767   0.000   2.638
 55        0.871   1.767   0.000   2.639
 56        0.871   1.768   0.000   2.639
 57        0.872   1.770   0.000   2.641
 58        0.872   1.769   0.000   2.640
 59        0.872   1.768   0.000   2.639
 60        0.872   1.770   0.000   2.642
 61        0.862   1.687   0.000   2.549
 62        0.866   1.771   0.000   2.638
 63        0.861   1.692   0.000   2.552
 64        0.868   1.773   0.000   2.641
 65        0.862   1.686   0.000   2.548
 66        0.866   1.771   0.000   2.637
 67        0.861   1.690   0.000   2.551
 68        0.868   1.766   0.000   2.633
 69        0.860   1.692   0.000   2.552
 70        0.869   1.769   0.000   2.638
 71        0.861   1.690   0.000   2.550
 72        0.868   1.765   0.000   2.632
 73        0.861   1.693   0.000   2.554
 74        0.867   1.767   0.000   2.634
 75        0.861   1.692   0.000   2.553
 76        0.867   1.766   0.000   2.633
 77        0.861   1.695   0.000   2.556
 78        0.869   1.770   0.000   2.639
 79        0.861   1.683   0.000   2.544
 80        0.866   1.772   0.000   2.638
 81        0.861   1.682   0.000   2.543
 82        0.866   1.771   0.000   2.637
 83        0.860   1.688   0.000   2.548
 84        0.868   1.773   0.000   2.641
 85        0.841   1.808   0.000   2.649
 86        1.567   3.577   0.000   5.144
 87        1.566   3.606   0.000   5.172
 88        1.572   3.602   0.000   5.174
 89        1.569   3.569   0.000   5.137
 90        1.567   3.598   0.000   5.164
 91        1.573   3.594   0.000   5.167
 92        1.574   3.599   0.000   5.173
 93        1.567   3.577   0.000   5.144
 94        1.567   3.603   0.000   5.170
 95        1.571   3.594   0.000   5.165
 96        1.567   3.568   0.000   5.135
 97        1.566   3.599   0.000   5.165
 98        1.567   3.580   0.000   5.146
 99        1.567   3.603   0.000   5.170
100        1.574   3.601   0.000   5.174
101        1.567   3.570   0.000   5.137
102        1.566   3.598   0.000   5.164
103        1.571   3.594   0.000   5.166
104        1.572   3.602   0.000   5.173
105        1.567   3.575   0.000   5.142
106        1.566   3.607   0.000   5.173
107        1.573   3.593   0.000   5.165
108        1.568   3.567   0.000   5.135
109        1.567   3.597   0.000   5.164
110        1.561   3.620   0.000   5.181
111        1.558   3.626   0.000   5.185
112        1.615   3.329   0.000   4.944
------------------------------------------------
tot      109.133 197.292   6.246 312.670
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.000   0.001
  2        0.000   0.000   0.000   0.001
  3        0.000  -0.000   0.000   0.000
  4        0.000  -0.000   0.000   0.000
  5        0.013   0.011   1.640   1.664
  6        0.001   0.002   0.215   0.218
  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        0.007   0.000   0.000   0.007
 32        0.000  -0.000   0.000   0.000
 33       -0.000  -0.000   0.000  -0.000
 34        0.000  -0.000   0.000  -0.000
 35       -0.000  -0.000   0.000  -0.000
 36       -0.000  -0.000   0.000  -0.000
 37        0.000  -0.000   0.000  -0.000
 38       -0.000  -0.000   0.000  -0.000
 39       -0.000   0.000   0.000   0.000
 40       -0.000  -0.000   0.000  -0.000
 41        0.000   0.000   0.000   0.000
 42        0.000   0.000   0.000   0.000
 43        0.000   0.001   0.000   0.001
 44       -0.000   0.000   0.000   0.000
 45        0.000   0.000   0.000   0.000
 46        0.000   0.001   0.000   0.001
 47        0.000  -0.000   0.000   0.000
 48        0.000  -0.000   0.000  -0.000
 49       -0.000  -0.000   0.000  -0.000
 50        0.000   0.000   0.000   0.000
 51        0.000   0.001   0.000   0.001
 52        0.000   0.000   0.000   0.000
 53        0.000  -0.000   0.000  -0.000
 54       -0.000   0.000   0.000   0.000
 55       -0.000   0.000   0.000   0.000
 56       -0.000  -0.000   0.000  -0.000
 57       -0.000  -0.000   0.000  -0.000
 58        0.000   0.000   0.000   0.000
 59       -0.000  -0.000   0.000  -0.000
 60        0.000   0.000   0.000   0.000
 61        0.002   0.006   0.000   0.008
 62       -0.000  -0.001   0.000  -0.002
 63       -0.000  -0.000   0.000  -0.000
 64       -0.000  -0.000   0.000  -0.000
 65        0.002   0.005   0.000   0.006
 66       -0.000  -0.001   0.000  -0.001
 67        0.000   0.002   0.000   0.002
 68       -0.000  -0.000   0.000  -0.000
 69        0.000   0.000   0.000   0.000
 70       -0.000  -0.000   0.000  -0.000
 71        0.000   0.002   0.000   0.002
 72       -0.000  -0.000   0.000  -0.000
 73        0.000   0.002   0.000   0.003
 74       -0.000  -0.000   0.000  -0.001
 75        0.000   0.002   0.000   0.002
 76       -0.000  -0.001   0.000  -0.001
 77        0.000   0.000   0.000   0.000
 78       -0.000  -0.000   0.000  -0.000
 79        0.001   0.006   0.000   0.007
 80       -0.000  -0.001   0.000  -0.002
 81        0.001   0.005   0.000   0.007
 82       -0.000  -0.001   0.000  -0.001
 83        0.000   0.000   0.000   0.000
 84       -0.000  -0.000   0.000  -0.000
 85       -0.000  -0.000   0.000  -0.000
 86       -0.000  -0.013   0.000  -0.013
 87        0.000  -0.000   0.000  -0.000
 88       -0.000  -0.001   0.000  -0.001
 89       -0.000  -0.003   0.000  -0.003
 90        0.000  -0.000   0.000  -0.000
 91        0.000   0.002   0.000   0.002
 92        0.000   0.003   0.000   0.003
 93       -0.000  -0.003   0.000  -0.003
 94        0.000  -0.000   0.000  -0.000
 95        0.000   0.006   0.000   0.006
 96        0.000  -0.014   0.000  -0.014
 97        0.000  -0.001   0.000  -0.001
 98       -0.000  -0.003   0.000  -0.003
 99        0.000  -0.000   0.000  -0.000
100        0.000   0.002   0.000   0.002
101       -0.000  -0.016   0.000  -0.016
102       -0.000  -0.001   0.000  -0.001
103        0.000   0.003   0.000   0.003
104        0.000   0.001   0.000   0.001
105        0.000  -0.013   0.000  -0.013
106        0.000  -0.000   0.000  -0.000
107        0.000   0.003   0.000   0.003
108       -0.000  -0.003   0.000  -0.003
109        0.000  -0.000   0.000  -0.000
110       -0.000   0.001   0.000   0.001
111        0.000  -0.001   0.000  -0.001
112       -0.000  -0.026   0.000  -0.027
------------------------------------------------
tot        0.027  -0.037   1.855   1.845
 
    FORLOC:  cpu time    0.0714: real time    0.0714
    FORNL :  cpu time   13.1330: real time   13.1758
    STRESS:  cpu time   19.2447: real time   19.3320
    FORCOR:  cpu time    0.4607: real time    0.4612
    OFIELD:  cpu time    0.0013: real time    0.0014

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

         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)   -6.01585

 E6    (eV) :    -4.1572
 E8    (eV) :    -1.8586
 % E8        : 30.90
    FORVDW:  cpu time    0.5419: real time    0.5424

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   269.28778   269.28778   269.28778
  Ewald    1876.64690   685.78681 14442.81243  1025.73194   170.79927    52.38287
  Hartree  9044.55981  7808.85992 20712.30217   957.71898   127.68575    47.58930
  E(xc)   -1805.22413 -1805.11014 -1805.38239     0.04979     0.19251     0.00549
  Local  -16013.84286-13591.09481-40355.90179 -1980.84138  -295.34712   -99.60223
  n-local  -954.81592  -956.49904  -949.63422     0.03166    -0.63376    -0.01129
  augment   309.42667   317.40828   318.12865    -0.65479     0.14346    -0.14845
  Kinetic  7273.74371  7274.85331  7368.30193    -1.63762    -2.95171    -0.17810
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.26852    -3.35083    -4.22022    -0.11625     0.00552    -0.00431
  -------------------------------------------------------------------------------------
  Total      -3.48658     0.14126    -4.30568     0.28233    -0.10608     0.03329
  in kB      -1.79790     0.07284    -2.22028     0.14558    -0.05470     0.01717
  external pressure =       -1.32 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3107.02
      direct lattice vectors                 reciprocal lattice vectors
    14.081100000  0.000000000  0.000000000     0.071017179 -0.039450738  0.000073945
     7.007094908 12.613810103  0.000000000     0.000000000  0.079278187 -0.000162046
     0.001648667  0.035755780 17.492863380     0.000000000  0.000000000  0.057166170

  length of vectors
    14.081100000 14.429400000 17.492900000     0.081239189  0.079278353  0.057166170


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.114E+03 -.845E+02 0.568E+01   0.112E+03 0.840E+02 -.590E+01   0.273E+01 0.683E+00 0.250E+00
   0.113E+03 -.842E+02 0.566E+01   -.111E+03 0.837E+02 -.587E+01   -.278E+01 0.668E+00 0.238E+00
   0.107E+03 0.863E+02 -.449E+01   -.105E+03 -.856E+02 0.457E+01   -.276E+01 -.100E+01 -.856E-01
   -.107E+03 0.891E+02 -.434E+01   0.105E+03 -.883E+02 0.444E+01   0.276E+01 -.986E+00 -.996E-01
   0.173E+01 0.768E+03 0.351E+02   -.166E+01 -.761E+03 -.349E+02   -.790E-01 -.769E+01 -.271E+00
   0.514E+02 -.414E+03 -.244E+02   -.514E+02 0.411E+03 0.245E+02   0.229E-01 0.285E+01 -.154E+00
   0.382E+02 0.825E+02 -.115E+02   -.421E+02 -.859E+02 0.142E+02   0.391E+01 0.344E+01 -.274E+01
   -.896E+02 -.447E+01 -.137E+02   0.946E+02 0.283E+01 0.163E+02   -.499E+01 0.165E+01 -.261E+01
   0.463E+02 -.790E+02 -.144E+02   -.473E+02 0.843E+02 0.169E+02   0.105E+01 -.527E+01 -.245E+01
   -.315E+02 -.827E+02 -.212E+01   0.353E+02 0.862E+02 0.497E+01   -.378E+01 -.356E+01 -.285E+01
   0.884E+02 0.220E+01 -.866E+01   -.934E+02 -.509E+00 0.113E+02   0.498E+01 -.170E+01 -.262E+01
   -.492E+02 0.808E+02 -.772E+01   0.504E+02 -.860E+02 0.103E+02   -.110E+01 0.518E+01 -.263E+01
   0.480E+02 0.800E+02 0.607E+01   -.492E+02 -.853E+02 -.851E+01   0.110E+01 0.527E+01 0.244E+01
   0.370E+02 -.789E+02 -.383E+01   -.409E+02 0.824E+02 0.107E+01   0.386E+01 -.351E+01 0.277E+01
   -.894E+02 0.355E+01 0.105E+02   0.944E+02 -.185E+01 -.132E+02   -.495E+01 -.171E+01 0.266E+01
   -.471E+02 -.792E+02 0.128E+02   0.482E+02 0.844E+02 -.153E+02   -.115E+01 -.521E+01 0.252E+01
   -.377E+02 0.843E+02 0.118E+02   0.415E+02 -.879E+02 -.145E+02   -.377E+01 0.361E+01 0.271E+01
   0.888E+02 -.463E+01 0.146E+02   -.937E+02 0.289E+01 -.172E+02   0.496E+01 0.175E+01 0.259E+01
   -.321E+02 -.812E+02 0.146E+01   0.360E+02 0.847E+02 -.427E+01   -.387E+01 -.347E+01 0.282E+01
   0.881E+02 0.247E+01 0.901E+01   -.931E+02 -.833E+00 -.117E+02   0.498E+01 -.164E+01 0.264E+01
   -.484E+02 0.813E+02 0.599E+01   0.495E+02 -.866E+02 -.848E+01   -.106E+01 0.525E+01 0.250E+01
   0.373E+02 0.837E+02 0.119E+02   -.411E+02 -.873E+02 -.146E+02   0.379E+01 0.355E+01 0.277E+01
   -.897E+02 -.438E+01 0.134E+02   0.947E+02 0.267E+01 -.160E+02   -.499E+01 0.171E+01 0.257E+01
   0.473E+02 -.787E+02 0.152E+02   -.484E+02 0.839E+02 -.178E+02   0.110E+01 -.519E+01 0.258E+01
   -.458E+02 -.796E+02 -.113E+02   0.469E+02 0.849E+02 0.137E+02   -.107E+01 -.529E+01 -.239E+01
   -.388E+02 0.830E+02 -.114E+02   0.427E+02 -.865E+02 0.141E+02   -.390E+01 0.349E+01 -.268E+01
   0.884E+02 -.474E+01 -.150E+02   -.934E+02 0.303E+01 0.176E+02   0.495E+01 0.171E+01 -.263E+01
   0.490E+02 0.796E+02 -.797E+01   -.502E+02 -.848E+02 0.105E+02   0.116E+01 0.519E+01 -.257E+01
   0.353E+02 -.812E+02 0.221E+01   -.391E+02 0.848E+02 0.582E+00   0.375E+01 -.362E+01 -.280E+01
   -.895E+02 0.329E+01 -.101E+02   0.945E+02 -.155E+01 0.128E+02   -.496E+01 -.174E+01 -.263E+01
   -.285E+00 -.322E+02 -.114E+03   0.277E+00 0.333E+02 0.122E+03   0.808E-02 -.114E+01 -.805E+01
   0.594E+00 0.327E+02 0.115E+03   -.586E+00 -.330E+02 -.123E+03   -.845E-02 0.300E+00 0.815E+01
   0.223E+02 -.548E+02 0.122E+01   -.278E+02 0.535E+02 -.149E+01   0.549E+01 0.127E+01 0.272E+00
   -.570E+02 0.416E+00 0.211E+02   0.599E+02 -.435E+01 -.236E+02   -.289E+01 0.394E+01 0.250E+01
   -.269E+02 -.368E+02 -.446E+02   0.285E+02 0.372E+02 0.499E+02   -.156E+01 -.351E+00 -.525E+01
   -.942E+01 -.676E+02 0.227E+02   0.104E+02 0.724E+02 -.252E+02   -.907E+00 -.482E+01 0.250E+01
   0.758E+02 0.185E+03 -.135E+02   -.770E+02 -.187E+03 0.141E+02   0.115E+01 0.129E+01 -.534E+00
   -.199E+03 -.205E+02 -.173E+02   0.200E+03 0.201E+02 0.178E+02   -.157E+01 0.377E+00 -.538E+00
   0.107E+03 -.164E+03 -.267E+02   -.108E+03 0.165E+03 0.273E+02   0.601E+00 -.183E+01 -.508E+00
   -.594E+02 -.180E+03 0.162E+02   0.608E+02 0.181E+03 -.154E+02   -.132E+01 -.144E+01 -.812E+00
   0.192E+03 0.135E+02 0.251E+01   -.194E+03 -.131E+02 -.180E+01   0.162E+01 -.449E+00 -.696E+00
   -.119E+03 0.178E+03 0.961E+01   0.120E+03 -.180E+03 -.885E+01   -.546E+00 0.185E+01 -.758E+00
   0.116E+03 0.175E+03 -.101E+02   -.116E+03 -.177E+03 0.945E+01   0.559E+00 0.187E+01 0.661E+00
   0.681E+02 -.168E+03 -.335E+02   -.694E+02 0.170E+03 0.327E+02   0.129E+01 -.141E+01 0.742E+00
   -.199E+03 0.165E+02 0.205E+01   0.200E+03 -.160E+02 -.274E+01   -.159E+01 -.450E+00 0.688E+00
   -.109E+03 -.167E+03 0.175E+02   0.110E+03 0.169E+03 -.180E+02   -.657E+00 -.182E+01 0.503E+00
   -.761E+02 0.191E+03 0.157E+02   0.772E+02 -.193E+03 -.162E+02   -.112E+01 0.134E+01 0.489E+00
   0.193E+03 -.225E+02 0.200E+02   -.195E+03 0.221E+02 -.206E+02   0.159E+01 0.389E+00 0.533E+00
   -.613E+02 -.177E+03 -.176E+02   0.626E+02 0.178E+03 0.168E+02   -.129E+01 -.140E+01 0.754E+00
   0.191E+03 0.142E+02 -.159E+01   -.193E+03 -.138E+02 0.897E+00   0.161E+01 -.428E+00 0.687E+00
   -.117E+03 0.180E+03 -.138E+02   0.118E+03 -.182E+03 0.131E+02   -.536E+00 0.188E+01 0.698E+00
   0.742E+02 0.188E+03 0.132E+02   -.753E+02 -.189E+03 -.138E+02   0.112E+01 0.132E+01 0.510E+00
   -.199E+03 -.214E+02 0.169E+02   0.200E+03 0.210E+02 -.174E+02   -.159E+01 0.376E+00 0.525E+00
   0.109E+03 -.164E+03 0.266E+02   -.110E+03 0.166E+03 -.271E+02   0.630E+00 -.181E+01 0.525E+00
   -.106E+03 -.168E+03 -.152E+02   0.107E+03 0.170E+03 0.157E+02   -.615E+00 -.184E+01 -.490E+00
   -.786E+02 0.189E+03 -.163E+02   0.797E+02 -.190E+03 0.168E+02   -.114E+01 0.131E+01 -.503E+00
   0.192E+03 -.217E+02 -.207E+02   -.193E+03 0.213E+02 0.212E+02   0.156E+01 0.392E+00 -.549E+00
   0.119E+03 0.174E+03 0.578E+01   -.119E+03 -.176E+03 -.505E+01   0.560E+00 0.184E+01 -.724E+00
   0.650E+02 -.174E+03 0.294E+02   -.663E+02 0.176E+03 -.287E+02   0.131E+01 -.145E+01 -.776E+00
   -.199E+03 0.157E+02 -.986E+00   0.200E+03 -.153E+02 0.169E+01   -.161E+01 -.471E+00 -.696E+00
   -.163E+03 0.611E+02 0.138E+03   0.166E+03 -.628E+02 -.143E+03   -.299E+01 0.160E+01 0.505E+01
   -.599E+02 0.266E+02 0.270E+02   0.603E+02 -.269E+02 -.277E+02   -.451E+00 0.290E+00 0.740E+00
   -.286E+01 -.164E+03 0.972E+02   0.285E+01 0.167E+03 -.102E+03   0.187E-02 -.320E+01 0.450E+01
   -.353E+01 -.650E+02 0.120E+02   0.353E+01 0.653E+02 -.122E+02   -.736E-03 -.231E+00 0.225E+00
   0.160E+03 0.637E+02 0.136E+03   -.163E+03 -.653E+02 -.141E+03   0.301E+01 0.165E+01 0.502E+01
   0.572E+02 0.301E+02 0.214E+02   -.576E+02 -.303E+02 -.221E+02   0.451E+00 0.292E+00 0.760E+00
   0.189E+03 -.427E+02 0.148E+03   -.192E+03 0.438E+02 -.152E+03   0.264E+01 -.106E+01 0.478E+01
   0.760E+02 -.165E+02 0.492E+02   -.762E+02 0.168E+02 -.496E+02   0.237E+00 -.228E+00 0.376E+00
   -.391E+01 0.169E+03 0.110E+03   0.393E+01 -.172E+03 -.114E+03   -.227E-01 0.314E+01 0.405E+01
   -.389E+01 0.606E+02 0.297E+02   0.389E+01 -.606E+02 -.297E+02   0.140E-03 0.701E-01 -.627E-01
   -.180E+03 -.330E+02 0.156E+03   0.183E+03 0.341E+02 -.160E+03   -.268E+01 -.114E+01 0.473E+01
   -.724E+02 -.942E+01 0.581E+02   0.726E+02 0.965E+01 -.585E+02   -.239E+00 -.232E+00 0.372E+00
   0.174E+03 -.336E+02 -.157E+03   -.177E+03 0.348E+02 0.162E+03   0.292E+01 -.119E+01 -.492E+01
   0.700E+02 -.129E+02 -.540E+02   -.703E+02 0.132E+02 0.544E+02   0.268E+00 -.255E+00 -.502E+00
   -.166E+03 -.229E+02 -.163E+03   0.169E+03 0.242E+02 0.168E+03   -.291E+01 -.126E+01 -.486E+01
   -.669E+02 -.385E+01 -.627E+02   0.672E+02 0.410E+01 0.631E+02   -.272E+00 -.258E+00 -.473E+00
   -.424E+01 0.162E+03 -.107E+03   0.427E+01 -.165E+03 0.112E+03   -.259E-01 0.304E+01 -.419E+01
   -.438E+01 0.603E+02 -.280E+02   0.438E+01 -.604E+02 0.280E+02   0.143E-02 0.906E-01 0.282E-01
   -.176E+03 0.711E+02 -.130E+03   0.179E+03 -.725E+02 0.136E+03   -.279E+01 0.136E+01 -.525E+01
   -.646E+02 0.306E+02 -.249E+02   0.651E+02 -.309E+02 0.256E+02   -.498E+00 0.310E+00 -.764E+00
   0.174E+03 0.737E+02 -.128E+03   -.177E+03 -.752E+02 0.133E+03   0.274E+01 0.139E+01 -.521E+01
   0.626E+02 0.333E+02 -.201E+02   -.630E+02 -.336E+02 0.208E+02   0.486E+00 0.299E+00 -.763E+00
   -.185E+01 -.175E+03 -.986E+02   0.184E+01 0.179E+03 0.103E+03   0.512E-02 -.355E+01 -.429E+01
   -.273E+01 -.680E+02 -.129E+02   0.273E+01 0.683E+02 0.131E+02   0.499E-03 -.291E+00 -.262E+00
   -.703E+02 -.158E+03 0.623E+00   0.697E+02 0.158E+03 -.687E+00   0.680E+00 0.146E+00 0.646E-01
   -.136E+03 0.376E+03 0.191E+03   0.116E+03 -.405E+03 -.185E+03   0.202E+02 0.294E+02 -.634E+01
   -.355E+03 -.190E+03 0.142E+02   0.394E+03 0.185E+03 -.521E+01   -.389E+02 0.525E+01 -.902E+01
   0.353E+03 -.278E+03 0.411E+02   -.369E+03 0.317E+03 -.306E+02   0.154E+02 -.397E+02 -.105E+02
   0.197E+03 -.309E+03 0.225E+03   -.178E+03 0.341E+03 -.220E+03   -.196E+02 -.315E+02 -.486E+01
   0.354E+03 0.193E+03 0.306E+02   -.393E+03 -.187E+03 -.213E+02   0.397E+02 -.566E+01 -.938E+01
   -.397E+03 0.299E+03 0.359E+02   0.415E+03 -.338E+03 -.226E+02   -.176E+02 0.386E+02 -.134E+02
   0.375E+03 0.296E+03 -.502E+02   -.393E+03 -.335E+03 0.388E+02   0.173E+02 0.398E+02 0.114E+02
   -.152E+03 -.253E+03 -.252E+03   0.132E+03 0.283E+03 0.247E+03   0.197E+02 -.298E+02 0.515E+01
   -.354E+03 0.189E+03 -.234E+02   0.393E+03 -.183E+03 0.140E+02   -.395E+02 -.588E+01 0.939E+01
   -.394E+03 -.269E+03 -.197E+02   0.411E+03 0.308E+03 0.698E+01   -.169E+02 -.387E+02 0.127E+02
   0.149E+03 0.416E+03 -.170E+03   -.130E+03 -.446E+03 0.164E+03   -.191E+02 0.305E+02 0.625E+01
   0.359E+03 -.197E+03 -.205E+02   -.398E+03 0.191E+03 0.117E+02   0.390E+02 0.628E+01 0.880E+01
   0.185E+03 -.266E+03 -.246E+03   -.165E+03 0.296E+03 0.241E+03   -.197E+02 -.295E+02 0.493E+01
   0.345E+03 0.186E+03 -.248E+02   -.384E+03 -.181E+03 0.155E+02   0.396E+02 -.530E+01 0.937E+01
   -.368E+03 0.311E+03 -.554E+02   0.385E+03 -.350E+03 0.442E+02   -.170E+02 0.398E+02 0.112E+02
   -.152E+03 0.409E+03 -.174E+03   0.133E+03 -.439E+03 0.167E+03   0.192E+02 0.299E+02 0.651E+01
   -.364E+03 -.198E+03 -.225E+02   0.403E+03 0.192E+03 0.136E+02   -.391E+02 0.606E+01 0.884E+01
   0.392E+03 -.265E+03 -.149E+02   -.408E+03 0.304E+03 0.177E+01   0.166E+02 -.386E+02 0.131E+02
   -.358E+03 -.279E+03 0.456E+02   0.374E+03 0.319E+03 -.352E+02   -.157E+02 -.396E+02 -.104E+02
   0.131E+03 0.378E+03 0.191E+03   -.111E+03 -.408E+03 -.185E+03   -.203E+02 0.296E+02 -.609E+01
   0.347E+03 -.190E+03 0.116E+02   -.386E+03 0.185E+03 -.236E+01   0.388E+02 0.544E+01 -.922E+01
   0.402E+03 0.287E+03 0.314E+02   -.419E+03 -.326E+03 -.182E+02   0.174E+02 0.389E+02 -.131E+02
   -.156E+03 -.292E+03 0.242E+03   0.135E+03 0.323E+03 -.237E+03   0.202E+02 -.314E+02 -.450E+01
   -.362E+03 0.195E+03 0.307E+02   0.402E+03 -.188E+03 -.215E+02   -.396E+02 -.635E+01 -.922E+01
   -.240E+01 -.255E+03 -.113E+02   0.252E+01 0.258E+03 -.183E+02   -.131E+00 -.352E+01 0.295E+02
   0.483E+01 0.255E+03 -.289E+01   -.489E+01 -.253E+03 0.340E+02   0.573E-01 -.168E+01 -.311E+02
   0.726E+02 -.827E+03 0.284E+01   -.740E+02 0.855E+03 -.343E+01   0.136E+01 -.279E+02 0.593E+00
 -----------------------------------------------------------------------------------------------
   -.192E+01 0.417E+02 0.288E+00   -.298E-12 0.114E-11 0.187E-12   0.192E+01 -.417E+02 -.284E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     15.75302      9.46709     13.09902        -0.000207      0.000357      0.000165
     12.36345      9.46296     13.09725        -0.000540      0.001007      0.000329
      5.37229      3.18551      4.39129         0.000005     -0.000331     -0.000467
      8.64745      3.21188      4.38957        -0.000677     -0.000189      0.000257
     14.05315      6.48222     13.13322        -0.012785      0.000450     -0.003208
      6.98604      6.44683      4.39503        -0.008110      0.002123      0.001916
     15.93806      4.79301      9.89290         0.002559     -0.003808      0.001917
     16.19964     11.96323      9.80980        -0.000399     -0.000018      0.000746
     10.03573      8.53595      9.73878        -0.000790      0.002251     -0.001418
      5.08082      7.80871      1.14955         0.000078     -0.001300     -0.001179
      4.88554      0.68127      1.04640         0.000012     -0.001019      0.000569
     11.03667      4.10922      1.06281        -0.004721      0.000395     -0.002137
      2.99077      4.05209      7.78011         0.003042     -0.001247      0.000767
      8.89589      7.82300      7.61836         0.000429      0.001241     -0.002036
      9.17839      0.69363      7.67808         0.000831     -0.000498     -0.000099
     18.10668      8.51331     16.46413        -0.000544     -0.001671     -0.000762
     12.11390      4.78035     16.37925        -0.002269     -0.000028     -0.001623
     11.90137     11.94863     16.43270        -0.000041     -0.000805     -0.000255
      5.13216      7.77360      7.61533        -0.000208     -0.002651     -0.001014
      4.89092      0.66669      7.68640         0.000248     -0.000941     -0.000922
     11.02034      4.09092      7.73958        -0.003158      0.001051      0.002098
     15.97893      4.77941     16.34930         0.001562     -0.002867      0.000301
     16.19218     11.96515     16.43925         0.000491     -0.000237     -0.000940
     10.01585      8.53193     16.44832        -0.000437      0.003010      0.001462
     18.08381      8.51406      9.73178         0.001758     -0.000591      0.000094
     12.16679      4.80445      9.85419        -0.002999     -0.000830      0.001775
     11.90962     11.93798      9.81903         0.000118     -0.000216     -0.000386
      2.95787      4.07654      1.03169         0.002466     -0.001042     -0.001210
      8.94365      7.85936      1.13687        -0.000629      0.000843     -0.000204
      9.17304      0.69898      1.05227         0.000787     -0.000142      0.000138
     14.05708      8.51137     14.42003        -0.000125      0.000354      0.000604
      7.00261      4.28494      3.13593         0.000082      0.000300      0.000129
      9.04980      8.93827      4.48870         0.016548      0.018123      0.001825
     10.69349      8.39688      4.04153         0.010780      0.001588     -0.000100
     10.42697      9.25383      5.58927         0.021301      0.002944      0.000968
     10.29748     10.14299      4.04161         0.029460      0.005596      0.002396
     16.65981      5.43668      9.39187         0.002275     -0.002351     -0.000626
     15.26448     12.26127      9.33690         0.000365      0.001036     -0.001411
     10.23872      7.56223      9.29492        -0.000973      0.000606     -0.001651
      4.38644      7.14466      0.63599         0.000784     -0.001399      0.001118
      5.81874      0.37512      0.57475        -0.000610     -0.000098     -0.000614
     10.82280      5.06728      0.59048        -0.003193      0.000232      0.000153
      3.20379      5.02597      8.21917         0.001939     -0.003013      0.000203
      9.60805      7.16764      8.11873        -0.001025     -0.000255     -0.001879
      8.25010      0.38577      8.15818        -0.000192     -0.001219      0.000924
     17.88573      7.54971     16.92154         0.002055     -0.001123     -0.000231
     11.41748      5.45538     16.87512        -0.003909      0.001077     -0.000551
     12.83192     12.26490     16.90270         0.000645      0.000024      0.002518
      4.41919      7.12634      8.12511         0.001374     -0.001566     -0.000370
      5.82501      0.37074      8.16280        -0.000923     -0.001175      0.000036
     10.81438      5.06187      8.18835        -0.002787     -0.001403      0.002141
     16.67889      5.44295     16.85545         0.002031     -0.000721     -0.000616
     15.25771     12.27443     16.90618        -0.000043      0.000420      0.002561
     10.22748      7.57151     16.91648        -0.001737      0.000741      0.001343
     17.87608      7.53626      9.29907         0.001244     -0.001950     -0.000237
     11.44632      5.45727      9.36297        -0.003029      0.001532      0.000035
     12.83899     12.24689      9.34179         0.000751      0.000158     -0.000962
      3.18114      5.03737      0.56934         0.001346     -0.003224      0.000968
      9.63405      7.18388      0.63280        -0.002145      0.001265      0.001253
      8.24375      0.38525      0.57797         0.000344     -0.001151     -0.001571
     16.27841      7.16926     11.18557        -0.000593     -0.001035     -0.000326
     16.95277      6.69475      9.94229         0.000106     -0.000180      0.002191
     14.06133     11.05984     11.18778        -0.000337      0.001069      0.000516
     14.05524     11.88162      9.93788        -0.000734     -0.000272      0.001133
     11.83907      7.17231     11.17449        -0.002062      0.001180     -0.000392
     11.16080      6.71067      9.92749        -0.000266      0.000832      0.000261
      4.71605      5.47259      2.50183        -0.001391      0.000900      0.000408
      4.07981      5.90248      1.21358        -0.001205     -0.000794     -0.001833
      7.02344      1.60893      2.40694         0.000025      0.000046     -0.000196
      7.02885      0.76401      1.16728         0.000954      0.000122     -0.000740
      9.27629      5.52045      2.50714        -0.002740      0.001879      0.000315
      9.92625      5.94439      1.22259        -0.000740      0.001571     -0.001284
      4.78476      5.39697      6.31677        -0.000351     -0.002170     -0.000510
      4.12721      5.86721      7.57756         0.001357     -0.001204      0.001330
      9.22246      5.44848      6.29976        -0.002148      0.000285      0.000817
      9.89151      5.91282      7.55799        -0.002079      0.001900      0.001379
      7.02659      1.57914      6.31327         0.000443     -0.002309     -0.000675
      7.03407      0.75212      7.56346         0.000900     -0.000890     -0.000248
     16.35112      7.12049     14.99892        -0.001515     -0.003840     -0.003111
     16.98800      6.68372     16.27473        -0.000941     -0.002391     -0.003339
     11.76010      7.11025     14.99794        -0.002052      0.001014      0.000346
     11.11958      6.69185     16.27974        -0.000852      0.001013     -0.001809
     14.05145     11.02670     15.08853         0.000540     -0.000909      0.000873
     14.04724     11.88387     16.31433         0.000529     -0.001588     -0.001190
     10.11544      9.18386      4.54027         0.017013      0.006395      0.001153
     15.39699      6.36660     11.71683         0.000851     -0.001202     -0.008429
     15.19370     10.72580     11.67153        -0.000385      0.000216      0.002145
     11.55535      8.30221     11.64349        -0.006617      0.000630     -0.002378
      5.58829      6.30515      2.98772        -0.003971      0.002816      0.004600
      5.88713      1.94438      2.88146         0.000039     -0.001354     -0.000748
      9.61025      4.41967      3.01282        -0.003906      0.000698      0.002911
      4.46002      4.28400      5.83984         0.001391     -0.000284     -0.000350
      8.34517      6.25919      5.78800        -0.005762     -0.001012     -0.000636
      8.15470      1.92446      5.83119         0.000069     -0.003953     -0.002711
     16.66829      8.23003     14.49792        -0.001426     -0.003852     -0.003241
     12.64179      6.28518     14.48831        -0.004405      0.003728      0.003270
     12.91908     10.66425     14.61762        -0.001742     -0.001596      0.003486
      5.66092      6.20749      5.80410        -0.000618     -0.000553     -0.005369
      5.89285      1.90721      5.83269         0.000197     -0.003991     -0.002422
      9.54058      4.33148      5.82825        -0.007901     -0.003012      0.001765
     15.46291      6.30649     14.48376         0.005307     -0.005126      0.004736
     15.18591     10.67073     14.61789        -0.000380     -0.004312      0.001440
     11.45100      8.21812     14.48904        -0.007865     -0.000500      0.001376
     16.56807      8.29988     11.65056        -0.000823     -0.001210     -0.003986
     12.71832      6.36421     11.70331        -0.008272      0.000826     -0.002638
     12.93263     10.72063     11.67609        -0.000786      0.003503      0.000912
      4.38683      4.36834      3.00362        -0.000247      0.001014      0.001384
      8.38882      6.34429      2.98232        -0.006254     -0.000976      0.000573
      8.15542      1.96420      2.87786         0.000087      0.002089      0.000028
     14.05823      8.38404     13.44857        -0.002900      0.006011      0.000862
      7.00155      4.32257      4.11059        -0.001992      0.004253      0.001077
      6.93297      8.04461      4.36882         0.007946     -0.001120      0.004240
 -----------------------------------------------------------------------------------
    total drift:                               -0.003244      0.009845      0.004634


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -790.03858427 eV

  energy  without entropy=     -790.03681913  energy(sigma->0) =     -790.03770170
 


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


    POTLOK:  cpu time    0.4683: real time    0.4724


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


 stress matrix after NEB project (eV)
     -3.48658      0.28233      0.03329
      0.28233      0.14126     -0.10608
      0.03329     -0.10608     -4.30568
  FORCES: max atom, RMS     0.030083    0.006041
  FORCE total and by dimension    0.063935    0.029460
  Stress total and by dimension    5.558704    4.305679
 writing wavefunctions
     LOOP+:  cpu time  869.8030: real time  871.8594
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.133   0.159   0.070   0.362
  2        0.133   0.160   0.070   0.364
  3        0.137   0.163   0.072   0.372
  4        0.137   0.164   0.072   0.373
  5        2.225   6.229   2.945  11.399
  6        2.301   6.367   3.016  11.684
  7        0.643   0.047   0.000   0.690
  8        0.643   0.047   0.000   0.690
  9        0.641   0.047   0.000   0.689
 10        0.640   0.047   0.000   0.687
 11        0.642   0.047   0.000   0.689
 12        0.640   0.047   0.000   0.688
 13        0.641   0.047   0.000   0.688
 14        0.640   0.047   0.000   0.687
 15        0.642   0.047   0.000   0.689
 16        0.641   0.047   0.000   0.688
 17        0.643   0.047   0.000   0.689
 18        0.643   0.047   0.000   0.690
 19        0.640   0.047   0.000   0.687
 20        0.642   0.047   0.000   0.689
 21        0.641   0.047   0.000   0.688
 22        0.643   0.047   0.000   0.689
 23        0.643   0.047   0.000   0.690
 24        0.641   0.047   0.000   0.689
 25        0.641   0.047   0.000   0.688
 26        0.643   0.047   0.000   0.689
 27        0.643   0.047   0.000   0.690
 28        0.640   0.047   0.000   0.688
 29        0.640   0.047   0.000   0.687
 30        0.642   0.047   0.000   0.689
 31        0.610   0.120   0.000   0.730
 32        0.623   0.123   0.000   0.745
 33        0.637   0.046   0.000   0.683
 34        0.641   0.043   0.000   0.684
 35        0.641   0.043   0.000   0.684
 36        0.641   0.043   0.000   0.684
 37        0.871   1.768   0.000   2.639
 38        0.872   1.770   0.000   2.641
 39        0.871   1.767   0.000   2.638
 40        0.872   1.768   0.000   2.640
 41        0.872   1.770   0.000   2.642
 42        0.872   1.768   0.000   2.640
 43        0.872   1.768   0.000   2.640
 44        0.871   1.768   0.000   2.639
 45        0.872   1.770   0.000   2.642
 46        0.872   1.768   0.000   2.639
 47        0.871   1.767   0.000   2.638
 48        0.872   1.770   0.000   2.641
 49        0.871   1.768   0.000   2.639
 50        0.872   1.770   0.000   2.642
 51        0.872   1.768   0.000   2.640
 52        0.871   1.768   0.000   2.639
 53        0.872   1.770   0.000   2.641
 54        0.871   1.767   0.000   2.638
 55        0.871   1.767   0.000   2.639
 56        0.871   1.768   0.000   2.639
 57        0.872   1.770   0.000   2.641
 58        0.872   1.769   0.000   2.640
 59        0.872   1.768   0.000   2.639
 60        0.872   1.770   0.000   2.642
 61        0.862   1.687   0.000   2.549
 62        0.866   1.771   0.000   2.638
 63        0.861   1.692   0.000   2.552
 64        0.868   1.773   0.000   2.641
 65        0.862   1.686   0.000   2.548
 66        0.866   1.771   0.000   2.637
 67        0.861   1.690   0.000   2.551
 68        0.868   1.766   0.000   2.633
 69        0.860   1.692   0.000   2.552
 70        0.869   1.769   0.000   2.638
 71        0.861   1.690   0.000   2.550
 72        0.868   1.765   0.000   2.632
 73        0.861   1.693   0.000   2.554
 74        0.867   1.767   0.000   2.634
 75        0.861   1.692   0.000   2.553
 76        0.867   1.766   0.000   2.633
 77        0.861   1.695   0.000   2.556
 78        0.869   1.770   0.000   2.639
 79        0.861   1.683   0.000   2.544
 80        0.866   1.772   0.000   2.638
 81        0.861   1.682   0.000   2.543
 82        0.866   1.771   0.000   2.637
 83        0.860   1.688   0.000   2.548
 84        0.868   1.773   0.000   2.641
 85        0.841   1.808   0.000   2.649
 86        1.567   3.577   0.000   5.144
 87        1.566   3.606   0.000   5.172
 88        1.572   3.602   0.000   5.174
 89        1.569   3.569   0.000   5.137
 90        1.567   3.598   0.000   5.164
 91        1.573   3.594   0.000   5.167
 92        1.574   3.599   0.000   5.173
 93        1.567   3.577   0.000   5.144
 94        1.567   3.603   0.000   5.170
 95        1.571   3.594   0.000   5.165
 96        1.567   3.568   0.000   5.135
 97        1.566   3.599   0.000   5.165
 98        1.567   3.580   0.000   5.146
 99        1.567   3.603   0.000   5.170
100        1.574   3.601   0.000   5.174
101        1.567   3.570   0.000   5.137
102        1.566   3.598   0.000   5.164
103        1.571   3.594   0.000   5.166
104        1.572   3.602   0.000   5.173
105        1.567   3.575   0.000   5.142
106        1.566   3.607   0.000   5.173
107        1.573   3.593   0.000   5.165
108        1.568   3.567   0.000   5.135
109        1.567   3.597   0.000   5.164
110        1.561   3.620   0.000   5.181
111        1.558   3.626   0.000   5.185
112        1.615   3.329   0.000   4.944
------------------------------------------------
tot      109.133 197.292   6.246 312.670
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.000   0.001
  2        0.000   0.000   0.000   0.001
  3        0.000  -0.000   0.000   0.000
  4        0.000  -0.000   0.000   0.000
  5        0.013   0.011   1.640   1.664
  6        0.001   0.002   0.215   0.218
  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        0.007   0.000   0.000   0.007
 32        0.000  -0.000   0.000   0.000
 33       -0.000  -0.000   0.000  -0.000
 34        0.000  -0.000   0.000  -0.000
 35       -0.000  -0.000   0.000  -0.000
 36       -0.000  -0.000   0.000  -0.000
 37        0.000  -0.000   0.000  -0.000
 38       -0.000  -0.000   0.000  -0.000
 39       -0.000   0.000   0.000   0.000
 40       -0.000  -0.000   0.000  -0.000
 41        0.000   0.000   0.000   0.000
 42        0.000   0.000   0.000   0.000
 43        0.000   0.001   0.000   0.001
 44       -0.000   0.000   0.000   0.000
 45        0.000   0.000   0.000   0.000
 46        0.000   0.001   0.000   0.001
 47        0.000  -0.000   0.000   0.000
 48        0.000  -0.000   0.000  -0.000
 49       -0.000  -0.000   0.000  -0.000
 50        0.000   0.000   0.000   0.000
 51        0.000   0.001   0.000   0.001
 52        0.000   0.000   0.000   0.000
 53        0.000  -0.000   0.000  -0.000
 54       -0.000   0.000   0.000   0.000
 55       -0.000   0.000   0.000   0.000
 56       -0.000  -0.000   0.000  -0.000
 57       -0.000  -0.000   0.000  -0.000
 58        0.000   0.000   0.000   0.000
 59       -0.000  -0.000   0.000  -0.000
 60        0.000   0.000   0.000   0.000
 61        0.002   0.006   0.000   0.008
 62       -0.000  -0.001   0.000  -0.002
 63       -0.000  -0.000   0.000  -0.000
 64       -0.000  -0.000   0.000  -0.000
 65        0.002   0.005   0.000   0.006
 66       -0.000  -0.001   0.000  -0.001
 67        0.000   0.002   0.000   0.002
 68       -0.000  -0.000   0.000  -0.000
 69        0.000   0.000   0.000   0.000
 70       -0.000  -0.000   0.000  -0.000
 71        0.000   0.002   0.000   0.002
 72       -0.000  -0.000   0.000  -0.000
 73        0.000   0.002   0.000   0.003
 74       -0.000  -0.000   0.000  -0.001
 75        0.000   0.002   0.000   0.002
 76       -0.000  -0.001   0.000  -0.001
 77        0.000   0.000   0.000   0.000
 78       -0.000  -0.000   0.000  -0.000
 79        0.001   0.006   0.000   0.007
 80       -0.000  -0.001   0.000  -0.002
 81        0.001   0.005   0.000   0.007
 82       -0.000  -0.001   0.000  -0.001
 83        0.000   0.000   0.000   0.000
 84       -0.000  -0.000   0.000  -0.000
 85       -0.000  -0.000   0.000  -0.000
 86       -0.000  -0.013   0.000  -0.013
 87        0.000  -0.000   0.000  -0.000
 88       -0.000  -0.001   0.000  -0.001
 89       -0.000  -0.003   0.000  -0.003
 90        0.000  -0.000   0.000  -0.000
 91        0.000   0.002   0.000   0.002
 92        0.000   0.003   0.000   0.003
 93       -0.000  -0.003   0.000  -0.003
 94        0.000  -0.000   0.000  -0.000
 95        0.000   0.006   0.000   0.006
 96        0.000  -0.014   0.000  -0.014
 97        0.000  -0.001   0.000  -0.001
 98       -0.000  -0.003   0.000  -0.003
 99        0.000  -0.000   0.000  -0.000
100        0.000   0.002   0.000   0.002
101       -0.000  -0.016   0.000  -0.016
102       -0.000  -0.001   0.000  -0.001
103        0.000   0.003   0.000   0.003
104        0.000   0.001   0.000   0.001
105        0.000  -0.013   0.000  -0.013
106        0.000  -0.000   0.000  -0.000
107        0.000   0.003   0.000   0.003
108       -0.000  -0.003   0.000  -0.003
109        0.000  -0.000   0.000  -0.000
110       -0.000   0.001   0.000   0.001
111        0.000  -0.001   0.000  -0.001
112       -0.000  -0.026   0.000  -0.027
------------------------------------------------
tot        0.027  -0.037   1.855   1.845
 

 total amount of memory used by VASP on root node   195055. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      32666. kBytes
   fftplans  :       9846. kBytes
   grid      :      29901. kBytes
   one-center:        311. kBytes
   wavefun   :      92331. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      953.532
                            User time (sec):      949.609
                          System time (sec):        3.923
                         Elapsed time (sec):      958.746
  
                   Maximum memory used (kb):      383788.
                   Average memory used (kb):           0.
  
                          Minor page faults:       512139
                          Major page faults:            8
                 Voluntary context switches:         7651
