 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.11.26  18:08:39
 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-  83 1.99 106 2.03  98 2.03 100 2.03  91 2.08   2 3.37
   2  0.507  0.748  0.749- 102 1.99 106 2.03  93 2.03  84 2.03  99 2.07   1 3.37
   3  0.256  0.253  0.251-  95 1.99  86 2.01  88 2.03 103 2.06 107 2.06   4 3.32
   4  0.491  0.254  0.251-  90 2.00 105 2.01  96 2.01 107 2.05  87 2.05   3 3.32
   5  0.744  0.511  0.751- 106 1.95  82 1.97 101 1.97  92 1.97  97 1.97
   6  0.245  0.505  0.254- 108 1.78  94 1.91  89 1.96  85 1.99 107 2.01 104 2.03
   7  0.942  0.380  0.566-  34 1.09
   8  0.680  0.947  0.561-  35 1.09
   9  0.377  0.673  0.557-  36 1.09
  10  0.052  0.621  0.067-  37 1.09
  11  0.320  0.056  0.060-  38 1.09
  12  0.623  0.329  0.062-  39 1.09
  13  0.050  0.322  0.444-  40 1.09
  14  0.324  0.614  0.437-  41 1.09
  15  0.626  0.054  0.439-  42 1.09
  16  0.951  0.673  0.942-  43 1.09
  17  0.674  0.379  0.937-  44 1.09
  18  0.375  0.946  0.940-  45 1.09
  19  0.057  0.616  0.434-  46 1.09
  20  0.322  0.052  0.439-  47 1.09
  21  0.627  0.322  0.443-  48 1.09
  22  0.947  0.377  0.936-  49 1.09
  23  0.680  0.946  0.941-  50 1.09
  24  0.374  0.674  0.939-  51 1.09
  25  0.949  0.674  0.556-  52 1.09
  26  0.678  0.381  0.564-  53 1.09
  27  0.376  0.946  0.561-  54 1.09
  28  0.048  0.325  0.061-  55 1.09
  29  0.323  0.623  0.063-  56 1.09
  30  0.625  0.056  0.061-  57 1.09
  31  0.664  0.672  0.825- 106 0.98
  32  0.329  0.343  0.179- 107 0.98
  33  0.218  0.681  0.222- 108 0.97
  34  0.968  0.431  0.536-   7 1.09  40 1.39  59 1.40
  35  0.602  0.971  0.534-   8 1.09  42 1.39  61 1.40
  36  0.430  0.596  0.532-   9 1.09  41 1.39  63 1.40
  37  0.028  0.569  0.038-  10 1.09  43 1.39  65 1.40
  38  0.399  0.031  0.033-  11 1.09  45 1.39  67 1.40
  39  0.570  0.404  0.034-  12 1.09  44 1.39  69 1.40
  40  0.027  0.399  0.469-  13 1.09  34 1.39  71 1.40
  41  0.402  0.563  0.465-  14 1.09  36 1.39  73 1.40
  42  0.572  0.029  0.466-  15 1.09  35 1.39  75 1.40
  43  0.973  0.597  0.968-  16 1.09  37 1.39  77 1.40
  44  0.597  0.432  0.965-  17 1.09  39 1.39  79 1.40
  45  0.429  0.971  0.967-  18 1.09  38 1.39  81 1.40
  46  0.031  0.565  0.463-  19 1.09  52 1.39  71 1.40
  47  0.400  0.029  0.466-  20 1.09  54 1.39  75 1.40
  48  0.573  0.399  0.469-  21 1.09  53 1.39  73 1.40
  49  0.970  0.430  0.965-  22 1.09  55 1.39  77 1.40
  50  0.601  0.971  0.967-  23 1.09  57 1.39  81 1.40
  51  0.428  0.598  0.966-  24 1.09  56 1.39  79 1.40
  52  0.972  0.597  0.531-  25 1.09  46 1.39  59 1.40
  53  0.601  0.431  0.536-  26 1.09  48 1.39  63 1.40
  54  0.430  0.970  0.534-  27 1.09  47 1.39  61 1.40
  55  0.026  0.402  0.035-  28 1.09  49 1.39  65 1.40
  56  0.400  0.570  0.035-  29 1.09  51 1.39  69 1.40
  57  0.571  0.031  0.034-  30 1.09  50 1.39  67 1.40
  58  0.874  0.567  0.639- 100 1.26  82 1.30  59 1.49
  59  0.940  0.530  0.568-  34 1.40  52 1.40  58 1.49
  60  0.564  0.876  0.640- 102 1.28  83 1.28  61 1.50
  61  0.531  0.941  0.568-  35 1.40  54 1.40  60 1.50
  62  0.560  0.567  0.639-  84 1.26 101 1.30  63 1.49
  63  0.530  0.530  0.568-  53 1.40  36 1.40  62 1.49
  64  0.119  0.436  0.144- 103 1.26  85 1.30  65 1.50
  65  0.055  0.470  0.071-  37 1.40  55 1.40  64 1.50
  66  0.436  0.130  0.138- 105 1.28  86 1.28  67 1.50
  67  0.470  0.062  0.067-  38 1.40  57 1.40  66 1.50
  68  0.441  0.439  0.143-  87 1.26 104 1.30  69 1.50
  69  0.471  0.473  0.070-  56 1.40  39 1.40  68 1.50
  70  0.125  0.427  0.361-  88 1.26  94 1.30  71 1.49
  71  0.059  0.465  0.432-  46 1.40  40 1.40  70 1.49
  72  0.444  0.426  0.362-  96 1.26  89 1.29  73 1.50
  73  0.473  0.464  0.433-  48 1.40  41 1.40  72 1.50
  74  0.438  0.124  0.360-  90 1.27  95 1.28  75 1.50
  75  0.471  0.059  0.432-  47 1.40  42 1.40  74 1.50
  76  0.882  0.562  0.858-  91 1.26  97 1.31  77 1.49
  77  0.944  0.528  0.932-  49 1.40  43 1.40  76 1.49
  78  0.555  0.563  0.857-  99 1.26  92 1.30  79 1.49
  79  0.526  0.529  0.931-  44 1.40  51 1.40  78 1.49
  80  0.564  0.873  0.863-  93 1.28  98 1.28  81 1.50
  81  0.531  0.940  0.933-  50 1.40  45 1.40  80 1.50
  82  0.844  0.503  0.669-  58 1.30   5 1.97
  83  0.657  0.849  0.667-  60 1.28   1 1.99
  84  0.495  0.657  0.665-  62 1.26   2 2.03
  85  0.149  0.501  0.172-  64 1.30   6 1.99
  86  0.342  0.157  0.165-  66 1.28   3 2.01
  87  0.507  0.351  0.172-  68 1.26   4 2.05
  88  0.150  0.337  0.335-  70 1.26   3 2.03
  89  0.347  0.485  0.336-  72 1.29   6 1.96
  90  0.504  0.152  0.332-  74 1.27   4 2.00
  91  0.861  0.650  0.829-  76 1.26   1 2.08
  92  0.650  0.497  0.829-  78 1.30   5 1.97
  93  0.498  0.845  0.836-  80 1.28   2 2.03
  94  0.156  0.490  0.331-  70 1.30   6 1.91
  95  0.345  0.150  0.333-  74 1.28   3 1.99
  96  0.513  0.339  0.334-  72 1.26   4 2.01
  97  0.852  0.497  0.829-  76 1.31   5 1.97
  98  0.659  0.845  0.836-  80 1.28   1 2.03
  99  0.489  0.650  0.828-  78 1.26   2 2.07
 100  0.850  0.657  0.666-  58 1.26   1 2.03
 101  0.654  0.503  0.669-  62 1.30   5 1.97
 102  0.496  0.849  0.668-  60 1.28   2 1.99
 103  0.141  0.347  0.172-  64 1.26   3 2.06
 104  0.346  0.505  0.171-  68 1.30   6 2.03
 105  0.502  0.158  0.164-  66 1.28   4 2.01
 106  0.669  0.664  0.770-  31 0.98   5 1.95   2 2.03   1 2.03
 107  0.327  0.347  0.235-  32 0.98   6 2.01   4 2.05   3 2.06
 108  0.187  0.645  0.252-  33 0.97   6 1.78
 

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=    264
   number of dos      NEDOS =    301   number of ions     NIONS =    108
   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  27  48  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 =     415.0000    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 =  0.95E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      28.77       194.14
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.836841  1.581400  9.528198  0.700303
  Thomas-Fermi vector in A             =   1.950632
 
 Write flags
   LWAVE  =      T    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =     11    0 simple, 1 ext, 2 COOP (PROOUT)


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =    0.100 relaxation time in fs

 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field



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


 Static calculation
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           56
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


  energy-cutoff  :      520.00
  volume of cell :     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) 
   0.74648171  0.74808048  0.74938446
   0.50696854  0.74814891  0.74901860
   0.25595067  0.25277789  0.25136365
   0.49094562  0.25440811  0.25099036
   0.74424607  0.51149706  0.75101884
   0.24499742  0.50468829  0.25360171
   0.94200956  0.37994303  0.56552605
   0.67987160  0.94734205  0.56067379
   0.37654212  0.67317120  0.55701058
   0.05166980  0.62122928  0.06661231
   0.32043496  0.05590676  0.06020741
   0.62307918  0.32854383  0.06182293
   0.05002842  0.32158305  0.44391360
   0.32448859  0.61357431  0.43685758
   0.62610609  0.05372332  0.43864974
   0.95085843  0.67345382  0.94170575
   0.67352733  0.37908146  0.93686835
   0.37549749  0.94592158  0.94012167
   0.05701795  0.61589695  0.43441487
   0.32228458  0.05222626  0.43931115
   0.62701535  0.32196982  0.44339225
   0.94732145  0.37749286  0.93626124
   0.67999418  0.94612724  0.94056700
   0.37404927  0.67384088  0.93884229
   0.94883451  0.67420806  0.55592557
   0.67834951  0.38080296  0.56420952
   0.37602423  0.94588696  0.56134835
   0.04797738  0.32543800  0.06116209
   0.32313563  0.62258193  0.06319949
   0.62491783  0.05606882  0.06064930
   0.66426317  0.67249454  0.82536459
   0.32881940  0.34250220  0.17933542
   0.21759726  0.68104763  0.22191050
   0.96758617  0.43091581  0.53640961
   0.60170357  0.97098188  0.53358960
   0.43041725  0.59624068  0.53175457
   0.02829021  0.56857952  0.03764335
   0.39900464  0.03116136  0.03346450
   0.56952494  0.40406984  0.03439345
   0.02700259  0.39867743  0.46897468
   0.40186798  0.56338185  0.46505308
   0.57216849  0.02943016  0.46603920
   0.97280746  0.59739085  0.96838291
   0.59719081  0.43203145  0.96508500
   0.42927313  0.97072437  0.96703722
   0.03134978  0.56489267  0.46345300
   0.40044963  0.02856816  0.46640620
   0.57301630  0.39863555  0.46892780
   0.97036403  0.43038603  0.96522277
   0.60141230  0.97084579  0.96727103
   0.42773350  0.59837190  0.96629177
   0.97177831  0.59710011  0.53089707
   0.60122173  0.43122339  0.53585738
   0.42997271  0.97016111  0.53395661
   0.02581395  0.40158644  0.03453751
   0.40002311  0.57017297  0.03541844
   0.57114530  0.03128833  0.03369946
   0.87393534  0.56705453  0.63938932
   0.93965584  0.53031762  0.56785843
   0.56352732  0.87581952  0.63986666
   0.53077748  0.94100802  0.56811740
   0.55968018  0.56724849  0.63892513
   0.53003418  0.53022111  0.56778412
   0.11874192  0.43594894  0.14411306
   0.05528174  0.47038251  0.07115759
   0.43585397  0.12962004  0.13752980
   0.46972433  0.06188496  0.06725657
   0.44104214  0.43934117  0.14330244
   0.47076713  0.47289719  0.07004971
   0.12524439  0.42718502  0.36104152
   0.05918509  0.46544059  0.43211908
   0.44405890  0.42588903  0.36236492
   0.47312962  0.46431800  0.43324297
   0.43817565  0.12416283  0.36032237
   0.47134230  0.05861486  0.43191157
   0.88203315  0.56219425  0.85800247
   0.94364238  0.52845031  0.93154560
   0.55525451  0.56262155  0.85716556
   0.52641739  0.52940769  0.93053262
   0.56436729  0.87276754  0.86296507
   0.53064217  0.94023498  0.93340351
   0.84410739  0.50261571  0.66928608
   0.65718105  0.84910616  0.66747506
   0.49478955  0.65710284  0.66533304
   0.14918355  0.50076935  0.17173346
   0.34161743  0.15730335  0.16460084
   0.50732402  0.35083395  0.17164143
   0.14963761  0.33732318  0.33503720
   0.34687611  0.48543206  0.33623197
   0.50441261  0.15166022  0.33244300
   0.86119345  0.65010137  0.82908954
   0.65023672  0.49746373  0.82859105
   0.49784919  0.84462069  0.83609011
   0.15647618  0.49015724  0.33056509
   0.34461065  0.15044242  0.33275399
   0.51278148  0.33914232  0.33373953
   0.85209423  0.49714887  0.82891518
   0.65879600  0.84499346  0.83603237
   0.48881953  0.65034488  0.82792563
   0.84993816  0.65665697  0.66600875
   0.65359334  0.50278953  0.66893508
   0.49644765  0.84934628  0.66778890
   0.14133287  0.34711156  0.17230055
   0.34604730  0.50450182  0.17059871
   0.50199983  0.15801257  0.16443391
   0.66863496  0.66374513  0.76980422
   0.32669093  0.34713170  0.23511302
   0.18678648  0.64522538  0.25197476
 
 position of ions in cartesian coordinates  (Angst):
  15.75439000  9.46294000 13.10888000
  12.38226000  9.46379000 13.10248000
   5.37572000  3.19748000  4.39707000
   8.69613000  3.21803000  4.39054000
  14.06515000  6.47878000 13.13747000
   6.98665000  6.37511000  4.43622000
  15.92776000  4.81275000  9.89267000
  16.21238000 11.96964000  9.80779000
  10.02002000  8.51117000  9.74371000
   5.08069000  7.83845000  1.16524000
   4.90392000  0.70735000  1.05320000
  11.07588000  4.14640000  1.08146000
   2.95855000  4.07226000  7.76532000
   8.86925000  7.75513000  7.64189000
   9.19343000  0.69334000  7.67324000
  18.10964000  8.52849000 16.47313000
  12.14181000  4.81516000 16.38851000
  11.91713000 11.96529000 16.44542000
   5.11924000  7.78434000  7.59916000
   4.90480000  0.67448000  7.68481000
  11.08587000  4.07712000  7.75620000
  15.98600000  4.79510000 16.37789000
  16.20622000 11.96790000 16.45321000
   9.99024000  8.53327000 16.42304000
  18.08579000  8.52421000  9.72473000
  12.22116000  4.82355000  9.86964000
  11.92368000 11.95131000  9.81959000
   2.95605000  4.10720000  1.06990000
   8.91270000  7.85539000  1.10554000
   9.19251000  0.70941000  1.06093000
  14.06715000  8.51223000 14.43799000
   7.03038000  4.32667000  3.13709000
   7.83654000  8.59854000  3.88185000
  16.64503000  5.45467000  9.38334000
  15.27729000 12.26686000  9.33401000
  10.23954000  7.53988000  9.30191000
   4.38251000  7.17330000  0.65849000
   5.83683000  0.39426000  0.58539000
  10.85095000  5.09809000  0.60164000
   3.17457000  5.04561000  8.20371000
   9.60718000  7.12302000  8.13511000
   8.26375000  0.38789000  8.15236000
  17.88577000  7.57000000 16.93979000
  11.43798000  5.48407000 16.88210000
  12.84819000 12.27911000 16.91625000
   4.40046000  7.14202000  8.10712000
   5.83972000  0.37703000  8.15878000
  10.86275000  5.04508000  8.20289000
  16.68114000  5.46332000 16.88451000
  15.27295000 12.28065000 16.92034000
  10.21740000  7.58230000 16.90321000
  17.86852000  7.55069000  9.28691000
  11.48837000  5.45853000  9.37368000
  12.85338000 12.25652000  9.34043000
   3.17750000  5.06677000  0.60416000
   9.62808000  7.19332000  0.61957000
   8.26165000  0.39587000  0.58950000
  16.28043000  7.17558000 11.18475000
  16.94831000  6.70963000  9.93347000
  14.07309000 11.07030000 11.19310000
  14.06860000 11.89001000  9.93800000
  11.85673000  7.17801000 11.17663000
  11.17971000  6.70841000  9.93217000
   4.72699000  5.50413000  2.52095000
   4.07456000  5.93586000  1.24475000
   7.04579000  1.63992000  2.40579000
   7.04798000  0.78301000  1.17651000
   9.28910000  5.54689000  2.50677000
   9.94267000  5.96754000  1.22537000
   4.75750000  5.40134000  6.31565000
   4.09549000  5.88643000  7.55900000
   9.23768000  5.38504000  6.33880000
   9.91642000  5.87231000  7.57866000
   7.04061000  1.57905000  6.30307000
   7.04845000  0.75480000  7.55537000
  16.36076000  7.12209000 15.00892000
  16.99196000  6.69908000 16.29540000
  11.76235000  7.12745000 14.99428000
  11.12368000  6.71112000 16.27768000
  14.06390000 11.03978000 15.09573000
  14.06188000 11.89332000 16.32790000
  15.40894000  6.36383000 11.70773000
  15.20470000 10.73433000 11.67605000
  11.57266000  8.31236000 11.63858000
   5.60989000  6.32275000  3.00411000
   5.91286000  1.99008000  2.87934000
   9.60229000  4.43149000  3.00250000
   4.47127000  4.26691000  5.86076000
   8.28642000  6.13517000  5.88166000
   8.16593000  1.92490000  5.81538000
  16.68324000  8.22990000 14.50315000
  12.64319000  6.30454000 14.49443000
  12.92998000 10.68378000 14.62561000
   5.63848000  6.19457000  5.78253000
   5.90721000  1.90955000  5.82082000
   9.59748000  4.28981000  5.83806000
  15.48336000  6.30058000 14.50010000
  15.19890000 10.68848000 14.62460000
  11.44151000  8.23293000 14.48279000
  16.57042000  8.30676000 11.65040000
  12.72751000  6.36601000 11.70159000
  12.94308000 10.73737000 11.68154000
   4.42265000  4.38456000  3.01403000
   8.40810000  6.36979000  2.98426000
   8.17619000  1.99902000  2.87642000
  14.06731000  8.39988000 13.46608000
   7.03294000  4.38706000  4.11280000
   7.15173000  8.14776000  4.40776000
 


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


 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   191861. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      32219. kBytes
   fftplans  :       9846. kBytes
   grid      :      29901. kBytes
   one-center:        279. kBytes
   wavefun   :      89616. kBytes
 
     INWAV:  cpu time   49.9512: real time   50.8450
 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          618 (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    0.0195: real time    0.0195


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


    POTLOK:  cpu time    1.6387: real time    1.6392
    SETDIJ:  cpu time    0.0817: real time    0.0818
    TRIAL :  cpu time   69.3552: real time   69.3797
    CORREC:  cpu time   16.5974: real time   16.5992
    CHARGE:  cpu time    4.7941: real time    4.7945
    --------------------------------------------
      LOOP:  cpu time   92.7757: real time   92.8047

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7638342E+03  (-0.6383105E-04)
 number of electron     415.0000002 magnetization       3.0000000
 augmentation part       32.0419937 magnetization       1.6474037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       261.10167532
  Ewald energy   TEWEN  =     17272.93558530
  -Hartree energ DENC   =    -37670.16260544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1449.72199535
  PAW double counting   =     38135.49364618   -38054.71163946
  entropy T*S    EENTRO =        -0.00097919
  eigenvalues    EBANDS =     -5228.53682956
  atomic energy  EATOM  =     23070.32503622
  ---------------------------------------------------
  free energy    TOTEN  =      -763.83417758 eV

  energy without entropy =     -763.83319839  energy(sigma->0) =     -763.83368799


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




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


    POTLOK:  cpu time    1.6415: real time    1.6417
    SETDIJ:  cpu time    0.0816: real time    0.0816
    TRIAL :  cpu time   69.6008: real time   69.6080
    CORREC:  cpu time   16.4321: real time   16.4337
    CHARGE:  cpu time    4.8145: real time    4.8148
    --------------------------------------------
      LOOP:  cpu time   92.5744: real time   92.5856

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8289077E-05  (-0.1426259E-04)
 number of electron     415.0000002 magnetization       3.0000000
 augmentation part       32.0419943 magnetization       1.6474013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       261.10167532
  Ewald energy   TEWEN  =     17272.93558530
  -Hartree energ DENC   =    -37670.11805868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1449.72249601
  PAW double counting   =     38135.45346626   -38054.67040758
  entropy T*S    EENTRO =        -0.00099574
  eigenvalues    EBANDS =     -5228.58299953
  atomic energy  EATOM  =     23070.32503622
  ---------------------------------------------------
  free energy    TOTEN  =      -763.83418587 eV

  energy without entropy =     -763.83319013  energy(sigma->0) =     -763.83368800


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




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


    POTLOK:  cpu time    1.6436: real time    1.6441
    SETDIJ:  cpu time    0.0807: real time    0.0807
    TRIAL :  cpu time   69.5526: real time   69.5604
    CORREC:  cpu time   16.3200: real time   16.3216
    CHARGE:  cpu time    4.8079: real time    4.8082
    --------------------------------------------
      LOOP:  cpu time   92.4081: real time   92.4180

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2051805E-04  (-0.3329156E-05)
 number of electron     415.0000002 magnetization       3.0000000
 augmentation part       32.0419947 magnetization       1.6474000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       261.10167532
  Ewald energy   TEWEN  =     17272.93558530
  -Hartree energ DENC   =    -37670.12965641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1449.72235720
  PAW double counting   =     38135.46493678   -38054.68215445
  entropy T*S    EENTRO =        -0.00100465
  eigenvalues    EBANDS =     -5228.57099062
  atomic energy  EATOM  =     23070.32503622
  ---------------------------------------------------
  free energy    TOTEN  =      -763.83420639 eV

  energy without entropy =     -763.83320174  energy(sigma->0) =     -763.83370406


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




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


    POTLOK:  cpu time    1.6553: real time    1.6556
    SETDIJ:  cpu time    0.0809: real time    0.0808
    TRIAL :  cpu time   69.6125: real time   69.6198
    CORREC:  cpu time   16.2574: real time   16.2588
    CHARGE:  cpu time    4.8242: real time    4.8246
    --------------------------------------------
      LOOP:  cpu time   92.4332: real time   92.4425

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4274196E-05  (-0.3640904E-06)
 number of electron     415.0000002 magnetization       3.0000000
 augmentation part       32.0419947 magnetization       1.6473995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       261.10167532
  Ewald energy   TEWEN  =     17272.93558530
  -Hartree energ DENC   =    -37670.13587251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1449.72228099
  PAW double counting   =     38135.47136073   -38054.68872752
  entropy T*S    EENTRO =        -0.00100793
  eigenvalues    EBANDS =     -5228.56454455
  atomic energy  EATOM  =     23070.32503622
  ---------------------------------------------------
  free energy    TOTEN  =      -763.83421066 eV

  energy without entropy =     -763.83320274  energy(sigma->0) =     -763.83370670


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




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


    POTLOK:  cpu time    1.6582: real time    1.6584
    SETDIJ:  cpu time    0.0821: real time    0.0821
    TRIAL :  cpu time   69.5833: real time   69.5934
    CORREC:  cpu time   16.2392: real time   16.2405
    CHARGE:  cpu time    4.9167: real time    4.9170
    --------------------------------------------
      LOOP:  cpu time   92.4824: real time   92.4943

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3914720E-06  (-0.1434438E-06)
 number of electron     415.0000002 magnetization       3.0000000
 augmentation part       32.0419939 magnetization       1.6473987

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       261.10167532
  Ewald energy   TEWEN  =     17272.93558530
  -Hartree energ DENC   =    -37670.13808060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1449.72225057
  PAW double counting   =     38135.47408478   -38054.69150586
  entropy T*S    EENTRO =        -0.00100949
  eigenvalues    EBANDS =     -5228.56224887
  atomic energy  EATOM  =     23070.32503622
  ---------------------------------------------------
  free energy    TOTEN  =      -763.83421105 eV

  energy without entropy =     -763.83320157  energy(sigma->0) =     -763.83370631


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


  average scaling for gradient   0.9807


 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 -42.9639       2 -42.9436       3 -42.8680       4 -42.8017       5 -83.4527
       6 -84.9504       7 -40.3549       8 -39.8489       9 -40.2568      10 -40.3104
      11 -39.9352      12 -40.2638      13 -40.2992      14 -40.2928      15 -39.8362
      16 -40.2828      17 -40.3581      18 -39.9397      19 -40.3475      20 -39.8422
      21 -40.2383      22 -40.3516      23 -39.9339      24 -40.3072      25 -40.2883
      26 -40.3190      27 -39.8472      28 -40.2728      29 -40.4031      30 -39.9231
      31 -43.3707      32 -43.3336      33 -43.2349      34 -57.2174      35 -56.6875
      36 -57.1555      37 -57.1848      38 -56.7773      39 -57.1705      40 -57.1994
      41 -57.1668      42 -56.6826      43 -57.1790      44 -57.2184      45 -56.7798
      46 -57.2279      47 -56.6832      48 -57.1382      49 -57.2100      50 -56.7770
      51 -57.1978      52 -57.1972      53 -57.1749      54 -56.6855      55 -57.1722
      56 -57.2179      57 -56.7724      58 -60.0749      59 -57.4982      60 -59.3686
      61 -56.9143      62 -60.0533      63 -57.4540      64 -60.0247      65 -57.4809
      66 -59.4394      67 -57.0043      68 -59.9750      69 -57.4783      70 -60.1730
      71 -57.5379      72 -60.0243      73 -57.4572      74 -59.3340      75 -56.9109
      76 -60.0907      77 -57.4864      78 -60.0960      79 -57.4925      80 -59.4733
      81 -57.0094      82 -78.9139      83 -77.8544      84 -78.5290      85 -78.9394
      86 -77.9275      87 -78.4121      88 -78.5994      89 -78.9692      90 -77.8209
      91 -78.5339      92 -78.9457      93 -77.9465      94 -79.2813      95 -77.8249
      96 -78.4660      97 -78.9348      98 -77.9483      99 -78.5391     100 -78.5492
     101 -78.8977     102 -77.8538     103 -78.4610     104 -78.8151     105 -77.9219
     106 -79.0085     107 -78.9042     108 -79.0030
 
 
 
 E-fermi :  -2.4764     XC(G=0):  -3.9742     alpha+bet : -2.8212


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -69.0264      1.00000
      2     -68.0370      1.00000
      3     -43.0440      1.00000
      4     -42.7655      1.00000
      5     -42.7098      1.00000
      6     -41.9987      1.00000
      7     -41.9360      1.00000
      8     -41.7515      1.00000
      9     -25.4043      1.00000
     10     -25.2817      1.00000
     11     -25.2156      1.00000
     12     -25.1912      1.00000
     13     -25.1465      1.00000
     14     -25.1297      1.00000
     15     -25.1236      1.00000
     16     -25.0688      1.00000
     17     -24.5454      1.00000
     18     -24.5336      1.00000
     19     -24.4148      1.00000
     20     -24.4008      1.00000
     21     -23.1580      1.00000
     22     -23.1586      1.00000
     23     -23.0748      1.00000
     24     -23.0294      1.00000
     25     -22.9554      1.00000
     26     -22.9109      1.00000
     27     -22.8976      1.00000
     28     -22.8821      1.00000
     29     -22.8664      1.00000
     30     -22.8537      1.00000
     31     -22.5645      1.00000
     32     -22.2502      1.00000
     33     -22.2308      1.00000
     34     -22.1353      1.00000
     35     -22.1062      1.00000
     36     -19.7652      1.00000
     37     -19.7425      1.00000
     38     -19.7280      1.00000
     39     -19.7055      1.00000
     40     -19.3062      1.00000
     41     -19.2102      1.00000
     42     -17.4498      1.00000
     43     -17.3951      1.00000
     44     -17.3839      1.00000
     45     -17.3612      1.00000
     46     -16.9112      1.00000
     47     -16.8515      1.00000
     48     -16.8401      1.00000
     49     -16.8211      1.00000
     50     -16.8125      1.00000
     51     -16.7972      1.00000
     52     -16.4182      1.00000
     53     -16.3229      1.00000
     54     -14.7687      1.00000
     55     -14.6438      1.00000
     56     -14.6086      1.00000
     57     -14.5657      1.00000
     58     -14.0907      1.00000
     59     -13.9578      1.00000
     60     -13.3407      1.00000
     61     -13.3086      1.00000
     62     -13.2956      1.00000
     63     -13.2705      1.00000
     64     -12.9130      1.00000
     65     -12.8764      1.00000
     66     -12.7813      1.00000
     67     -12.5797      1.00000
     68     -12.5014      1.00000
     69     -12.4451      1.00000
     70     -12.0792      1.00000
     71     -11.9969      1.00000
     72     -11.9293      1.00000
     73     -11.9091      1.00000
     74     -11.8711      1.00000
     75     -11.7364      1.00000
     76     -11.4736      1.00000
     77     -11.3576      1.00000
     78     -11.3279      1.00000
     79     -11.0575      1.00000
     80     -11.0015      1.00000
     81     -10.9334      1.00000
     82     -10.9027      1.00000
     83     -10.6623      1.00000
     84     -10.6240      1.00000
     85     -10.5967      1.00000
     86     -10.5554      1.00000
     87     -10.5397      1.00000
     88     -10.4054      1.00000
     89     -10.3184      1.00000
     90     -10.2323      1.00000
     91     -10.2159      1.00000
     92     -10.1168      1.00000
     93     -10.0951      1.00000
     94     -10.0646      1.00000
     95     -10.0207      1.00000
     96      -9.9512      1.00000
     97      -9.9009      1.00000
     98      -9.8694      1.00000
     99      -9.7048      1.00000
    100      -9.6127      1.00000
    101      -9.5564      1.00000
    102      -9.4635      1.00000
    103      -9.4505      1.00000
    104      -9.3964      1.00000
    105      -9.3101      1.00000
    106      -9.2889      1.00000
    107      -9.1558      1.00000
    108      -9.1342      1.00000
    109      -9.1197      1.00000
    110      -9.1052      1.00000
    111      -9.0961      1.00000
    112      -9.0811      1.00000
    113      -9.0709      1.00000
    114      -9.0464      1.00000
    115      -9.0230      1.00000
    116      -9.0100      1.00000
    117      -8.9551      1.00000
    118      -8.9458      1.00000
    119      -8.9223      1.00000
    120      -8.8382      1.00000
    121      -8.7053      1.00000
    122      -8.6642      1.00000
    123      -8.5861      1.00000
    124      -8.5682      1.00000
    125      -8.5496      1.00000
    126      -8.5450      1.00000
    127      -8.5372      1.00000
    128      -8.5208      1.00000
    129      -8.4988      1.00000
    130      -8.4443      1.00000
    131      -8.3656      1.00000
    132      -8.2811      1.00000
    133      -8.1395      1.00000
    134      -8.1309      1.00000
    135      -8.0352      1.00000
    136      -7.9727      1.00000
    137      -7.8025      1.00000
    138      -7.7314      1.00000
    139      -7.6339      1.00000
    140      -7.5986      1.00000
    141      -7.5775      1.00000
    142      -7.3963      1.00000
    143      -7.2568      1.00000
    144      -7.2205      1.00000
    145      -7.1541      1.00000
    146      -7.1302      1.00000
    147      -7.1116      1.00000
    148      -7.0866      1.00000
    149      -6.8581      1.00000
    150      -6.8115      1.00000
    151      -6.7116      1.00000
    152      -6.6482      1.00000
    153      -6.5331      1.00000
    154      -6.4949      1.00000
    155      -6.4917      1.00000
    156      -6.4761      1.00000
    157      -6.4527      1.00000
    158      -6.4353      1.00000
    159      -6.3013      1.00000
    160      -6.1862      1.00000
    161      -6.0602      1.00000
    162      -5.9836      1.00000
    163      -5.9558      1.00000
    164      -5.8404      1.00000
    165      -5.8108      1.00000
    166      -5.7766      1.00000
    167      -5.7144      1.00000
    168      -5.6202      1.00000
    169      -5.5765      1.00000
    170      -5.4645      1.00000
    171      -5.4364      1.00000
    172      -5.3812      1.00000
    173      -5.3704      1.00000
    174      -5.3094      1.00000
    175      -5.2717      1.00000
    176      -5.2364      1.00000
    177      -5.1916      1.00000
    178      -5.1357      1.00000
    179      -5.0967      1.00000
    180      -5.0789      1.00000
    181      -5.0560      1.00000
    182      -5.0442      1.00000
    183      -4.9505      1.00000
    184      -4.9168      1.00000
    185      -4.8329      1.00000
    186      -4.8095      1.00000
    187      -4.7888      1.00000
    188      -4.7774      1.00000
    189      -4.7604      1.00000
    190      -4.7407      1.00000
    191      -4.7244      1.00000
    192      -4.7125      1.00000
    193      -4.7004      1.00000
    194      -4.6897      1.00000
    195      -4.6567      1.00000
    196      -4.6340      1.00000
    197      -4.6098      1.00000
    198      -4.5494      1.00000
    199      -4.4864      1.00000
    200      -4.3927      1.00000
    201      -4.3631      1.00000
    202      -4.3302      1.00000
    203      -4.2496      1.00000
    204      -4.2220      1.00000
    205      -4.1549      1.00000
    206      -4.0886      1.00000
    207      -3.0163      1.00000
    208      -2.6813      1.00000
    209      -2.4960      0.97875
    210      -2.4571      0.02097
    211      -2.2563      0.00000
    212      -2.2256      0.00000
    213      -1.0308      0.00000
    214      -0.9974      0.00000
    215      -0.9527      0.00000
    216      -0.8797      0.00000
    217      -0.7321      0.00000
    218      -0.5296      0.00000
    219      -0.3454      0.00000
    220      -0.2470      0.00000
    221      -0.1214      0.00000
    222       0.2520      0.00000
    223       0.4050      0.00000
    224       0.4169      0.00000
    225       0.4712      0.00000
    226       0.4980      0.00000
    227       0.7524      0.00000
    228       0.7737      0.00000
    229       0.8200      0.00000
    230       0.8326      0.00000
    231       0.9168      0.00000
    232       0.9249      0.00000
    233       1.0588      0.00000
    234       1.2676      0.00000
    235       1.3776      0.00000
    236       1.4455      0.00000
    237       1.6014      0.00000
    238       1.6393      0.00000
    239       1.7887      0.00000
    240       1.8076      0.00000
    241       1.9130      0.00000
    242       1.9444      0.00000
    243       1.9771      0.00000
    244       2.1046      0.00000
    245       2.2071      0.00000
    246       2.2473      0.00000
    247       2.2748      0.00000
    248       2.2956      0.00000
    249       2.3513      0.00000
    250       2.4331      0.00000
    251       2.4870      0.00000
    252       2.5698      0.00000
    253       2.5775      0.00000
    254       2.5951      0.00000
    255       2.6317      0.00000
    256       2.6644      0.00000
    257       2.6801      0.00000
    258       2.7131      0.00000
    259       2.7903      0.00000
    260       2.8351      0.00000
    261       3.0265      0.00000
    262       3.1101      0.00000
    263       3.2459      0.00000
    264       3.2900      0.00000

 k-point     2 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -69.0264      1.00000
      2     -68.0370      1.00000
      3     -43.0440      1.00000
      4     -42.7655      1.00000
      5     -42.7098      1.00000
      6     -41.9987      1.00000
      7     -41.9360      1.00000
      8     -41.7515      1.00000
      9     -25.4043      1.00000
     10     -25.2817      1.00000
     11     -25.2156      1.00000
     12     -25.1912      1.00000
     13     -25.1465      1.00000
     14     -25.1296      1.00000
     15     -25.1237      1.00000
     16     -25.0688      1.00000
     17     -24.5454      1.00000
     18     -24.5336      1.00000
     19     -24.4148      1.00000
     20     -24.4008      1.00000
     21     -23.1580      1.00000
     22     -23.1586      1.00000
     23     -23.0748      1.00000
     24     -23.0294      1.00000
     25     -22.9554      1.00000
     26     -22.9109      1.00000
     27     -22.8976      1.00000
     28     -22.8821      1.00000
     29     -22.8664      1.00000
     30     -22.8537      1.00000
     31     -22.5645      1.00000
     32     -22.2502      1.00000
     33     -22.2308      1.00000
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    213      -1.0017      0.00000
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    233       1.1281      0.00000
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    239       1.6443      0.00000
    240       1.6718      0.00000
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    242       1.8319      0.00000
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    261       3.0219      0.00000
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    263       3.1153      0.00000
    264       3.2276      0.00000

 k-point     3 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
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      2     -68.0370      1.00000
      3     -43.0440      1.00000
      4     -42.7655      1.00000
      5     -42.7098      1.00000
      6     -41.9987      1.00000
      7     -41.9360      1.00000
      8     -41.7515      1.00000
      9     -25.4043      1.00000
     10     -25.2817      1.00000
     11     -25.2156      1.00000
     12     -25.1912      1.00000
     13     -25.1465      1.00000
     14     -25.1297      1.00000
     15     -25.1236      1.00000
     16     -25.0688      1.00000
     17     -24.5454      1.00000
     18     -24.5336      1.00000
     19     -24.4148      1.00000
     20     -24.4008      1.00000
     21     -23.1580      1.00000
     22     -23.1586      1.00000
     23     -23.0748      1.00000
     24     -23.0294      1.00000
     25     -22.9554      1.00000
     26     -22.9109      1.00000
     27     -22.8976      1.00000
     28     -22.8821      1.00000
     29     -22.8664      1.00000
     30     -22.8537      1.00000
     31     -22.5645      1.00000
     32     -22.2502      1.00000
     33     -22.2308      1.00000
     34     -22.1353      1.00000
     35     -22.1062      1.00000
     36     -19.7652      1.00000
     37     -19.7425      1.00000
     38     -19.7281      1.00000
     39     -19.7055      1.00000
     40     -19.3062      1.00000
     41     -19.2102      1.00000
     42     -17.4498      1.00000
     43     -17.3951      1.00000
     44     -17.3839      1.00000
     45     -17.3611      1.00000
     46     -16.9112      1.00000
     47     -16.8514      1.00000
     48     -16.8401      1.00000
     49     -16.8211      1.00000
     50     -16.8126      1.00000
     51     -16.7973      1.00000
     52     -16.4182      1.00000
     53     -16.3229      1.00000
     54     -14.7674      1.00000
     55     -14.6436      1.00000
     56     -14.6086      1.00000
     57     -14.5650      1.00000
     58     -14.0932      1.00000
     59     -13.9601      1.00000
     60     -13.3413      1.00000
     61     -13.3087      1.00000
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     63     -13.2705      1.00000
     64     -12.9048      1.00000
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     66     -12.7831      1.00000
     67     -12.5778      1.00000
     68     -12.4982      1.00000
     69     -12.4379      1.00000
     70     -12.1085      1.00000
     71     -11.9744      1.00000
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     80     -11.0017      1.00000
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     84     -10.6022      1.00000
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     86     -10.5306      1.00000
     87     -10.4364      1.00000
     88     -10.3852      1.00000
     89     -10.3682      1.00000
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     95      -9.9857      1.00000
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     99      -9.7659      1.00000
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    207      -3.0154      1.00000
    208      -2.6814      1.00000
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    210      -2.4570      0.02044
    211      -2.2555      0.00000
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    213      -1.0286      0.00000
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    220      -0.2472      0.00000
    221      -0.1199      0.00000
    222       0.2520      0.00000
    223       0.4045      0.00000
    224       0.4166      0.00000
    225       0.4762      0.00000
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    232       1.0606      0.00000
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    235       1.2756      0.00000
    236       1.5066      0.00000
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    238       1.6187      0.00000
    239       1.6569      0.00000
    240       1.6735      0.00000
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    242       1.8735      0.00000
    243       2.0138      0.00000
    244       2.0509      0.00000
    245       2.1401      0.00000
    246       2.1563      0.00000
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    249       2.5046      0.00000
    250       2.5356      0.00000
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    260       3.0087      0.00000
    261       3.0203      0.00000
    262       3.0336      0.00000
    263       3.0884      0.00000
    264       3.2148      0.00000

 k-point     4 :       0.5000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -69.0264      1.00000
      2     -68.0370      1.00000
      3     -43.0440      1.00000
      4     -42.7655      1.00000
      5     -42.7098      1.00000
      6     -41.9987      1.00000
      7     -41.9360      1.00000
      8     -41.7515      1.00000
      9     -25.4043      1.00000
     10     -25.2817      1.00000
     11     -25.2156      1.00000
     12     -25.1912      1.00000
     13     -25.1465      1.00000
     14     -25.1296      1.00000
     15     -25.1237      1.00000
     16     -25.0688      1.00000
     17     -24.5454      1.00000
     18     -24.5336      1.00000
     19     -24.4148      1.00000
     20     -24.4008      1.00000
     21     -23.1580      1.00000
     22     -23.1586      1.00000
     23     -23.0748      1.00000
     24     -23.0294      1.00000
     25     -22.9554      1.00000
     26     -22.9109      1.00000
     27     -22.8976      1.00000
     28     -22.8821      1.00000
     29     -22.8664      1.00000
     30     -22.8537      1.00000
     31     -22.5645      1.00000
     32     -22.2502      1.00000
     33     -22.2308      1.00000
     34     -22.1353      1.00000
     35     -22.1063      1.00000
     36     -19.7651      1.00000
     37     -19.7425      1.00000
     38     -19.7280      1.00000
     39     -19.7055      1.00000
     40     -19.3062      1.00000
     41     -19.2102      1.00000
     42     -17.4478      1.00000
     43     -17.3963      1.00000
     44     -17.3837      1.00000
     45     -17.3624      1.00000
     46     -16.9112      1.00000
     47     -16.8514      1.00000
     48     -16.8401      1.00000
     49     -16.8211      1.00000
     50     -16.8124      1.00000
     51     -16.7974      1.00000
     52     -16.4182      1.00000
     53     -16.3229      1.00000
     54     -14.7408      1.00000
     55     -14.6692      1.00000
     56     -14.6064      1.00000
     57     -14.5734      1.00000
     58     -14.0918      1.00000
     59     -13.9589      1.00000
     60     -13.3376      1.00000
     61     -13.3157      1.00000
     62     -13.2957      1.00000
     63     -13.2747      1.00000
     64     -12.8774      1.00000
     65     -12.7865      1.00000
     66     -12.7817      1.00000
     67     -12.6829      1.00000
     68     -12.5289      1.00000
     69     -12.4766      1.00000
     70     -12.0081      1.00000
     71     -11.9874      1.00000
     72     -11.9386      1.00000
     73     -11.9062      1.00000
     74     -11.8969      1.00000
     75     -11.7344      1.00000
     76     -11.4750      1.00000
     77     -11.3584      1.00000
     78     -11.2630      1.00000
     79     -11.1452      1.00000
     80     -11.0396      1.00000
     81     -10.9809      1.00000
     82     -10.7617      1.00000
     83     -10.7124      1.00000
     84     -10.6412      1.00000
     85     -10.5625      1.00000
     86     -10.5056      1.00000
     87     -10.4708      1.00000
     88     -10.4209      1.00000
     89     -10.3774      1.00000
     90     -10.2704      1.00000
     91     -10.2578      1.00000
     92     -10.2103      1.00000
     93     -10.0692      1.00000
     94      -9.9901      1.00000
     95      -9.9593      1.00000
     96      -9.9384      1.00000
     97      -9.9022      1.00000
     98      -9.8384      1.00000
     99      -9.7668      1.00000
    100      -9.5873      1.00000
    101      -9.5583      1.00000
    102      -9.5448      1.00000
    103      -9.4782      1.00000
    104      -9.3752      1.00000
    105      -9.2636      1.00000
    106      -9.2534      1.00000
    107      -9.1940      1.00000
    108      -9.1826      1.00000
    109      -9.1070      1.00000
    110      -9.0956      1.00000
    111      -9.0852      1.00000
    112      -9.0658      1.00000
    113      -9.0420      1.00000
    114      -9.0346      1.00000
    115      -9.0309      1.00000
    116      -9.0210      1.00000
    117      -8.9796      1.00000
    118      -8.9268      1.00000
    119      -8.8912      1.00000
    120      -8.8717      1.00000
    121      -8.7054      1.00000
    122      -8.6642      1.00000
    123      -8.5843      1.00000
    124      -8.5660      1.00000
    125      -8.5484      1.00000
    126      -8.5462      1.00000
    127      -8.5402      1.00000
    128      -8.5228      1.00000
    129      -8.5014      1.00000
    130      -8.4463      1.00000
    131      -8.3662      1.00000
    132      -8.2785      1.00000
    133      -8.1325      1.00000
    134      -8.0804      1.00000
    135      -8.0364      1.00000
    136      -8.0076      1.00000
    137      -7.8793      1.00000
    138      -7.7616      1.00000
    139      -7.6473      1.00000
    140      -7.6002      1.00000
    141      -7.3742      1.00000
    142      -7.3483      1.00000
    143      -7.3159      1.00000
    144      -7.2680      1.00000
    145      -7.1822      1.00000
    146      -7.1679      1.00000
    147      -7.1170      1.00000
    148      -7.0819      1.00000
    149      -6.8559      1.00000
    150      -6.8086      1.00000
    151      -6.7107      1.00000
    152      -6.6428      1.00000
    153      -6.5205      1.00000
    154      -6.5032      1.00000
    155      -6.4896      1.00000
    156      -6.4698      1.00000
    157      -6.4556      1.00000
    158      -6.4275      1.00000
    159      -6.3049      1.00000
    160      -6.1889      1.00000
    161      -6.0607      1.00000
    162      -5.9809      1.00000
    163      -5.9586      1.00000
    164      -5.8409      1.00000
    165      -5.8132      1.00000
    166      -5.7741      1.00000
    167      -5.7158      1.00000
    168      -5.6219      1.00000
    169      -5.5754      1.00000
    170      -5.4679      1.00000
    171      -5.4306      1.00000
    172      -5.3831      1.00000
    173      -5.3711      1.00000
    174      -5.3001      1.00000
    175      -5.2771      1.00000
    176      -5.2465      1.00000
    177      -5.1867      1.00000
    178      -5.1192      1.00000
    179      -5.1058      1.00000
    180      -5.0894      1.00000
    181      -5.0625      1.00000
    182      -5.0396      1.00000
    183      -4.9379      1.00000
    184      -4.8704      1.00000
    185      -4.8516      1.00000
    186      -4.8335      1.00000
    187      -4.7950      1.00000
    188      -4.7678      1.00000
    189      -4.7534      1.00000
    190      -4.7393      1.00000
    191      -4.7273      1.00000
    192      -4.7162      1.00000
    193      -4.7065      1.00000
    194      -4.6883      1.00000
    195      -4.6670      1.00000
    196      -4.6265      1.00000
    197      -4.6140      1.00000
    198      -4.5470      1.00000
    199      -4.4858      1.00000
    200      -4.3933      1.00000
    201      -4.3666      1.00000
    202      -4.3308      1.00000
    203      -4.2500      1.00000
    204      -4.2234      1.00000
    205      -4.1558      1.00000
    206      -4.0888      1.00000
    207      -3.0066      1.00000
    208      -2.6821      1.00000
    209      -2.4939      0.95674
    210      -2.4592      0.04300
    211      -2.2651      0.00000
    212      -2.2269      0.00000
    213      -1.0032      0.00000
    214      -0.9741      0.00000
    215      -0.9597      0.00000
    216      -0.9103      0.00000
    217      -0.7201      0.00000
    218      -0.5563      0.00000
    219      -0.3564      0.00000
    220      -0.2471      0.00000
    221      -0.1198      0.00000
    222       0.2419      0.00000
    223       0.4306      0.00000
    224       0.4311      0.00000
    225       0.4493      0.00000
    226       0.4805      0.00000
    227       0.7554      0.00000
    228       0.8242      0.00000
    229       0.8293      0.00000
    230       0.9013      0.00000
    231       0.9212      0.00000
    232       0.9843      0.00000
    233       1.1309      0.00000
    234       1.2104      0.00000
    235       1.2540      0.00000
    236       1.5107      0.00000
    237       1.5679      0.00000
    238       1.6028      0.00000
    239       1.6435      0.00000
    240       1.6719      0.00000
    241       1.7291      0.00000
    242       1.8971      0.00000
    243       1.9815      0.00000
    244       2.0560      0.00000
    245       2.1029      0.00000
    246       2.1418      0.00000
    247       2.2538      0.00000
    248       2.4493      0.00000
    249       2.5132      0.00000
    250       2.5627      0.00000
    251       2.5943      0.00000
    252       2.6517      0.00000
    253       2.6782      0.00000
    254       2.7086      0.00000
    255       2.7213      0.00000
    256       2.7917      0.00000
    257       2.9163      0.00000
    258       2.9355      0.00000
    259       2.9472      0.00000
    260       2.9901      0.00000
    261       3.0160      0.00000
    262       3.1086      0.00000
    263       3.1629      0.00000
    264       3.2040      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -68.0363      1.00000
      2     -66.2070      1.00000
      3     -42.5655      1.00000
      4     -41.5223      1.00000
      5     -41.5124      1.00000
      6     -40.4482      1.00000
      7     -40.4276      1.00000
      8     -39.4154      1.00000
      9     -25.3931      1.00000
     10     -25.2780      1.00000
     11     -25.2050      1.00000
     12     -25.1871      1.00000
     13     -25.1359      1.00000
     14     -25.1269      1.00000
     15     -25.1199      1.00000
     16     -25.0593      1.00000
     17     -24.5456      1.00000
     18     -24.5340      1.00000
     19     -24.4149      1.00000
     20     -24.4009      1.00000
     21     -23.1581      1.00000
     22     -23.1258      1.00000
     23     -23.0804      1.00000
     24     -23.0305      1.00000
     25     -22.9506      1.00000
     26     -22.9122      1.00000
     27     -22.8911      1.00000
     28     -22.8847      1.00000
     29     -22.8678      1.00000
     30     -22.8494      1.00000
     31     -22.6185      1.00000
     32     -22.2510      1.00000
     33     -22.2314      1.00000
     34     -22.1355      1.00000
     35     -22.1064      1.00000
     36     -19.7640      1.00000
     37     -19.7416      1.00000
     38     -19.7269      1.00000
     39     -19.7050      1.00000
     40     -19.3062      1.00000
     41     -19.2102      1.00000
     42     -17.4480      1.00000
     43     -17.3940      1.00000
     44     -17.3826      1.00000
     45     -17.3607      1.00000
     46     -16.9114      1.00000
     47     -16.8493      1.00000
     48     -16.8385      1.00000
     49     -16.8191      1.00000
     50     -16.8125      1.00000
     51     -16.7958      1.00000
     52     -16.4182      1.00000
     53     -16.3228      1.00000
     54     -14.7587      1.00000
     55     -14.6386      1.00000
     56     -14.6025      1.00000
     57     -14.5615      1.00000
     58     -14.0909      1.00000
     59     -13.9578      1.00000
     60     -13.3386      1.00000
     61     -13.3077      1.00000
     62     -13.2941      1.00000
     63     -13.2697      1.00000
     64     -12.8818      1.00000
     65     -12.8764      1.00000
     66     -12.7813      1.00000
     67     -12.5563      1.00000
     68     -12.4882      1.00000
     69     -12.4311      1.00000
     70     -12.0613      1.00000
     71     -11.9951      1.00000
     72     -11.9186      1.00000
     73     -11.9051      1.00000
     74     -11.8668      1.00000
     75     -11.7356      1.00000
     76     -11.4734      1.00000
     77     -11.3574      1.00000
     78     -11.3001      1.00000
     79     -11.0331      1.00000
     80     -10.9756      1.00000
     81     -10.9006      1.00000
     82     -10.8836      1.00000
     83     -10.6351      1.00000
     84     -10.6013      1.00000
     85     -10.5755      1.00000
     86     -10.5165      1.00000
     87     -10.4917      1.00000
     88     -10.3880      1.00000
     89     -10.3088      1.00000
     90     -10.2267      1.00000
     91     -10.1948      1.00000
     92     -10.1065      1.00000
     93     -10.0820      1.00000
     94     -10.0581      1.00000
     95     -10.0037      1.00000
     96      -9.9416      1.00000
     97      -9.8930      1.00000
     98      -9.8609      1.00000
     99      -9.6963      1.00000
    100      -9.6110      1.00000
    101      -9.5201      1.00000
    102      -9.4592      1.00000
    103      -9.4137      1.00000
    104      -9.3907      1.00000
    105      -9.2948      1.00000
    106      -9.2810      1.00000
    107      -9.1387      1.00000
    108      -9.1231      1.00000
    109      -9.1063      1.00000
    110      -9.0990      1.00000
    111      -9.0860      1.00000
    112      -9.0772      1.00000
    113      -9.0645      1.00000
    114      -9.0401      1.00000
    115      -9.0189      1.00000
    116      -9.0031      1.00000
    117      -8.9486      1.00000
    118      -8.9269      1.00000
    119      -8.9119      1.00000
    120      -8.8201      1.00000
    121      -8.7031      1.00000
    122      -8.6635      1.00000
    123      -8.5828      1.00000
    124      -8.5677      1.00000
    125      -8.5490      1.00000
    126      -8.5446      1.00000
    127      -8.5365      1.00000
    128      -8.5202      1.00000
    129      -8.4983      1.00000
    130      -8.4430      1.00000
    131      -8.3649      1.00000
    132      -8.2788      1.00000
    133      -8.1313      1.00000
    134      -8.0992      1.00000
    135      -8.0351      1.00000
    136      -7.9463      1.00000
    137      -7.7581      1.00000
    138      -7.7078      1.00000
    139      -7.6253      1.00000
    140      -7.5926      1.00000
    141      -7.5190      1.00000
    142      -7.3706      1.00000
    143      -7.2481      1.00000
    144      -7.2115      1.00000
    145      -7.1398      1.00000
    146      -7.1119      1.00000
    147      -7.0922      1.00000
    148      -7.0768      1.00000
    149      -6.8437      1.00000
    150      -6.7809      1.00000
    151      -6.7024      1.00000
    152      -6.6095      1.00000
    153      -6.5216      1.00000
    154      -6.4926      1.00000
    155      -6.4783      1.00000
    156      -6.4503      1.00000
    157      -6.3680      1.00000
    158      -6.3447      1.00000
    159      -6.2401      1.00000
    160      -6.1589      1.00000
    161      -6.0598      1.00000
    162      -5.9721      1.00000
    163      -5.8894      1.00000
    164      -5.7913      1.00000
    165      -5.7799      1.00000
    166      -5.7330      1.00000
    167      -5.6969      1.00000
    168      -5.6080      1.00000
    169      -5.5650      1.00000
    170      -5.4581      1.00000
    171      -5.4208      1.00000
    172      -5.3824      1.00000
    173      -5.3418      1.00000
    174      -5.3074      1.00000
    175      -5.2696      1.00000
    176      -5.2006      1.00000
    177      -5.1740      1.00000
    178      -5.1292      1.00000
    179      -5.0869      1.00000
    180      -5.0710      1.00000
    181      -5.0548      1.00000
    182      -5.0322      1.00000
    183      -4.9295      1.00000
    184      -4.8994      1.00000
    185      -4.8275      1.00000
    186      -4.8061      1.00000
    187      -4.7801      1.00000
    188      -4.7746      1.00000
    189      -4.7565      1.00000
    190      -4.7349      1.00000
    191      -4.7206      1.00000
    192      -4.7085      1.00000
    193      -4.6960      1.00000
    194      -4.6874      1.00000
    195      -4.6535      1.00000
    196      -4.6263      1.00000
    197      -4.6078      1.00000
    198      -4.5488      1.00000
    199      -4.4863      1.00000
    200      -4.3930      1.00000
    201      -4.3624      1.00000
    202      -4.3301      1.00000
    203      -4.2496      1.00000
    204      -4.2218      1.00000
    205      -4.1550      1.00000
    206      -4.0888      1.00000
    207      -1.8697      0.00000
    208      -1.8079      0.00000
    209      -1.7084      0.00000
    210      -1.3096      0.00000
    211      -1.0525      0.00000
    212      -1.0020      0.00000
    213      -0.8675      0.00000
    214      -0.5867      0.00000
    215      -0.5106      0.00000
    216      -0.3492      0.00000
    217      -0.3096      0.00000
    218      -0.2388      0.00000
    219       0.0762      0.00000
    220       0.1960      0.00000
    221       0.3368      0.00000
    222       0.4147      0.00000
    223       0.4267      0.00000
    224       0.4753      0.00000
    225       0.5018      0.00000
    226       0.8160      0.00000
    227       0.8326      0.00000
    228       0.8377      0.00000
    229       0.9090      0.00000
    230       0.9250      0.00000
    231       0.9543      0.00000
    232       0.9986      0.00000
    233       1.2870      0.00000
    234       1.3100      0.00000
    235       1.3878      0.00000
    236       1.4843      0.00000
    237       1.6038      0.00000
    238       1.6500      0.00000
    239       1.8023      0.00000
    240       1.8205      0.00000
    241       1.9463      0.00000
    242       1.9611      0.00000
    243       1.9918      0.00000
    244       2.1078      0.00000
    245       2.2122      0.00000
    246       2.2497      0.00000
    247       2.2783      0.00000
    248       2.3083      0.00000
    249       2.3596      0.00000
    250       2.4386      0.00000
    251       2.5017      0.00000
    252       2.5790      0.00000
    253       2.6002      0.00000
    254       2.6250      0.00000
    255       2.6386      0.00000
    256       2.6964      0.00000
    257       2.7036      0.00000
    258       2.7494      0.00000
    259       2.8076      0.00000
    260       2.8597      0.00000
    261       3.0451      0.00000
    262       3.1143      0.00000
    263       3.2434      0.00000
    264       3.2549      0.00000

 k-point     2 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -68.0363      1.00000
      2     -66.2070      1.00000
      3     -42.5655      1.00000
      4     -41.5223      1.00000
      5     -41.5124      1.00000
      6     -40.4482      1.00000
      7     -40.4276      1.00000
      8     -39.4154      1.00000
      9     -25.3931      1.00000
     10     -25.2780      1.00000
     11     -25.2049      1.00000
     12     -25.1871      1.00000
     13     -25.1360      1.00000
     14     -25.1268      1.00000
     15     -25.1200      1.00000
     16     -25.0593      1.00000
     17     -24.5456      1.00000
     18     -24.5340      1.00000
     19     -24.4149      1.00000
     20     -24.4009      1.00000
     21     -23.1581      1.00000
     22     -23.1258      1.00000
     23     -23.0804      1.00000
     24     -23.0305      1.00000
     25     -22.9506      1.00000
     26     -22.9122      1.00000
     27     -22.8911      1.00000
     28     -22.8847      1.00000
     29     -22.8678      1.00000
     30     -22.8494      1.00000
     31     -22.6185      1.00000
     32     -22.2510      1.00000
     33     -22.2314      1.00000
     34     -22.1355      1.00000
     35     -22.1064      1.00000
     36     -19.7639      1.00000
     37     -19.7417      1.00000
     38     -19.7269      1.00000
     39     -19.7051      1.00000
     40     -19.3063      1.00000
     41     -19.2102      1.00000
     42     -17.4460      1.00000
     43     -17.3952      1.00000
     44     -17.3823      1.00000
     45     -17.3619      1.00000
     46     -16.9114      1.00000
     47     -16.8492      1.00000
     48     -16.8385      1.00000
     49     -16.8192      1.00000
     50     -16.8126      1.00000
     51     -16.7959      1.00000
     52     -16.4182      1.00000
     53     -16.3228      1.00000
     54     -14.7315      1.00000
     55     -14.6637      1.00000
     56     -14.5998      1.00000
     57     -14.5690      1.00000
     58     -14.0919      1.00000
     59     -13.9588      1.00000
     60     -13.3357      1.00000
     61     -13.3139      1.00000
     62     -13.2944      1.00000
     63     -13.2734      1.00000
     64     -12.8776      1.00000
     65     -12.7862      1.00000
     66     -12.7502      1.00000
     67     -12.6684      1.00000
     68     -12.5061      1.00000
     69     -12.4594      1.00000
     70     -12.0100      1.00000
     71     -11.9669      1.00000
     72     -11.9422      1.00000
     73     -11.9034      1.00000
     74     -11.8809      1.00000
     75     -11.7344      1.00000
     76     -11.4751      1.00000
     77     -11.3587      1.00000
     78     -11.2399      1.00000
     79     -11.1114      1.00000
     80     -11.0150      1.00000
     81     -10.9537      1.00000
     82     -10.7637      1.00000
     83     -10.6630      1.00000
     84     -10.5961      1.00000
     85     -10.5237      1.00000
     86     -10.4714      1.00000
     87     -10.4420      1.00000
     88     -10.4046      1.00000
     89     -10.3765      1.00000
     90     -10.2725      1.00000
     91     -10.2240      1.00000
     92     -10.2163      1.00000
     93     -10.0318      1.00000
     94      -9.9862      1.00000
     95      -9.9700      1.00000
     96      -9.9360      1.00000
     97      -9.8725      1.00000
     98      -9.8339      1.00000
     99      -9.7595      1.00000
    100      -9.5862      1.00000
    101      -9.5475      1.00000
    102      -9.4919      1.00000
    103      -9.4629      1.00000
    104      -9.3619      1.00000
    105      -9.2593      1.00000
    106      -9.2440      1.00000
    107      -9.1854      1.00000
    108      -9.1541      1.00000
    109      -9.1060      1.00000
    110      -9.0859      1.00000
    111      -9.0805      1.00000
    112      -9.0495      1.00000
    113      -9.0473      1.00000
    114      -9.0327      1.00000
    115      -9.0159      1.00000
    116      -9.0016      1.00000
    117      -8.9671      1.00000
    118      -8.9330      1.00000
    119      -8.8878      1.00000
    120      -8.8355      1.00000
    121      -8.7047      1.00000
    122      -8.6637      1.00000
    123      -8.5804      1.00000
    124      -8.5612      1.00000
    125      -8.5535      1.00000
    126      -8.5464      1.00000
    127      -8.5380      1.00000
    128      -8.5234      1.00000
    129      -8.4996      1.00000
    130      -8.4451      1.00000
    131      -8.3658      1.00000
    132      -8.2763      1.00000
    133      -8.1325      1.00000
    134      -8.0467      1.00000
    135      -8.0328      1.00000
    136      -7.9805      1.00000
    137      -7.8360      1.00000
    138      -7.7225      1.00000
    139      -7.6272      1.00000
    140      -7.5973      1.00000
    141      -7.3452      1.00000
    142      -7.3329      1.00000
    143      -7.2966      1.00000
    144      -7.2500      1.00000
    145      -7.1575      1.00000
    146      -7.1404      1.00000
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 k-point     3 :       0.0000    0.5000   -0.0000
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      2     -66.2070      1.00000
      3     -42.5655      1.00000
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      5     -41.5124      1.00000
      6     -40.4482      1.00000
      7     -40.4276      1.00000
      8     -39.4154      1.00000
      9     -25.3931      1.00000
     10     -25.2780      1.00000
     11     -25.2050      1.00000
     12     -25.1871      1.00000
     13     -25.1359      1.00000
     14     -25.1269      1.00000
     15     -25.1199      1.00000
     16     -25.0593      1.00000
     17     -24.5456      1.00000
     18     -24.5340      1.00000
     19     -24.4149      1.00000
     20     -24.4009      1.00000
     21     -23.1581      1.00000
     22     -23.1258      1.00000
     23     -23.0804      1.00000
     24     -23.0305      1.00000
     25     -22.9506      1.00000
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     27     -22.8911      1.00000
     28     -22.8847      1.00000
     29     -22.8678      1.00000
     30     -22.8494      1.00000
     31     -22.6185      1.00000
     32     -22.2510      1.00000
     33     -22.2314      1.00000
     34     -22.1355      1.00000
     35     -22.1064      1.00000
     36     -19.7640      1.00000
     37     -19.7416      1.00000
     38     -19.7269      1.00000
     39     -19.7050      1.00000
     40     -19.3063      1.00000
     41     -19.2102      1.00000
     42     -17.4479      1.00000
     43     -17.3940      1.00000
     44     -17.3826      1.00000
     45     -17.3607      1.00000
     46     -16.9114      1.00000
     47     -16.8493      1.00000
     48     -16.8385      1.00000
     49     -16.8191      1.00000
     50     -16.8126      1.00000
     51     -16.7960      1.00000
     52     -16.4182      1.00000
     53     -16.3229      1.00000
     54     -14.7574      1.00000
     55     -14.6384      1.00000
     56     -14.6024      1.00000
     57     -14.5609      1.00000
     58     -14.0934      1.00000
     59     -13.9601      1.00000
     60     -13.3391      1.00000
     61     -13.3078      1.00000
     62     -13.2942      1.00000
     63     -13.2697      1.00000
     64     -12.8782      1.00000
     65     -12.8727      1.00000
     66     -12.7830      1.00000
     67     -12.5542      1.00000
     68     -12.4852      1.00000
     69     -12.4237      1.00000
     70     -12.0956      1.00000
     71     -11.9689      1.00000
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     85     -10.5124      1.00000
     86     -10.5032      1.00000
     87     -10.4190      1.00000
     88     -10.3694      1.00000
     89     -10.3601      1.00000
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     95      -9.9768      1.00000
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    263       3.0923      0.00000
    264       3.2278      0.00000

 k-point     4 :       0.5000    0.5000   -0.0000
  band No.  band energies     occupation 
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      2     -66.2070      1.00000
      3     -42.5655      1.00000
      4     -41.5223      1.00000
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     10     -25.2780      1.00000
     11     -25.2049      1.00000
     12     -25.1871      1.00000
     13     -25.1360      1.00000
     14     -25.1268      1.00000
     15     -25.1200      1.00000
     16     -25.0593      1.00000
     17     -24.5456      1.00000
     18     -24.5340      1.00000
     19     -24.4149      1.00000
     20     -24.4009      1.00000
     21     -23.1581      1.00000
     22     -23.1258      1.00000
     23     -23.0804      1.00000
     24     -23.0305      1.00000
     25     -22.9506      1.00000
     26     -22.9122      1.00000
     27     -22.8911      1.00000
     28     -22.8847      1.00000
     29     -22.8678      1.00000
     30     -22.8494      1.00000
     31     -22.6185      1.00000
     32     -22.2510      1.00000
     33     -22.2314      1.00000
     34     -22.1355      1.00000
     35     -22.1064      1.00000
     36     -19.7639      1.00000
     37     -19.7417      1.00000
     38     -19.7269      1.00000
     39     -19.7051      1.00000
     40     -19.3062      1.00000
     41     -19.2102      1.00000
     42     -17.4460      1.00000
     43     -17.3952      1.00000
     44     -17.3823      1.00000
     45     -17.3619      1.00000
     46     -16.9114      1.00000
     47     -16.8493      1.00000
     48     -16.8385      1.00000
     49     -16.8192      1.00000
     50     -16.8124      1.00000
     51     -16.7961      1.00000
     52     -16.4182      1.00000
     53     -16.3229      1.00000
     54     -14.7323      1.00000
     55     -14.6628      1.00000
     56     -14.6001      1.00000
     57     -14.5686      1.00000
     58     -14.0920      1.00000
     59     -13.9589      1.00000
     60     -13.3356      1.00000
     61     -13.3140      1.00000
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     65     -12.7828      1.00000
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     69     -12.4560      1.00000
     70     -12.0071      1.00000
     71     -11.9790      1.00000
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     87     -10.4425      1.00000
     88     -10.4066      1.00000
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    202      -4.3307      1.00000
    203      -4.2500      1.00000
    204      -4.2233      1.00000
    205      -4.1559      1.00000
    206      -4.0890      1.00000
    207      -1.8717      0.00000
    208      -1.7377      0.00000
    209      -1.6666      0.00000
    210      -1.5456      0.00000
    211      -0.9712      0.00000
    212      -0.9169      0.00000
    213      -0.7856      0.00000
    214      -0.6469      0.00000
    215      -0.5694      0.00000
    216      -0.3677      0.00000
    217      -0.3285      0.00000
    218      -0.2176      0.00000
    219       0.0713      0.00000
    220       0.1957      0.00000
    221       0.3404      0.00000
    222       0.4361      0.00000
    223       0.4384      0.00000
    224       0.4522      0.00000
    225       0.4854      0.00000
    226       0.8289      0.00000
    227       0.8339      0.00000
    228       0.9050      0.00000
    229       0.9211      0.00000
    230       0.9331      0.00000
    231       0.9927      0.00000
    232       1.1537      0.00000
    233       1.2195      0.00000
    234       1.2746      0.00000
    235       1.2940      0.00000
    236       1.5331      0.00000
    237       1.5710      0.00000
    238       1.6218      0.00000
    239       1.6498      0.00000
    240       1.6796      0.00000
    241       1.7361      0.00000
    242       1.9092      0.00000
    243       2.0150      0.00000
    244       2.0777      0.00000
    245       2.1109      0.00000
    246       2.1442      0.00000
    247       2.2626      0.00000
    248       2.4635      0.00000
    249       2.5334      0.00000
    250       2.5727      0.00000
    251       2.6230      0.00000
    252       2.6704      0.00000
    253       2.7028      0.00000
    254       2.7184      0.00000
    255       2.7412      0.00000
    256       2.8273      0.00000
    257       2.9264      0.00000
    258       2.9487      0.00000
    259       2.9593      0.00000
    260       3.0130      0.00000
    261       3.0285      0.00000
    262       3.1079      0.00000
    263       3.1250      0.00000
    264       3.2143      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
  3.018   9.744   0.001   0.000   0.004   0.003   0.001   0.012
  9.744  31.230   0.006   0.002   0.022   0.013   0.004   0.046
  0.001   0.006   6.840   0.000   0.004  10.311   0.000   0.008
  0.000   0.002   0.000   6.839   0.000   0.000  10.310   0.001
  0.004   0.022   0.004   0.000   6.845   0.008   0.001  10.321
  0.003   0.013  10.311   0.000   0.008  14.589   0.001   0.013
  0.001   0.004   0.000  10.310   0.001   0.001  14.587   0.001
  0.012   0.046   0.008   0.001  10.321   0.013   0.001  14.607
  0.004   0.011   0.015  -0.000   0.005   0.017  -0.000   0.006
  0.000   0.001   0.001   0.003  -0.000   0.001   0.004  -0.000
 -0.002  -0.006  -0.003   0.002  -0.009  -0.004   0.002  -0.010
  0.000   0.001  -0.000   0.014   0.001  -0.000   0.016   0.001
  0.003   0.008  -0.003  -0.000   0.015  -0.004  -0.000   0.017
 pseudopotential strength for first ion, spin component:           2
  3.018   9.744   0.001   0.000   0.004   0.003   0.001   0.012
  9.744  31.229   0.006   0.002   0.022   0.013   0.004   0.046
  0.001   0.006   6.840   0.000   0.004  10.311   0.000   0.008
  0.000   0.002   0.000   6.839   0.000   0.000  10.309   0.001
  0.004   0.022   0.004   0.000   6.845   0.008   0.001  10.321
  0.003   0.013  10.311   0.000   0.008  14.589   0.001   0.013
  0.001   0.004   0.000  10.309   0.001   0.001  14.587   0.001
  0.012   0.046   0.008   0.001  10.321   0.013   0.001  14.606
  0.004   0.011   0.015  -0.000   0.005   0.017  -0.000   0.006
  0.000   0.001   0.001   0.003  -0.000   0.001   0.004  -0.000
 -0.002  -0.006  -0.003   0.002  -0.009  -0.004   0.002  -0.010
  0.000   0.001  -0.000   0.014   0.001  -0.000   0.016   0.001
  0.003   0.008  -0.003  -0.000   0.015  -0.004  -0.000   0.017
 total augmentation occupancy for first ion, spin component:           1
  0.922  -0.044  -0.022  -0.007  -0.077   0.003   0.001   0.010  -0.037  -0.007   0.022  -0.012  -0.026
 -0.044   0.002   0.001   0.000   0.003  -0.000  -0.000  -0.000   0.001   0.000  -0.001   0.001   0.001
 -0.022   0.001   0.115  -0.004  -0.022  -0.013   0.000   0.002  -0.016  -0.003   0.013   0.006  -0.009
 -0.007   0.000  -0.004   0.125  -0.007   0.000  -0.014   0.001   0.005   0.009  -0.004  -0.005   0.004
 -0.077   0.003  -0.022  -0.007   0.084   0.002   0.001  -0.009  -0.024   0.006   0.013   0.005  -0.012
  0.003  -0.000  -0.013   0.000   0.002   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   0.000  -0.000
  0.010  -0.000   0.002   0.001  -0.009  -0.000  -0.000   0.001   0.003  -0.001  -0.001  -0.001   0.001
 -0.037   0.001  -0.016   0.005  -0.024   0.002  -0.001   0.003   0.027  -0.002  -0.010  -0.004   0.009
 -0.007   0.000  -0.003   0.009   0.006   0.000  -0.001  -0.001  -0.002   0.049   0.003  -0.023  -0.001
  0.022  -0.001   0.013  -0.004   0.013  -0.001   0.000  -0.001  -0.010   0.003   0.017   0.001  -0.004
 -0.012   0.001   0.006  -0.005   0.005  -0.001   0.000  -0.001  -0.004  -0.023   0.001   0.022  -0.002
 -0.026   0.001  -0.009   0.004  -0.012   0.001  -0.000   0.001   0.009  -0.001  -0.004  -0.002   0.013
 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        0.134   0.160   0.070   0.364
  3        0.135   0.161   0.070   0.366
  4        0.136   0.162   0.071   0.369
  5        2.216   6.217   2.965  11.398
  6        2.262   6.308   2.866  11.436
  7        0.642   0.047   0.000   0.689
  8        0.643   0.047   0.000   0.689
  9        0.641   0.047   0.000   0.688
 10        0.642   0.047   0.000   0.689
 11        0.642   0.047   0.000   0.689
 12        0.641   0.047   0.000   0.688
 13        0.641   0.047   0.000   0.688
 14        0.641   0.047   0.000   0.688
 15        0.642   0.047   0.000   0.689
 16        0.641   0.047   0.000   0.688
 17        0.642   0.047   0.000   0.689
 18        0.642   0.047   0.000   0.689
 19        0.641   0.047   0.000   0.688
 20        0.642   0.047   0.000   0.689
 21        0.641   0.047   0.000   0.688
 22        0.642   0.047   0.000   0.689
 23        0.642   0.047   0.000   0.689
 24        0.641   0.047   0.000   0.688
 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   0.689
 28        0.641   0.047   0.000   0.688
 29        0.644   0.047   0.000   0.690
 30        0.642   0.047   0.000   0.689
 31        0.613   0.121   0.000   0.734
 32        0.615   0.121   0.000   0.736
 33        0.607   0.120   0.000   0.727
 34        0.872   1.769   0.000   2.641
 35        0.871   1.769   0.000   2.641
 36        0.871   1.768   0.000   2.639
 37        0.871   1.769   0.000   2.640
 38        0.872   1.770   0.000   2.641
 39        0.872   1.769   0.000   2.641
 40        0.872   1.770   0.000   2.642
 41        0.871   1.769   0.000   2.640
 42        0.871   1.769   0.000   2.641
 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   2.641
 46        0.871   1.769   0.000   2.639
 47        0.871   1.770   0.000   2.641
 48        0.872   1.770   0.000   2.642
 49        0.871   1.768   0.000   2.639
 50        0.872   1.770   0.000   2.641
 51        0.872   1.769   0.000   2.641
 52        0.871   1.768   0.000   2.639
 53        0.871   1.769   0.000   2.641
 54        0.871   1.770   0.000   2.641
 55        0.871   1.769   0.000   2.640
 56        0.871   1.770   0.000   2.641
 57        0.872   1.770   0.000   2.641
 58        0.862   1.691   0.000   2.552
 59        0.867   1.771   0.000   2.639
 60        0.860   1.692   0.000   2.552
 61        0.868   1.770   0.000   2.638
 62        0.862   1.690   0.000   2.552
 63        0.867   1.772   0.000   2.639
 64        0.860   1.692   0.000   2.552
 65        0.867   1.769   0.000   2.636
 66        0.861   1.692   0.000   2.553
 67        0.868   1.771   0.000   2.639
 68        0.861   1.692   0.000   2.553
 69        0.868   1.768   0.000   2.636
 70        0.861   1.696   0.000   2.558
 71        0.867   1.773   0.000   2.640
 72        0.862   1.696   0.000   2.558
 73        0.867   1.770   0.000   2.637
 74        0.861   1.694   0.000   2.555
 75        0.868   1.770   0.000   2.638
 76        0.861   1.685   0.000   2.546
 77        0.867   1.771   0.000   2.638
 78        0.861   1.686   0.000   2.547
 79        0.867   1.772   0.000   2.639
 80        0.860   1.688   0.000   2.548
 81        0.868   1.770   0.000   2.638
 82        1.567   3.580   0.000   5.148
 83        1.566   3.604   0.000   5.170
 84        1.571   3.601   0.000   5.173
 85        1.568   3.571   0.000   5.140
 86        1.567   3.599   0.000   5.166
 87        1.571   3.598   0.000   5.169
 88        1.573   3.600   0.000   5.173
 89        1.567   3.582   0.000   5.149
 90        1.567   3.603   0.000   5.170
 91        1.571   3.593   0.000   5.164
 92        1.567   3.574   0.000   5.141
 93        1.566   3.597   0.000   5.163
 94        1.567   3.581   0.000   5.149
 95        1.567   3.604   0.000   5.170
 96        1.572   3.602   0.000   5.175
 97        1.567   3.573   0.000   5.140
 98        1.566   3.597   0.000   5.163
 99        1.571   3.594   0.000   5.165
100        1.571   3.601   0.000   5.172
101        1.567   3.580   0.000   5.147
102        1.566   3.605   0.000   5.171
103        1.571   3.596   0.000   5.167
104        1.567   3.572   0.000   5.139
105        1.567   3.599   0.000   5.166
106        1.559   3.626   0.000   5.185
107        1.560   3.614   0.000   5.174
108        1.573   3.530   0.000   5.103
------------------------------------------------
tot      106.247 195.633   6.112 307.991
 


 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        0.014   0.012   1.775   1.800
  6        0.007   0.007   0.937   0.951
  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        0.006   0.000   0.000   0.007
 32        0.000  -0.000   0.000   0.000
 33        0.001  -0.001   0.000   0.000
 34       -0.000  -0.001   0.000  -0.001
 35       -0.000  -0.000   0.000  -0.000
 36       -0.000  -0.000   0.000  -0.000
 37        0.000   0.001   0.000   0.001
 38        0.000   0.000   0.000   0.000
 39        0.000   0.001   0.000   0.001
 40        0.000   0.002   0.000   0.002
 41        0.000   0.001   0.000   0.001
 42        0.000   0.000   0.000   0.000
 43       -0.000   0.000   0.000   0.000
 44       -0.000   0.000   0.000  -0.000
 45        0.000  -0.000   0.000  -0.000
 46        0.000   0.002   0.000   0.002
 47        0.000   0.000   0.000   0.000
 48        0.000   0.001   0.000   0.001
 49       -0.000  -0.000   0.000  -0.000
 50        0.000  -0.000   0.000  -0.000
 51       -0.000   0.000   0.000   0.000
 52       -0.000  -0.000   0.000  -0.001
 53       -0.000  -0.000   0.000  -0.000
 54       -0.000  -0.000   0.000  -0.000
 55        0.000   0.002   0.000   0.002
 56        0.000   0.001   0.000   0.001
 57        0.000   0.000   0.000   0.000
 58        0.002   0.005   0.000   0.007
 59       -0.000   0.001   0.000   0.001
 60       -0.000  -0.000   0.000  -0.000
 61       -0.000   0.000   0.000   0.000
 62        0.002   0.005   0.000   0.007
 63       -0.000   0.000   0.000   0.000
 64        0.001   0.008   0.000   0.009
 65       -0.000  -0.001   0.000  -0.002
 66        0.000   0.000   0.000   0.000
 67       -0.000  -0.000   0.000  -0.000
 68        0.001   0.006   0.000   0.007
 69       -0.000  -0.001   0.000  -0.001
 70        0.001   0.011   0.000   0.011
 71       -0.000  -0.002   0.000  -0.003
 72        0.001   0.007   0.000   0.008
 73       -0.000  -0.002   0.000  -0.002
 74        0.000   0.000   0.000   0.000
 75       -0.000  -0.000   0.000  -0.000
 76        0.002   0.006   0.000   0.008
 77       -0.000   0.000   0.000   0.000
 78        0.002   0.007   0.000   0.008
 79       -0.000  -0.000   0.000  -0.000
 80        0.000   0.000   0.000   0.000
 81       -0.000  -0.000   0.000  -0.000
 82        0.000  -0.011   0.000  -0.011
 83        0.000  -0.000   0.000  -0.000
 84        0.000   0.001   0.000   0.001
 85       -0.001  -0.009   0.000  -0.009
 86        0.000  -0.001   0.000  -0.001
 87        0.000   0.007   0.000   0.007
 88        0.000   0.012   0.000   0.012
 89       -0.000  -0.004   0.000  -0.004
 90        0.000  -0.000   0.000  -0.000
 91        0.000   0.006   0.000   0.006
 92        0.000  -0.015   0.000  -0.015
 93        0.000  -0.001   0.000  -0.001
 94       -0.001  -0.013   0.000  -0.013
 95        0.000  -0.000   0.000  -0.000
 96        0.000   0.008   0.000   0.008
 97        0.000  -0.015   0.000  -0.015
 98        0.000  -0.001   0.000  -0.001
 99        0.000   0.006   0.000   0.006
100        0.000   0.001   0.000   0.001
101        0.000  -0.011   0.000  -0.011
102        0.000  -0.000   0.000  -0.000
103        0.000   0.010   0.000   0.010
104       -0.000  -0.003   0.000  -0.003
105        0.000  -0.000   0.000  -0.000
106       -0.000   0.005   0.000   0.005
107       -0.000  -0.010   0.000  -0.011
108       -0.001  -0.042   0.000  -0.043
------------------------------------------------
tot        0.033  -0.001   2.713   2.744
 
    FORLOC:  cpu time    0.1493: real time    0.1494
    FORNL :  cpu time   32.5330: real time   32.5346
    STRESS:  cpu time   71.3021: real time   71.3065
    FORCOR:  cpu time    1.5998: real time    1.6003
    OFIELD:  cpu time    0.0152: real time    0.0151

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -5.88014

 E6    (eV) :    -4.0516
 E8    (eV) :    -1.8285
 % E8        : 31.10
    FORVDW:  cpu time    2.7294: real time    2.7300

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   261.10168   261.10168   261.10168
  Ewald    2236.48374   395.06813 14641.29647    85.52277   160.36709   -74.90467
  Hartree  9301.70794  7505.89730 20862.53320    44.20788   121.82999   -32.81502
  E(xc)   -1781.57427 -1782.34474 -1781.98546     0.14421     0.15346    -0.21034
  Local  -16566.01782-12923.39425-40647.16629  -120.84794  -283.28624    97.70821
  n-local  -947.49830  -944.88132  -940.39974     1.23116    -1.09402     0.55740
  augment   312.77136   312.84962   320.74779    -1.57061     0.63504     0.52317
  Kinetic  7184.14827  7178.28865  7285.37379    -8.71218     1.56737     8.84373
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.14607    -3.12011    -4.03235     0.00254     0.01337     0.00408
  -------------------------------------------------------------------------------------
  Total      -2.02349    -0.53506    -2.53093    -0.02217     0.18606    -0.29345
  in kB      -1.04344    -0.27591    -1.30511    -0.01143     0.09594    -0.15132
  external pressure =       -0.87 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
 -----------------------------------------------------------------------------------------------
   -.113E+03 -.841E+02 0.572E+01   0.111E+03 0.834E+02 -.589E+01   0.279E+01 0.851E+00 0.189E+00
   0.112E+03 -.843E+02 0.623E+01   -.110E+03 0.837E+02 -.639E+01   -.277E+01 0.862E+00 0.181E+00
   0.106E+03 0.881E+02 -.411E+01   -.104E+03 -.875E+02 0.422E+01   -.219E+01 -.728E+00 -.123E+00
   -.108E+03 0.872E+02 -.337E+01   0.106E+03 -.865E+02 0.353E+01   0.220E+01 -.871E+00 -.185E+00
   -.802E+00 0.763E+03 0.301E+02   0.793E+00 -.756E+03 -.299E+02   -.250E-04 -.770E+01 -.244E+00
   0.195E+02 -.526E+03 -.410E+02   -.188E+02 0.526E+03 0.405E+02   -.702E+00 0.296E+00 0.491E+00
   0.378E+02 0.826E+02 -.107E+02   -.417E+02 -.861E+02 0.135E+02   0.389E+01 0.342E+01 -.280E+01
   -.892E+02 -.413E+01 -.130E+02   0.942E+02 0.249E+01 0.156E+02   -.498E+01 0.165E+01 -.262E+01
   0.470E+02 -.792E+02 -.113E+02   -.481E+02 0.845E+02 0.138E+02   0.113E+01 -.525E+01 -.244E+01
   -.328E+02 -.831E+02 -.394E+01   0.366E+02 0.867E+02 0.673E+01   -.378E+01 -.355E+01 -.279E+01
   0.890E+02 0.374E+01 -.104E+02   -.940E+02 -.201E+01 0.130E+02   0.497E+01 -.173E+01 -.259E+01
   -.500E+02 0.788E+02 -.101E+02   0.512E+02 -.839E+02 0.128E+02   -.116E+01 0.514E+01 -.266E+01
   0.485E+02 0.804E+02 0.738E+01   -.496E+02 -.857E+02 -.980E+01   0.112E+01 0.527E+01 0.243E+01
   0.351E+02 -.807E+02 0.143E+01   -.391E+02 0.841E+02 -.413E+01   0.400E+01 -.337E+01 0.270E+01
   -.889E+02 0.416E+01 0.114E+02   0.939E+02 -.247E+01 -.140E+02   -.496E+01 -.169E+01 0.265E+01
   -.474E+02 -.790E+02 0.124E+02   0.486E+02 0.842E+02 -.150E+02   -.116E+01 -.517E+01 0.258E+01
   -.379E+02 0.835E+02 0.991E+01   0.417E+02 -.870E+02 -.126E+02   -.381E+01 0.357E+01 0.271E+01
   0.891E+02 -.390E+01 0.129E+02   -.941E+02 0.217E+01 -.155E+02   0.496E+01 0.174E+01 0.260E+01
   -.338E+02 -.816E+02 0.339E+01   0.377E+02 0.851E+02 -.617E+01   -.389E+01 -.344E+01 0.278E+01
   0.890E+02 0.457E+01 0.108E+02   -.940E+02 -.293E+01 -.134E+02   0.498E+01 -.165E+01 0.262E+01
   -.492E+02 0.797E+02 0.802E+01   0.504E+02 -.849E+02 -.105E+02   -.115E+01 0.523E+01 0.248E+01
   0.373E+02 0.837E+02 0.110E+02   -.411E+02 -.873E+02 -.137E+02   0.376E+01 0.357E+01 0.278E+01
   -.893E+02 -.384E+01 0.125E+02   0.943E+02 0.211E+01 -.151E+02   -.498E+01 0.173E+01 0.258E+01
   0.483E+02 -.786E+02 0.136E+02   -.495E+02 0.837E+02 -.163E+02   0.117E+01 -.513E+01 0.266E+01
   -.466E+02 -.795E+02 -.107E+02   0.477E+02 0.847E+02 0.131E+02   -.112E+01 -.526E+01 -.242E+01
   -.391E+02 0.819E+02 -.959E+01   0.430E+02 -.852E+02 0.123E+02   -.397E+01 0.339E+01 -.272E+01
   0.890E+02 -.387E+01 -.131E+02   -.939E+02 0.218E+01 0.158E+02   0.495E+01 0.169E+01 -.265E+01
   0.494E+02 0.796E+02 -.930E+01   -.506E+02 -.848E+02 0.119E+02   0.114E+01 0.518E+01 -.258E+01
   0.350E+02 -.822E+02 -.169E+01   -.388E+02 0.857E+02 0.433E+01   0.387E+01 -.351E+01 -.265E+01
   -.893E+02 0.368E+01 -.109E+02   0.943E+02 -.194E+01 0.135E+02   -.497E+01 -.174E+01 -.261E+01
   -.732E-01 -.310E+02 -.115E+03   0.710E-01 0.320E+02 0.123E+03   0.158E-02 -.998E+00 -.809E+01
   -.898E-01 0.342E+02 0.116E+03   0.762E-01 -.347E+02 -.124E+03   0.129E-01 0.513E+00 0.817E+01
   -.694E+02 -.129E+03 0.481E+02   0.752E+02 0.133E+03 -.525E+02   -.579E+01 -.389E+01 0.443E+01
   0.756E+02 0.185E+03 -.926E+01   -.768E+02 -.186E+03 0.993E+01   0.121E+01 0.127E+01 -.664E+00
   -.196E+03 -.185E+02 -.132E+02   0.198E+03 0.181E+02 0.138E+02   -.156E+01 0.399E+00 -.592E+00
   0.109E+03 -.169E+03 -.126E+02   -.109E+03 0.171E+03 0.132E+02   0.564E+00 -.180E+01 -.553E+00
   -.606E+02 -.183E+03 0.100E+02   0.618E+02 0.184E+03 -.937E+01   -.120E+01 -.133E+01 -.642E+00
   0.196E+03 0.187E+02 -.435E+01   -.197E+03 -.183E+02 0.496E+01   0.158E+01 -.425E+00 -.605E+00
   -.122E+03 0.170E+03 -.134E+01   0.122E+03 -.172E+03 0.205E+01   -.582E+00 0.181E+01 -.702E+00
   0.118E+03 0.174E+03 -.429E+01   -.119E+03 -.176E+03 0.374E+01   0.624E+00 0.187E+01 0.545E+00
   0.661E+02 -.178E+03 -.146E+02   -.674E+02 0.179E+03 0.141E+02   0.129E+01 -.127E+01 0.577E+00
   -.195E+03 0.196E+02 0.641E+01   0.197E+03 -.191E+02 -.704E+01   -.158E+01 -.421E+00 0.627E+00
   -.109E+03 -.168E+03 0.137E+02   0.110E+03 0.170E+03 -.144E+02   -.585E+00 -.178E+01 0.598E+00
   -.762E+02 0.187E+03 0.689E+01   0.773E+02 -.188E+03 -.746E+01   -.114E+01 0.131E+01 0.566E+00
   0.196E+03 -.187E+02 0.130E+02   -.197E+03 0.183E+02 -.136E+02   0.158E+01 0.421E+00 0.603E+00
   -.633E+02 -.180E+03 -.106E+02   0.646E+02 0.181E+03 0.100E+02   -.123E+01 -.137E+01 0.587E+00
   0.195E+03 0.204E+02 0.544E+01   -.197E+03 -.200E+02 -.606E+01   0.157E+01 -.404E+00 0.613E+00
   -.120E+03 0.172E+03 -.319E+01   0.120E+03 -.174E+03 0.254E+01   -.631E+00 0.181E+01 0.636E+00
   0.752E+02 0.187E+03 0.885E+01   -.764E+02 -.189E+03 -.945E+01   0.114E+01 0.129E+01 0.592E+00
   -.196E+03 -.186E+02 0.122E+02   0.198E+03 0.182E+02 -.128E+02   -.159E+01 0.419E+00 0.596E+00
   0.112E+03 -.167E+03 0.166E+02   -.112E+03 0.169E+03 -.173E+02   0.576E+00 -.176E+01 0.657E+00
   -.108E+03 -.170E+03 -.110E+02   0.108E+03 0.172E+03 0.116E+02   -.559E+00 -.184E+01 -.584E+00
   -.786E+02 0.183E+03 -.688E+01   0.798E+02 -.184E+03 0.749E+01   -.119E+01 0.126E+01 -.606E+00
   0.195E+03 -.178E+02 -.136E+02   -.197E+03 0.174E+02 0.142E+02   0.156E+01 0.412E+00 -.613E+00
   0.121E+03 0.172E+03 0.327E+00   -.121E+03 -.174E+03 0.326E+00   0.580E+00 0.179E+01 -.646E+00
   0.647E+02 -.182E+03 0.135E+02   -.658E+02 0.183E+03 -.129E+02   0.110E+01 -.115E+01 -.538E+00
   -.196E+03 0.186E+02 -.536E+01   0.198E+03 -.182E+02 0.599E+01   -.161E+01 -.434E+00 -.618E+00
   -.163E+03 0.580E+02 0.139E+03   0.166E+03 -.595E+02 -.144E+03   -.283E+01 0.153E+01 0.481E+01
   -.608E+02 0.243E+02 0.305E+02   0.612E+02 -.246E+02 -.310E+02   -.333E+00 0.218E+00 0.536E+00
   -.110E+01 -.163E+03 0.101E+03   0.111E+01 0.166E+03 -.105E+03   -.854E-02 -.310E+01 0.437E+01
   -.851E+00 -.626E+02 0.164E+02   0.854E+00 0.627E+02 -.165E+02   -.499E-02 -.150E+00 0.958E-01
   0.161E+03 0.578E+02 0.140E+03   -.164E+03 -.594E+02 -.145E+03   0.287E+01 0.157E+01 0.483E+01
   0.593E+02 0.239E+02 0.312E+02   -.597E+02 -.242E+02 -.318E+02   0.350E+00 0.234E+00 0.569E+00
   0.193E+03 -.495E+02 0.144E+03   -.196E+03 0.508E+02 -.149E+03   0.305E+01 -.125E+01 0.473E+01
   0.783E+02 -.214E+02 0.425E+02   -.786E+02 0.216E+02 -.430E+02   0.323E+00 -.235E+00 0.478E+00
   -.941E+00 0.173E+03 0.108E+03   0.949E+00 -.177E+03 -.112E+03   -.134E-01 0.336E+01 0.413E+01
   -.576E+00 0.650E+02 0.250E+02   0.582E+00 -.652E+02 -.250E+02   -.883E-02 0.167E+00 0.925E-01
   -.189E+03 -.522E+02 0.143E+03   0.192E+03 0.535E+02 -.148E+03   -.281E+01 -.129E+01 0.458E+01
   -.758E+02 -.225E+02 0.432E+02   0.761E+02 0.226E+02 -.435E+02   -.261E+00 -.129E+00 0.343E+00
   0.180E+03 -.395E+02 -.151E+03   -.183E+03 0.408E+02 0.156E+03   0.353E+01 -.132E+01 -.508E+01
   0.731E+02 -.180E+02 -.467E+02   -.736E+02 0.183E+02 0.475E+02   0.434E+00 -.348E+00 -.776E+00
   -.175E+03 -.371E+02 -.152E+03   0.178E+03 0.386E+02 0.157E+03   -.332E+01 -.149E+01 -.465E+01
   -.707E+02 -.168E+02 -.485E+02   0.710E+02 0.170E+02 0.491E+02   -.304E+00 -.252E+00 -.556E+00
   -.519E+00 0.168E+03 -.104E+03   0.551E+00 -.171E+03 0.109E+03   -.346E-01 0.311E+01 -.430E+01
   -.432E+00 0.654E+02 -.226E+02   0.436E+00 -.656E+02 0.227E+02   -.734E-02 0.150E+00 -.807E-01
   -.175E+03 0.690E+02 -.132E+03   0.178E+03 -.703E+02 0.137E+03   -.256E+01 0.126E+01 -.505E+01
   -.635E+02 0.292E+02 -.279E+02   0.638E+02 -.294E+02 0.284E+02   -.368E+00 0.245E+00 -.548E+00
   0.176E+03 0.690E+02 -.131E+03   -.178E+03 -.703E+02 0.136E+03   0.258E+01 0.124E+01 -.505E+01
   0.640E+02 0.297E+02 -.277E+02   -.643E+02 -.299E+02 0.283E+02   0.352E+00 0.265E+00 -.539E+00
   -.316E+00 -.173E+03 -.102E+03   0.306E+00 0.177E+03 0.106E+03   0.623E-02 -.337E+01 -.415E+01
   -.413E+00 -.647E+02 -.178E+02   0.418E+00 0.649E+02 0.179E+02   -.669E-02 -.178E+00 -.980E-01
   -.132E+03 0.375E+03 0.188E+03   0.112E+03 -.405E+03 -.182E+03   0.206E+02 0.301E+02 -.647E+01
   -.353E+03 -.188E+03 0.168E+02   0.392E+03 0.183E+03 -.756E+01   -.391E+02 0.549E+01 -.921E+01
   0.353E+03 -.281E+03 0.506E+02   -.368E+03 0.320E+03 -.405E+02   0.153E+02 -.397E+02 -.102E+02
   0.183E+03 -.335E+03 0.220E+03   -.162E+03 0.366E+03 -.215E+03   -.208E+02 -.310E+02 -.493E+01
   0.355E+03 0.199E+03 0.311E+02   -.395E+03 -.193E+03 -.221E+02   0.394E+02 -.612E+01 -.902E+01
   -.397E+03 0.279E+03 0.348E+02   0.414E+03 -.318E+03 -.224E+02   -.167E+02 0.385E+02 -.124E+02
   0.368E+03 0.304E+03 -.536E+02   -.384E+03 -.345E+03 0.435E+02   0.160E+02 0.406E+02 0.101E+02
   -.144E+03 -.256E+03 -.264E+03   0.120E+03 0.283E+03 0.261E+03   0.240E+02 -.271E+02 0.296E+01
   -.349E+03 0.195E+03 -.181E+02   0.388E+03 -.189E+03 0.855E+01   -.393E+02 -.587E+01 0.960E+01
   -.394E+03 -.267E+03 -.190E+02   0.411E+03 0.305E+03 0.604E+01   -.169E+02 -.383E+02 0.129E+02
   0.147E+03 0.410E+03 -.172E+03   -.128E+03 -.440E+03 0.165E+03   -.197E+02 0.305E+02 0.663E+01
   0.361E+03 -.196E+03 -.237E+02   -.401E+03 0.189E+03 0.146E+02   0.393E+02 0.626E+01 0.907E+01
   0.192E+03 -.286E+03 -.238E+03   -.173E+03 0.314E+03 0.232E+03   -.198E+02 -.276E+02 0.607E+01
   0.349E+03 0.198E+03 -.194E+02   -.388E+03 -.193E+03 0.101E+02   0.394E+02 -.521E+01 0.924E+01
   -.385E+03 0.290E+03 -.391E+02   0.404E+03 -.328E+03 0.273E+02   -.189E+02 0.384E+02 0.118E+02
   -.147E+03 0.410E+03 -.171E+03   0.128E+03 -.440E+03 0.164E+03   0.197E+02 0.305E+02 0.692E+01
   -.362E+03 -.197E+03 -.235E+02   0.402E+03 0.191E+03 0.143E+02   -.393E+02 0.605E+01 0.912E+01
   0.394E+03 -.267E+03 -.158E+02   -.411E+03 0.305E+03 0.259E+01   0.169E+02 -.382E+02 0.132E+02
   -.356E+03 -.279E+03 0.470E+02   0.372E+03 0.319E+03 -.367E+02   -.156E+02 -.396E+02 -.104E+02
   0.130E+03 0.375E+03 0.190E+03   -.110E+03 -.405E+03 -.183E+03   -.205E+02 0.301E+02 -.648E+01
   0.350E+03 -.189E+03 0.156E+02   -.389E+03 0.184E+03 -.615E+01   0.390E+02 0.534E+01 -.944E+01
   0.398E+03 0.288E+03 0.350E+02   -.414E+03 -.327E+03 -.229E+02   0.166E+02 0.388E+02 -.121E+02
   -.173E+03 -.333E+03 0.214E+03   0.151E+03 0.364E+03 -.208E+03   0.215E+02 -.309E+02 -.533E+01
   -.360E+03 0.195E+03 0.309E+02   0.399E+03 -.189E+03 -.219E+02   -.395E+02 -.646E+01 -.898E+01
   -.117E+01 -.250E+03 -.137E+02   0.117E+01 0.252E+03 -.158E+02   0.189E-02 -.281E+01 0.295E+02
   -.489E+01 0.273E+03 0.732E+01   0.530E+01 -.275E+03 0.231E+02   -.403E+00 0.218E+01 -.304E+02
   0.361E+01 -.732E+03 -.356E+02   -.287E+02 0.734E+03 0.561E+02   0.251E+02 -.220E+01 -.205E+02
 -----------------------------------------------------------------------------------------------
   -.202E+02 0.942E+01 0.153E+02   0.126E-11 0.000E+00 -.497E-12   0.202E+02 -.939E+01 -.154E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     15.75439      9.46294     13.10888         0.000325      0.000110     -0.000201
     12.38226      9.46379     13.10248         0.000021     -0.000140     -0.000003
      5.37572      3.19748      4.39707         0.000169      0.000448      0.000374
      8.69613      3.21803      4.39054        -0.001060      0.000357     -0.000045
     14.06515      6.47878     13.13747        -0.008587      0.008503     -0.009441
      6.98665      6.37511      4.43622        -0.008856      0.003931      0.002185
     15.92776      4.81275      9.89267         0.000322      0.000697      0.000221
     16.21238     11.96964      9.80779        -0.000102      0.000392      0.000825
     10.02002      8.51117      9.74371         0.000656     -0.002836      0.001411
      5.08069      7.83845      1.16524        -0.000337      0.001373      0.001560
      4.90392      0.70735      1.05320         0.000924      0.000957     -0.000848
     11.07588      4.14640      1.08146         0.002666      0.000817      0.001442
      2.95855      4.07226      7.76532        -0.001846     -0.001924      0.000977
      8.86925      7.75513      7.64189        -0.001245     -0.002881      0.001757
      9.19343      0.69334      7.67324         0.000942     -0.000094     -0.000272
     18.10964      8.52849     16.47313        -0.000012      0.001660      0.001651
     12.14181      4.81516     16.38851         0.001088      0.001185      0.000297
     11.91713     11.96529     16.44542         0.001169      0.000147      0.000001
      5.11924      7.78434      7.59916        -0.000117      0.000902      0.000239
      4.90480      0.67448      7.68481         0.001406     -0.000687      0.000083
     11.08587      4.07712      7.75620         0.002146     -0.003805      0.001540
     15.98600      4.79510     16.37789        -0.000742      0.000422      0.000715
     16.20622     11.96790     16.45321        -0.000145     -0.000348      0.000330
      9.99024      8.53327     16.42304        -0.002420     -0.000900     -0.001109
     18.08579      8.52421      9.72473        -0.002038     -0.001143      0.000432
     12.22116      4.82355      9.86964         0.000842      0.001217      0.000305
     11.92368     11.95131      9.81959         0.001329      0.000432      0.000597
      2.95605      4.10720      1.06990        -0.000265      0.000774      0.001766
      8.91270      7.85539      1.10554        -0.001264     -0.000451     -0.000320
      9.19251      0.70941      1.06093         0.000052      0.000374     -0.000285
     14.06715      8.51223     14.43799        -0.000321      0.000023      0.000253
      7.03038      4.32667      3.13709        -0.000313     -0.000158      0.000717
      7.83654      8.59854      3.88185        -0.019752     -0.010187     -0.019226
     16.64503      5.45467      9.38334        -0.001028     -0.001710     -0.003630
     15.27729     12.26686      9.33401         0.002748     -0.001504      0.000040
     10.23954      7.53988      9.30191        -0.004014     -0.003317      0.001347
      4.38251      7.17330      0.65849        -0.000668      0.001525      0.000173
      5.83683      0.39426      0.58539        -0.001502      0.003278      0.002949
     10.85095      5.09809      0.60164         0.000935      0.003956      0.001452
      3.17457      5.04561      8.20371        -0.002270     -0.000381      0.001880
      9.60718      7.12302      8.13511         0.001180     -0.003883      0.000581
      8.26375      0.38789      8.15236         0.002096      0.001307      0.000813
     17.88577      7.57000     16.93979         0.000564     -0.001084     -0.001000
     11.43798      5.48407     16.88210         0.004299     -0.000423      0.001675
     12.84819     12.27911     16.91625        -0.002757      0.000519     -0.002902
      4.40046      7.14202      8.10712        -0.001443     -0.003011      0.000268
      5.83972      0.37703      8.15878         0.000820     -0.000173     -0.001349
     10.86275      5.04508      8.20289        -0.000045     -0.001831      0.001480
     16.68114      5.46332     16.88451         0.001667      0.002402     -0.002025
     15.27295     12.28065     16.92034         0.003552      0.002867      0.002224
     10.21740      7.58230     16.90321        -0.000386     -0.001622     -0.003709
     17.86852      7.55069      9.28691         0.001137      0.002183      0.000692
     11.48837      5.45853      9.37368        -0.001728      0.000367      0.004646
     12.85338     12.25652      9.34043         0.000121     -0.001578      0.002165
      3.17750      5.06677      0.60416         0.002008      0.000601      0.001820
      9.62808      7.19332      0.61957        -0.004607     -0.000306      0.002324
      8.26165      0.39587      0.58950         0.003586      0.000707      0.001776
     16.28043      7.17558     11.18475         0.000563      0.002127      0.000320
     16.94831      6.70963      9.93347        -0.000287      0.002833     -0.001709
     14.07309     11.07030     11.19310        -0.000782      0.000019      0.000014
     14.06860     11.89001      9.93800        -0.001545      0.001179     -0.000815
     11.85673      7.17801     11.17663        -0.001243      0.003099      0.001107
     11.17971      6.70841      9.93217        -0.000884     -0.003803     -0.000222
      4.72699      5.50413      2.52095         0.001656     -0.001018      0.005183
      4.07456      5.93586      1.24475         0.000106     -0.000607      0.000716
      7.04579      1.63992      2.40579        -0.004357      0.000857     -0.002585
      7.04798      0.78301      1.17651        -0.002726      0.003308      0.003163
      9.28910      5.54689      2.50677        -0.002713      0.001294     -0.000928
      9.94267      5.96754      1.22537        -0.001974     -0.001282      0.003031
      4.75750      5.40134      6.31565        -0.003653     -0.000488     -0.000182
      4.09549      5.88643      7.55900         0.000763      0.002294     -0.001224
      9.23768      5.38504      6.33880         0.000999      0.002570      0.006651
      9.91642      5.87231      7.57866        -0.003837     -0.003138      0.002269
      7.04061      1.57905      6.30307        -0.000965      0.000677      0.000096
      7.04845      0.75480      7.55537        -0.002589      0.000241      0.000837
     16.36076      7.12209     15.00892         0.002541      0.002439      0.002669
     16.99196      6.69908     16.29540         0.000091     -0.001132     -0.000621
     11.76235      7.12745     14.99428        -0.001836      0.005737     -0.003770
     11.12368      6.71112     16.27768        -0.002094      0.004327     -0.001360
     14.06390     11.03978     15.09573        -0.002961     -0.002467      0.001180
     14.06188     11.89332     16.32790        -0.002053     -0.002233     -0.001397
     15.40894      6.36383     11.70773        -0.006487      0.003285     -0.003353
     15.20470     10.73433     11.67605         0.006368      0.007326     -0.002713
     11.57266      8.31236     11.63858         0.006747     -0.012490     -0.005084
      5.60989      6.32275      3.00411         0.011253     -0.003939      0.004126
      5.91286      1.99008      2.87934         0.010165      0.009258     -0.003621
      9.60229      4.43149      3.00250        -0.002900      0.004947     -0.003941
      4.47127      4.26691      5.86076        -0.003011     -0.000071     -0.002738
      8.28642      6.13517      5.88166        -0.016199     -0.014124      0.008099
      8.16593      1.92490      5.81538         0.000136     -0.002105     -0.009504
     16.68324      8.22990     14.50315         0.000386     -0.005839      0.001011
     12.64319      6.30454     14.49443        -0.005571      0.007199      0.000354
     12.92998     10.68378     14.62561         0.001012     -0.001632      0.006298
      5.63848      6.19457      5.78253         0.005745      0.005556     -0.006670
      5.90721      1.90955      5.82082         0.002408      0.002453     -0.005019
      9.59748      4.28981      5.83806         0.005383     -0.003078     -0.000263
     15.48336      6.30058     14.50010         0.008047      0.001670      0.005888
     15.19890     10.68848     14.62460         0.005095      0.004341     -0.002520
     11.44151      8.23293     14.48279         0.006339     -0.010109      0.006554
     16.57042      8.30676     11.65040        -0.004011     -0.006039     -0.002070
     12.72751      6.36601     11.70159         0.003201      0.000542     -0.002414
     12.94308     10.73737     11.68154        -0.004785      0.007736      0.003242
      4.42265      4.38456      3.01403         0.001976      0.005754      0.006069
      8.40810      6.36979      2.98426         0.008502     -0.001895      0.004918
      8.17619      1.99902      2.87642         0.009231      0.008514     -0.003951
     14.06731      8.39988     13.46608         0.007197      0.004968      0.007051
      7.03294      4.38706      4.11280         0.003626     -0.003917     -0.002191
      7.15173      8.14776      4.40776         0.001030     -0.023196     -0.011600
 -----------------------------------------------------------------------------------
    total drift:                               -0.038151      0.035194     -0.103190


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -769.71435105 eV

  energy  without entropy=     -769.71334156  energy(sigma->0) =     -769.71384630
 


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


    POTLOK:  cpu time    1.9684: real time    1.9721


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


 stress matrix after NEB project (eV)
     -2.02349     -0.02217     -0.29345
     -0.02217     -0.53506      0.18606
     -0.29345      0.18606     -2.53093
  FORCES: max atom, RMS     0.029386    0.007145
  FORCE total and by dimension    0.074253    0.023196
  Stress total and by dimension    3.320970    2.530930
 writing wavefunctions
     LOOP+:  cpu time  659.6509: real time  660.0415
    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        0.134   0.160   0.070   0.364
  3        0.135   0.161   0.070   0.366
  4        0.136   0.162   0.071   0.369
  5        2.216   6.217   2.965  11.398
  6        2.262   6.308   2.866  11.436
  7        0.642   0.047   0.000   0.689
  8        0.643   0.047   0.000   0.689
  9        0.641   0.047   0.000   0.688
 10        0.642   0.047   0.000   0.689
 11        0.642   0.047   0.000   0.689
 12        0.641   0.047   0.000   0.688
 13        0.641   0.047   0.000   0.688
 14        0.641   0.047   0.000   0.688
 15        0.642   0.047   0.000   0.689
 16        0.641   0.047   0.000   0.688
 17        0.642   0.047   0.000   0.689
 18        0.642   0.047   0.000   0.689
 19        0.641   0.047   0.000   0.688
 20        0.642   0.047   0.000   0.689
 21        0.641   0.047   0.000   0.688
 22        0.642   0.047   0.000   0.689
 23        0.642   0.047   0.000   0.689
 24        0.641   0.047   0.000   0.688
 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   0.689
 28        0.641   0.047   0.000   0.688
 29        0.644   0.047   0.000   0.690
 30        0.642   0.047   0.000   0.689
 31        0.613   0.121   0.000   0.734
 32        0.615   0.121   0.000   0.736
 33        0.607   0.120   0.000   0.727
 34        0.872   1.769   0.000   2.641
 35        0.871   1.769   0.000   2.641
 36        0.871   1.768   0.000   2.639
 37        0.871   1.769   0.000   2.640
 38        0.872   1.770   0.000   2.641
 39        0.872   1.769   0.000   2.641
 40        0.872   1.770   0.000   2.642
 41        0.871   1.769   0.000   2.640
 42        0.871   1.769   0.000   2.641
 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   2.641
 46        0.871   1.769   0.000   2.639
 47        0.871   1.770   0.000   2.641
 48        0.872   1.770   0.000   2.642
 49        0.871   1.768   0.000   2.639
 50        0.872   1.770   0.000   2.641
 51        0.872   1.769   0.000   2.641
 52        0.871   1.768   0.000   2.639
 53        0.871   1.769   0.000   2.641
 54        0.871   1.770   0.000   2.641
 55        0.871   1.769   0.000   2.640
 56        0.871   1.770   0.000   2.641
 57        0.872   1.770   0.000   2.641
 58        0.862   1.691   0.000   2.552
 59        0.867   1.771   0.000   2.639
 60        0.860   1.692   0.000   2.552
 61        0.868   1.770   0.000   2.638
 62        0.862   1.690   0.000   2.552
 63        0.867   1.772   0.000   2.639
 64        0.860   1.692   0.000   2.552
 65        0.867   1.769   0.000   2.636
 66        0.861   1.692   0.000   2.553
 67        0.868   1.771   0.000   2.639
 68        0.861   1.692   0.000   2.553
 69        0.868   1.768   0.000   2.636
 70        0.861   1.696   0.000   2.558
 71        0.867   1.773   0.000   2.640
 72        0.862   1.696   0.000   2.558
 73        0.867   1.770   0.000   2.637
 74        0.861   1.694   0.000   2.555
 75        0.868   1.770   0.000   2.638
 76        0.861   1.685   0.000   2.546
 77        0.867   1.771   0.000   2.638
 78        0.861   1.686   0.000   2.547
 79        0.867   1.772   0.000   2.639
 80        0.860   1.688   0.000   2.548
 81        0.868   1.770   0.000   2.638
 82        1.567   3.580   0.000   5.148
 83        1.566   3.604   0.000   5.170
 84        1.571   3.601   0.000   5.173
 85        1.568   3.571   0.000   5.140
 86        1.567   3.599   0.000   5.166
 87        1.571   3.598   0.000   5.169
 88        1.573   3.600   0.000   5.173
 89        1.567   3.582   0.000   5.149
 90        1.567   3.603   0.000   5.170
 91        1.571   3.593   0.000   5.164
 92        1.567   3.574   0.000   5.141
 93        1.566   3.597   0.000   5.163
 94        1.567   3.581   0.000   5.149
 95        1.567   3.604   0.000   5.170
 96        1.572   3.602   0.000   5.175
 97        1.567   3.573   0.000   5.140
 98        1.566   3.597   0.000   5.163
 99        1.571   3.594   0.000   5.165
100        1.571   3.601   0.000   5.172
101        1.567   3.580   0.000   5.147
102        1.566   3.605   0.000   5.171
103        1.571   3.596   0.000   5.167
104        1.567   3.572   0.000   5.139
105        1.567   3.599   0.000   5.166
106        1.559   3.626   0.000   5.185
107        1.560   3.614   0.000   5.174
108        1.573   3.530   0.000   5.103
------------------------------------------------
tot      106.247 195.633   6.112 307.991
 


 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        0.014   0.012   1.775   1.800
  6        0.007   0.007   0.937   0.951
  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        0.006   0.000   0.000   0.007
 32        0.000  -0.000   0.000   0.000
 33        0.001  -0.001   0.000   0.000
 34       -0.000  -0.001   0.000  -0.001
 35       -0.000  -0.000   0.000  -0.000
 36       -0.000  -0.000   0.000  -0.000
 37        0.000   0.001   0.000   0.001
 38        0.000   0.000   0.000   0.000
 39        0.000   0.001   0.000   0.001
 40        0.000   0.002   0.000   0.002
 41        0.000   0.001   0.000   0.001
 42        0.000   0.000   0.000   0.000
 43       -0.000   0.000   0.000   0.000
 44       -0.000   0.000   0.000  -0.000
 45        0.000  -0.000   0.000  -0.000
 46        0.000   0.002   0.000   0.002
 47        0.000   0.000   0.000   0.000
 48        0.000   0.001   0.000   0.001
 49       -0.000  -0.000   0.000  -0.000
 50        0.000  -0.000   0.000  -0.000
 51       -0.000   0.000   0.000   0.000
 52       -0.000  -0.000   0.000  -0.001
 53       -0.000  -0.000   0.000  -0.000
 54       -0.000  -0.000   0.000  -0.000
 55        0.000   0.002   0.000   0.002
 56        0.000   0.001   0.000   0.001
 57        0.000   0.000   0.000   0.000
 58        0.002   0.005   0.000   0.007
 59       -0.000   0.001   0.000   0.001
 60       -0.000  -0.000   0.000  -0.000
 61       -0.000   0.000   0.000   0.000
 62        0.002   0.005   0.000   0.007
 63       -0.000   0.000   0.000   0.000
 64        0.001   0.008   0.000   0.009
 65       -0.000  -0.001   0.000  -0.002
 66        0.000   0.000   0.000   0.000
 67       -0.000  -0.000   0.000  -0.000
 68        0.001   0.006   0.000   0.007
 69       -0.000  -0.001   0.000  -0.001
 70        0.001   0.011   0.000   0.011
 71       -0.000  -0.002   0.000  -0.003
 72        0.001   0.007   0.000   0.008
 73       -0.000  -0.002   0.000  -0.002
 74        0.000   0.000   0.000   0.000
 75       -0.000  -0.000   0.000  -0.000
 76        0.002   0.006   0.000   0.008
 77       -0.000   0.000   0.000   0.000
 78        0.002   0.007   0.000   0.008
 79       -0.000  -0.000   0.000  -0.000
 80        0.000   0.000   0.000   0.000
 81       -0.000  -0.000   0.000  -0.000
 82        0.000  -0.011   0.000  -0.011
 83        0.000  -0.000   0.000  -0.000
 84        0.000   0.001   0.000   0.001
 85       -0.001  -0.009   0.000  -0.009
 86        0.000  -0.001   0.000  -0.001
 87        0.000   0.007   0.000   0.007
 88        0.000   0.012   0.000   0.012
 89       -0.000  -0.004   0.000  -0.004
 90        0.000  -0.000   0.000  -0.000
 91        0.000   0.006   0.000   0.006
 92        0.000  -0.015   0.000  -0.015
 93        0.000  -0.001   0.000  -0.001
 94       -0.001  -0.013   0.000  -0.013
 95        0.000  -0.000   0.000  -0.000
 96        0.000   0.008   0.000   0.008
 97        0.000  -0.015   0.000  -0.015
 98        0.000  -0.001   0.000  -0.001
 99        0.000   0.006   0.000   0.006
100        0.000   0.001   0.000   0.001
101        0.000  -0.011   0.000  -0.011
102        0.000  -0.000   0.000  -0.000
103        0.000   0.010   0.000   0.010
104       -0.000  -0.003   0.000  -0.003
105        0.000  -0.000   0.000  -0.000
106       -0.000   0.005   0.000   0.005
107       -0.000  -0.010   0.000  -0.011
108       -0.001  -0.042   0.000  -0.043
------------------------------------------------
tot        0.033  -0.001   2.713   2.744
 

 total amount of memory used by VASP on root node   191861. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      32219. kBytes
   fftplans  :       9846. kBytes
   grid      :      29901. kBytes
   one-center:        279. kBytes
   wavefun   :      89616. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      876.608
                            User time (sec):      870.747
                          System time (sec):        5.861
                         Elapsed time (sec):      881.276
  
                   Maximum memory used (kb):      374036.
                   Average memory used (kb):           0.
  
                          Minor page faults:       225965
                          Major page faults:           10
                 Voluntary context switches:         6433
