 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.28  00:35:05
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


 INCAR:
   NPAR = 4
   KPAR = 2
   GGA = PE
   IVDW = 12
   IBRION = -1
   LWAVE = TRUE
   LCHARG = TRUE
   ENCUT = 900.000     	
   EDIFF = 1.0e-06
   SIGMA = 0.02
   PREC = Accurate
   ISMEAR = -5
   NSW = 0
   ISTART = 1
   ICHARG = 1
   NELM = 600
   AMIN = 0.01

 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 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 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 N 08Apr2002                   
   VRHFIN =N: s2p3                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   264.5486 eV,   19.4438 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE N 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                                          
   RCORE  =    1.500    outmost cutoff radius                                                       
   RWIGS  =    1.400; RWIGS  =    0.741    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   =  627.112                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.529    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.514    radius for radial grids                                                     
   RDEPT  =    1.338    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -384.7179   2.0000                                                             
     2  0  0.50       -18.5828   2.0000                                                             
     2  1  0.50        -7.0898   3.0000                                                             
     3  2  1.50        -6.8029   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -18.5828119     23  1.200                                                                 
     0    -13.5018863     23  1.200                                                                 
     1     -7.0897853     23  1.500                                                                 
     1      9.5240782     23  1.500                                                                 
     2     -6.8029130      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
 
 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     You have a (more or less) 'large supercell' and for larger cells it     |
|     might be more efficient to use real-space projection operators.         |
|     Therefore, try LREAL= Auto in the INCAR file.                           |
|     Mind: For very accurate calculation, you might also keep the            |
|     reciprocal projection scheme (i.e. LREAL=.FALSE.).                      |
|                                                                             |
 -----------------------------------------------------------------------------

  PAW_PBE C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0010 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0002 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  3       EATOM= -264.5486
 kinetic energy error for atom=    0.0018 (will be added to EATOM!!)
 
 
 POSCAR:  C  H  N
  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
 


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


 ion  position               nearest neighbor table
   1  0.000  0.271  0.015-  43 1.09  74 1.16
   2  0.250  0.701  0.515-  46 1.09  69 1.16
   3  0.000  0.660  0.015-  48 1.09  68 1.16
   4  0.500  0.410  0.015-  54 1.09  84 1.16
   5  0.500  0.576  0.015-  52 1.09  95 1.16
   6  0.000  0.438  0.015-  59 1.09  86 1.16
   7  0.250  0.479  0.515-  60 1.09  87 1.16
   8  0.500  0.465  0.015-  63 1.09  88 1.16
   9  0.750  0.507  0.515-  45 1.09  72 1.16
  10  0.250  0.424  0.515-  51 1.09  83 1.16
  11  0.750  0.673  0.515-  61 1.09  67 1.16
  12  0.000  0.493  0.015-  35 1.09  90 1.16
  13  0.250  0.535  0.515-  36 1.09  91 1.16
  14  0.000  0.604  0.015-  42 1.09  70 1.16
  15  0.250  0.646  0.515-  41 1.09  66 1.16
  16  0.500  0.521  0.015-  39 1.09  92 1.16
  17  0.750  0.562  0.515-  40 1.09  93 1.16
  18  0.000  0.549  0.015-  53 1.09  94 1.16
  19  0.250  0.590  0.515-  64 1.09  73 1.16
  20  0.500  0.632  0.015-  62 1.09  65 1.16
  21  0.000  0.382  0.015-  50 1.09  82 1.16
  22  0.750  0.451  0.515-  55 1.09  85 1.16
  23  0.000  0.327  0.015-  58 1.09  78 1.16
  24  0.250  0.313  0.515-  38 1.09  75 1.16
  25  0.750  0.285  0.515-  37 1.09  96 1.16
  26  0.750  0.396  0.515-  47 1.09  81 1.16
  27  0.500  0.354  0.015-  49 1.09  80 1.16
  28  0.750  0.618  0.515-  57 1.09  71 1.16
  29  0.750  0.340  0.515-  33 1.09  77 1.16
  30  0.250  0.368  0.515-  56 1.09  79 1.16
  31  0.500  0.687  0.015-  44 1.09  89 1.16
  32  0.500  0.299  0.015-  34 1.09  76 1.16
  33  0.750  0.340  0.772-  29 1.09
  34  0.500  0.299  0.272-  32 1.09
  35  0.000  0.493  0.272-  12 1.09
  36  0.250  0.535  0.772-  13 1.09
  37  0.750  0.285  0.772-  25 1.09
  38  0.250  0.313  0.772-  24 1.09
  39  0.500  0.521  0.272-  16 1.09
  40  0.750  0.562  0.772-  17 1.09
  41  0.250  0.646  0.772-  15 1.09
  42  0.000  0.604  0.272-  14 1.09
  43  0.000  0.271  0.272-   1 1.09
  44  0.500  0.687  0.272-  31 1.09
  45  0.750  0.507  0.772-   9 1.09
  46  0.250  0.701  0.772-   2 1.09
  47  0.750  0.396  0.772-  26 1.09
  48  0.000  0.660  0.272-   3 1.09
  49  0.500  0.354  0.272-  27 1.09
  50  0.000  0.382  0.272-  21 1.09
  51  0.250  0.424  0.772-  10 1.09
  52  0.500  0.576  0.272-   5 1.09
  53  0.000  0.549  0.272-  18 1.09
  54  0.500  0.410  0.272-   4 1.09
  55  0.750  0.451  0.772-  22 1.09
  56  0.250  0.368  0.772-  30 1.09
  57  0.750  0.618  0.772-  28 1.09
  58  0.000  0.327  0.272-  23 1.09
  59  0.000  0.438  0.272-   6 1.09
  60  0.250  0.479  0.772-   7 1.09
  61  0.750  0.673  0.772-  11 1.09
  62  0.500  0.632  0.272-  20 1.09
  63  0.500  0.465  0.272-   8 1.09
  64  0.250  0.590  0.772-  19 1.09
  65  0.500  0.632  0.741-  20 1.16
  66  0.250  0.646  0.241-  15 1.16
  67  0.750  0.673  0.241-  11 1.16
  68  0.000  0.660  0.741-   3 1.16
  69  0.250  0.701  0.241-   2 1.16
  70  0.000  0.604  0.741-  14 1.16
  71  0.750  0.618  0.241-  28 1.16
  72  0.750  0.507  0.241-   9 1.16
  73  0.250  0.590  0.241-  19 1.16
  74  0.000  0.271  0.741-   1 1.16
  75  0.250  0.313  0.241-  24 1.16
  76  0.500  0.299  0.741-  32 1.16
  77  0.750  0.340  0.241-  29 1.16
  78  0.000  0.327  0.741-  23 1.16
  79  0.250  0.368  0.241-  30 1.16
  80  0.500  0.354  0.741-  27 1.16
  81  0.750  0.396  0.241-  26 1.16
  82  0.000  0.382  0.741-  21 1.16
  83  0.250  0.424  0.241-  10 1.16
  84  0.500  0.410  0.741-   4 1.16
  85  0.750  0.451  0.241-  22 1.16
  86  0.000  0.438  0.741-   6 1.16
  87  0.250  0.479  0.241-   7 1.16
  88  0.500  0.465  0.741-   8 1.16
  89  0.500  0.687  0.741-  31 1.16
  90  0.000  0.493  0.741-  12 1.16
  91  0.250  0.535  0.241-  13 1.16
  92  0.500  0.521  0.741-  16 1.16
  93  0.750  0.562  0.241-  17 1.16
  94  0.000  0.549  0.741-  18 1.16
  95  0.500  0.576  0.741-   5 1.16
  96  0.750  0.285  0.241-  25 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     9.3393167275
 B/A-ratio  =     0.4546609944
 C/A-ratio  =     7.9056647220
 COS(beta)  =    -0.0411397604
  
  Lattice vectors:
  
 A1 = (   9.3393167275,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,   4.2462230307)
 A3 = (  -3.0374927764, -73.7709994585,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_2 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_2 .


 Subroutine INISYM returns: Found  2 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :    2925.5234

  direct lattice vectors                    reciprocal lattice vectors
     9.339316727  0.000000000  0.000000000     0.107074214  0.063368571  0.000000000
   -43.659090861 73.770999458  0.000000000     0.000000000  0.013555462  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
     9.339316727 85.722089195  4.246223031     0.124420510  0.013555462  0.235503409

  position of ions in fractional coordinates (direct lattice)
     1.000000000  0.271109245  0.014532289
     0.250000000  0.701146421  0.514532289
     1.000000000  0.659529920  0.014532289
     0.500000000  0.409830915  0.014532289
     0.500000000  0.576296918  0.014532289
     1.000000000  0.437575249  0.014532289
     0.250000000  0.479191750  0.514532289
     0.500000000  0.465319583  0.014532289
     0.750000000  0.506936083  0.514532289
     0.250000000  0.423703082  0.514532289
     0.750000000  0.673402087  0.514532289
     1.000000000  0.493063917  0.014532289
     0.250000000  0.534680417  0.514532289
     1.000000000  0.604041252  0.014532289
     0.250000000  0.645657753  0.514532289
     0.500000000  0.520808250  0.014532289
     0.750000000  0.562424751  0.514532289
     1.000000000  0.548552584  0.014532289
     0.250000000  0.590169085  0.514532289
     0.500000000  0.631785586  0.014532289
     1.000000000  0.382086581  0.014532289
     0.750000000  0.451447416  0.514532289
     1.000000000  0.326597913  0.014532289
     0.250000000  0.312725746  0.514532289
     0.750000000  0.284981412  0.514532289
     0.750000000  0.395958748  0.514532289
     0.500000000  0.354342247  0.014532289
     0.750000000  0.617913419  0.514532289
     0.750000000  0.340470080  0.514532289
     0.250000000  0.368214414  0.514532289
     0.500000000  0.687274254  0.014532289
     0.500000000  0.298853579  0.014532289
     0.750000000  0.340470080  0.771801134
     0.500000000  0.298853579  0.271801134
     1.000000000  0.493063917  0.271801134
     0.250000000  0.534680417  0.771801134
     0.750000000  0.284981412  0.771801134
     0.250000000  0.312725746  0.771801134
     0.500000000  0.520808250  0.271801134
     0.750000000  0.562424751  0.771801134
     0.250000000  0.645657753  0.771801134
     1.000000000  0.604041252  0.271801134
     1.000000000  0.271109245  0.271801134
     0.500000000  0.687274254  0.271801134
     0.750000000  0.506936083  0.771801134
     0.250000000  0.701146421  0.771801134
     0.750000000  0.395958748  0.771801134
     1.000000000  0.659529920  0.271801134
     0.500000000  0.354342247  0.271801134
     1.000000000  0.382086581  0.271801134
     0.250000000  0.423703082  0.771801134
     0.500000000  0.576296918  0.271801134
     1.000000000  0.548552584  0.271801134
     0.500000000  0.409830915  0.271801134
     0.750000000  0.451447416  0.771801134
     0.250000000  0.368214414  0.771801134
     0.750000000  0.617913419  0.771801134
     1.000000000  0.326597913  0.271801134
     1.000000000  0.437575249  0.271801134
     0.250000000  0.479191750  0.771801134
     0.750000000  0.673402087  0.771801134
     0.500000000  0.631785586  0.271801134
     0.500000000  0.465319583  0.271801134
     0.250000000  0.590169085  0.771801134
     0.500000000  0.631785586  0.741366530
     0.250000000  0.645657753  0.241366530
     0.750000000  0.673402087  0.241366530
     1.000000000  0.659529920  0.741366530
     0.250000000  0.701146421  0.241366530
     1.000000000  0.604041252  0.741366530
     0.750000000  0.617913419  0.241366530
     0.750000000  0.506936083  0.241366530
     0.250000000  0.590169085  0.241366530
     1.000000000  0.271109245  0.741366530
     0.250000000  0.312725746  0.241366530
     0.500000000  0.298853579  0.741366530
     0.750000000  0.340470080  0.241366530
     1.000000000  0.326597913  0.741366530
     0.250000000  0.368214414  0.241366530
     0.500000000  0.354342247  0.741366530
     0.750000000  0.395958748  0.241366530
     1.000000000  0.382086581  0.741366530
     0.250000000  0.423703082  0.241366530
     0.500000000  0.409830915  0.741366530
     0.750000000  0.451447416  0.241366530
     1.000000000  0.437575249  0.741366530
     0.250000000  0.479191750  0.241366530
     0.500000000  0.465319583  0.741366530
     0.500000000  0.687274254  0.741366530
     1.000000000  0.493063917  0.741366530
     0.250000000  0.534680417  0.241366530
     0.500000000  0.520808250  0.741366530
     0.750000000  0.562424751  0.241366530
     1.000000000  0.548552584  0.741366530
     0.500000000  0.576296918  0.741366530
     0.750000000  0.284981412  0.241366530

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16
                17          17
                18          18
                19          19
                20          20
                21          21
                22          22
                23          23
                24          24
                25          25
                26          26
                27          27
                28          28
                29          29
                30          30
                31          31
                32          32
                33          33
                34          34
                35          35
                36          36
                37          37
                38          38
                39          39
                40          40
                41          41
                42          42
                43          43
                44          44
                45          45
                46          46
                47          47
                48          48
                49          49
                50          50
                51          51
                52          52
                53          53
                54          54
                55          55
                56          56
                57          57
                58          58
                59          59
                60          60
                61          61
                62          62
                63          63
                64          64
                65          65
                66          66
                67          67
                68          68
                69          69
                70          70
                71          71
                72          72
                73          73
                74          74
                75          75
                76          76
                77          77
                78          78
                79          79
                80          80
                81          81
                82          82
                83          83
                84          84
                85          85
                86          86
                87          87
                88          88
                89          89
                90          90
                91          91
                92          92
                93          93
                94          94
                95          95
                96          96

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    5    1    5

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.021414843  0.012673714  0.000000000     0.200000000 -0.000000000  0.000000000
     0.000000000  0.013555462  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.047100682     0.000000000  0.000000000  0.200000000

  Length of vectors
     0.024884102  0.013555462  0.047100682

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 TETIRR: Found     61 inequivalent tetrahedra from      150
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000 -0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.000000  0.200000      2.000000
  0.200000 -0.000000  0.200000      4.000000
  0.400000  0.000000  0.200000      4.000000
  0.000000  0.000000  0.400000      2.000000
  0.200000 -0.000000  0.400000      4.000000
  0.400000  0.000000  0.400000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.021415  0.012674  0.000000      2.000000
  0.042830  0.025347  0.000000      2.000000
  0.000000  0.000000  0.047101      2.000000
  0.021415  0.012674  0.047101      4.000000
  0.042830  0.025347  0.047101      4.000000
  0.000000  0.000000  0.094201      2.000000
  0.021415  0.012674  0.094201      4.000000
  0.042830  0.025347  0.094201      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=    212
   number of dos      NEDOS =    301   number of ions     NIONS =     96
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  14444
   dimension x,y,z NGX =    96 NGY =  840 NGZ =   42
   dimension x,y,z NGXF=   192 NGYF= 1680 NGZF=   84
   support grid    NGXF=   192 NGYF= 1680 NGZF=   84
   ions per type =              32  32  32
   NGX,Y,Z   is equivalent  to a cutoff of  17.09, 16.29, 16.44 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  34.18, 32.58, 32.89 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 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 =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    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
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.  22.85209.69 10.39*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   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
 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   =      2    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 = 0.13E+47 mass=  -0.199E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     320.0000    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;   METHOD = LEGACY      
   ISMEAR =    -5;   SIGMA  =   0.02  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    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     =   0.01
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.12E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      30.47       205.65
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.782931  1.479526  8.340118  0.612981
  Thomas-Fermi vector in A             =   1.886756
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of 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       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 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
   LIBXC   =     F    Libxc                    
   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
   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
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 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
   LLRAUG    =     F  two centre corrections for induced B field
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after 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           52
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Fermi weights with tetrahedron method with Bloechl corrections


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


  energy-cutoff  :      900.00
  volume of cell :     2925.52
      direct lattice vectors                 reciprocal lattice vectors
     9.339316727  0.000000000  0.000000000     0.107074214  0.063368571  0.000000000
   -43.659090861 73.770999458  0.000000000     0.000000000  0.013555462  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
     9.339316727 85.722089195  4.246223031     0.124420510  0.013555462  0.235503409


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     2925.52
      direct lattice vectors                 reciprocal lattice vectors
     9.339316727  0.000000000  0.000000000     0.107074214  0.063368571  0.000000000
   -43.659090861 73.770999458  0.000000000     0.000000000  0.013555462  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.02141484  0.01267371  0.00000000       0.080
   0.04282969  0.02534743  0.00000000       0.080
   0.00000000  0.00000000  0.04710068       0.080
   0.02141484  0.01267371  0.04710068       0.160
   0.04282969  0.02534743  0.04710068       0.160
   0.00000000  0.00000000  0.09420136       0.080
   0.02141484  0.01267371  0.09420136       0.160
   0.04282969  0.02534743  0.09420136       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000 -0.00000000  0.00000000       0.080
   0.40000000  0.00000000  0.00000000       0.080
   0.00000000  0.00000000  0.20000000       0.080
   0.20000000 -0.00000000  0.20000000       0.160
   0.40000000  0.00000000  0.20000000       0.160
   0.00000000  0.00000000  0.40000000       0.080
   0.20000000 -0.00000000  0.40000000       0.160
   0.40000000  0.00000000  0.40000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.27110925  0.01453229
   0.25000000  0.70114642  0.51453229
   0.00000000  0.65952992  0.01453229
   0.50000000  0.40983091  0.01453229
   0.50000000  0.57629692  0.01453229
   0.00000000  0.43757525  0.01453229
   0.25000000  0.47919175  0.51453229
   0.50000000  0.46531958  0.01453229
   0.75000000  0.50693608  0.51453229
   0.25000000  0.42370308  0.51453229
   0.75000000  0.67340209  0.51453229
   0.00000000  0.49306392  0.01453229
   0.25000000  0.53468042  0.51453229
   0.00000000  0.60404125  0.01453229
   0.25000000  0.64565775  0.51453229
   0.50000000  0.52080825  0.01453229
   0.75000000  0.56242475  0.51453229
   0.00000000  0.54855258  0.01453229
   0.25000000  0.59016909  0.51453229
   0.50000000  0.63178559  0.01453229
   0.00000000  0.38208658  0.01453229
   0.75000000  0.45144742  0.51453229
   0.00000000  0.32659791  0.01453229
   0.25000000  0.31272575  0.51453229
   0.75000000  0.28498141  0.51453229
   0.75000000  0.39595875  0.51453229
   0.50000000  0.35434225  0.01453229
   0.75000000  0.61791342  0.51453229
   0.75000000  0.34047008  0.51453229
   0.25000000  0.36821441  0.51453229
   0.50000000  0.68727425  0.01453229
   0.50000000  0.29885358  0.01453229
   0.75000000  0.34047008  0.77180113
   0.50000000  0.29885358  0.27180113
   0.00000000  0.49306392  0.27180113
   0.25000000  0.53468042  0.77180113
   0.75000000  0.28498141  0.77180113
   0.25000000  0.31272575  0.77180113
   0.50000000  0.52080825  0.27180113
   0.75000000  0.56242475  0.77180113
   0.25000000  0.64565775  0.77180113
   0.00000000  0.60404125  0.27180113
   0.00000000  0.27110925  0.27180113
   0.50000000  0.68727425  0.27180113
   0.75000000  0.50693608  0.77180113
   0.25000000  0.70114642  0.77180113
   0.75000000  0.39595875  0.77180113
   0.00000000  0.65952992  0.27180113
   0.50000000  0.35434225  0.27180113
   0.00000000  0.38208658  0.27180113
   0.25000000  0.42370308  0.77180113
   0.50000000  0.57629692  0.27180113
   0.00000000  0.54855258  0.27180113
   0.50000000  0.40983091  0.27180113
   0.75000000  0.45144742  0.77180113
   0.25000000  0.36821441  0.77180113
   0.75000000  0.61791342  0.77180113
   0.00000000  0.32659791  0.27180113
   0.00000000  0.43757525  0.27180113
   0.25000000  0.47919175  0.77180113
   0.75000000  0.67340209  0.77180113
   0.50000000  0.63178559  0.27180113
   0.50000000  0.46531958  0.27180113
   0.25000000  0.59016909  0.77180113
   0.50000000  0.63178559  0.74136653
   0.25000000  0.64565775  0.24136653
   0.75000000  0.67340209  0.24136653
   0.00000000  0.65952992  0.74136653
   0.25000000  0.70114642  0.24136653
   0.00000000  0.60404125  0.74136653
   0.75000000  0.61791342  0.24136653
   0.75000000  0.50693608  0.24136653
   0.25000000  0.59016909  0.24136653
   0.00000000  0.27110925  0.74136653
   0.25000000  0.31272575  0.24136653
   0.50000000  0.29885358  0.74136653
   0.75000000  0.34047008  0.24136653
   0.00000000  0.32659791  0.74136653
   0.25000000  0.36821441  0.24136653
   0.50000000  0.35434225  0.74136653
   0.75000000  0.39595875  0.24136653
   0.00000000  0.38208658  0.74136653
   0.25000000  0.42370308  0.24136653
   0.50000000  0.40983091  0.74136653
   0.75000000  0.45144742  0.24136653
   0.00000000  0.43757525  0.74136653
   0.25000000  0.47919175  0.24136653
   0.50000000  0.46531958  0.74136653
   0.50000000  0.68727425  0.74136653
   0.00000000  0.49306392  0.74136653
   0.25000000  0.53468042  0.24136653
   0.50000000  0.52080825  0.74136653
   0.75000000  0.56242475  0.24136653
   0.00000000  0.54855258  0.74136653
   0.50000000  0.57629692  0.74136653
   0.75000000  0.28498141  0.24136653
 
 position of ions in cartesian coordinates  (Angst):
 -11.83638318 20.00000000  0.06170734
 -28.27658610 51.72427222  2.18481886
 -28.79447670 48.65418136  0.06170734
 -13.22318679 30.23363620  0.06170734
 -20.49094115 42.51399964  0.06170734
 -19.10413754 32.28036344  0.06170734
 -18.58624695 35.35045430  2.18481886
 -15.64577157 34.32709068  0.06170734
 -15.12788098 37.39718154  2.18481886
 -16.16366217 31.25699982  2.18481886
 -22.39563535 49.67754498  2.18481886
 -21.52672233 36.37381792  0.06170734
 -21.00883174 39.44390878  2.18481886
 -26.37189191 44.56072688  0.06170734
 -25.85400132 47.63081774  2.18481886
 -18.06835636 38.42054516  0.06170734
 -17.55046577 41.49063602  2.18481886
 -23.94930712 40.46727240  0.06170734
 -23.43141653 43.53736326  2.18481886
 -22.91352594 46.60745412  0.06170734
 -16.68155276 28.18690896  0.06170734
 -12.70529620 33.30372706  2.18481886
 -14.25896797 24.09345448  0.06170734
 -11.31849259 23.07009086  2.18481886
  -5.43754183 21.02336362  2.18481886
 -10.28271141 29.21027258  2.18481886
 -10.80060200 26.14018172  0.06170734
 -19.97305056 45.58409050  2.18481886
  -7.86012662 25.11681810  2.18481886
 -13.74107738 27.16354534  2.18481886
 -25.33611073 50.70090860  0.06170734
  -8.37801721 22.04672724  0.06170734
  -7.86012662 25.11681810  3.27723975
  -8.37801721 22.04672724  1.15412824
 -21.52672233 36.37381792  1.15412824
 -21.00883174 39.44390878  3.27723975
  -5.43754183 21.02336362  3.27723975
 -11.31849259 23.07009086  3.27723975
 -18.06835636 38.42054516  1.15412824
 -17.55046577 41.49063602  3.27723975
 -25.85400132 47.63081774  3.27723975
 -26.37189191 44.56072688  1.15412824
 -11.83638318 20.00000000  1.15412824
 -25.33611073 50.70090860  1.15412824
 -15.12788098 37.39718154  3.27723975
 -28.27658610 51.72427222  3.27723975
 -10.28271141 29.21027258  3.27723975
 -28.79447670 48.65418136  1.15412824
 -10.80060200 26.14018172  1.15412824
 -16.68155276 28.18690896  1.15412824
 -16.16366217 31.25699982  3.27723975
 -20.49094115 42.51399964  1.15412824
 -23.94930712 40.46727240  1.15412824
 -13.22318679 30.23363620  1.15412824
 -12.70529620 33.30372706  3.27723975
 -13.74107738 27.16354534  3.27723975
 -19.97305056 45.58409050  3.27723975
 -14.25896797 24.09345448  1.15412824
 -19.10413754 32.28036344  1.15412824
 -18.58624695 35.35045430  3.27723975
 -22.39563535 49.67754498  3.27723975
 -22.91352594 46.60745412  1.15412824
 -15.64577157 34.32709068  1.15412824
 -23.43141653 43.53736326  3.27723975
 -22.91352594 46.60745412  3.14800763
 -25.85400132 47.63081774  1.02489612
 -22.39563535 49.67754498  1.02489612
 -28.79447670 48.65418136  3.14800763
 -28.27658610 51.72427222  1.02489612
 -26.37189191 44.56072688  3.14800763
 -19.97305056 45.58409050  1.02489612
 -15.12788098 37.39718154  1.02489612
 -23.43141653 43.53736326  1.02489612
 -11.83638318 20.00000000  3.14800763
 -11.31849259 23.07009086  1.02489612
  -8.37801721 22.04672724  3.14800763
  -7.86012662 25.11681810  1.02489612
 -14.25896797 24.09345448  3.14800763
 -13.74107738 27.16354534  1.02489612
 -10.80060200 26.14018172  3.14800763
 -10.28271141 29.21027258  1.02489612
 -16.68155276 28.18690896  3.14800763
 -16.16366217 31.25699982  1.02489612
 -13.22318679 30.23363620  3.14800763
 -12.70529620 33.30372706  1.02489612
 -19.10413754 32.28036344  3.14800763
 -18.58624695 35.35045430  1.02489612
 -15.64577157 34.32709068  3.14800763
 -25.33611073 50.70090860  3.14800763
 -21.52672233 36.37381792  3.14800763
 -21.00883174 39.44390878  1.02489612
 -18.06835636 38.42054516  3.14800763
 -17.55046577 41.49063602  1.02489612
 -23.94930712 40.46727240  3.14800763
 -20.49094115 42.51399964  3.14800763
  -5.43754183 21.02336362  1.02489612
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  179457
 k-point   2 :   0.2000-0.0000 0.0000  plane waves:  179549
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  179592
 k-point   4 :   0.0000 0.0000 0.2000  plane waves:  179411
 k-point   5 :   0.2000-0.0000 0.2000  plane waves:  179443
 k-point   6 :   0.4000 0.0000 0.2000  plane waves:  179431
 k-point   7 :   0.0000 0.0000 0.4000  plane waves:  179182
 k-point   8 :   0.2000-0.0000 0.4000  plane waves:  179160
 k-point   9 :   0.4000 0.0000 0.4000  plane waves:  179196

 maximum and minimum number of plane-waves per node :     45007    44773

 maximum number of plane-waves:    179592
 maximum index in each direction: 
   IXMAX=   22   IYMAX=  209   IZMAX=   10
   IXMIN=  -23   IYMIN= -209   IZMIN=  -10


 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 MPI-rank0   747712. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     146331. kBytes
   fftplans  :      83362. kBytes
   grid      :     144506. kBytes
   one-center:         73. kBytes
   wavefun   :     343440. kBytes
 
     INWAV:  cpu time     16.8356: real time     16.9382
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 45   NGY =419   NGZ = 21
  (NGX  =192   NGY  =***   NGZ  = 84)
  gives a total of 395955 points

 initial charge density was supplied:
 number of electron     319.9999999 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          749 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.124
 Maximum number of real-space cells 5x 1x 8
 Maximum number of reciprocal cells 2x14x 1

    FEWALD:  cpu time      0.0052: real time      0.0052


--------------------------------------- Ionic step        1  -------------------------------------------




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


    POTLOK:  cpu time      1.2622: real time      1.2692
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time    215.4349: real time    217.2232
 BZINTS: Fermi energy:   -6.646296;  320.000000 electrons
         Band energy:-0.361612E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0081: real time      0.0082
    CHARGE:  cpu time      6.5737: real time      6.6253
    MIXING:  cpu time      0.0457: real time      0.0462
    --------------------------------------------
      LOOP:  cpu time    223.3362: real time    225.1837

 eigenvalue-minimisations  :  4408
 total energy-change (2. order) :-0.6398030E+03  (-0.3951028E-05)
 number of electron     319.9999999 magnetization 
 augmentation part        9.4778521 magnetization 

 Broyden mixing:
  rms(total) = 0.11417E-02    rms(broyden)= 0.11417E-02
  rms(prec ) = 0.11550E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -449107.45135543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.39731847
  PAW double counting   =     28902.95489310   -28969.67747689
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3616.12390090
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80303583 eV

  energy without entropy =     -639.80303583  energy(sigma->0) =     -639.80303583


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




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


    POTLOK:  cpu time      1.2544: real time      1.2647
    SETDIJ:  cpu time      0.0138: real time      0.0138
     EDDAV:  cpu time    225.0364: real time    227.5339
 BZINTS: Fermi energy:   -6.646616;  320.000000 electrons
         Band energy:-0.361611E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0080: real time      0.0080
    CHARGE:  cpu time      6.6002: real time      6.6435
    MIXING:  cpu time      0.0445: real time      0.0447
    --------------------------------------------
      LOOP:  cpu time    232.9572: real time    235.5086

 eigenvalue-minimisations  :  4632
 total energy-change (2. order) : 0.2306904E-05  (-0.8982616E-06)
 number of electron     319.9999999 magnetization 
 augmentation part        9.4778614 magnetization 

 Broyden mixing:
  rms(total) = 0.69105E-03    rms(broyden)= 0.69105E-03
  rms(prec ) = 0.70132E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9743
  1.9743

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -449107.46787137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.39776375
  PAW double counting   =     28902.77771675   -28969.50028409
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3616.10784436
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80303352 eV

  energy without entropy =     -639.80303352  energy(sigma->0) =     -639.80303352


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




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


    POTLOK:  cpu time      1.2609: real time      1.2679
    SETDIJ:  cpu time      0.0173: real time      0.0174
     EDDAV:  cpu time    208.8720: real time    210.7789
 BZINTS: Fermi energy:   -6.646920;  320.000000 electrons
         Band energy:-0.361608E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0072: real time      0.0072
    CHARGE:  cpu time      6.5795: real time      6.6225
    MIXING:  cpu time      0.0473: real time      0.0476
    --------------------------------------------
      LOOP:  cpu time    216.7842: real time    218.7413

 eigenvalue-minimisations  :  4256
 total energy-change (2. order) :-0.2787961E-05  (-0.9647614E-06)
 number of electron     319.9999999 magnetization 
 augmentation part        9.4778593 magnetization 

 Broyden mixing:
  rms(total) = 0.20781E-03    rms(broyden)= 0.20781E-03
  rms(prec ) = 0.22122E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5582
  1.3377  1.7786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -449107.49262279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.39832445
  PAW double counting   =     28902.57328039   -28969.29587410
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3616.08363007
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80303631 eV

  energy without entropy =     -639.80303631  energy(sigma->0) =     -639.80303631


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




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


    POTLOK:  cpu time      1.2596: real time      1.2662
    SETDIJ:  cpu time      0.0142: real time      0.0143
     EDDAV:  cpu time    174.2081: real time    175.6387
 BZINTS: Fermi energy:   -6.647202;  320.000000 electrons
         Band energy:-0.361608E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0069: real time      0.0070
    CHARGE:  cpu time      6.5845: real time      6.6241
    MIXING:  cpu time      0.0468: real time      0.0470
    --------------------------------------------
      LOOP:  cpu time    182.1202: real time    183.5973

 eigenvalue-minimisations  :  3336
 total energy-change (2. order) :-0.2492499E-05  (-0.2218798E-06)
 number of electron     319.9999999 magnetization 
 augmentation part        9.4778448 magnetization 

 Broyden mixing:
  rms(total) = 0.15561E-03    rms(broyden)= 0.15561E-03
  rms(prec ) = 0.17078E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5187
  1.9807  1.2877  1.2877

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -449107.49831461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.39828064
  PAW double counting   =     28902.55631960   -28969.27889756
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3616.07791269
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80303880 eV

  energy without entropy =     -639.80303880  energy(sigma->0) =     -639.80303880


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




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


    POTLOK:  cpu time      1.2610: real time      1.2677
    SETDIJ:  cpu time      0.0143: real time      0.0144
     EDDAV:  cpu time    164.0966: real time    165.4652
 BZINTS: Fermi energy:   -6.647459;  320.000000 electrons
         Band energy:-0.361607E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0075: real time      0.0076
    CHARGE:  cpu time      6.6070: real time      6.6528
    MIXING:  cpu time      0.0460: real time      0.0462
    --------------------------------------------
      LOOP:  cpu time    172.0326: real time    173.4540

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) :-0.2325884E-05  (-0.3984255E-07)
 number of electron     319.9999999 magnetization 
 augmentation part        9.4778557 magnetization 

 Broyden mixing:
  rms(total) = 0.90010E-04    rms(broyden)= 0.90008E-04
  rms(prec ) = 0.11145E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6240
  2.4227  1.5771  1.5771  0.9193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -449107.50454859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.39820407
  PAW double counting   =     28902.55528095   -28969.27782044
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3616.07164293
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80304113 eV

  energy without entropy =     -639.80304113  energy(sigma->0) =     -639.80304113


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




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


    POTLOK:  cpu time      1.2605: real time      1.2674
    SETDIJ:  cpu time      0.0163: real time      0.0164
     EDDAV:  cpu time    169.6020: real time    171.0031
 BZINTS: Fermi energy:   -6.647655;  320.000000 electrons
         Band energy:-0.361606E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0069: real time      0.0069
    CHARGE:  cpu time      6.6068: real time      6.6517
    MIXING:  cpu time      0.0470: real time      0.0474
    --------------------------------------------
      LOOP:  cpu time    177.5394: real time    178.9928

 eigenvalue-minimisations  :  3256
 total energy-change (2. order) :-0.3120756E-05  (-0.4102058E-07)
 number of electron     319.9999999 magnetization 
 augmentation part        9.4778489 magnetization 

 Broyden mixing:
  rms(total) = 0.51343E-04    rms(broyden)= 0.51341E-04
  rms(prec ) = 0.79451E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5451
  2.8450  1.5630  1.2105  1.2105  0.8967

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -449107.51636700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.39818805
  PAW double counting   =     28902.54186673   -28969.26440059
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3616.05981725
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80304425 eV

  energy without entropy =     -639.80304425  energy(sigma->0) =     -639.80304425


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




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


    POTLOK:  cpu time      1.2594: real time      1.2672
    SETDIJ:  cpu time      0.0155: real time      0.0156
     EDDAV:  cpu time    167.0179: real time    168.3676
 BZINTS: Fermi energy:   -6.647892;  320.000000 electrons
         Band energy:-0.361605E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0072: real time      0.0072
    CHARGE:  cpu time      6.5908: real time      6.6311
    MIXING:  cpu time      0.0479: real time      0.0481
    --------------------------------------------
      LOOP:  cpu time    174.9388: real time    176.3369

 eigenvalue-minimisations  :  3152
 total energy-change (2. order) :-0.1628337E-05  (-0.2881201E-07)
 number of electron     319.9999999 magnetization 
 augmentation part        9.4778555 magnetization 

 Broyden mixing:
  rms(total) = 0.53696E-04    rms(broyden)= 0.53695E-04
  rms(prec ) = 0.79006E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4029
  2.8794  1.5741  1.2122  1.2122  1.0283  0.5110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -449107.52439217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.39817615
  PAW double counting   =     28902.54667298   -28969.26919753
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3616.05179112
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80304587 eV

  energy without entropy =     -639.80304587  energy(sigma->0) =     -639.80304587


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




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


    POTLOK:  cpu time      1.2607: real time      1.2684
    SETDIJ:  cpu time      0.0135: real time      0.0138
     EDDAV:  cpu time    151.3165: real time    152.5355
 BZINTS: Fermi energy:   -6.648156;  320.000000 electrons
         Band energy:-0.361605E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0070: real time      0.0070
    --------------------------------------------
      LOOP:  cpu time    152.5977: real time    153.8247

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.7610834E-06  (-0.1080223E-07)
 number of electron     319.9999999 magnetization 
 augmentation part        9.4778555 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       155.83731739
  Ewald energy   TEWEN  =    437279.17966657
  -Hartree energ DENC   =   -449107.52950655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.39819791
  PAW double counting   =     28902.54171359   -28969.26424677
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3616.04669063
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80304664 eV

  energy without entropy =     -639.80304664  energy(sigma->0) =     -639.80304664


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -58.5703       2 -58.5704       3 -58.5841       4 -58.5816       5 -58.5822
       6 -58.5814       7 -58.5811       8 -58.5810       9 -58.5812      10 -58.5815
      11 -58.5746      12 -58.5809      13 -58.5813      14 -58.5833      15 -58.5844
      16 -58.5814      17 -58.5821      18 -58.5817      19 -58.5828      20 -58.5839
      21 -58.5822      22 -58.5810      23 -58.5836      24 -58.5836      25 -58.5780
      26 -58.5820      27 -58.5829      28 -58.5832      29 -58.5833      30 -58.5825
      31 -58.5786      32 -58.5739      33 -42.2547      34 -42.2739      35 -42.2523
      36 -42.2526      37 -42.2708      38 -42.2535      39 -42.2527      40 -42.2534
      41 -42.2559      42 -42.2545      43 -42.2944      44 -42.2714      45 -42.2524
      46 -42.2945      47 -42.2533      48 -42.2540      49 -42.2542      50 -42.2535
      51 -42.2527      52 -42.2535      53 -42.2529      54 -42.2528      55 -42.2523
      56 -42.2537      57 -42.2545      58 -42.2551      59 -42.2527      60 -42.2524
      61 -42.2746      62 -42.2553      63 -42.2523      64 -42.2541      65 -72.1743
      66 -72.1748      67 -72.1790      68 -72.1740      69 -72.1875      70 -72.1735
      71 -72.1735      72 -72.1714      73 -72.1731      74 -72.1875      75 -72.1735
      76 -72.1783      77 -72.1737      78 -72.1739      79 -72.1727      80 -72.1732
      81 -72.1723      82 -72.1725      83 -72.1718      84 -72.1718      85 -72.1713
      86 -72.1717      87 -72.1714      88 -72.1713      89 -72.1811      90 -72.1712
      91 -72.1716      92 -72.1717      93 -72.1724      94 -72.1720      95 -72.1725
      96 -72.1804
 
 
 
 E-fermi :  -6.6482     XC(G=0):  -3.4350     alpha+bet : -2.3487

 Fermi energy:        -6.6481560638

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.4850      2.00000
      2     -21.4764      2.00000
      3     -21.4614      2.00000
      4     -21.4422      2.00000
      5     -21.4201      2.00000
      6     -21.3968      2.00000
      7     -21.3742      2.00000
      8     -21.3676      2.00000
      9     -21.3673      2.00000
     10     -21.3624      2.00000
     11     -21.3611      2.00000
     12     -21.3541      2.00000
     13     -21.3527      2.00000
     14     -21.3488      2.00000
     15     -21.3405      2.00000
     16     -21.3387      2.00000
     17     -21.3321      2.00000
     18     -21.3266      2.00000
     19     -21.3243      2.00000
     20     -21.3177      2.00000
     21     -21.3122      2.00000
     22     -21.3113      2.00000
     23     -21.3073      2.00000
     24     -21.3035      2.00000
     25     -21.3002      2.00000
     26     -21.2999      2.00000
     27     -21.2924      2.00000
     28     -21.2757      2.00000
     29     -21.2600      2.00000
     30     -21.2468      2.00000
     31     -21.2369      2.00000
     32     -21.2299      2.00000
     33     -12.4962      2.00000
     34     -12.4957      2.00000
     35     -12.4934      2.00000
     36     -12.4900      2.00000
     37     -12.4844      2.00000
     38     -12.4765      2.00000
     39     -12.4671      2.00000
     40     -12.4581      2.00000
     41     -12.4521      2.00000
     42     -12.4504      2.00000
     43     -12.4491      2.00000
     44     -12.4472      2.00000
     45     -12.4469      2.00000
     46     -12.4459      2.00000
     47     -12.4438      2.00000
     48     -12.4434      2.00000
     49     -12.4433      2.00000
     50     -12.4408      2.00000
     51     -12.4400      2.00000
     52     -12.4382      2.00000
     53     -12.4358      2.00000
     54     -12.4357      2.00000
     55     -12.4342      2.00000
     56     -12.4339      2.00000
     57     -12.4324      2.00000
     58     -12.4312      2.00000
     59     -12.4260      2.00000
     60     -12.4260      2.00000
     61     -12.4197      2.00000
     62     -12.4192      2.00000
     63     -12.4138      2.00000
     64     -12.4136      2.00000
     65      -8.5871      2.00000
     66      -8.5868      2.00000
     67      -8.5710      2.00000
     68      -8.5696      2.00000
     69      -8.5488      2.00000
     70      -8.5454      2.00000
     71      -8.5288      2.00000
     72      -8.5126      2.00000
     73      -8.5125      2.00000
     74      -8.5088      2.00000
     75      -8.5039      2.00000
     76      -8.5038      2.00000
     77      -8.4980      2.00000
     78      -8.4977      2.00000
     79      -8.4877      2.00000
     80      -8.4809      2.00000
     81      -8.4794      2.00000
     82      -8.4781      2.00000
     83      -8.4765      2.00000
     84      -8.4701      2.00000
     85      -8.4623      2.00000
     86      -8.4595      2.00000
     87      -8.4585      2.00000
     88      -8.4548      2.00000
     89      -8.4455      2.00000
     90      -8.4407      2.00000
     91      -8.4297      2.00000
     92      -8.4032      2.00000
     93      -8.3693      2.00000
     94      -8.3354      2.00000
     95      -8.3072      2.00000
     96      -8.2875      2.00000
     97      -8.0877      2.00000
     98      -8.0850      2.00000
     99      -7.9911      2.00000
    100      -7.9815      2.00000
    101      -7.9586      2.00000
    102      -7.9081      2.00000
    103      -7.8589      2.00000
    104      -7.8566      2.00000
    105      -7.8362      2.00000
    106      -7.8305      2.00000
    107      -7.8290      2.00000
    108      -7.8285      2.00000
    109      -7.8227      2.00000
    110      -7.8165      2.00000
    111      -7.8000      2.00000
    112      -7.7748      2.00000
    113      -7.7384      2.00000
    114      -7.6986      2.00000
    115      -7.6940      2.00000
    116      -7.6679      2.00000
    117      -7.6356      2.00000
    118      -7.5704      2.00000
    119      -7.5477      2.00000
    120      -7.5299      2.00000
    121      -7.5221      2.00000
    122      -7.5054      2.00000
    123      -7.4977      2.00000
    124      -7.4549      2.00000
    125      -7.4177      2.00000
    126      -7.3898      2.00000
    127      -7.3600      2.00000
    128      -7.3153      2.00000
    129      -7.2859      2.00000
    130      -7.2552      2.00000
    131      -7.2312      2.00000
    132      -7.1892      2.00000
    133      -7.1481      2.00000
    134      -7.1258      2.00000
    135      -7.1194      2.00000
    136      -7.0680      2.00000
    137      -7.0400      2.00000
    138      -7.0017      2.00000
    139      -6.9813      2.00000
    140      -6.9806      2.00000
    141      -6.9355      2.00000
    142      -6.9144      2.00000
    143      -6.8814      2.00000
    144      -6.8681      2.00000
    145      -6.8630      2.00000
    146      -6.8367      2.00000
    147      -6.8225      2.00000
    148      -6.8021      2.00000
    149      -6.7791      2.00000
    150      -6.7778      2.00000
    151      -6.7750      2.00000
    152      -6.7718      2.00000
    153      -6.7555      2.00000
    154      -6.7418      2.00000
    155      -6.7323      2.00000
    156      -6.7248      2.00000
    157      -6.7228      2.00000
    158      -6.7220      2.00000
    159      -6.7155      2.00000
    160      -6.7002      2.00000
    161       0.4620      0.00000
    162       0.4652      0.00000
    163       0.5375      0.00000
    164       0.5494      0.00000
    165       0.6210      0.00000
    166       0.6471      0.00000
    167       0.6602      0.00000
    168       0.6711      0.00000
    169       0.6738      0.00000
    170       0.6757      0.00000
    171       0.6853      0.00000
    172       0.6881      0.00000
    173       0.6921      0.00000
    174       0.6991      0.00000
    175       0.7061      0.00000
    176       0.7189      0.00000
    177       0.7545      0.00000
    178       0.8058      0.00000
    179       0.8207      0.00000
    180       0.8583      0.00000
    181       0.8750      0.00000
    182       0.9457      0.00000
    183       1.0109      0.00000
    184       1.0229      0.00000
    185       1.0339      0.00000
    186       1.1033      0.00000
    187       1.1135      0.00000
    188       1.1217      0.00000
    189       1.1533      0.00000
    190       1.2131      0.00000
    191       1.2277      0.00000
    192       1.3048      0.00000
    193       1.3853      0.00000
    194       1.4106      0.00000
    195       1.4357      0.00000
    196       1.4579      0.00000
    197       1.5169      0.00000
    198       1.5252      0.00000
    199       1.5513      0.00000
    200       1.5942      0.00000
    201       1.6304      0.00000
    202       1.6405      0.00000
    203       1.7080      0.00000
    204       1.7229      0.00000
    205       1.7730      0.00000
    206       1.7801      0.00000
    207       1.8042      0.00000
    208       1.8326      0.00000
    209       1.8775      0.00000
    210       1.9066      0.00000
    211       1.9377      0.00000
    212       1.9489      0.00000

 k-point     2 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.4785      2.00000
      2     -21.4701      2.00000
      3     -21.4554      2.00000
      4     -21.4366      2.00000
      5     -21.4151      2.00000
      6     -21.3996      2.00000
      7     -21.3933      2.00000
      8     -21.3924      2.00000
      9     -21.3814      2.00000
     10     -21.3714      2.00000
     11     -21.3662      2.00000
     12     -21.3525      2.00000
     13     -21.3491      2.00000
     14     -21.3416      2.00000
     15     -21.3374      2.00000
     16     -21.3350      2.00000
     17     -21.3326      2.00000
     18     -21.3272      2.00000
     19     -21.3242      2.00000
     20     -21.3185      2.00000
     21     -21.3161      2.00000
     22     -21.3128      2.00000
     23     -21.3038      2.00000
     24     -21.2963      2.00000
     25     -21.2919      2.00000
     26     -21.2851      2.00000
     27     -21.2791      2.00000
     28     -21.2773      2.00000
     29     -21.2626      2.00000
     30     -21.2497      2.00000
     31     -21.2401      2.00000
     32     -21.2332      2.00000
     33     -12.4963      2.00000
     34     -12.4955      2.00000
     35     -12.4925      2.00000
     36     -12.4888      2.00000
     37     -12.4833      2.00000
     38     -12.4759      2.00000
     39     -12.4690      2.00000
     40     -12.4671      2.00000
     41     -12.4649      2.00000
     42     -12.4636      2.00000
     43     -12.4596      2.00000
     44     -12.4582      2.00000
     45     -12.4550      2.00000
     46     -12.4516      2.00000
     47     -12.4499      2.00000
     48     -12.4451      2.00000
     49     -12.4428      2.00000
     50     -12.4403      2.00000
     51     -12.4370      2.00000
     52     -12.4346      2.00000
     53     -12.4334      2.00000
     54     -12.4313      2.00000
     55     -12.4270      2.00000
     56     -12.4241      2.00000
     57     -12.4223      2.00000
     58     -12.4220      2.00000
     59     -12.4202      2.00000
     60     -12.4198      2.00000
     61     -12.4169      2.00000
     62     -12.4138      2.00000
     63     -12.4134      2.00000
     64     -12.4060      2.00000
     65      -8.6198      2.00000
     66      -8.5991      2.00000
     67      -8.5689      2.00000
     68      -8.5528      2.00000
     69      -8.5452      2.00000
     70      -8.5407      2.00000
     71      -8.5334      2.00000
     72      -8.5326      2.00000
     73      -8.5301      2.00000
     74      -8.5191      2.00000
     75      -8.5112      2.00000
     76      -8.5068      2.00000
     77      -8.4950      2.00000
     78      -8.4863      2.00000
     79      -8.4821      2.00000
     80      -8.4735      2.00000
     81      -8.4674      2.00000
     82      -8.4661      2.00000
     83      -8.4638      2.00000
     84      -8.4551      2.00000
     85      -8.4511      2.00000
     86      -8.4434      2.00000
     87      -8.4421      2.00000
     88      -8.4412      2.00000
     89      -8.4251      2.00000
     90      -8.4236      2.00000
     91      -8.4077      2.00000
     92      -8.4011      2.00000
     93      -8.3737      2.00000
     94      -8.3443      2.00000
     95      -8.3175      2.00000
     96      -8.2987      2.00000
     97      -8.1519      2.00000
     98      -8.0493      2.00000
     99      -8.0445      2.00000
    100      -8.0267      2.00000
    101      -8.0002      2.00000
    102      -7.9915      2.00000
    103      -7.9507      2.00000
    104      -7.9346      2.00000
    105      -7.9193      2.00000
    106      -7.9089      2.00000
    107      -7.8949      2.00000
    108      -7.8783      2.00000
    109      -7.8166      2.00000
    110      -7.7771      2.00000
    111      -7.7411      2.00000
    112      -7.7314      2.00000
    113      -7.6626      2.00000
    114      -7.6233      2.00000
    115      -7.6017      2.00000
    116      -7.5700      2.00000
    117      -7.5573      2.00000
    118      -7.5506      2.00000
    119      -7.5345      2.00000
    120      -7.5203      2.00000
    121      -7.4893      2.00000
    122      -7.4808      2.00000
    123      -7.4441      2.00000
    124      -7.4296      2.00000
    125      -7.4003      2.00000
    126      -7.3688      2.00000
    127      -7.3634      2.00000
    128      -7.2935      2.00000
    129      -7.2878      2.00000
    130      -7.2676      2.00000
    131      -7.2314      2.00000
    132      -7.1854      2.00000
    133      -7.1486      2.00000
    134      -7.1142      2.00000
    135      -7.1050      2.00000
    136      -7.0651      2.00000
    137      -7.0412      2.00000
    138      -7.0033      2.00000
    139      -6.9908      2.00000
    140      -6.9734      2.00000
    141      -6.9492      2.00000
    142      -6.9163      2.00000
    143      -6.9062      2.00000
    144      -6.8747      2.00000
    145      -6.8670      2.00000
    146      -6.8599      2.00000
    147      -6.8384      2.00000
    148      -6.8354      2.00000
    149      -6.8079      2.00000
    150      -6.8039      2.00000
    151      -6.7823      2.00000
    152      -6.7748      2.00000
    153      -6.7686      2.00000
    154      -6.7422      2.00000
    155      -6.7266      2.00000
    156      -6.7249      2.00000
    157      -6.7216      2.00000
    158      -6.7198      2.00000
    159      -6.7164      2.00000
    160      -6.7084      2.00000
    161       0.3832      0.00000
    162       0.4527      0.00000
    163       0.4660      0.00000
    164       0.4800      0.00000
    165       0.5245      0.00000
    166       0.5644      0.00000
    167       0.5809      0.00000
    168       0.5989      0.00000
    169       0.6373      0.00000
    170       0.6435      0.00000
    171       0.6492      0.00000
    172       0.6713      0.00000
    173       0.6991      0.00000
    174       0.7587      0.00000
    175       0.7642      0.00000
    176       0.7797      0.00000
    177       0.8366      0.00000
    178       0.8944      0.00000
    179       0.9203      0.00000
    180       0.9518      0.00000
    181       0.9752      0.00000
    182       0.9960      0.00000
    183       1.0471      0.00000
    184       1.0874      0.00000
    185       1.0910      0.00000
    186       1.1381      0.00000
    187       1.1469      0.00000
    188       1.1871      0.00000
    189       1.1962      0.00000
    190       1.2255      0.00000
    191       1.2376      0.00000
    192       1.2850      0.00000
    193       1.3336      0.00000
    194       1.3492      0.00000
    195       1.3937      0.00000
    196       1.4556      0.00000
    197       1.4805      0.00000
    198       1.5548      0.00000
    199       1.5659      0.00000
    200       1.6303      0.00000
    201       1.6622      0.00000
    202       1.6722      0.00000
    203       1.7115      0.00000
    204       1.7311      0.00000
    205       1.7769      0.00000
    206       1.7958      0.00000
    207       1.8005      0.00000
    208       1.8645      0.00000
    209       1.8897      0.00000
    210       1.9021      0.00000
    211       1.9270      0.00000
    212       1.9485      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.4599      2.00000
      2     -21.4520      2.00000
      3     -21.4383      2.00000
      4     -21.4322      2.00000
      5     -21.4250      2.00000
      6     -21.4207      2.00000
      7     -21.4121      2.00000
      8     -21.4012      2.00000
      9     -21.3954      2.00000
     10     -21.3806      2.00000
     11     -21.3770      2.00000
     12     -21.3595      2.00000
     13     -21.3593      2.00000
     14     -21.3448      2.00000
     15     -21.3391      2.00000
     16     -21.3329      2.00000
     17     -21.3282      2.00000
     18     -21.3271      2.00000
     19     -21.3226      2.00000
     20     -21.3158      2.00000
     21     -21.3132      2.00000
     22     -21.3017      2.00000
     23     -21.2977      2.00000
     24     -21.2881      2.00000
     25     -21.2825      2.00000
     26     -21.2750      2.00000
     27     -21.2697      2.00000
     28     -21.2652      2.00000
     29     -21.2587      2.00000
     30     -21.2584      2.00000
     31     -21.2495      2.00000
     32     -21.2429      2.00000
     33     -12.4935      2.00000
     34     -12.4925      2.00000
     35     -12.4891      2.00000
     36     -12.4855      2.00000
     37     -12.4839      2.00000
     38     -12.4821      2.00000
     39     -12.4804      2.00000
     40     -12.4784      2.00000
     41     -12.4747      2.00000
     42     -12.4731      2.00000
     43     -12.4695      2.00000
     44     -12.4648      2.00000
     45     -12.4627      2.00000
     46     -12.4560      2.00000
     47     -12.4537      2.00000
     48     -12.4473      2.00000
     49     -12.4435      2.00000
     50     -12.4402      2.00000
     51     -12.4348      2.00000
     52     -12.4320      2.00000
     53     -12.4304      2.00000
     54     -12.4272      2.00000
     55     -12.4243      2.00000
     56     -12.4216      2.00000
     57     -12.4195      2.00000
     58     -12.4182      2.00000
     59     -12.4137      2.00000
     60     -12.4093      2.00000
     61     -12.4087      2.00000
     62     -12.4044      2.00000
     63     -12.4009      2.00000
     64     -12.4004      2.00000
     65      -8.6230      2.00000
     66      -8.6007      2.00000
     67      -8.5975      2.00000
     68      -8.5752      2.00000
     69      -8.5686      2.00000
     70      -8.5462      2.00000
     71      -8.5415      2.00000
     72      -8.5385      2.00000
     73      -8.5342      2.00000
     74      -8.5285      2.00000
     75      -8.5163      2.00000
     76      -8.5068      2.00000
     77      -8.4864      2.00000
     78      -8.4791      2.00000
     79      -8.4576      2.00000
     80      -8.4536      2.00000
     81      -8.4515      2.00000
     82      -8.4476      2.00000
     83      -8.4378      2.00000
     84      -8.4284      2.00000
     85      -8.4242      2.00000
     86      -8.4162      2.00000
     87      -8.4105      2.00000
     88      -8.4013      2.00000
     89      -8.3964      2.00000
     90      -8.3925      2.00000
     91      -8.3861      2.00000
     92      -8.3793      2.00000
     93      -8.3714      2.00000
     94      -8.3631      2.00000
     95      -8.3457      2.00000
     96      -8.3303      2.00000
     97      -8.2033      2.00000
     98      -8.1850      2.00000
     99      -8.1724      2.00000
    100      -8.1233      2.00000
    101      -8.0741      2.00000
    102      -8.0581      2.00000
    103      -7.9866      2.00000
    104      -7.9286      2.00000
    105      -7.9170      2.00000
    106      -7.9080      2.00000
    107      -7.8876      2.00000
    108      -7.8496      2.00000
    109      -7.8334      2.00000
    110      -7.8030      2.00000
    111      -7.7606      2.00000
    112      -7.7317      2.00000
    113      -7.7097      2.00000
    114      -7.6288      2.00000
    115      -7.5784      2.00000
    116      -7.5555      2.00000
    117      -7.5314      2.00000
    118      -7.5043      2.00000
    119      -7.4844      2.00000
    120      -7.4333      2.00000
    121      -7.4102      2.00000
    122      -7.3855      2.00000
    123      -7.3731      2.00000
    124      -7.3547      2.00000
    125      -7.3230      2.00000
    126      -7.2947      2.00000
    127      -7.2798      2.00000
    128      -7.2532      2.00000
    129      -7.2452      2.00000
    130      -7.2082      2.00000
    131      -7.2022      2.00000
    132      -7.1653      2.00000
    133      -7.1614      2.00000
    134      -7.1281      2.00000
    135      -7.1057      2.00000
    136      -7.0921      2.00000
    137      -7.0692      2.00000
    138      -7.0427      2.00000
    139      -7.0283      2.00000
    140      -7.0060      2.00000
    141      -6.9756      2.00000
    142      -6.9608      2.00000
    143      -6.9417      2.00000
    144      -6.9293      2.00000
    145      -6.9087      2.00000
    146      -6.8776      2.00000
    147      -6.8616      2.00000
    148      -6.8534      2.00000
    149      -6.8192      2.00000
    150      -6.7939      2.00000
    151      -6.7874      2.00000
    152      -6.7841      2.00000
    153      -6.7730      2.00000
    154      -6.7624      2.00000
    155      -6.7381      2.00000
    156      -6.7318      2.00000
    157      -6.7291      2.00000
    158      -6.7218      2.00000
    159      -6.7199      2.00000
    160      -6.7078      2.00000
    161       0.3314      0.00000
    162       0.3393      0.00000
    163       0.3633      0.00000
    164       0.4160      0.00000
    165       0.4241      0.00000
    166       0.4862      0.00000
    167       0.5593      0.00000
    168       0.5703      0.00000
    169       0.6568      0.00000
    170       0.6616      0.00000
    171       0.6890      0.00000
    172       0.7208      0.00000
    173       0.7330      0.00000
    174       0.7442      0.00000
    175       0.7591      0.00000
    176       0.8165      0.00000
    177       0.8442      0.00000
    178       0.8960      0.00000
    179       0.9490      0.00000
    180       0.9926      0.00000
    181       1.0073      0.00000
    182       1.0417      0.00000
    183       1.0980      0.00000
    184       1.1428      0.00000
    185       1.1650      0.00000
    186       1.1840      0.00000
    187       1.1988      0.00000
    188       1.2504      0.00000
    189       1.2785      0.00000
    190       1.3272      0.00000
    191       1.3532      0.00000
    192       1.3678      0.00000
    193       1.3953      0.00000
    194       1.4185      0.00000
    195       1.4379      0.00000
    196       1.4967      0.00000
    197       1.5083      0.00000
    198       1.5446      0.00000
    199       1.5542      0.00000
    200       1.5771      0.00000
    201       1.6338      0.00000
    202       1.6369      0.00000
    203       1.7077      0.00000
    204       1.7272      0.00000
    205       1.7471      0.00000
    206       1.7852      0.00000
    207       1.8325      0.00000
    208       1.8437      0.00000
    209       1.8464      0.00000
    210       1.9044      0.00000
    211       1.9227      0.00000
    212       1.9570      0.00000

 k-point     4 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -21.4436      2.00000
      2     -21.4363      2.00000
      3     -21.4235      2.00000
      4     -21.4071      2.00000
      5     -21.3883      2.00000
      6     -21.3687      2.00000
      7     -21.3496      2.00000
      8     -21.3431      2.00000
      9     -21.3429      2.00000
     10     -21.3390      2.00000
     11     -21.3379      2.00000
     12     -21.3325      2.00000
     13     -21.3309      2.00000
     14     -21.3281      2.00000
     15     -21.3210      2.00000
     16     -21.3193      2.00000
     17     -21.3146      2.00000
     18     -21.3099      2.00000
     19     -21.3073      2.00000
     20     -21.3025      2.00000
     21     -21.2979      2.00000
     22     -21.2971      2.00000
     23     -21.2940      2.00000
     24     -21.2904      2.00000
     25     -21.2880      2.00000
     26     -21.2878      2.00000
     27     -21.2831      2.00000
     28     -21.2703      2.00000
     29     -21.2582      2.00000
     30     -21.2482      2.00000
     31     -21.2409      2.00000
     32     -21.2354      2.00000
     33     -12.7409      2.00000
     34     -12.7404      2.00000
     35     -12.7384      2.00000
     36     -12.7377      2.00000
     37     -12.7361      2.00000
     38     -12.7316      2.00000
     39     -12.7259      2.00000
     40     -12.7228      2.00000
     41     -12.7220      2.00000
     42     -12.7217      2.00000
     43     -12.7205      2.00000
     44     -12.7184      2.00000
     45     -12.7182      2.00000
     46     -12.7177      2.00000
     47     -12.7123      2.00000
     48     -12.7115      2.00000
     49     -12.7053      2.00000
     50     -12.7047      2.00000
     51     -12.6994      2.00000
     52     -12.6979      2.00000
     53     -12.6950      2.00000
     54     -12.6931      2.00000
     55     -12.6922      2.00000
     56     -12.6921      2.00000
     57     -12.6903      2.00000
     58     -12.6901      2.00000
     59     -12.6899      2.00000
     60     -12.6895      2.00000
     61     -12.6852      2.00000
     62     -12.6849      2.00000
     63     -12.6804      2.00000
     64     -12.6802      2.00000
     65      -8.1581      2.00000
     66      -8.1580      2.00000
     67      -8.1442      2.00000
     68      -8.1442      2.00000
     69      -8.1242      2.00000
     70      -8.1231      2.00000
     71      -8.1119      2.00000
     72      -8.1116      2.00000
     73      -8.1060      2.00000
     74      -8.1057      2.00000
     75      -8.1028      2.00000
     76      -8.1001      2.00000
     77      -8.0939      2.00000
     78      -8.0937      2.00000
     79      -8.0860      2.00000
     80      -8.0840      2.00000
     81      -8.0827      2.00000
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     83      -8.0768      2.00000
     84      -8.0768      2.00000
     85      -8.0722      2.00000
     86      -8.0640      2.00000
     87      -8.0486      2.00000
     88      -8.0434      2.00000
     89      -8.0390      2.00000
     90      -8.0289      2.00000
     91      -8.0086      2.00000
     92      -7.9966      2.00000
     93      -7.9772      2.00000
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     97      -7.9008      2.00000
     98      -7.8905      2.00000
     99      -7.8161      2.00000
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    106      -7.6778      2.00000
    107      -7.6718      2.00000
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    109      -7.6637      2.00000
    110      -7.6527      2.00000
    111      -7.6336      2.00000
    112      -7.6126      2.00000
    113      -7.5812      2.00000
    114      -7.5628      2.00000
    115      -7.5555      2.00000
    116      -7.5362      2.00000
    117      -7.5048      2.00000
    118      -7.4569      2.00000
    119      -7.4478      2.00000
    120      -7.4255      2.00000
    121      -7.4211      2.00000
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    123      -7.4024      2.00000
    124      -7.3642      2.00000
    125      -7.3382      2.00000
    126      -7.3133      2.00000
    127      -7.2818      2.00000
    128      -7.2629      2.00000
    129      -7.2360      2.00000
    130      -7.2061      2.00000
    131      -7.1966      2.00000
    132      -7.1458      2.00000
    133      -7.1335      2.00000
    134      -7.1094      2.00000
    135      -7.1005      2.00000
    136      -7.0703      2.00000
    137      -7.0276      2.00000
    138      -7.0196      2.00000
    139      -7.0025      2.00000
    140      -6.9972      2.00000
    141      -6.9695      2.00000
    142      -6.9296      2.00000
    143      -6.9281      2.00000
    144      -6.9181      2.00000
    145      -6.9177      2.00000
    146      -6.8930      2.00000
    147      -6.8659      2.00000
    148      -6.8588      2.00000
    149      -6.8587      2.00000
    150      -6.8569      2.00000
    151      -6.8432      2.00000
    152      -6.8263      2.00000
    153      -6.8230      2.00000
    154      -6.8228      2.00000
    155      -6.8143      2.00000
    156      -6.8133      2.00000
    157      -6.8054      2.00000
    158      -6.7997      2.00000
    159      -6.7957      2.00000
    160      -6.7911      2.00000
    161       0.3082      0.00000
    162       0.3092      0.00000
    163       0.3387      0.00000
    164       0.3425      0.00000
    165       0.3912      0.00000
    166       0.4007      0.00000
    167       0.4453      0.00000
    168       0.4463      0.00000
    169       0.4560      0.00000
    170       0.4560      0.00000
    171       0.4578      0.00000
    172       0.4670      0.00000
    173       0.4735      0.00000
    174       0.4800      0.00000
    175       0.4857      0.00000
    176       0.4867      0.00000
    177       0.4924      0.00000
    178       0.4956      0.00000
    179       0.5000      0.00000
    180       0.5019      0.00000
    181       0.5039      0.00000
    182       0.5199      0.00000
    183       0.5224      0.00000
    184       0.5594      0.00000
    185       0.6100      0.00000
    186       0.6968      0.00000
    187       0.8282      0.00000
    188       0.8831      0.00000
    189       0.8989      0.00000
    190       0.9590      0.00000
    191       0.9606      0.00000
    192       0.9776      0.00000
    193       0.9974      0.00000
    194       1.0297      0.00000
    195       1.0308      0.00000
    196       1.0590      0.00000
    197       1.0596      0.00000
    198       1.1071      0.00000
    199       1.1294      0.00000
    200       1.1354      0.00000
    201       1.1837      0.00000
    202       1.2314      0.00000
    203       1.2542      0.00000
    204       1.2638      0.00000
    205       1.2774      0.00000
    206       1.3308      0.00000
    207       1.3851      0.00000
    208       1.4048      0.00000
    209       1.4162      0.00000
    210       1.4558      0.00000
    211       1.4693      0.00000
    212       1.5315      0.00000

 k-point     5 :       0.2000   -0.0000    0.2000
  band No.  band energies     occupation 
      1     -21.4379      2.00000
      2     -21.4308      2.00000
      3     -21.4183      2.00000
      4     -21.4023      2.00000
      5     -21.3841      2.00000
      6     -21.3703      2.00000
      7     -21.3652      2.00000
      8     -21.3649      2.00000
      9     -21.3551      2.00000
     10     -21.3473      2.00000
     11     -21.3424      2.00000
     12     -21.3315      2.00000
     13     -21.3282      2.00000
     14     -21.3212      2.00000
     15     -21.3183      2.00000
     16     -21.3161      2.00000
     17     -21.3150      2.00000
     18     -21.3099      2.00000
     19     -21.3072      2.00000
     20     -21.3027      2.00000
     21     -21.3005      2.00000
     22     -21.2993      2.00000
     23     -21.2908      2.00000
     24     -21.2863      2.00000
     25     -21.2816      2.00000
     26     -21.2766      2.00000
     27     -21.2719      2.00000
     28     -21.2709      2.00000
     29     -21.2599      2.00000
     30     -21.2502      2.00000
     31     -21.2430      2.00000
     32     -21.2377      2.00000
     33     -12.7461      2.00000
     34     -12.7447      2.00000
     35     -12.7412      2.00000
     36     -12.7379      2.00000
     37     -12.7355      2.00000
     38     -12.7350      2.00000
     39     -12.7329      2.00000
     40     -12.7299      2.00000
     41     -12.7292      2.00000
     42     -12.7243      2.00000
     43     -12.7236      2.00000
     44     -12.7189      2.00000
     45     -12.7177      2.00000
     46     -12.7141      2.00000
     47     -12.7126      2.00000
     48     -12.7107      2.00000
     49     -12.7076      2.00000
     50     -12.7063      2.00000
     51     -12.7039      2.00000
     52     -12.7005      2.00000
     53     -12.6990      2.00000
     54     -12.6951      2.00000
     55     -12.6919      2.00000
     56     -12.6909      2.00000
     57     -12.6896      2.00000
     58     -12.6870      2.00000
     59     -12.6830      2.00000
     60     -12.6819      2.00000
     61     -12.6769      2.00000
     62     -12.6750      2.00000
     63     -12.6724      2.00000
     64     -12.6685      2.00000
     65      -8.1922      2.00000
     66      -8.1725      2.00000
     67      -8.1430      2.00000
     68      -8.1418      2.00000
     69      -8.1167      2.00000
     70      -8.1142      2.00000
     71      -8.1078      2.00000
     72      -8.1040      2.00000
     73      -8.1010      2.00000
     74      -8.0983      2.00000
     75      -8.0966      2.00000
     76      -8.0963      2.00000
     77      -8.0946      2.00000
     78      -8.0918      2.00000
     79      -8.0914      2.00000
     80      -8.0800      2.00000
     81      -8.0786      2.00000
     82      -8.0752      2.00000
     83      -8.0730      2.00000
     84      -8.0711      2.00000
     85      -8.0587      2.00000
     86      -8.0556      2.00000
     87      -8.0473      2.00000
     88      -8.0393      2.00000
     89      -8.0359      2.00000
     90      -8.0294      2.00000
     91      -8.0174      2.00000
     92      -7.9906      2.00000
     93      -7.9651      2.00000
     94      -7.9548      2.00000
     95      -7.9241      2.00000
     96      -7.9197      2.00000
     97      -7.9007      2.00000
     98      -7.8537      2.00000
     99      -7.8521      2.00000
    100      -7.8385      2.00000
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    112      -7.5871      2.00000
    113      -7.5332      2.00000
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    140      -6.9957      2.00000
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    143      -6.9326      2.00000
    144      -6.9213      2.00000
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    147      -6.8860      2.00000
    148      -6.8674      2.00000
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    150      -6.8619      2.00000
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    160      -6.8030      2.00000
    161       0.2328      0.00000
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    164       0.2951      0.00000
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    166       0.3439      0.00000
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    168       0.4044      0.00000
    169       0.4136      0.00000
    170       0.4260      0.00000
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    175       0.4940      0.00000
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    177       0.5194      0.00000
    178       0.5316      0.00000
    179       0.5629      0.00000
    180       0.5739      0.00000
    181       0.6155      0.00000
    182       0.6533      0.00000
    183       0.6808      0.00000
    184       0.6892      0.00000
    185       0.7190      0.00000
    186       0.7452      0.00000
    187       0.8054      0.00000
    188       0.8471      0.00000
    189       0.8512      0.00000
    190       0.8794      0.00000
    191       0.9131      0.00000
    192       0.9208      0.00000
    193       0.9453      0.00000
    194       0.9723      0.00000
    195       1.0161      0.00000
    196       1.0307      0.00000
    197       1.0800      0.00000
    198       1.0858      0.00000
    199       1.1445      0.00000
    200       1.2055      0.00000
    201       1.2251      0.00000
    202       1.2355      0.00000
    203       1.2452      0.00000
    204       1.2963      0.00000
    205       1.3211      0.00000
    206       1.3615      0.00000
    207       1.3763      0.00000
    208       1.4017      0.00000
    209       1.4360      0.00000
    210       1.4458      0.00000
    211       1.4906      0.00000
    212       1.5185      0.00000

 k-point     6 :       0.4000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -21.4219      2.00000
      2     -21.4153      2.00000
      3     -21.4036      2.00000
      4     -21.3980      2.00000
      5     -21.3921      2.00000
      6     -21.3888      2.00000
      7     -21.3811      2.00000
      8     -21.3724      2.00000
      9     -21.3669      2.00000
     10     -21.3553      2.00000
     11     -21.3512      2.00000
     12     -21.3379      2.00000
     13     -21.3363      2.00000
     14     -21.3240      2.00000
     15     -21.3208      2.00000
     16     -21.3147      2.00000
     17     -21.3100      2.00000
     18     -21.3090      2.00000
     19     -21.3057      2.00000
     20     -21.3022      2.00000
     21     -21.2982      2.00000
     22     -21.2892      2.00000
     23     -21.2874      2.00000
     24     -21.2787      2.00000
     25     -21.2750      2.00000
     26     -21.2687      2.00000
     27     -21.2648      2.00000
     28     -21.2613      2.00000
     29     -21.2565      2.00000
     30     -21.2561      2.00000
     31     -21.2497      2.00000
     32     -21.2446      2.00000
     33     -12.7503      2.00000
     34     -12.7485      2.00000
     35     -12.7469      2.00000
     36     -12.7449      2.00000
     37     -12.7429      2.00000
     38     -12.7401      2.00000
     39     -12.7364      2.00000
     40     -12.7347      2.00000
     41     -12.7308      2.00000
     42     -12.7280      2.00000
     43     -12.7263      2.00000
     44     -12.7221      2.00000
     45     -12.7204      2.00000
     46     -12.7177      2.00000
     47     -12.7138      2.00000
     48     -12.7127      2.00000
     49     -12.7084      2.00000
     50     -12.7062      2.00000
     51     -12.7041      2.00000
     52     -12.7002      2.00000
     53     -12.6977      2.00000
     54     -12.6963      2.00000
     55     -12.6920      2.00000
     56     -12.6877      2.00000
     57     -12.6862      2.00000
     58     -12.6795      2.00000
     59     -12.6772      2.00000
     60     -12.6722      2.00000
     61     -12.6680      2.00000
     62     -12.6658      2.00000
     63     -12.6607      2.00000
     64     -12.6605      2.00000
     65      -8.1965      2.00000
     66      -8.1764      2.00000
     67      -8.1739      2.00000
     68      -8.1520      2.00000
     69      -8.1391      2.00000
     70      -8.1158      2.00000
     71      -8.1020      2.00000
     72      -8.1014      2.00000
     73      -8.0959      2.00000
     74      -8.0917      2.00000
     75      -8.0912      2.00000
     76      -8.0887      2.00000
     77      -8.0836      2.00000
     78      -8.0832      2.00000
     79      -8.0810      2.00000
     80      -8.0782      2.00000
     81      -8.0728      2.00000
     82      -8.0714      2.00000
     83      -8.0665      2.00000
     84      -8.0547      2.00000
     85      -8.0462      2.00000
     86      -8.0424      2.00000
     87      -8.0289      2.00000
     88      -8.0173      2.00000
     89      -8.0137      2.00000
     90      -7.9997      2.00000
     91      -7.9934      2.00000
     92      -7.9811      2.00000
     93      -7.9787      2.00000
     94      -7.9665      2.00000
     95      -7.9544      2.00000
     96      -7.9419      2.00000
     97      -7.9339      2.00000
     98      -7.9302      2.00000
     99      -7.9116      2.00000
    100      -7.9075      2.00000
    101      -7.8805      2.00000
    102      -7.8422      2.00000
    103      -7.8304      2.00000
    104      -7.7792      2.00000
    105      -7.7683      2.00000
    106      -7.7536      2.00000
    107      -7.7392      2.00000
    108      -7.7139      2.00000
    109      -7.6961      2.00000
    110      -7.6675      2.00000
    111      -7.6175      2.00000
    112      -7.6025      2.00000
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    114      -7.5059      2.00000
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    125      -7.2513      2.00000
    126      -7.2320      2.00000
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    128      -7.2049      2.00000
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    131      -7.1568      2.00000
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    135      -7.0903      2.00000
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    140      -7.0015      2.00000
    141      -6.9897      2.00000
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    144      -6.9421      2.00000
    145      -6.9412      2.00000
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    150      -6.8702      2.00000
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    160      -6.8074      2.00000
    161       0.1910      0.00000
    162       0.1927      0.00000
    163       0.2126      0.00000
    164       0.2368      0.00000
    165       0.2494      0.00000
    166       0.2972      0.00000
    167       0.3150      0.00000
    168       0.3562      0.00000
    169       0.4210      0.00000
    170       0.4234      0.00000
    171       0.4827      0.00000
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    175       0.5212      0.00000
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    177       0.5554      0.00000
    178       0.5584      0.00000
    179       0.5891      0.00000
    180       0.6131      0.00000
    181       0.6490      0.00000
    182       0.6882      0.00000
    183       0.7107      0.00000
    184       0.7394      0.00000
    185       0.7589      0.00000
    186       0.7736      0.00000
    187       0.8032      0.00000
    188       0.8501      0.00000
    189       0.8839      0.00000
    190       0.9008      0.00000
    191       0.9111      0.00000
    192       0.9391      0.00000
    193       0.9876      0.00000
    194       1.0192      0.00000
    195       1.0362      0.00000
    196       1.0463      0.00000
    197       1.0594      0.00000
    198       1.0858      0.00000
    199       1.1393      0.00000
    200       1.1486      0.00000
    201       1.1938      0.00000
    202       1.2261      0.00000
    203       1.2527      0.00000
    204       1.2900      0.00000
    205       1.3456      0.00000
    206       1.3628      0.00000
    207       1.3798      0.00000
    208       1.4161      0.00000
    209       1.4396      0.00000
    210       1.4490      0.00000
    211       1.4866      0.00000
    212       1.5098      0.00000

 k-point     7 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -21.3503      2.00000
      2     -21.3469      2.00000
      3     -21.3402      2.00000
      4     -21.3317      2.00000
      5     -21.3222      2.00000
      6     -21.3124      2.00000
      7     -21.3031      2.00000
      8     -21.2966      2.00000
      9     -21.2963      2.00000
     10     -21.2954      2.00000
     11     -21.2953      2.00000
     12     -21.2942      2.00000
     13     -21.2922      2.00000
     14     -21.2916      2.00000
     15     -21.2886      2.00000
     16     -21.2874      2.00000
     17     -21.2873      2.00000
     18     -21.2844      2.00000
     19     -21.2831      2.00000
     20     -21.2815      2.00000
     21     -21.2804      2.00000
     22     -21.2791      2.00000
     23     -21.2775      2.00000
     24     -21.2766      2.00000
     25     -21.2753      2.00000
     26     -21.2745      2.00000
     27     -21.2736      2.00000
     28     -21.2724      2.00000
     29     -21.2716      2.00000
     30     -21.2700      2.00000
     31     -21.2688      2.00000
     32     -21.2684      2.00000
     33     -13.0875      2.00000
     34     -13.0869      2.00000
     35     -13.0847      2.00000
     36     -13.0836      2.00000
     37     -13.0834      2.00000
     38     -13.0832      2.00000
     39     -13.0830      2.00000
     40     -13.0815      2.00000
     41     -13.0813      2.00000
     42     -13.0799      2.00000
     43     -13.0796      2.00000
     44     -13.0787      2.00000
     45     -13.0741      2.00000
     46     -13.0740      2.00000
     47     -13.0666      2.00000
     48     -13.0666      2.00000
     49     -13.0587      2.00000
     50     -13.0586      2.00000
     51     -13.0516      2.00000
     52     -13.0514      2.00000
     53     -13.0467      2.00000
     54     -13.0463      2.00000
     55     -13.0452      2.00000
     56     -13.0449      2.00000
     57     -13.0429      2.00000
     58     -13.0429      2.00000
     59     -13.0419      2.00000
     60     -13.0419      2.00000
     61     -13.0390      2.00000
     62     -13.0389      2.00000
     63     -13.0381      2.00000
     64     -13.0380      2.00000
     65      -7.6018      2.00000
     66      -7.6012      2.00000
     67      -7.5912      2.00000
     68      -7.5901      2.00000
     69      -7.5792      2.00000
     70      -7.5781      2.00000
     71      -7.5765      2.00000
     72      -7.5764      2.00000
     73      -7.5729      2.00000
     74      -7.5725      2.00000
     75      -7.5686      2.00000
     76      -7.5673      2.00000
     77      -7.5661      2.00000
     78      -7.5655      2.00000
     79      -7.5606      2.00000
     80      -7.5591      2.00000
     81      -7.5583      2.00000
     82      -7.5580      2.00000
     83      -7.5492      2.00000
     84      -7.5477      2.00000
     85      -7.5330      2.00000
     86      -7.5244      2.00000
     87      -7.5084      2.00000
     88      -7.5020      2.00000
     89      -7.4772      2.00000
     90      -7.4512      2.00000
     91      -7.4406      2.00000
     92      -7.4265      2.00000
     93      -7.3990      2.00000
     94      -7.3785      2.00000
     95      -7.3729      2.00000
     96      -7.3683      2.00000
     97      -7.3527      2.00000
     98      -7.3396      2.00000
     99      -7.3270      2.00000
    100      -7.3261      2.00000
    101      -7.3157      2.00000
    102      -7.3097      2.00000
    103      -7.2943      2.00000
    104      -7.2930      2.00000
    105      -7.2918      2.00000
    106      -7.2897      2.00000
    107      -7.2891      2.00000
    108      -7.2857      2.00000
    109      -7.2766      2.00000
    110      -7.2757      2.00000
    111      -7.2564      2.00000
    112      -7.2492      2.00000
    113      -7.2433      2.00000
    114      -7.2195      2.00000
    115      -7.2184      2.00000
    116      -7.2099      2.00000
    117      -7.2078      2.00000
    118      -7.1943      2.00000
    119      -7.1920      2.00000
    120      -7.1884      2.00000
    121      -7.1835      2.00000
    122      -7.1766      2.00000
    123      -7.1735      2.00000
    124      -7.1644      2.00000
    125      -7.1539      2.00000
    126      -7.1437      2.00000
    127      -7.1427      2.00000
    128      -7.1285      2.00000
    129      -7.1234      2.00000
    130      -7.1131      2.00000
    131      -7.1099      2.00000
    132      -7.1057      2.00000
    133      -7.1000      2.00000
    134      -7.0979      2.00000
    135      -7.0938      2.00000
    136      -7.0925      2.00000
    137      -7.0884      2.00000
    138      -7.0829      2.00000
    139      -7.0813      2.00000
    140      -7.0750      2.00000
    141      -7.0725      2.00000
    142      -7.0668      2.00000
    143      -7.0645      2.00000
    144      -7.0606      2.00000
    145      -7.0529      2.00000
    146      -7.0506      2.00000
    147      -7.0500      2.00000
    148      -7.0442      2.00000
    149      -7.0412      2.00000
    150      -7.0394      2.00000
    151      -7.0342      2.00000
    152      -7.0280      2.00000
    153      -7.0269      2.00000
    154      -7.0257      2.00000
    155      -7.0174      2.00000
    156      -7.0093      2.00000
    157      -6.9979      2.00000
    158      -6.9795      2.00000
    159      -6.9639      2.00000
    160      -6.9538      2.00000
    161      -0.1434      0.00000
    162      -0.1391      0.00000
    163      -0.1049      0.00000
    164      -0.0939      0.00000
    165      -0.0385      0.00000
    166      -0.0299      0.00000
    167       0.0398      0.00000
    168       0.0485      0.00000
    169       0.1082      0.00000
    170       0.1382      0.00000
    171       0.1763      0.00000
    172       0.2030      0.00000
    173       0.2420      0.00000
    174       0.2437      0.00000
    175       0.2491      0.00000
    176       0.2531      0.00000
    177       0.2609      0.00000
    178       0.2649      0.00000
    179       0.2718      0.00000
    180       0.2719      0.00000
    181       0.2869      0.00000
    182       0.2882      0.00000
    183       0.2986      0.00000
    184       0.3313      0.00000
    185       0.3521      0.00000
    186       0.3976      0.00000
    187       0.4240      0.00000
    188       0.4283      0.00000
    189       0.4457      0.00000
    190       0.4918      0.00000
    191       0.5102      0.00000
    192       0.5106      0.00000
    193       0.5147      0.00000
    194       0.5152      0.00000
    195       0.5239      0.00000
    196       0.5299      0.00000
    197       0.5451      0.00000
    198       0.5637      0.00000
    199       0.5711      0.00000
    200       0.6054      0.00000
    201       0.6133      0.00000
    202       0.6218      0.00000
    203       0.6402      0.00000
    204       0.6531      0.00000
    205       0.6634      0.00000
    206       0.6932      0.00000
    207       0.6962      0.00000
    208       0.7068      0.00000
    209       0.7209      0.00000
    210       0.7263      0.00000
    211       0.7509      0.00000
    212       0.7715      0.00000

 k-point     8 :       0.2000   -0.0000    0.4000
  band No.  band energies     occupation 
      1     -21.3472      2.00000
      2     -21.3439      2.00000
      3     -21.3374      2.00000
      4     -21.3292      2.00000
      5     -21.3200      2.00000
      6     -21.3109      2.00000
      7     -21.3104      2.00000
      8     -21.3084      2.00000
      9     -21.3046      2.00000
     10     -21.3014      2.00000
     11     -21.2993      2.00000
     12     -21.2939      2.00000
     13     -21.2931      2.00000
     14     -21.2882      2.00000
     15     -21.2865      2.00000
     16     -21.2855      2.00000
     17     -21.2847      2.00000
     18     -21.2833      2.00000
     19     -21.2820      2.00000
     20     -21.2812      2.00000
     21     -21.2796      2.00000
     22     -21.2789      2.00000
     23     -21.2777      2.00000
     24     -21.2760      2.00000
     25     -21.2754      2.00000
     26     -21.2731      2.00000
     27     -21.2724      2.00000
     28     -21.2711      2.00000
     29     -21.2707      2.00000
     30     -21.2692      2.00000
     31     -21.2672      2.00000
     32     -21.2667      2.00000
     33     -13.0977      2.00000
     34     -13.0968      2.00000
     35     -13.0949      2.00000
     36     -13.0940      2.00000
     37     -13.0899      2.00000
     38     -13.0886      2.00000
     39     -13.0842      2.00000
     40     -13.0828      2.00000
     41     -13.0793      2.00000
     42     -13.0778      2.00000
     43     -13.0757      2.00000
     44     -13.0744      2.00000
     45     -13.0719      2.00000
     46     -13.0715      2.00000
     47     -13.0663      2.00000
     48     -13.0662      2.00000
     49     -13.0601      2.00000
     50     -13.0597      2.00000
     51     -13.0547      2.00000
     52     -13.0541      2.00000
     53     -13.0512      2.00000
     54     -13.0506      2.00000
     55     -13.0484      2.00000
     56     -13.0479      2.00000
     57     -13.0428      2.00000
     58     -13.0425      2.00000
     59     -13.0356      2.00000
     60     -13.0356      2.00000
     61     -13.0289      2.00000
     62     -13.0287      2.00000
     63     -13.0234      2.00000
     64     -13.0229      2.00000
     65      -7.6496      2.00000
     66      -7.6352      2.00000
     67      -7.6279      2.00000
     68      -7.6244      2.00000
     69      -7.6075      2.00000
     70      -7.5974      2.00000
     71      -7.5886      2.00000
     72      -7.5801      2.00000
     73      -7.5713      2.00000
     74      -7.5705      2.00000
     75      -7.5695      2.00000
     76      -7.5642      2.00000
     77      -7.5557      2.00000
     78      -7.5528      2.00000
     79      -7.5499      2.00000
     80      -7.5393      2.00000
     81      -7.5357      2.00000
     82      -7.5274      2.00000
     83      -7.5244      2.00000
     84      -7.5111      2.00000
     85      -7.5040      2.00000
     86      -7.5012      2.00000
     87      -7.4869      2.00000
     88      -7.4825      2.00000
     89      -7.4810      2.00000
     90      -7.4540      2.00000
     91      -7.4412      2.00000
     92      -7.4290      2.00000
     93      -7.4045      2.00000
     94      -7.3946      2.00000
     95      -7.3885      2.00000
     96      -7.3787      2.00000
     97      -7.3701      2.00000
     98      -7.3656      2.00000
     99      -7.3596      2.00000
    100      -7.3441      2.00000
    101      -7.3326      2.00000
    102      -7.3264      2.00000
    103      -7.3182      2.00000
    104      -7.3100      2.00000
    105      -7.3053      2.00000
    106      -7.2898      2.00000
    107      -7.2823      2.00000
    108      -7.2733      2.00000
    109      -7.2664      2.00000
    110      -7.2564      2.00000
    111      -7.2467      2.00000
    112      -7.2402      2.00000
    113      -7.2363      2.00000
    114      -7.2092      2.00000
    115      -7.1961      2.00000
    116      -7.1929      2.00000
    117      -7.1869      2.00000
    118      -7.1831      2.00000
    119      -7.1800      2.00000
    120      -7.1768      2.00000
    121      -7.1704      2.00000
    122      -7.1609      2.00000
    123      -7.1594      2.00000
    124      -7.1481      2.00000
    125      -7.1455      2.00000
    126      -7.1378      2.00000
    127      -7.1312      2.00000
    128      -7.1224      2.00000
    129      -7.1214      2.00000
    130      -7.1162      2.00000
    131      -7.1123      2.00000
    132      -7.1084      2.00000
    133      -7.1061      2.00000
    134      -7.1045      2.00000
    135      -7.1027      2.00000
    136      -7.0975      2.00000
    137      -7.0922      2.00000
    138      -7.0882      2.00000
    139      -7.0832      2.00000
    140      -7.0806      2.00000
    141      -7.0780      2.00000
    142      -7.0762      2.00000
    143      -7.0738      2.00000
    144      -7.0700      2.00000
    145      -7.0677      2.00000
    146      -7.0656      2.00000
    147      -7.0565      2.00000
    148      -7.0529      2.00000
    149      -7.0475      2.00000
    150      -7.0409      2.00000
    151      -7.0299      2.00000
    152      -7.0253      2.00000
    153      -7.0119      2.00000
    154      -7.0106      2.00000
    155      -7.0053      2.00000
    156      -6.9963      2.00000
    157      -6.9874      2.00000
    158      -6.9830      2.00000
    159      -6.9712      2.00000
    160      -6.9621      2.00000
    161      -0.1146      0.00000
    162      -0.0790      0.00000
    163      -0.0742      0.00000
    164      -0.0366      0.00000
    165      -0.0170      0.00000
    166       0.0227      0.00000
    167       0.0567      0.00000
    168       0.0888      0.00000
    169       0.1286      0.00000
    170       0.1513      0.00000
    171       0.1562      0.00000
    172       0.1838      0.00000
    173       0.1909      0.00000
    174       0.2038      0.00000
    175       0.2139      0.00000
    176       0.2177      0.00000
    177       0.2313      0.00000
    178       0.2448      0.00000
    179       0.2582      0.00000
    180       0.2692      0.00000
    181       0.2828      0.00000
    182       0.3066      0.00000
    183       0.3248      0.00000
    184       0.3550      0.00000
    185       0.3666      0.00000
    186       0.3759      0.00000
    187       0.3917      0.00000
    188       0.4197      0.00000
    189       0.4298      0.00000
    190       0.4379      0.00000
    191       0.4589      0.00000
    192       0.4660      0.00000
    193       0.4840      0.00000
    194       0.4853      0.00000
    195       0.5065      0.00000
    196       0.5222      0.00000
    197       0.5398      0.00000
    198       0.5870      0.00000
    199       0.6038      0.00000
    200       0.6121      0.00000
    201       0.6199      0.00000
    202       0.6407      0.00000
    203       0.6475      0.00000
    204       0.6546      0.00000
    205       0.6818      0.00000
    206       0.6970      0.00000
    207       0.7046      0.00000
    208       0.7403      0.00000
    209       0.7521      0.00000
    210       0.7615      0.00000
    211       0.7661      0.00000
    212       0.7817      0.00000

 k-point     9 :       0.4000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -21.3383      2.00000
      2     -21.3354      2.00000
      3     -21.3295      2.00000
      4     -21.3253      2.00000
      5     -21.3231      2.00000
      6     -21.3218      2.00000
      7     -21.3178      2.00000
      8     -21.3137      2.00000
      9     -21.3114      2.00000
     10     -21.3053      2.00000
     11     -21.3040      2.00000
     12     -21.2976      2.00000
     13     -21.2963      2.00000
     14     -21.2909      2.00000
     15     -21.2893      2.00000
     16     -21.2855      2.00000
     17     -21.2836      2.00000
     18     -21.2814      2.00000
     19     -21.2798      2.00000
     20     -21.2796      2.00000
     21     -21.2789      2.00000
     22     -21.2773      2.00000
     23     -21.2764      2.00000
     24     -21.2745      2.00000
     25     -21.2731      2.00000
     26     -21.2721      2.00000
     27     -21.2706      2.00000
     28     -21.2701      2.00000
     29     -21.2686      2.00000
     30     -21.2682      2.00000
     31     -21.2651      2.00000
     32     -21.2646      2.00000
     33     -13.1063      2.00000
     34     -13.1058      2.00000
     35     -13.1030      2.00000
     36     -13.1024      2.00000
     37     -13.0967      2.00000
     38     -13.0959      2.00000
     39     -13.0893      2.00000
     40     -13.0884      2.00000
     41     -13.0819      2.00000
     42     -13.0810      2.00000
     43     -13.0755      2.00000
     44     -13.0747      2.00000
     45     -13.0703      2.00000
     46     -13.0697      2.00000
     47     -13.0659      2.00000
     48     -13.0656      2.00000
     49     -13.0617      2.00000
     50     -13.0616      2.00000
     51     -13.0576      2.00000
     52     -13.0573      2.00000
     53     -13.0524      2.00000
     54     -13.0518      2.00000
     55     -13.0453      2.00000
     56     -13.0446      2.00000
     57     -13.0366      2.00000
     58     -13.0359      2.00000
     59     -13.0275      2.00000
     60     -13.0270      2.00000
     61     -13.0193      2.00000
     62     -13.0191      2.00000
     63     -13.0127      2.00000
     64     -13.0127      2.00000
     65      -7.6790      2.00000
     66      -7.6773      2.00000
     67      -7.6624      2.00000
     68      -7.6500      2.00000
     69      -7.6353      2.00000
     70      -7.6099      2.00000
     71      -7.6018      2.00000
     72      -7.5819      2.00000
     73      -7.5745      2.00000
     74      -7.5678      2.00000
     75      -7.5661      2.00000
     76      -7.5651      2.00000
     77      -7.5563      2.00000
     78      -7.5416      2.00000
     79      -7.5331      2.00000
     80      -7.5292      2.00000
     81      -7.5198      2.00000
     82      -7.5089      2.00000
     83      -7.5023      2.00000
     84      -7.4923      2.00000
     85      -7.4799      2.00000
     86      -7.4731      2.00000
     87      -7.4686      2.00000
     88      -7.4512      2.00000
     89      -7.4433      2.00000
     90      -7.4395      2.00000
     91      -7.4336      2.00000
     92      -7.4207      2.00000
     93      -7.4175      2.00000
     94      -7.4156      2.00000
     95      -7.4127      2.00000
     96      -7.3961      2.00000
     97      -7.3892      2.00000
     98      -7.3844      2.00000
     99      -7.3637      2.00000
    100      -7.3606      2.00000
    101      -7.3547      2.00000
    102      -7.3482      2.00000
    103      -7.3393      2.00000
    104      -7.3324      2.00000
    105      -7.3159      2.00000
    106      -7.3077      2.00000
    107      -7.2818      2.00000
    108      -7.2790      2.00000
    109      -7.2679      2.00000
    110      -7.2659      2.00000
    111      -7.2514      2.00000
    112      -7.2440      2.00000
    113      -7.2174      2.00000
    114      -7.2106      2.00000
    115      -7.1954      2.00000
    116      -7.1776      2.00000
    117      -7.1703      2.00000
    118      -7.1641      2.00000
    119      -7.1620      2.00000
    120      -7.1587      2.00000
    121      -7.1566      2.00000
    122      -7.1474      2.00000
    123      -7.1463      2.00000
    124      -7.1426      2.00000
    125      -7.1381      2.00000
    126      -7.1296      2.00000
    127      -7.1279      2.00000
    128      -7.1240      2.00000
    129      -7.1191      2.00000
    130      -7.1155      2.00000
    131      -7.1134      2.00000
    132      -7.1067      2.00000
    133      -7.1005      2.00000
    134      -7.0984      2.00000
    135      -7.0965      2.00000
    136      -7.0950      2.00000
    137      -7.0939      2.00000
    138      -7.0879      2.00000
    139      -7.0849      2.00000
    140      -7.0809      2.00000
    141      -7.0786      2.00000
    142      -7.0770      2.00000
    143      -7.0743      2.00000
    144      -7.0715      2.00000
    145      -7.0628      2.00000
    146      -7.0582      2.00000
    147      -7.0509      2.00000
    148      -7.0430      2.00000
    149      -7.0356      2.00000
    150      -7.0327      2.00000
    151      -7.0269      2.00000
    152      -7.0242      2.00000
    153      -7.0162      2.00000
    154      -7.0088      2.00000
    155      -7.0077      2.00000
    156      -7.0008      2.00000
    157      -6.9928      2.00000
    158      -6.9899      2.00000
    159      -6.9869      2.00000
    160      -6.9836      2.00000
    161       0.0097      0.00000
    162       0.0243      0.00000
    163       0.0319      0.00000
    164       0.0561      0.00000
    165       0.0653      0.00000
    166       0.0959      0.00000
    167       0.1006      0.00000
    168       0.1098      0.00000
    169       0.1260      0.00000
    170       0.1305      0.00000
    171       0.1374      0.00000
    172       0.1393      0.00000
    173       0.1465      0.00000
    174       0.1636      0.00000
    175       0.1737      0.00000
    176       0.1826      0.00000
    177       0.1957      0.00000
    178       0.2082      0.00000
    179       0.2274      0.00000
    180       0.2452      0.00000
    181       0.2513      0.00000
    182       0.2859      0.00000
    183       0.3005      0.00000
    184       0.3282      0.00000
    185       0.3496      0.00000
    186       0.3650      0.00000
    187       0.3805      0.00000
    188       0.4110      0.00000
    189       0.4201      0.00000
    190       0.4358      0.00000
    191       0.4481      0.00000
    192       0.4539      0.00000
    193       0.4647      0.00000
    194       0.4696      0.00000
    195       0.4809      0.00000
    196       0.4999      0.00000
    197       0.5155      0.00000
    198       0.5361      0.00000
    199       0.5633      0.00000
    200       0.6089      0.00000
    201       0.6234      0.00000
    202       0.6423      0.00000
    203       0.6919      0.00000
    204       0.6936      0.00000
    205       0.7121      0.00000
    206       0.7192      0.00000
    207       0.7222      0.00000
    208       0.7395      0.00000
    209       0.7529      0.00000
    210       0.7592      0.00000
    211       0.7638      0.00000
    212       0.7795      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
 
 pseudopotential strength for first ion, spin component:           1
 10.248  13.629  -0.000  -0.005   0.000   0.000   0.019  -0.000
 13.629  18.124  -0.000  -0.006   0.000   0.000   0.025  -0.000
 -0.000  -0.000  -4.356   0.000   0.000   8.521  -0.000  -0.000
 -0.005  -0.006   0.000  -4.386  -0.000  -0.000   8.567   0.000
  0.000   0.000   0.000  -0.000  -4.356  -0.000   0.000   8.521
  0.000   0.000   8.521  -0.000  -0.000 -18.803   0.000   0.000
  0.019   0.025  -0.000   8.567   0.000   0.000 -18.869  -0.000
 -0.000  -0.000  -0.000   0.000   8.521   0.000  -0.000 -18.803
 total augmentation occupancy for first ion, spin component:           1
  8.584  -3.838  -0.002  -1.187   0.002  -0.000  -0.224   0.000
 -3.838   1.840   0.002   0.762  -0.001   0.000   0.136  -0.000
 -0.002   0.002   1.180  -0.000   0.001   0.073  -0.000   0.000
 -1.187   0.762  -0.000   2.362   0.001  -0.000   0.247   0.000
  0.002  -0.001   0.001   0.001   1.181   0.000   0.000   0.073
 -0.000   0.000   0.073  -0.000   0.000   0.005  -0.000   0.000
 -0.224   0.136  -0.000   0.247   0.000  -0.000   0.030   0.000
  0.000  -0.000   0.000   0.000   0.073   0.000   0.000   0.005


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


    CHARGE:  cpu time      6.7954: real time      6.8823
    FORLOC:  cpu time      0.6940: real time      0.6972
    FORNL :  cpu time     44.2871: real time     44.6887
    STRESS:  cpu time    230.4635: real time    232.3730
    FORCOR:  cpu time      1.6097: real time      1.6179
    FORHAR:  cpu time      0.9035: real time      0.9106
    MIXING:  cpu time      0.0756: real time      0.0772
    OFIELD:  cpu time      0.0002: real time      0.0002

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -6.25802

 E6    (eV) :    -4.6761
 E8    (eV) :    -1.5820
 % E8        : 25.28
    FORVDW:  cpu time      0.5797: real time      0.5826

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   155.83732   155.83732   155.83732
  Ewald  438638.33652************448620.52272  -221.23001     0.00000     0.00000
  Hartree444309.79941************447325.03204  -157.12534    -0.00000     0.00000
  E(xc)   -1253.62815 -1253.45002 -1206.14966    -0.34975    -0.00000     0.00000
  Local  ************888437.52141************   378.22464    -0.00000    -0.00000
  n-local  -446.06125  -446.02181  -617.42675     0.07573     0.00392     0.00203
  augment    19.12863    19.14247    17.07878    -0.03397     0.00000    -0.00001
  Kinetic  5601.98195  5601.12985  4623.75561     0.36742     0.02471     0.00123
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -7.91829    -7.39620    -6.97535    -0.03221     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total       0.06781     0.22099    -0.00278    -0.10347     0.00000     0.00000
  in kB       0.03714     0.12103    -0.00152    -0.05667     0.00000     0.00000
  external pressure =        0.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     2925.52
      direct lattice vectors                 reciprocal lattice vectors
     9.339316727  0.000000000  0.000000000     0.107074214  0.063368571  0.000000000
   -43.659090861 73.770999458  0.000000000     0.000000000  0.013555462  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
     9.339316727 85.722089195  4.246223031     0.124420510  0.013555462  0.235503409


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.238E+02 0.151E+04 -.136E+03   0.238E+02 -.151E+04 0.143E+03   0.234E-01 -.429E-01 -.672E+01   -.419E-04 -.418E-04 -.437E-05
   0.238E+02 -.151E+04 -.136E+03   -.238E+02 0.151E+04 0.143E+03   -.234E-01 0.429E-01 -.672E+01   -.863E-04 0.138E-02 -.740E-05
   0.827E+01 -.126E+04 -.133E+03   -.827E+01 0.126E+04 0.140E+03   0.244E-03 0.363E-03 -.686E+01   -.187E-03 -.172E-02 0.118E-04
   0.100E-01 0.558E+03 -.133E+03   -.998E-02 -.558E+03 0.140E+03   -.371E-06 -.821E-04 -.686E+01   -.239E-03 0.176E-02 0.945E-05
   0.140E+00 -.660E+03 -.133E+03   -.140E+00 0.660E+03 0.140E+03   0.430E-05 0.936E-04 -.686E+01   -.234E-03 -.260E-02 0.331E-04
   -.149E-01 0.355E+03 -.133E+03   0.149E-01 -.355E+03 0.140E+03   -.369E-05 -.509E-04 -.686E+01   -.929E-04 0.143E-02 -.218E-04
   -.745E-03 0.508E+02 -.133E+03   0.702E-03 -.508E+02 0.140E+03   -.460E-05 -.595E-05 -.686E+01   -.155E-03 -.104E-03 -.802E-04
   0.398E-02 0.152E+03 -.133E+03   -.398E-02 -.152E+03 0.140E+03   -.161E-05 -.260E-04 -.686E+01   0.334E-03 0.398E-03 -.511E-04
   -.398E-02 -.152E+03 -.133E+03   0.398E-02 0.152E+03 0.140E+03   0.161E-05 0.260E-04 -.686E+01   0.335E-03 -.749E-03 -.509E-04
   0.313E-01 0.457E+03 -.133E+03   -.313E-01 -.457E+03 0.140E+03   -.741E-05 -.642E-04 -.686E+01   0.341E-03 0.154E-02 0.108E-04
   -.162E+01 -.139E+04 -.135E+03   0.162E+01 0.139E+04 0.142E+03   0.596E-02 0.311E-01 -.679E+01   0.294E-03 -.803E-03 -.194E-05
   0.745E-03 -.508E+02 -.133E+03   -.702E-03 0.508E+02 0.140E+03   0.460E-05 0.595E-05 -.686E+01   -.242E-03 -.476E-03 -.861E-04
   0.149E-01 -.355E+03 -.133E+03   -.149E-01 0.355E+03 0.140E+03   0.369E-05 0.509E-04 -.686E+01   -.179E-03 -.125E-02 -.280E-04
   -.269E+00 -.862E+03 -.133E+03   0.268E+00 0.862E+03 0.140E+03   0.124E-04 0.116E-03 -.686E+01   -.945E-04 -.255E-02 0.502E-04
   -.326E+01 -.116E+04 -.133E+03   0.326E+01 0.116E+04 0.140E+03   0.397E-04 0.435E-03 -.686E+01   -.165E-03 -.230E-02 0.200E-04
   0.182E-02 -.254E+03 -.133E+03   -.187E-02 0.254E+03 0.140E+03   0.686E-06 0.363E-04 -.686E+01   -.899E-04 -.879E-03 -.428E-04
   -.100E-01 -.558E+03 -.133E+03   0.998E-02 0.558E+03 0.140E+03   0.371E-06 0.821E-04 -.686E+01   -.157E-03 -.233E-02 0.155E-04
   -.313E-01 -.457E+03 -.133E+03   0.313E-01 0.457E+03 0.140E+03   0.741E-05 0.642E-04 -.686E+01   0.327E-03 -.189E-02 0.107E-04
   -.182E+00 -.761E+03 -.133E+03   0.182E+00 0.761E+03 0.140E+03   0.262E-05 0.117E-03 -.686E+01   0.329E-03 -.270E-02 0.666E-04
   -.782E+00 -.107E+04 -.133E+03   0.782E+00 0.107E+04 0.140E+03   0.771E-04 0.582E-03 -.686E+01   0.318E-03 -.260E-02 0.328E-04
   0.182E+00 0.761E+03 -.133E+03   -.182E+00 -.761E+03 0.140E+03   -.262E-05 -.117E-03 -.686E+01   0.335E-03 0.237E-02 0.661E-04
   -.182E-02 0.254E+03 -.133E+03   0.187E-02 -.254E+03 0.140E+03   -.686E-06 -.363E-04 -.686E+01   -.182E-03 0.106E-02 -.490E-04
   0.326E+01 0.116E+04 -.133E+03   -.326E+01 -.116E+04 0.140E+03   -.397E-04 -.435E-03 -.686E+01   -.226E-03 0.196E-02 0.119E-04
   -.827E+01 0.126E+04 -.133E+03   0.827E+01 -.126E+04 0.140E+03   -.244E-03 -.363E-03 -.686E+01   -.151E-03 0.147E-02 0.129E-04
   0.257E+02 0.146E+04 -.135E+03   -.257E+02 -.146E+04 0.141E+03   -.709E-02 -.317E-01 -.680E+01   -.124E-03 0.755E-03 0.163E-05
   -.140E+00 0.660E+03 -.133E+03   0.140E+00 -.660E+03 0.140E+03   -.430E-05 -.936E-04 -.686E+01   -.162E-03 0.203E-02 0.390E-04
   -.115E+01 0.964E+03 -.133E+03   0.115E+01 -.964E+03 0.140E+03   -.967E-05 -.566E-04 -.686E+01   -.101E-03 0.275E-02 0.420E-04
   0.115E+01 -.964E+03 -.133E+03   -.115E+01 0.964E+03 0.140E+03   0.967E-05 0.566E-04 -.686E+01   -.160E-03 -.252E-02 0.367E-04
   0.782E+00 0.107E+04 -.133E+03   -.782E+00 -.107E+04 0.140E+03   -.771E-04 -.582E-03 -.686E+01   0.325E-03 0.236E-02 0.314E-04
   0.269E+00 0.862E+03 -.133E+03   -.268E+00 -.862E+03 0.140E+03   -.124E-04 -.116E-03 -.686E+01   -.175E-03 0.276E-02 0.437E-04
   -.257E+02 -.146E+04 -.135E+03   0.257E+02 0.146E+04 0.141E+03   0.709E-02 0.317E-01 -.680E+01   -.110E-03 0.426E-03 0.128E-04
   0.162E+01 0.139E+04 -.135E+03   -.162E+01 -.139E+04 0.142E+03   -.596E-02 -.311E-01 -.679E+01   0.274E-03 0.108E-02 -.101E-04
   0.194E+00 0.267E+03 -.325E+02   -.194E+00 -.267E+03 0.385E+02   0.438E-05 -.950E-04 -.603E+01   0.772E-04 0.594E-03 0.118E-04
   0.593E+00 0.348E+03 -.328E+02   -.591E+00 -.348E+03 0.388E+02   -.273E-02 -.127E-01 -.603E+01   0.653E-04 0.269E-03 -.177E-05
   0.185E-03 -.127E+02 -.325E+02   -.175E-03 0.127E+02 0.385E+02   0.229E-05 0.595E-05 -.603E+01   -.588E-04 -.117E-03 -.210E-04
   0.373E-02 -.888E+02 -.325E+02   -.372E-02 0.888E+02 0.385E+02   0.156E-05 0.220E-04 -.603E+01   -.450E-04 -.316E-03 -.104E-04
   0.643E+01 0.366E+03 -.327E+02   -.644E+01 -.366E+03 0.388E+02   -.332E-03 -.113E-01 -.603E+01   -.316E-04 0.182E-03 -.366E-06
   -.203E+01 0.316E+03 -.325E+02   0.203E+01 -.316E+03 0.385E+02   -.385E-03 0.453E-03 -.603E+01   -.355E-04 0.374E-03 0.563E-05
   0.458E-03 -.634E+02 -.325E+02   -.467E-03 0.634E+02 0.385E+02   0.249E-05 0.752E-05 -.603E+01   -.225E-04 -.223E-03 -.728E-05
   -.250E-02 -.140E+03 -.325E+02   0.250E-02 0.140E+03 0.385E+02   -.420E-05 0.285E-04 -.603E+01   -.353E-04 -.583E-03 0.113E-06
   -.816E+00 -.291E+03 -.325E+02   0.816E+00 0.291E+03 0.385E+02   0.115E-04 0.119E-03 -.603E+01   -.364E-04 -.578E-03 0.764E-05
   -.671E-01 -.216E+03 -.325E+02   0.671E-01 0.216E+03 0.385E+02   0.527E-06 0.425E-04 -.603E+01   -.236E-04 -.643E-03 0.135E-04
   -.681E+01 0.379E+03 -.331E+02   0.680E+01 -.379E+03 0.391E+02   0.126E-01 -.160E-01 -.602E+01   -.654E-05 -.225E-04 0.504E-05
   -.643E+01 -.366E+03 -.327E+02   0.644E+01 0.366E+03 0.388E+02   0.332E-03 0.113E-01 -.603E+01   -.268E-04 0.110E-03 0.107E-04
   -.993E-03 -.381E+02 -.325E+02   0.995E-03 0.381E+02 0.385E+02   0.397E-05 0.954E-05 -.603E+01   0.807E-04 -.189E-03 -.791E-05
   0.681E+01 -.379E+03 -.331E+02   -.680E+01 0.379E+03 0.391E+02   -.126E-01 0.160E-01 -.602E+01   -.270E-04 0.349E-03 0.293E-05
   -.351E-01 0.165E+03 -.325E+02   0.351E-01 -.165E+03 0.385E+02   0.362E-05 -.374E-04 -.603E+01   -.374E-04 0.512E-03 0.579E-05
   0.203E+01 -.316E+03 -.325E+02   -.203E+01 0.316E+03 0.385E+02   0.385E-03 -.453E-03 -.603E+01   -.441E-04 -.430E-03 0.518E-05
   -.288E+00 0.241E+03 -.325E+02   0.288E+00 -.241E+03 0.385E+02   0.172E-05 -.333E-04 -.603E+01   -.262E-04 0.690E-03 0.132E-04
   0.455E-01 0.190E+03 -.325E+02   -.455E-01 -.190E+03 0.385E+02   0.298E-05 -.535E-04 -.603E+01   0.818E-04 0.594E-03 0.125E-04
   0.783E-02 0.114E+03 -.325E+02   -.783E-02 -.114E+03 0.385E+02   0.186E-05 -.364E-04 -.603E+01   0.821E-04 0.386E-03 0.285E-05
   0.351E-01 -.165E+03 -.325E+02   -.351E-01 0.165E+03 0.385E+02   -.362E-05 0.374E-04 -.603E+01   -.561E-04 -.650E-03 0.238E-05
   -.783E-02 -.114E+03 -.325E+02   0.783E-02 0.114E+03 0.385E+02   -.186E-05 0.364E-04 -.603E+01   0.802E-04 -.475E-03 -.560E-06
   0.250E-02 0.140E+03 -.325E+02   -.250E-02 -.140E+03 0.385E+02   0.420E-05 -.285E-04 -.603E+01   -.583E-04 0.444E-03 -.341E-05
   -.458E-03 0.634E+02 -.325E+02   0.467E-03 -.634E+02 0.385E+02   -.249E-05 -.752E-05 -.603E+01   -.461E-04 0.263E-03 -.142E-04
   0.671E-01 0.216E+03 -.325E+02   -.671E-01 -.216E+03 0.385E+02   -.527E-06 -.425E-04 -.603E+01   -.442E-04 0.694E-03 0.630E-05
   0.288E+00 -.241E+03 -.325E+02   -.288E+00 0.241E+03 0.385E+02   -.172E-05 0.333E-04 -.603E+01   -.397E-04 -.637E-03 0.685E-05
   0.816E+00 0.291E+03 -.325E+02   -.816E+00 -.291E+03 0.385E+02   -.115E-04 -.119E-03 -.603E+01   -.558E-04 0.498E-03 0.268E-05
   -.373E-02 0.888E+02 -.325E+02   0.372E-02 -.888E+02 0.385E+02   -.156E-05 -.220E-04 -.603E+01   -.236E-04 0.357E-03 -.350E-05
   -.186E-03 0.127E+02 -.325E+02   0.175E-03 -.127E+02 0.385E+02   -.229E-05 -.595E-05 -.603E+01   -.350E-04 -.238E-04 -.175E-04
   -.593E+00 -.348E+03 -.328E+02   0.591E+00 0.348E+03 0.388E+02   0.273E-02 0.127E-01 -.603E+01   0.729E-04 -.198E-03 0.731E-05
   -.194E+00 -.267E+03 -.325E+02   0.194E+00 0.267E+03 0.385E+02   -.438E-05 0.950E-04 -.603E+01   0.790E-04 -.656E-03 0.944E-05
   0.994E-03 0.381E+02 -.325E+02   -.995E-03 -.381E+02 0.385E+02   -.397E-05 -.954E-05 -.603E+01   0.818E-04 0.997E-04 -.113E-04
   -.455E-01 -.190E+03 -.325E+02   0.455E-01 0.190E+03 0.385E+02   -.298E-05 0.535E-04 -.603E+01   0.795E-04 -.680E-03 0.160E-04
   -.977E+00 -.133E+04 0.141E+03   0.977E+00 0.133E+04 -.179E+03   -.136E-03 0.462E-03 0.372E+02   0.413E-03 -.325E-02 -.555E-04
   -.407E+01 -.146E+04 0.141E+03   0.407E+01 0.146E+04 -.179E+03   -.168E-03 0.450E-03 0.372E+02   -.226E-03 -.289E-02 -.220E-04
   -.198E+01 -.174E+04 0.143E+03   0.200E+01 0.174E+04 -.181E+03   -.146E-01 -.724E-01 0.373E+02   0.376E-03 -.100E-02 0.221E-04
   0.103E+02 -.158E+04 0.141E+03   -.103E+02 0.158E+04 -.178E+03   -.178E-02 0.431E-02 0.372E+02   -.255E-03 -.216E-02 -.918E-05
   0.295E+02 -.189E+04 0.145E+03   -.296E+02 0.189E+04 -.182E+03   0.885E-01 -.746E-01 0.373E+02   -.961E-04 0.173E-02 0.333E-04
   -.336E+00 -.108E+04 0.141E+03   0.336E+00 0.108E+04 -.179E+03   0.341E-04 0.717E-03 0.372E+02   -.109E-03 -.319E-02 -.773E-04
   0.144E+01 -.121E+04 0.141E+03   -.144E+01 0.121E+04 -.179E+03   0.432E-05 0.504E-03 0.372E+02   -.197E-03 -.315E-02 -.599E-04
   -.497E-02 -.190E+03 0.141E+03   0.497E-02 0.190E+03 -.179E+03   0.171E-05 0.145E-03 0.372E+02   0.431E-03 -.922E-03 0.630E-04
   -.227E+00 -.952E+03 0.141E+03   0.227E+00 0.952E+03 -.179E+03   -.290E-04 0.683E-03 0.372E+02   0.423E-03 -.336E-02 -.110E-03
   -.295E+02 0.189E+04 0.145E+03   0.296E+02 -.189E+04 -.182E+03   -.885E-01 0.746E-01 0.373E+02   -.446E-04 -.310E-04 0.312E-04
   -.103E+02 0.158E+04 0.141E+03   0.103E+02 -.158E+04 -.178E+03   0.178E-02 -.431E-02 0.372E+02   -.204E-03 0.182E-02 -.107E-04
   0.198E+01 0.174E+04 0.143E+03   -.200E+01 -.174E+04 -.181E+03   0.146E-01 0.724E-01 0.373E+02   0.357E-03 0.135E-02 0.313E-04
   0.977E+00 0.133E+04 0.141E+03   -.977E+00 -.133E+04 -.179E+03   0.136E-03 -.462E-03 0.372E+02   0.418E-03 0.296E-02 -.537E-04
   0.407E+01 0.146E+04 0.141E+03   -.407E+01 -.146E+04 -.179E+03   0.168E-03 -.450E-03 0.372E+02   -.302E-03 0.243E-02 -.120E-04
   0.336E+00 0.108E+04 0.141E+03   -.336E+00 -.108E+04 -.179E+03   -.341E-04 -.717E-03 0.372E+02   -.216E-03 0.346E-02 -.694E-04
   -.144E+01 0.121E+04 0.141E+03   0.144E+01 -.121E+04 -.179E+03   -.432E-05 -.504E-03 0.372E+02   -.117E-03 0.344E-02 -.664E-04
   -.175E+00 0.825E+03 0.141E+03   0.175E+00 -.825E+03 -.179E+03   0.132E-04 -.577E-03 0.372E+02   -.221E-03 0.253E-02 -.558E-04
   0.227E+00 0.952E+03 0.141E+03   -.227E+00 -.952E+03 -.179E+03   0.290E-04 -.683E-03 0.372E+02   0.434E-03 0.296E-02 -.110E-03
   0.391E-01 0.571E+03 0.141E+03   -.391E-01 -.571E+03 -.179E+03   0.237E-05 -.437E-03 0.372E+02   0.439E-03 0.194E-02 -.232E-04
   0.125E-01 0.698E+03 0.141E+03   -.125E-01 -.698E+03 -.179E+03   0.170E-04 -.531E-03 0.372E+02   -.319E-03 0.219E-02 -.945E-05
   -.228E-02 0.317E+03 0.141E+03   0.234E-02 -.317E+03 -.179E+03   0.152E-04 -.242E-03 0.372E+02   -.225E-03 0.133E-02 0.683E-04
   -.187E-01 0.444E+03 0.141E+03   0.186E-01 -.444E+03 -.179E+03   -.194E-04 -.332E-03 0.372E+02   -.108E-03 0.180E-02 0.315E-04
   -.926E-03 0.634E+02 0.141E+03   0.878E-03 -.634E+02 -.179E+03   -.293E-04 -.365E-04 0.372E+02   -.212E-03 -.143E-03 0.120E-03
   0.497E-02 0.190E+03 0.141E+03   -.497E-02 -.190E+03 -.179E+03   -.171E-05 -.145E-03 0.372E+02   0.432E-03 0.498E-03 0.632E-04
   -.321E+02 -.182E+04 0.143E+03   0.321E+02 0.182E+04 -.180E+03   0.168E-01 -.501E-01 0.373E+02   -.130E-03 0.520E-03 0.482E-05
   0.927E-03 -.634E+02 0.141E+03   -.878E-03 0.634E+02 -.179E+03   0.293E-04 0.365E-04 0.372E+02   -.323E-03 -.606E-03 0.127E-03
   0.187E-01 -.444E+03 0.141E+03   -.186E-01 0.444E+03 -.179E+03   0.194E-04 0.332E-03 0.372E+02   -.220E-03 -.157E-02 0.389E-04
   0.228E-02 -.317E+03 0.141E+03   -.234E-02 0.317E+03 -.179E+03   -.152E-04 0.242E-03 0.372E+02   -.103E-03 -.110E-02 0.608E-04
   -.125E-01 -.698E+03 0.141E+03   0.125E-01 0.698E+03 -.179E+03   -.170E-04 0.531E-03 0.372E+02   -.215E-03 -.293E-02 -.169E-04
   -.391E-01 -.571E+03 0.141E+03   0.391E-01 0.571E+03 -.179E+03   -.237E-05 0.437E-03 0.372E+02   0.424E-03 -.237E-02 -.231E-04
   0.175E+00 -.825E+03 0.141E+03   -.175E+00 0.825E+03 -.179E+03   -.132E-04 0.577E-03 0.372E+02   -.312E-03 -.327E-02 -.486E-04
   0.321E+02 0.182E+04 0.143E+03   -.321E+02 -.182E+04 -.180E+03   -.168E-01 0.501E-01 0.373E+02   -.154E-03 0.966E-03 0.184E-04
 -----------------------------------------------------------------------------------------------
   -.128E-06 0.542E-06 -.780E+03   0.000E+00 -.114E-11 0.315E-11   -.173E-16 -.139E-16 0.780E+03   -.338E-03 -.258E-04 0.547E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -11.83638     20.00000      0.06171         0.006352     -0.002546     -0.052509
    -28.27659     51.72427      2.18482        -0.006352      0.002546     -0.052509
    -28.79448     48.65418      0.06171         0.001154     -0.005921      0.001438
    -13.22319     30.23364      0.06171         0.000005      0.000153     -0.000351
    -20.49094     42.51400      0.06171         0.000005     -0.000216     -0.000386
    -19.10414     32.28036      0.06171        -0.000004      0.000081     -0.000310
    -18.58625     35.35045      2.18482        -0.000004      0.000014     -0.000261
    -15.64577     34.32709      0.06171        -0.000001      0.000033     -0.000266
    -15.12788     37.39718      2.18482         0.000001     -0.000033     -0.000266
    -16.16366     31.25700      2.18482        -0.000004      0.000112     -0.000329
    -22.39564     49.67754      2.18482         0.003776      0.003254     -0.028859
    -21.52672     36.37382      0.06171         0.000004     -0.000014     -0.000261
    -21.00883     39.44391      2.18482         0.000004     -0.000081     -0.000310
    -26.37189     44.56073      0.06171        -0.000015     -0.000472     -0.000394
    -25.85400     47.63082      2.18482        -0.000349     -0.002874     -0.000501
    -18.06836     38.42055      0.06171        -0.000003     -0.000057     -0.000284
    -17.55047     41.49064      2.18482        -0.000005     -0.000153     -0.000351
    -23.94931     40.46727      0.06171         0.000004     -0.000112     -0.000329
    -23.43142     43.53736      2.18482         0.000000     -0.000328     -0.000403
    -22.91353     46.60745      0.06171        -0.000091     -0.001972     -0.000341
    -16.68155     28.18691      0.06171        -0.000000      0.000328     -0.000403
    -12.70530     33.30373      2.18482         0.000003      0.000057     -0.000284
    -14.25897     24.09345      0.06171         0.000349      0.002874     -0.000501
    -11.31849     23.07009      2.18482        -0.001154      0.005921      0.001438
     -5.43754     21.02336      2.18482        -0.003313     -0.001251     -0.020116
    -10.28271     29.21027      2.18482        -0.000005      0.000216     -0.000386
    -10.80060     26.14018      0.06171        -0.000060      0.000825     -0.000426
    -19.97305     45.58409      2.18482         0.000060     -0.000825     -0.000426
     -7.86013     25.11682      2.18482         0.000091      0.001972     -0.000341
    -13.74108     27.16355      2.18482         0.000015      0.000472     -0.000394
    -25.33611     50.70091      0.06171         0.003313      0.001251     -0.020116
     -8.37802     22.04673      0.06171        -0.003776     -0.003254     -0.028859
     -7.86013     25.11682      3.27724        -0.000003      0.000599      0.000629
     -8.37802     22.04673      1.15413        -0.000470      0.000433      0.020084
    -21.52672     36.37382      1.15413         0.000000     -0.000006      0.000494
    -21.00883     39.44391      3.27724         0.000002     -0.000067      0.000492
     -5.43754     21.02336      3.27724         0.000067      0.000986      0.018354
    -11.31849     23.07009      3.27724        -0.000107      0.001559      0.000228
    -18.06836     38.42055      1.15413         0.000005     -0.000055      0.000497
    -17.55047     41.49064      3.27724        -0.000001     -0.000119      0.000493
    -25.85400     47.63082      3.27724        -0.000095     -0.000949      0.000561
    -26.37189     44.56073      1.15413        -0.000008     -0.000244      0.000476
    -11.83638     20.00000      1.15413         0.001352      0.001006      0.038825
    -25.33611     50.70091      1.15413        -0.000067     -0.000986      0.018354
    -15.12788     37.39718      3.27724         0.000005     -0.000028      0.000507
    -28.27659     51.72427      3.27724        -0.001352     -0.001006      0.038825
    -10.28271     29.21027      3.27724        -0.000001      0.000138      0.000479
    -28.79448     48.65418      1.15413         0.000107     -0.001559      0.000228
    -10.80060     26.14018      1.15413        -0.000021      0.000340      0.000443
    -16.68155     28.18691      1.15413        -0.000001      0.000180      0.000482
    -16.16366     31.25700      3.27724         0.000000      0.000082      0.000501
    -20.49094     42.51400      1.15413         0.000001     -0.000138      0.000479
    -23.94931     40.46727      1.15413        -0.000000     -0.000082      0.000501
    -13.22319     30.23364      1.15413         0.000001      0.000119      0.000493
    -12.70530     33.30373      3.27724        -0.000005      0.000055      0.000497
    -13.74108     27.16355      3.27724         0.000008      0.000244      0.000476
    -19.97305     45.58409      3.27724         0.000021     -0.000340      0.000443
    -14.25897     24.09345      1.15413         0.000095      0.000949      0.000561
    -19.10414     32.28036      1.15413        -0.000002      0.000067      0.000492
    -18.58625     35.35045      3.27724        -0.000000      0.000006      0.000494
    -22.39564     49.67754      3.27724         0.000470     -0.000433      0.020084
    -22.91353     46.60745      1.15413         0.000003     -0.000599      0.000629
    -15.64577     34.32709      1.15413        -0.000005      0.000028      0.000507
    -23.43142     43.53736      3.27724         0.000001     -0.000180      0.000482
    -22.91353     46.60745      3.14801        -0.000140     -0.001636      0.000073
    -25.85400     47.63082      1.02490        -0.000353     -0.002357      0.000179
    -22.39564     49.67754      1.02490         0.004610      0.010327      0.008107
    -28.79448     48.65418      3.14801         0.001425     -0.005468     -0.000923
    -28.27659     51.72427      1.02490        -0.011742      0.013364      0.012930
    -26.37189     44.56073      3.14801        -0.000009     -0.000188     -0.000085
    -19.97305     45.58409      1.02490         0.000044     -0.000556     -0.000052
    -15.12788     37.39718      1.02490         0.000007      0.000005     -0.000252
    -23.43142     43.53736      1.02490        -0.000010     -0.000087     -0.000093
    -11.83638     20.00000      3.14801         0.011742     -0.013364      0.012930
    -11.31849     23.07009      1.02490        -0.001425      0.005468     -0.000923
     -8.37802     22.04673      3.14801        -0.004610     -0.010327      0.008107
     -7.86013     25.11682      1.02490         0.000140      0.001636      0.000073
    -14.25897     24.09345      3.14801         0.000353      0.002357      0.000179
    -13.74108     27.16355      1.02490         0.000009      0.000188     -0.000085
    -10.80060     26.14018      3.14801        -0.000044      0.000556     -0.000052
    -10.28271     29.21027      1.02490         0.000005      0.000016     -0.000120
    -16.68155     28.18691      3.14801         0.000010      0.000087     -0.000093
    -16.16366     31.25700      1.02490         0.000007     -0.000044     -0.000188
    -13.22319     30.23364      3.14801         0.000016     -0.000034     -0.000157
    -12.70530     33.30373      1.02490         0.000009     -0.000026     -0.000231
    -19.10414     32.28036      3.14801        -0.000018     -0.000026     -0.000210
    -18.58625     35.35045      1.02490        -0.000023      0.000009     -0.000253
    -15.64577     34.32709      3.14801        -0.000007     -0.000005     -0.000252
    -25.33611     50.70091      3.14801         0.004252      0.009068      0.002025
    -21.52672     36.37382      3.14801         0.000023     -0.000009     -0.000253
    -21.00883     39.44391      1.02490         0.000018      0.000026     -0.000210
    -18.06836     38.42055      3.14801        -0.000009      0.000026     -0.000231
    -17.55047     41.49064      1.02490        -0.000016      0.000034     -0.000157
    -23.94931     40.46727      3.14801        -0.000007      0.000044     -0.000188
    -20.49094     42.51400      3.14801        -0.000005     -0.000016     -0.000120
     -5.43754     21.02336      1.02490        -0.004252     -0.009068      0.002025
 -----------------------------------------------------------------------------------
    total drift:                               -0.000338     -0.000025      0.005503


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -646.06106680 eV

  energy  without entropy=     -646.06106680  energy(sigma->0) =     -646.06106680
 


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


    POTLOK:  cpu time      1.2711: real time      1.2774


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


 writing wavefunctions
     LOOP+:  cpu time   1866.9363: real time   1883.0051
    4ORBIT:  cpu time      0.0000: real time      0.0000
 BZINTS: Fermi energy:   -6.648156;  320.000000 electrons
         Band energy:-0.361605E+04;  BLOECHL correction:    0.000000

 total amount of memory used by VASP MPI-rank0   747712. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     146331. kBytes
   fftplans  :      83362. kBytes
   grid      :     144506. kBytes
   one-center:         73. kBytes
   wavefun   :     343440. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1977.792
                            User time (sec):     1913.687
                          System time (sec):       64.105
                         Elapsed time (sec):     1995.179
  
                   Maximum memory used (kb):     1245952.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       280191
                          Major page faults:          107
                 Voluntary context switches:         1383
