 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.27  19:45:22
 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  0.196  0.000  0.015-  43 1.09  74 1.16
   2  0.765  0.500  0.515-  46 1.09  69 1.16
   3  0.746  0.000  0.015-  48 1.09  68 1.16
   4  0.392  0.000  0.015-  54 1.09  84 1.16
   5  0.628  0.000  0.015-  52 1.09  95 1.16
   6  0.431  0.000  0.015-  59 1.09  86 1.16
   7  0.451  0.500  0.515-  60 1.09  87 1.16
   8  0.471  0.000  0.015-  63 1.09  88 1.16
   9  0.490  0.500  0.515-  45 1.09  72 1.16
  10  0.372  0.500  0.515-  51 1.09  83 1.16
  11  0.726  0.500  0.515-  61 1.09  67 1.16
  12  0.510  0.000  0.015-  35 1.09  90 1.16
  13  0.529  0.500  0.515-  36 1.09  91 1.16
  14  0.667  0.000  0.015-  42 1.09  70 1.16
  15  0.687  0.500  0.515-  41 1.09  66 1.16
  16  0.549  0.000  0.015-  39 1.09  92 1.16
  17  0.569  0.500  0.515-  40 1.09  93 1.16
  18  0.588  0.000  0.015-  53 1.09  94 1.16
  19  0.608  0.500  0.515-  64 1.09  73 1.16
  20  0.706  0.000  0.015-  62 1.09  65 1.16
  21  0.353  0.000  0.015-  50 1.09  82 1.16
  22  0.412  0.500  0.515-  55 1.09  85 1.16
  23  0.274  0.000  0.015-  58 1.09  78 1.16
  24  0.215  0.500  0.515-  38 1.09  75 1.16
  25  0.804  0.500  0.515-  37 1.09  96 1.16
  26  0.333  0.500  0.515-  47 1.09  81 1.16
  27  0.313  0.000  0.015-  49 1.09  80 1.16
  28  0.647  0.500  0.515-  57 1.09  71 1.16
  29  0.254  0.500  0.515-  33 1.09  77 1.16
  30  0.294  0.500  0.515-  56 1.09  79 1.16
  31  0.785  0.000  0.015-  44 1.09  89 1.16
  32  0.235  0.000  0.015-  34 1.09  76 1.16
  33  0.254  0.500  0.772-  29 1.09
  34  0.235  0.000  0.272-  32 1.09
  35  0.510  0.000  0.272-  12 1.09
  36  0.529  0.500  0.772-  13 1.09
  37  0.804  0.500  0.772-  25 1.09
  38  0.215  0.500  0.772-  24 1.09
  39  0.549  0.000  0.272-  16 1.09
  40  0.569  0.500  0.772-  17 1.09
  41  0.687  0.500  0.772-  15 1.09
  42  0.667  0.000  0.272-  14 1.09
  43  0.196  0.000  0.272-   1 1.09
  44  0.785  0.000  0.272-  31 1.09
  45  0.490  0.500  0.772-   9 1.09
  46  0.765  0.500  0.772-   2 1.09
  47  0.333  0.500  0.772-  26 1.09
  48  0.746  0.000  0.272-   3 1.09
  49  0.313  0.000  0.272-  27 1.09
  50  0.353  0.000  0.272-  21 1.09
  51  0.372  0.500  0.772-  10 1.09
  52  0.628  0.000  0.272-   5 1.09
  53  0.588  0.000  0.272-  18 1.09
  54  0.392  0.000  0.272-   4 1.09
  55  0.412  0.500  0.772-  22 1.09
  56  0.294  0.500  0.772-  30 1.09
  57  0.647  0.500  0.772-  28 1.09
  58  0.274  0.000  0.272-  23 1.09
  59  0.431  0.000  0.272-   6 1.09
  60  0.451  0.500  0.772-   7 1.09
  61  0.726  0.500  0.772-  11 1.09
  62  0.706  0.000  0.272-  20 1.09
  63  0.471  0.000  0.272-   8 1.09
  64  0.608  0.500  0.772-  19 1.09
  65  0.706  0.000  0.741-  20 1.16
  66  0.687  0.500  0.241-  15 1.16
  67  0.726  0.500  0.241-  11 1.16
  68  0.746  0.000  0.741-   3 1.16
  69  0.765  0.500  0.241-   2 1.16
  70  0.667  0.000  0.741-  14 1.16
  71  0.647  0.500  0.241-  28 1.16
  72  0.490  0.500  0.241-   9 1.16
  73  0.608  0.500  0.241-  19 1.16
  74  0.196  0.000  0.741-   1 1.16
  75  0.215  0.500  0.241-  24 1.16
  76  0.235  0.000  0.741-  32 1.16
  77  0.254  0.500  0.241-  29 1.16
  78  0.274  0.000  0.741-  23 1.16
  79  0.294  0.500  0.241-  30 1.16
  80  0.313  0.000  0.741-  27 1.16
  81  0.333  0.500  0.241-  26 1.16
  82  0.353  0.000  0.741-  21 1.16
  83  0.372  0.500  0.241-  10 1.16
  84  0.392  0.000  0.741-   4 1.16
  85  0.412  0.500  0.241-  22 1.16
  86  0.431  0.000  0.741-   6 1.16
  87  0.451  0.500  0.241-   7 1.16
  88  0.471  0.000  0.741-   8 1.16
  89  0.785  0.000  0.741-  31 1.16
  90  0.510  0.000  0.741-  12 1.16
  91  0.529  0.500  0.241-  13 1.16
  92  0.549  0.000  0.741-  16 1.16
  93  0.569  0.500  0.241-  17 1.16
  94  0.588  0.000  0.741-  18 1.16
  95  0.628  0.000  0.741-   5 1.16
  96  0.804  0.500  0.241-  25 1.16
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     4.2462230307
 B/A-ratio  =     1.1201965825
 C/A-ratio  =    24.0893531079
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   0.0000000000,  -4.2462230307)
 A2 = (   0.0000000000,   4.7566045276,   0.0000000000)
 A3 = ( 102.2887659622,   0.0000000000,   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 orthorhombic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1h.
 The point group associated with its full space group is C_2v.


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 orthorhombic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1h.
 The point group associated with its full space group is C_2v.


 Subroutine INISYM returns: Found  4 space group operations
 (whereof  2 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :    2065.9880

  direct lattice vectors                    reciprocal lattice vectors
   102.288765962  0.000000000  0.000000000     0.009776245  0.000000000  0.000000000
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
   102.288765962  4.756604528  4.246223031     0.009776245  0.210234001  0.235503409

  position of ions in fractional coordinates (direct lattice)
     0.195524893  0.000000000  0.014532289
     0.765187997  0.500000000  0.514532289
     0.745544441  0.000000000  0.014532289
     0.391960446  0.000000000  0.014532289
     0.627683109  0.000000000  0.014532289
     0.431247556  0.000000000  0.014532289
     0.450891112  0.500000000  0.514532289
     0.470534667  0.000000000  0.014532289
     0.490178222  0.500000000  0.514532289
     0.372316891  0.500000000  0.514532289
     0.725900886  0.500000000  0.514532289
     0.509821778  0.000000000  0.014532289
     0.529465333  0.500000000  0.514532289
     0.666970220  0.000000000  0.014532289
     0.686613775  0.500000000  0.514532289
     0.549108888  0.000000000  0.014532289
     0.568752444  0.500000000  0.514532289
     0.588395999  0.000000000  0.014532289
     0.608039554  0.500000000  0.514532289
     0.706257331  0.000000000  0.014532289
     0.352673335  0.000000000  0.014532289
     0.411604001  0.500000000  0.514532289
     0.274099114  0.000000000  0.014532289
     0.215168448  0.500000000  0.514532289
     0.804475107  0.500000000  0.514532289
     0.333029780  0.500000000  0.514532289
     0.313386225  0.000000000  0.014532289
     0.647326665  0.500000000  0.514532289
     0.254455559  0.500000000  0.514532289
     0.293742669  0.500000000  0.514532289
     0.784831552  0.000000000  0.014532289
     0.234812003  0.000000000  0.014532289
     0.254455559  0.500000000  0.771801134
     0.234812003  0.000000000  0.271801134
     0.509821778  0.000000000  0.271801134
     0.529465333  0.500000000  0.771801134
     0.804475107  0.500000000  0.771801134
     0.215168448  0.500000000  0.771801134
     0.549108888  0.000000000  0.271801134
     0.568752444  0.500000000  0.771801134
     0.686613775  0.500000000  0.771801134
     0.666970220  0.000000000  0.271801134
     0.195524893  0.000000000  0.271801134
     0.784831552  0.000000000  0.271801134
     0.490178222  0.500000000  0.771801134
     0.765187997  0.500000000  0.771801134
     0.333029780  0.500000000  0.771801134
     0.745544441  0.000000000  0.271801134
     0.313386225  0.000000000  0.271801134
     0.352673335  0.000000000  0.271801134
     0.372316891  0.500000000  0.771801134
     0.627683109  0.000000000  0.271801134
     0.588395999  0.000000000  0.271801134
     0.391960446  0.000000000  0.271801134
     0.411604001  0.500000000  0.771801134
     0.293742669  0.500000000  0.771801134
     0.647326665  0.500000000  0.771801134
     0.274099114  0.000000000  0.271801134
     0.431247556  0.000000000  0.271801134
     0.450891112  0.500000000  0.771801134
     0.725900886  0.500000000  0.771801134
     0.706257331  0.000000000  0.271801134
     0.470534667  0.000000000  0.271801134
     0.608039554  0.500000000  0.771801134
     0.706257331  0.000000000  0.741366530
     0.686613775  0.500000000  0.241366530
     0.725900886  0.500000000  0.241366530
     0.745544441  0.000000000  0.741366530
     0.765187997  0.500000000  0.241366530
     0.666970220  0.000000000  0.741366530
     0.647326665  0.500000000  0.241366530
     0.490178222  0.500000000  0.241366530
     0.608039554  0.500000000  0.241366530
     0.195524893  0.000000000  0.741366530
     0.215168448  0.500000000  0.241366530
     0.234812003  0.000000000  0.741366530
     0.254455559  0.500000000  0.241366530
     0.274099114  0.000000000  0.741366530
     0.293742669  0.500000000  0.241366530
     0.313386225  0.000000000  0.741366530
     0.333029780  0.500000000  0.241366530
     0.352673335  0.000000000  0.741366530
     0.372316891  0.500000000  0.241366530
     0.391960446  0.000000000  0.741366530
     0.411604001  0.500000000  0.241366530
     0.431247556  0.000000000  0.741366530
     0.450891112  0.500000000  0.241366530
     0.470534667  0.000000000  0.741366530
     0.784831552  0.000000000  0.741366530
     0.509821778  0.000000000  0.741366530
     0.529465333  0.500000000  0.241366530
     0.549108888  0.000000000  0.741366530
     0.568752444  0.500000000  0.241366530
     0.588395999  0.000000000  0.741366530
     0.627683109  0.000000000  0.741366530
     0.804475107  0.500000000  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:    1    5    5

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.009776245  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.042046800  0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.047100682     0.000000000  0.000000000  0.200000000

  Length of vectors
     0.009776245  0.042046800  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
  0.000000  0.200000  0.000000      2.000000
  0.000000  0.400000  0.000000      2.000000
  0.000000  0.000000  0.200000      2.000000
  0.000000  0.200000  0.200000      4.000000
  0.000000  0.400000  0.200000      4.000000
  0.000000  0.000000  0.400000      2.000000
  0.000000  0.200000  0.400000      4.000000
  0.000000  0.400000  0.400000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.042047  0.000000      2.000000
  0.000000  0.084094  0.000000      2.000000
  0.000000  0.000000  0.047101      2.000000
  0.000000  0.042047  0.047101      4.000000
  0.000000  0.084094  0.047101      4.000000
  0.000000  0.000000  0.094201      2.000000
  0.000000  0.042047  0.094201      4.000000
  0.000000  0.084094  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=  12302
   dimension x,y,z NGX =  1008 NGY =   48 NGZ =   42
   dimension x,y,z NGXF=  2016 NGYF=   96 NGZF=   84
   support grid    NGXF=  2016 NGYF=   96 NGZF=   84
   ions per type =              32  32  32
   NGX,Y,Z   is equivalent  to a cutoff of  16.38, 16.78, 16.44 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  32.77, 33.55, 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. 250.21 11.64 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=  -0.239E-24a.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.               =      21.52       145.23
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.879189  1.661426 10.516939  0.772973
  Thomas-Fermi vector in A             =   1.999378
 
 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 :     2065.99
      direct lattice vectors                 reciprocal lattice vectors
   102.288765962  0.000000000  0.000000000     0.009776245  0.000000000  0.000000000
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
   102.288765962  4.756604528  4.246223031     0.009776245  0.210234001  0.235503409


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     2065.99
      direct lattice vectors                 reciprocal lattice vectors
   102.288765962  0.000000000  0.000000000     0.009776245  0.000000000  0.000000000
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  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
   0.00000000  0.04204680  0.00000000       0.080
   0.00000000  0.08409360  0.00000000       0.080
   0.00000000  0.00000000  0.04710068       0.080
   0.00000000  0.04204680  0.04710068       0.160
   0.00000000  0.08409360  0.04710068       0.160
   0.00000000  0.00000000  0.09420136       0.080
   0.00000000  0.04204680  0.09420136       0.160
   0.00000000  0.08409360  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
   0.00000000  0.20000000  0.00000000       0.080
   0.00000000  0.40000000  0.00000000       0.080
   0.00000000  0.00000000  0.20000000       0.080
   0.00000000  0.20000000  0.20000000       0.160
   0.00000000  0.40000000  0.20000000       0.160
   0.00000000  0.00000000  0.40000000       0.080
   0.00000000  0.20000000  0.40000000       0.160
   0.00000000  0.40000000  0.40000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.19552489  0.00000000  0.01453229
   0.76518800  0.50000000  0.51453229
   0.74554444  0.00000000  0.01453229
   0.39196045  0.00000000  0.01453229
   0.62768311  0.00000000  0.01453229
   0.43124756  0.00000000  0.01453229
   0.45089111  0.50000000  0.51453229
   0.47053467  0.00000000  0.01453229
   0.49017822  0.50000000  0.51453229
   0.37231689  0.50000000  0.51453229
   0.72590089  0.50000000  0.51453229
   0.50982178  0.00000000  0.01453229
   0.52946533  0.50000000  0.51453229
   0.66697022  0.00000000  0.01453229
   0.68661378  0.50000000  0.51453229
   0.54910889  0.00000000  0.01453229
   0.56875244  0.50000000  0.51453229
   0.58839600  0.00000000  0.01453229
   0.60803955  0.50000000  0.51453229
   0.70625733  0.00000000  0.01453229
   0.35267334  0.00000000  0.01453229
   0.41160400  0.50000000  0.51453229
   0.27409911  0.00000000  0.01453229
   0.21516845  0.50000000  0.51453229
   0.80447511  0.50000000  0.51453229
   0.33302978  0.50000000  0.51453229
   0.31338622  0.00000000  0.01453229
   0.64732666  0.50000000  0.51453229
   0.25445556  0.50000000  0.51453229
   0.29374267  0.50000000  0.51453229
   0.78483155  0.00000000  0.01453229
   0.23481200  0.00000000  0.01453229
   0.25445556  0.50000000  0.77180113
   0.23481200  0.00000000  0.27180113
   0.50982178  0.00000000  0.27180113
   0.52946533  0.50000000  0.77180113
   0.80447511  0.50000000  0.77180113
   0.21516845  0.50000000  0.77180113
   0.54910889  0.00000000  0.27180113
   0.56875244  0.50000000  0.77180113
   0.68661378  0.50000000  0.77180113
   0.66697022  0.00000000  0.27180113
   0.19552489  0.00000000  0.27180113
   0.78483155  0.00000000  0.27180113
   0.49017822  0.50000000  0.77180113
   0.76518800  0.50000000  0.77180113
   0.33302978  0.50000000  0.77180113
   0.74554444  0.00000000  0.27180113
   0.31338622  0.00000000  0.27180113
   0.35267334  0.00000000  0.27180113
   0.37231689  0.50000000  0.77180113
   0.62768311  0.00000000  0.27180113
   0.58839600  0.00000000  0.27180113
   0.39196045  0.00000000  0.27180113
   0.41160400  0.50000000  0.77180113
   0.29374267  0.50000000  0.77180113
   0.64732666  0.50000000  0.77180113
   0.27409911  0.00000000  0.27180113
   0.43124756  0.00000000  0.27180113
   0.45089111  0.50000000  0.77180113
   0.72590089  0.50000000  0.77180113
   0.70625733  0.00000000  0.27180113
   0.47053467  0.00000000  0.27180113
   0.60803955  0.50000000  0.77180113
   0.70625733  0.00000000  0.74136653
   0.68661378  0.50000000  0.24136653
   0.72590089  0.50000000  0.24136653
   0.74554444  0.00000000  0.74136653
   0.76518800  0.50000000  0.24136653
   0.66697022  0.00000000  0.74136653
   0.64732666  0.50000000  0.24136653
   0.49017822  0.50000000  0.24136653
   0.60803955  0.50000000  0.24136653
   0.19552489  0.00000000  0.74136653
   0.21516845  0.50000000  0.24136653
   0.23481200  0.00000000  0.74136653
   0.25445556  0.50000000  0.24136653
   0.27409911  0.00000000  0.74136653
   0.29374267  0.50000000  0.24136653
   0.31338622  0.00000000  0.74136653
   0.33302978  0.50000000  0.24136653
   0.35267334  0.00000000  0.74136653
   0.37231689  0.50000000  0.24136653
   0.39196045  0.00000000  0.74136653
   0.41160400  0.50000000  0.24136653
   0.43124756  0.00000000  0.74136653
   0.45089111  0.50000000  0.24136653
   0.47053467  0.00000000  0.74136653
   0.78483155  0.00000000  0.74136653
   0.50982178  0.00000000  0.74136653
   0.52946533  0.50000000  0.24136653
   0.54910889  0.00000000  0.74136653
   0.56875244  0.50000000  0.24136653
   0.58839600  0.00000000  0.74136653
   0.62768311  0.00000000  0.74136653
   0.80447511  0.50000000  0.24136653
 
 position of ions in cartesian coordinates  (Angst):
  20.00000000  0.00000000  0.06170734
  78.27013590  2.37830226  2.18481886
  76.26082087  0.00000000  0.06170734
  40.09315031  0.00000000  0.06170734
  64.20493068  0.00000000  0.06170734
  44.11178037  0.00000000  0.06170734
  46.12109540  2.37830226  2.18481886
  48.13041043  0.00000000  0.06170734
  50.13972547  2.37830226  2.18481886
  38.08383528  2.37830226  2.18481886
  74.25150584  2.37830226  2.18481886
  52.14904050  0.00000000  0.06170734
  54.15835553  2.37830226  2.18481886
  68.22356074  0.00000000  0.06170734
  70.23287578  2.37830226  2.18481886
  56.16767056  0.00000000  0.06170734
  58.17698559  2.37830226  2.18481886
  60.18630062  0.00000000  0.06170734
  62.19561565  2.37830226  2.18481886
  72.24219081  0.00000000  0.06170734
  36.07452025  0.00000000  0.06170734
  42.10246534  2.37830226  2.18481886
  28.03726012  0.00000000  0.06170734
  22.00931503  2.37830226  2.18481886
  82.28876596  2.37830226  2.18481886
  34.06520522  2.37830226  2.18481886
  32.05589019  0.00000000  0.06170734
  66.21424571  2.37830226  2.18481886
  26.02794509  2.37830226  2.18481886
  30.04657516  2.37830226  2.18481886
  80.27945093  0.00000000  0.06170734
  24.01863006  0.00000000  0.06170734
  26.02794509  2.37830226  3.27723975
  24.01863006  0.00000000  1.15412824
  52.14904050  0.00000000  1.15412824
  54.15835553  2.37830226  3.27723975
  82.28876596  2.37830226  3.27723975
  22.00931503  2.37830226  3.27723975
  56.16767056  0.00000000  1.15412824
  58.17698559  2.37830226  3.27723975
  70.23287578  2.37830226  3.27723975
  68.22356074  0.00000000  1.15412824
  20.00000000  0.00000000  1.15412824
  80.27945093  0.00000000  1.15412824
  50.13972547  2.37830226  3.27723975
  78.27013590  2.37830226  3.27723975
  34.06520522  2.37830226  3.27723975
  76.26082087  0.00000000  1.15412824
  32.05589019  0.00000000  1.15412824
  36.07452025  0.00000000  1.15412824
  38.08383528  2.37830226  3.27723975
  64.20493068  0.00000000  1.15412824
  60.18630062  0.00000000  1.15412824
  40.09315031  0.00000000  1.15412824
  42.10246534  2.37830226  3.27723975
  30.04657516  2.37830226  3.27723975
  66.21424571  2.37830226  3.27723975
  28.03726012  0.00000000  1.15412824
  44.11178037  0.00000000  1.15412824
  46.12109540  2.37830226  3.27723975
  74.25150584  2.37830226  3.27723975
  72.24219081  0.00000000  1.15412824
  48.13041043  0.00000000  1.15412824
  62.19561565  2.37830226  3.27723975
  72.24219081  0.00000000  3.14800763
  70.23287578  2.37830226  1.02489612
  74.25150584  2.37830226  1.02489612
  76.26082087  0.00000000  3.14800763
  78.27013590  2.37830226  1.02489612
  68.22356074  0.00000000  3.14800763
  66.21424571  2.37830226  1.02489612
  50.13972547  2.37830226  1.02489612
  62.19561565  2.37830226  1.02489612
  20.00000000  0.00000000  3.14800763
  22.00931503  2.37830226  1.02489612
  24.01863006  0.00000000  3.14800763
  26.02794509  2.37830226  1.02489612
  28.03726012  0.00000000  3.14800763
  30.04657516  2.37830226  1.02489612
  32.05589019  0.00000000  3.14800763
  34.06520522  2.37830226  1.02489612
  36.07452025  0.00000000  3.14800763
  38.08383528  2.37830226  1.02489612
  40.09315031  0.00000000  3.14800763
  42.10246534  2.37830226  1.02489612
  44.11178037  0.00000000  3.14800763
  46.12109540  2.37830226  1.02489612
  48.13041043  0.00000000  3.14800763
  80.27945093  0.00000000  3.14800763
  52.14904050  0.00000000  3.14800763
  54.15835553  2.37830226  1.02489612
  56.16767056  0.00000000  3.14800763
  58.17698559  2.37830226  1.02489612
  60.18630062  0.00000000  3.14800763
  64.20493068  0.00000000  3.14800763
  82.28876596  2.37830226  1.02489612
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  127063
 k-point   2 :   0.0000 0.2000 0.0000  plane waves:  126727
 k-point   3 :   0.0000 0.4000 0.0000  plane waves:  126666
 k-point   4 :   0.0000 0.0000 0.2000  plane waves:  126949
 k-point   5 :   0.0000 0.2000 0.2000  plane waves:  126708
 k-point   6 :   0.0000 0.4000 0.2000  plane waves:  126597
 k-point   7 :   0.0000 0.0000 0.4000  plane waves:  126376
 k-point   8 :   0.0000 0.2000 0.4000  plane waves:  126593
 k-point   9 :   0.0000 0.4000 0.4000  plane waves:  126542

 maximum and minimum number of plane-waves per node :     32190    31185

 maximum number of plane-waves:    127063
 maximum index in each direction: 
   IXMAX=  250   IYMAX=   11   IZMAX=   10
   IXMIN= -250   IYMIN=  -12   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   512942. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     103312. kBytes
   fftplans  :      50003. kBytes
   grid      :      86704. kBytes
   one-center:         73. kBytes
   wavefun   :     242850. kBytes
 
     INWAV:  cpu time     11.4175: real time     11.4740
 Broyden mixing: mesh for mixing (old mesh)
   NGX =501   NGY = 23   NGZ = 21
  (NGX  =***   NGY  = 96   NGZ  = 84)
  gives a total of 241983 points

 initial charge density was supplied:
 number of electron     320.0000004 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          846 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.139
 Maximum number of real-space cells 1x 7x 7
 Maximum number of reciprocal cells19x 1x 1

    FEWALD:  cpu time      0.0069: real time      0.0069


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




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


    POTLOK:  cpu time      0.7443: real time      0.7488
    SETDIJ:  cpu time      0.0126: real time      0.0129
     EDDAV:  cpu time    123.3478: real time    124.4747
 BZINTS: Fermi energy:   -5.910426;  320.000000 electrons
         Band energy:-0.337207E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0089: real time      0.0090
    CHARGE:  cpu time      3.4780: real time      3.5013
    MIXING:  cpu time      0.0296: real time      0.0301
    --------------------------------------------
      LOOP:  cpu time    127.6212: real time    128.7767

 eigenvalue-minimisations  :  4424
 total energy-change (2. order) :-0.6398004E+03  (-0.4088339E-05)
 number of electron     320.0000004 magnetization 
 augmentation part        9.4790333 magnetization 

 Broyden mixing:
  rms(total) = 0.28263E-02    rms(broyden)= 0.28263E-02
  rms(prec ) = 0.28531E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.67201003
  Ewald energy   TEWEN  =    532878.47095698
  -Hartree energ DENC   =   -545015.73430559
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50362659
  PAW double counting   =     28903.85499508   -28970.58108867
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3372.06706898
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80037270 eV

  energy without entropy =     -639.80037270  energy(sigma->0) =     -639.80037270


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




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


    POTLOK:  cpu time      0.7392: real time      0.7432
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time    128.1034: real time    129.1312
 BZINTS: Fermi energy:   -5.910581;  320.000000 electrons
         Band energy:-0.337194E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0070: real time      0.0070
    CHARGE:  cpu time      3.5115: real time      3.5335
    MIXING:  cpu time      0.0288: real time      0.0289
    --------------------------------------------
      LOOP:  cpu time    132.3970: real time    133.4510

 eigenvalue-minimisations  :  4648
 total energy-change (2. order) : 0.7551138E-05  (-0.2686195E-05)
 number of electron     320.0000004 magnetization 
 augmentation part        9.4790025 magnetization 

 Broyden mixing:
  rms(total) = 0.16235E-02    rms(broyden)= 0.16235E-02
  rms(prec ) = 0.16602E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6903
  1.6903

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.67201003
  Ewald energy   TEWEN  =    532878.47095698
  -Hartree energ DENC   =   -545015.86258614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50461754
  PAW double counting   =     28903.96631339   -28970.69259129
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3371.93958751
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80036515 eV

  energy without entropy =     -639.80036515  energy(sigma->0) =     -639.80036515


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




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


    POTLOK:  cpu time      0.7340: real time      0.7382
    SETDIJ:  cpu time      0.0071: real time      0.0071
     EDDAV:  cpu time    128.5307: real time    129.5677
 BZINTS: Fermi energy:   -5.910475;  320.000000 electrons
         Band energy:-0.337174E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0069: real time      0.0070
    CHARGE:  cpu time      3.4905: real time      3.5173
    MIXING:  cpu time      0.0295: real time      0.0296
    --------------------------------------------
      LOOP:  cpu time    132.7988: real time    133.8670

 eigenvalue-minimisations  :  4680
 total energy-change (2. order) :-0.6117945E-05  (-0.2153735E-05)
 number of electron     320.0000004 magnetization 
 augmentation part        9.4789972 magnetization 

 Broyden mixing:
  rms(total) = 0.45838E-03    rms(broyden)= 0.45838E-03
  rms(prec ) = 0.56102E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4059
  0.9839  1.8278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.67201003
  Ewald energy   TEWEN  =    532878.47095698
  -Hartree energ DENC   =   -545016.05821547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50534405
  PAW double counting   =     28904.06368136   -28970.79009921
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3371.74455086
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80037127 eV

  energy without entropy =     -639.80037127  energy(sigma->0) =     -639.80037127


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




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


    POTLOK:  cpu time      0.7338: real time      0.7379
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time    123.9359: real time    124.9531
 BZINTS: Fermi energy:   -5.910659;  320.000000 electrons
         Band energy:-0.337162E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0070: real time      0.0070
    CHARGE:  cpu time      3.5156: real time      3.5366
    MIXING:  cpu time      0.0302: real time      0.0303
    --------------------------------------------
      LOOP:  cpu time    128.2296: real time    129.2721

 eigenvalue-minimisations  :  4472
 total energy-change (2. order) :-0.6130926E-05  (-0.4979298E-06)
 number of electron     320.0000004 magnetization 
 augmentation part        9.4789867 magnetization 

 Broyden mixing:
  rms(total) = 0.32424E-03    rms(broyden)= 0.32423E-03
  rms(prec ) = 0.45441E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2289
  1.6823  1.0022  1.0022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.67201003
  Ewald energy   TEWEN  =    532878.47095698
  -Hartree energ DENC   =   -545016.17886009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50539618
  PAW double counting   =     28904.08614430   -28970.81257615
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3371.62395051
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80037740 eV

  energy without entropy =     -639.80037740  energy(sigma->0) =     -639.80037740


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




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


    POTLOK:  cpu time      0.7450: real time      0.7494
    SETDIJ:  cpu time      0.0126: real time      0.0127
     EDDAV:  cpu time     96.9562: real time     97.7465
 BZINTS: Fermi energy:   -5.910924;  320.000000 electrons
         Band energy:-0.337154E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0070: real time      0.0070
    CHARGE:  cpu time      3.4925: real time      3.5159
    MIXING:  cpu time      0.0299: real time      0.0301
    --------------------------------------------
      LOOP:  cpu time    101.2433: real time    102.0616

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) :-0.3642988E-05  (-0.2994126E-07)
 number of electron     320.0000004 magnetization 
 augmentation part        9.4789886 magnetization 

 Broyden mixing:
  rms(total) = 0.23690E-03    rms(broyden)= 0.23690E-03
  rms(prec ) = 0.39384E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4921
  2.1272  1.7611  1.0401  1.0401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.67201003
  Ewald energy   TEWEN  =    532878.47095698
  -Hartree energ DENC   =   -545016.26724159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50531175
  PAW double counting   =     28904.11676018   -28970.84316244
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3371.53551780
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80038104 eV

  energy without entropy =     -639.80038104  energy(sigma->0) =     -639.80038104


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




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


    POTLOK:  cpu time      0.7342: real time      0.7390
    SETDIJ:  cpu time      0.0071: real time      0.0071
     EDDAV:  cpu time     97.8217: real time     98.6289
 BZINTS: Fermi energy:   -5.910591;  320.000000 electrons
         Band energy:-0.337128E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0068: real time      0.0069
    CHARGE:  cpu time      3.5191: real time      3.5409
    MIXING:  cpu time      0.0313: real time      0.0315
    --------------------------------------------
      LOOP:  cpu time    102.1203: real time    102.9544

 eigenvalue-minimisations  :  3240
 total energy-change (2. order) :-0.9849566E-05  (-0.2338204E-07)
 number of electron     320.0000004 magnetization 
 augmentation part        9.4789882 magnetization 

 Broyden mixing:
  rms(total) = 0.16390E-03    rms(broyden)= 0.16390E-03
  rms(prec ) = 0.34606E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3970
  2.4350  1.3713  1.3047  0.9371  0.9371

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.67201003
  Ewald energy   TEWEN  =    532878.47095698
  -Hartree energ DENC   =   -545016.52257311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50531410
  PAW double counting   =     28904.16700895   -28970.89338860
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3371.28022109
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80039089 eV

  energy without entropy =     -639.80039089  energy(sigma->0) =     -639.80039089


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




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


    POTLOK:  cpu time      0.7350: real time      0.7393
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time     92.0455: real time     92.8209
 BZINTS: Fermi energy:   -5.910662;  320.000000 electrons
         Band energy:-0.337116E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0071: real time      0.0071
    CHARGE:  cpu time      3.4971: real time      3.5241
    MIXING:  cpu time      0.0323: real time      0.0325
    --------------------------------------------
      LOOP:  cpu time     96.3242: real time     97.1311

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) :-0.3906986E-05  (-0.1840058E-07)
 number of electron     320.0000004 magnetization 
 augmentation part        9.4789933 magnetization 

 Broyden mixing:
  rms(total) = 0.16279E-03    rms(broyden)= 0.16279E-03
  rms(prec ) = 0.34140E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2601
  2.4086  1.2286  1.2286  1.0455  1.0455  0.6039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.67201003
  Ewald energy   TEWEN  =    532878.47095698
  -Hartree energ DENC   =   -545016.64435791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50528685
  PAW double counting   =     28904.17729502   -28970.90367088
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3371.15841674
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80039480 eV

  energy without entropy =     -639.80039480  energy(sigma->0) =     -639.80039480


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




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


    POTLOK:  cpu time      0.7376: real time      0.7422
    SETDIJ:  cpu time      0.0075: real time      0.0075
     EDDAV:  cpu time     92.3849: real time     93.1497
 BZINTS: Fermi energy:   -5.910118;  320.000000 electrons
         Band energy:-0.337087E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0070: real time      0.0070
    CHARGE:  cpu time      3.5180: real time      3.5397
    MIXING:  cpu time      0.0329: real time      0.0330
    --------------------------------------------
      LOOP:  cpu time     96.6878: real time     97.4791

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) :-0.8027902E-05  (-0.3875763E-08)
 number of electron     320.0000004 magnetization 
 augmentation part        9.4789906 magnetization 

 Broyden mixing:
  rms(total) = 0.15166E-03    rms(broyden)= 0.15166E-03
  rms(prec ) = 0.32697E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5119
  2.7678  2.0763  1.7066  1.2828  0.9299  0.9299  0.8902

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.67201003
  Ewald energy   TEWEN  =    532878.47095698
  -Hartree energ DENC   =   -545016.93619918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50543811
  PAW double counting   =     28904.16972625   -28970.89613041
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3370.86670646
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80040283 eV

  energy without entropy =     -639.80040283  energy(sigma->0) =     -639.80040283


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




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


    POTLOK:  cpu time      0.7413: real time      0.7453
    SETDIJ:  cpu time      0.0071: real time      0.0072
     EDDAV:  cpu time     96.5907: real time     97.3892
 BZINTS: Fermi energy:   -5.906577;  320.000000 electrons
         Band energy:-0.336970E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0069: real time      0.0069
    CHARGE:  cpu time      3.4941: real time      3.5162
    MIXING:  cpu time      0.0323: real time      0.0324
    --------------------------------------------
      LOOP:  cpu time    100.8724: real time    101.6972

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.2868717E-04  (-0.6759818E-08)
 number of electron     320.0000004 magnetization 
 augmentation part        9.4789867 magnetization 

 Broyden mixing:
  rms(total) = 0.20274E-03    rms(broyden)= 0.20274E-03
  rms(prec ) = 0.32120E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5638
  3.5190  2.3897  1.2028  1.2028  1.2008  1.2008  0.8973  0.8973

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.67201003
  Ewald energy   TEWEN  =    532878.47095698
  -Hartree energ DENC   =   -545018.10392054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50579734
  PAW double counting   =     28904.16558658   -28970.89203394
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3369.69932982
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80043152 eV

  energy without entropy =     -639.80043152  energy(sigma->0) =     -639.80043152


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




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


    POTLOK:  cpu time      0.7421: real time      0.7464
    SETDIJ:  cpu time      0.0071: real time      0.0072
     EDDAV:  cpu time    100.1297: real time    100.9339
 BZINTS: Fermi energy:   -5.903832;  320.000000 electrons
         Band energy:-0.336876E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0070: real time      0.0070
    CHARGE:  cpu time      3.5136: real time      3.5420
    MIXING:  cpu time      0.0338: real time      0.0340
    --------------------------------------------
      LOOP:  cpu time    104.4333: real time    105.2704

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.9767278E-05  (-0.9016732E-07)
 number of electron     320.0000004 magnetization 
 augmentation part        9.4789815 magnetization 

 Broyden mixing:
  rms(total) = 0.15652E-03    rms(broyden)= 0.15652E-03
  rms(prec ) = 0.26772E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6376
  4.6307  2.4264  1.1976  1.1976  1.3236  1.3236  0.9516  0.9516  0.7358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.67201003
  Ewald energy   TEWEN  =    532878.47095698
  -Hartree energ DENC   =   -545019.04037024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50593851
  PAW double counting   =     28904.16127086   -28970.88769555
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3368.76305371
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80044128 eV

  energy without entropy =     -639.80044128  energy(sigma->0) =     -639.80044128


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




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


    POTLOK:  cpu time      0.7432: real time      0.7490
    SETDIJ:  cpu time      0.0071: real time      0.0071
     EDDAV:  cpu time     92.8033: real time     93.5683
 BZINTS: Fermi energy:   -5.898164;  320.000000 electrons
         Band energy:-0.336697E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0071: real time      0.0071
    CHARGE:  cpu time      3.4990: real time      3.5218
    MIXING:  cpu time      0.0336: real time      0.0338
    --------------------------------------------
      LOOP:  cpu time     97.0933: real time     97.8872

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) :-0.7953746E-05  (-0.8439639E-08)
 number of electron     320.0000004 magnetization 
 augmentation part        9.4789802 magnetization 

 Broyden mixing:
  rms(total) = 0.13674E-03    rms(broyden)= 0.13674E-03
  rms(prec ) = 0.21218E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5523
 13.0339  2.4860  2.4860  1.3469  1.3469  1.1080  1.1080  0.8977  0.8977  0.8116

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.67201003
  Ewald energy   TEWEN  =    532878.47095698
  -Hartree energ DENC   =   -545020.83817938
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50618133
  PAW double counting   =     28904.14251924   -28970.86891173
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3366.96552755
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80044924 eV

  energy without entropy =     -639.80044924  energy(sigma->0) =     -639.80044924


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




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


    POTLOK:  cpu time      0.7353: real time      0.7399
    SETDIJ:  cpu time      0.0071: real time      0.0071
     EDDAV:  cpu time    110.2192: real time    111.1523
 BZINTS: Fermi energy:   -5.893150;  320.000000 electrons
         Band energy:-0.336535E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0070: real time      0.0070
    CHARGE:  cpu time      3.5162: real time      3.5418
    MIXING:  cpu time      0.0338: real time      0.0340
    --------------------------------------------
      LOOP:  cpu time    114.5185: real time    115.4821

 eigenvalue-minimisations  :  3824
 total energy-change (2. order) : 0.1234022E-04  (-0.2997612E-06)
 number of electron     320.0000004 magnetization 
 augmentation part        9.4789792 magnetization 

 Broyden mixing:
  rms(total) = 0.14694E-03    rms(broyden)= 0.14694E-03
  rms(prec ) = 0.19037E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6277
 15.7485  2.4194  2.4194  1.4026  1.4026  1.1159  1.1159  0.9311  0.9311  0.8710
  0.5476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.67201003
  Ewald energy   TEWEN  =    532878.47095698
  -Hartree energ DENC   =   -545022.45308670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50622869
  PAW double counting   =     28904.13870640   -28970.86502389
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3365.35073025
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80043690 eV

  energy without entropy =     -639.80043690  energy(sigma->0) =     -639.80043690


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




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


    POTLOK:  cpu time      0.7354: real time      0.7415
    SETDIJ:  cpu time      0.0071: real time      0.0072
     EDDAV:  cpu time    119.0877: real time    120.0707
 BZINTS: Fermi energy:   -5.892705;  320.000000 electrons
         Band energy:-0.336511E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0070: real time      0.0070
    --------------------------------------------
      LOOP:  cpu time    119.8372: real time    120.8263

 eigenvalue-minimisations  :  4216
 total energy-change (2. order) :-0.2701709E-06  (-0.5845511E-06)
 number of electron     320.0000004 magnetization 
 augmentation part        9.4789792 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.67201003
  Ewald energy   TEWEN  =    532878.47095698
  -Hartree energ DENC   =   -545022.69362446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.50628011
  PAW double counting   =     28904.13886344   -28970.86519951
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3365.11022560
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.80043717 eV

  energy without entropy =     -639.80043717  energy(sigma->0) =     -639.80043717


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




 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 -57.7797       2 -57.7993       3 -57.7997       4 -57.7949       5 -57.7955
       6 -57.7957       7 -57.7965       8 -57.7974       9 -57.7981      10 -57.7955
      11 -57.7997      12 -57.7981      13 -57.7974      14 -57.7987      15 -57.7998
      16 -57.7965      17 -57.7957      18 -57.7952      19 -57.7949      20 -57.8000
      21 -57.7970      22 -57.7952      23 -57.7997      24 -57.8015      25 -57.7797
      26 -57.7987      27 -57.7998      28 -57.7970      29 -57.7997      30 -57.8000
      31 -57.8015      32 -57.7993      33 -41.4708      34 -41.4706      35 -41.4695
      36 -41.4688      37 -41.5049      38 -41.4655      39 -41.4679      40 -41.4672
      41 -41.4711      42 -41.4701      43 -41.5049      44 -41.4655      45 -41.4695
      46 -41.4706      47 -41.4701      48 -41.4708      49 -41.4711      50 -41.4683
      51 -41.4668      52 -41.4668      53 -41.4667      54 -41.4664      55 -41.4667
      56 -41.4712      57 -41.4683      58 -41.4709      59 -41.4672      60 -41.4679
      61 -41.4709      62 -41.4712      63 -41.4688      64 -41.4664      65 -71.3903
      66 -71.3901      67 -71.3900      68 -71.3900      69 -71.3895      70 -71.3890
      71 -71.3872      72 -71.3883      73 -71.3853      74 -71.3974      75 -71.3901
      76 -71.3895      77 -71.3900      78 -71.3900      79 -71.3903      80 -71.3901
      81 -71.3890      82 -71.3872      83 -71.3858      84 -71.3853      85 -71.3855
      86 -71.3860      87 -71.3867      88 -71.3877      89 -71.3901      90 -71.3883
      91 -71.3877      92 -71.3867      93 -71.3860      94 -71.3855      95 -71.3858
      96 -71.3974
 
 
 
 E-fermi :  -5.8927     XC(G=0):  -4.7569     alpha+bet : -3.3258

 Fermi energy:        -5.8927051894

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.7027      2.00000
      2     -20.7011      2.00000
      3     -20.6976      2.00000
      4     -20.6909      2.00000
      5     -20.6842      2.00000
      6     -20.6760      2.00000
      7     -20.6664      2.00000
      8     -20.6556      2.00000
      9     -20.6441      2.00000
     10     -20.6318      2.00000
     11     -20.6190      2.00000
     12     -20.6058      2.00000
     13     -20.5923      2.00000
     14     -20.5789      2.00000
     15     -20.5656      2.00000
     16     -20.5526      2.00000
     17     -20.5401      2.00000
     18     -20.5281      2.00000
     19     -20.5168      2.00000
     20     -20.5063      2.00000
     21     -20.4966      2.00000
     22     -20.4877      2.00000
     23     -20.4797      2.00000
     24     -20.4726      2.00000
     25     -20.4663      2.00000
     26     -20.4610      2.00000
     27     -20.4562      2.00000
     28     -20.4523      2.00000
     29     -20.4495      2.00000
     30     -20.4476      2.00000
     31     -20.4445      2.00000
     32     -20.4430      2.00000
     33     -11.7109      2.00000
     34     -11.7106      2.00000
     35     -11.7087      2.00000
     36     -11.7053      2.00000
     37     -11.7029      2.00000
     38     -11.6995      2.00000
     39     -11.6954      2.00000
     40     -11.6910      2.00000
     41     -11.6865      2.00000
     42     -11.6815      2.00000
     43     -11.6763      2.00000
     44     -11.6711      2.00000
     45     -11.6657      2.00000
     46     -11.6606      2.00000
     47     -11.6560      2.00000
     48     -11.6557      2.00000
     49     -11.6550      2.00000
     50     -11.6539      2.00000
     51     -11.6512      2.00000
     52     -11.6508      2.00000
     53     -11.6487      2.00000
     54     -11.6474      2.00000
     55     -11.6459      2.00000
     56     -11.6443      2.00000
     57     -11.6431      2.00000
     58     -11.6419      2.00000
     59     -11.6410      2.00000
     60     -11.6405      2.00000
     61     -11.6378      2.00000
     62     -11.6377      2.00000
     63     -11.6363      2.00000
     64     -11.6362      2.00000
     65      -7.7580      2.00000
     66      -7.7580      2.00000
     67      -7.7573      2.00000
     68      -7.7572      2.00000
     69      -7.7554      2.00000
     70      -7.7549      2.00000
     71      -7.7525      2.00000
     72      -7.7519      2.00000
     73      -7.7516      2.00000
     74      -7.7505      2.00000
     75      -7.7484      2.00000
     76      -7.7482      2.00000
     77      -7.7478      2.00000
     78      -7.7409      2.00000
     79      -7.7317      2.00000
     80      -7.7202      2.00000
     81      -7.7066      2.00000
     82      -7.6912      2.00000
     83      -7.6744      2.00000
     84      -7.6566      2.00000
     85      -7.6381      2.00000
     86      -7.6195      2.00000
     87      -7.6011      2.00000
     88      -7.5833      2.00000
     89      -7.5665      2.00000
     90      -7.5512      2.00000
     91      -7.5374      2.00000
     92      -7.5252      2.00000
     93      -7.5150      2.00000
     94      -7.5080      2.00000
     95      -7.5013      2.00000
     96      -7.4971      2.00000
     97      -7.1920      2.00000
     98      -7.1839      2.00000
     99      -7.1700      2.00000
    100      -7.1485      2.00000
    101      -7.1227      2.00000
    102      -7.0916      2.00000
    103      -7.0554      2.00000
    104      -7.0143      2.00000
    105      -6.9691      2.00000
    106      -6.9199      2.00000
    107      -6.8673      2.00000
    108      -6.8117      2.00000
    109      -6.7918      2.00000
    110      -6.7913      2.00000
    111      -6.7889      2.00000
    112      -6.7877      2.00000
    113      -6.7831      2.00000
    114      -6.7822      2.00000
    115      -6.7762      2.00000
    116      -6.7733      2.00000
    117      -6.7709      2.00000
    118      -6.7685      2.00000
    119      -6.7598      2.00000
    120      -6.7537      2.00000
    121      -6.7425      2.00000
    122      -6.7205      2.00000
    123      -6.6942      2.00000
    124      -6.6938      2.00000
    125      -6.6636      2.00000
    126      -6.6327      2.00000
    127      -6.6290      2.00000
    128      -6.5908      2.00000
    129      -6.5708      2.00000
    130      -6.5492      2.00000
    131      -6.5089      2.00000
    132      -6.5047      2.00000
    133      -6.4577      2.00000
    134      -6.4474      2.00000
    135      -6.4087      2.00000
    136      -6.3871      2.00000
    137      -6.3583      2.00000
    138      -6.3284      2.00000
    139      -6.3074      2.00000
    140      -6.2718      2.00000
    141      -6.2568      2.00000
    142      -6.2180      2.00000
    143      -6.2073      2.00000
    144      -6.1673      2.00000
    145      -6.1602      2.00000
    146      -6.1202      2.00000
    147      -6.1162      2.00000
    148      -6.0770      2.00000
    149      -6.0765      2.00000
    150      -6.0424      2.00000
    151      -6.0383      2.00000
    152      -6.0156      2.00000
    153      -6.0041      2.00000
    154      -5.9943      2.00000
    155      -5.9811      2.00000
    156      -5.9746      2.00000
    157      -5.9503      2.00000
    158      -5.9322      2.00000
    159      -5.9176      2.00000
    160      -5.9086      2.00000
    161       1.3990      0.00000
    162       1.4087      0.00000
    163       1.4253      0.00000
    164       1.4504      0.00000
    165       1.4809      0.00000
    166       1.5179      0.00000
    167       1.5610      0.00000
    168       1.6101      0.00000
    169       1.6645      0.00000
    170       1.7240      0.00000
    171       1.7387      0.00000
    172       1.7409      0.00000
    173       1.7437      0.00000
    174       1.7495      0.00000
    175       1.7565      0.00000
    176       1.7635      0.00000
    177       1.7775      0.00000
    178       1.7817      0.00000
    179       1.7881      0.00000
    180       1.8028      0.00000
    181       1.8069      0.00000
    182       1.8253      0.00000
    183       1.8446      0.00000
    184       1.8477      0.00000
    185       1.8562      0.00000
    186       1.8663      0.00000
    187       1.8831      0.00000
    188       1.8915      0.00000
    189       1.8941      0.00000
    190       1.9280      0.00000
    191       1.9461      0.00000
    192       2.0027      0.00000
    193       2.0081      0.00000
    194       2.0767      0.00000
    195       2.0798      0.00000
    196       2.1506      0.00000
    197       2.1587      0.00000
    198       2.2272      0.00000
    199       2.2386      0.00000
    200       2.3001      0.00000
    201       2.3188      0.00000
    202       2.3526      0.00000
    203       2.3883      0.00000
    204       2.3986      0.00000
    205       2.4388      0.00000
    206       2.4773      0.00000
    207       2.5130      0.00000
    208       2.5541      0.00000
    209       2.5644      0.00000
    210       2.6285      0.00000
    211       2.6675      0.00000
    212       2.6967      0.00000

 k-point     2 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -20.6769      2.00000
      2     -20.6756      2.00000
      3     -20.6725      2.00000
      4     -20.6665      2.00000
      5     -20.6608      2.00000
      6     -20.6537      2.00000
      7     -20.6454      2.00000
      8     -20.6362      2.00000
      9     -20.6263      2.00000
     10     -20.6158      2.00000
     11     -20.6049      2.00000
     12     -20.5938      2.00000
     13     -20.5825      2.00000
     14     -20.5713      2.00000
     15     -20.5604      2.00000
     16     -20.5497      2.00000
     17     -20.5396      2.00000
     18     -20.5300      2.00000
     19     -20.5210      2.00000
     20     -20.5128      2.00000
     21     -20.5053      2.00000
     22     -20.4986      2.00000
     23     -20.4926      2.00000
     24     -20.4873      2.00000
     25     -20.4828      2.00000
     26     -20.4791      2.00000
     27     -20.4757      2.00000
     28     -20.4731      2.00000
     29     -20.4714      2.00000
     30     -20.4701      2.00000
     31     -20.4674      2.00000
     32     -20.4664      2.00000
     33     -11.7112      2.00000
     34     -11.7107      2.00000
     35     -11.7085      2.00000
     36     -11.7043      2.00000
     37     -11.7009      2.00000
     38     -11.6966      2.00000
     39     -11.6915      2.00000
     40     -11.6860      2.00000
     41     -11.6805      2.00000
     42     -11.6747      2.00000
     43     -11.6689      2.00000
     44     -11.6658      2.00000
     45     -11.6648      2.00000
     46     -11.6636      2.00000
     47     -11.6617      2.00000
     48     -11.6591      2.00000
     49     -11.6562      2.00000
     50     -11.6554      2.00000
     51     -11.6512      2.00000
     52     -11.6509      2.00000
     53     -11.6465      2.00000
     54     -11.6457      2.00000
     55     -11.6420      2.00000
     56     -11.6410      2.00000
     57     -11.6381      2.00000
     58     -11.6372      2.00000
     59     -11.6354      2.00000
     60     -11.6349      2.00000
     61     -11.6315      2.00000
     62     -11.6314      2.00000
     63     -11.6294      2.00000
     64     -11.6294      2.00000
     65      -7.8201      2.00000
     66      -7.8160      2.00000
     67      -7.8087      2.00000
     68      -7.7971      2.00000
     69      -7.7845      2.00000
     70      -7.7704      2.00000
     71      -7.7557      2.00000
     72      -7.7414      2.00000
     73      -7.7290      2.00000
     74      -7.7192      2.00000
     75      -7.7125      2.00000
     76      -7.7086      2.00000
     77      -7.7064      2.00000
     78      -7.7047      2.00000
     79      -7.7020      2.00000
     80      -7.6975      2.00000
     81      -7.6911      2.00000
     82      -7.6831      2.00000
     83      -7.6737      2.00000
     84      -7.6632      2.00000
     85      -7.6521      2.00000
     86      -7.6407      2.00000
     87      -7.6293      2.00000
     88      -7.6183      2.00000
     89      -7.6080      2.00000
     90      -7.5987      2.00000
     91      -7.5905      2.00000
     92      -7.5833      2.00000
     93      -7.5773      2.00000
     94      -7.5738      2.00000
     95      -7.5696      2.00000
     96      -7.5669      2.00000
     97      -7.2144      2.00000
     98      -7.2141      2.00000
     99      -7.2009      2.00000
    100      -7.1999      2.00000
    101      -7.1790      2.00000
    102      -7.1769      2.00000
    103      -7.1485      2.00000
    104      -7.1455      2.00000
    105      -7.1136      2.00000
    106      -7.1107      2.00000
    107      -7.0744      2.00000
    108      -7.0742      2.00000
    109      -7.0404      2.00000
    110      -7.0313      2.00000
    111      -7.0101      2.00000
    112      -6.9991      2.00000
    113      -6.9749      2.00000
    114      -6.9242      2.00000
    115      -6.8687      2.00000
    116      -6.8115      2.00000
    117      -6.7549      2.00000
    118      -6.7054      2.00000
    119      -6.6866      2.00000
    120      -6.6785      2.00000
    121      -6.6482      2.00000
    122      -6.6478      2.00000
    123      -6.6071      2.00000
    124      -6.6044      2.00000
    125      -6.5619      2.00000
    126      -6.5592      2.00000
    127      -6.5155      2.00000
    128      -6.5120      2.00000
    129      -6.4678      2.00000
    130      -6.4645      2.00000
    131      -6.4182      2.00000
    132      -6.4180      2.00000
    133      -6.3720      2.00000
    134      -6.3676      2.00000
    135      -6.3253      2.00000
    136      -6.3185      2.00000
    137      -6.2771      2.00000
    138      -6.2721      2.00000
    139      -6.2284      2.00000
    140      -6.2280      2.00000
    141      -6.1855      2.00000
    142      -6.1811      2.00000
    143      -6.1447      2.00000
    144      -6.1368      2.00000
    145      -6.1059      2.00000
    146      -6.0965      2.00000
    147      -6.0716      2.00000
    148      -6.0607      2.00000
    149      -6.0347      2.00000
    150      -6.0169      2.00000
    151      -5.9959      2.00000
    152      -5.9910      2.00000
    153      -5.9716      2.00000
    154      -5.9703      2.00000
    155      -5.9531      2.00000
    156      -5.9528      2.00000
    157      -5.9383      2.00000
    158      -5.9379      2.00000
    159      -5.9289      2.00000
    160      -5.9288      2.00000
    161       1.3563      0.00000
    162       1.3566      0.00000
    163       1.3658      0.00000
    164       1.3666      0.00000
    165       1.3822      0.00000
    166       1.3828      0.00000
    167       1.4047      0.00000
    168       1.4066      0.00000
    169       1.4277      0.00000
    170       1.4353      0.00000
    171       1.4525      0.00000
    172       1.4623      0.00000
    173       1.4807      0.00000
    174       1.4845      0.00000
    175       1.4950      0.00000
    176       1.5017      0.00000
    177       1.5312      0.00000
    178       1.5855      0.00000
    179       1.6469      0.00000
    180       1.7134      0.00000
    181       1.7824      0.00000
    182       1.8505      0.00000
    183       1.9137      0.00000
    184       1.9677      0.00000
    185       1.9895      0.00000
    186       1.9928      0.00000
    187       2.0096      0.00000
    188       2.0134      0.00000
    189       2.0459      0.00000
    190       2.0499      0.00000
    191       2.0962      0.00000
    192       2.0988      0.00000
    193       2.1535      0.00000
    194       2.1581      0.00000
    195       2.2191      0.00000
    196       2.2220      0.00000
    197       2.2891      0.00000
    198       2.2900      0.00000
    199       2.3606      0.00000
    200       2.3612      0.00000
    201       2.4310      0.00000
    202       2.4348      0.00000
    203       2.4980      0.00000
    204       2.5094      0.00000
    205       2.5579      0.00000
    206       2.5832      0.00000
    207       2.6088      0.00000
    208       2.6448      0.00000
    209       2.6650      0.00000
    210       2.6929      0.00000
    211       2.7359      0.00000
    212       2.7531      0.00000

 k-point     3 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -20.6103      2.00000
      2     -20.6098      2.00000
      3     -20.6078      2.00000
      4     -20.6039      2.00000
      5     -20.6007      2.00000
      6     -20.5967      2.00000
      7     -20.5919      2.00000
      8     -20.5866      2.00000
      9     -20.5812      2.00000
     10     -20.5756      2.00000
     11     -20.5699      2.00000
     12     -20.5642      2.00000
     13     -20.5587      2.00000
     14     -20.5535      2.00000
     15     -20.5487      2.00000
     16     -20.5443      2.00000
     17     -20.5405      2.00000
     18     -20.5372      2.00000
     19     -20.5346      2.00000
     20     -20.5326      2.00000
     21     -20.5317      2.00000
     22     -20.5317      2.00000
     23     -20.5314      2.00000
     24     -20.5304      2.00000
     25     -20.5297      2.00000
     26     -20.5293      2.00000
     27     -20.5277      2.00000
     28     -20.5276      2.00000
     29     -20.5271      2.00000
     30     -20.5270      2.00000
     31     -20.5234      2.00000
     32     -20.5234      2.00000
     33     -11.7062      2.00000
     34     -11.7051      2.00000
     35     -11.7022      2.00000
     36     -11.6970      2.00000
     37     -11.6926      2.00000
     38     -11.6888      2.00000
     39     -11.6872      2.00000
     40     -11.6869      2.00000
     41     -11.6835      2.00000
     42     -11.6814      2.00000
     43     -11.6770      2.00000
     44     -11.6758      2.00000
     45     -11.6702      2.00000
     46     -11.6693      2.00000
     47     -11.6628      2.00000
     48     -11.6619      2.00000
     49     -11.6552      2.00000
     50     -11.6543      2.00000
     51     -11.6476      2.00000
     52     -11.6470      2.00000
     53     -11.6402      2.00000
     54     -11.6397      2.00000
     55     -11.6334      2.00000
     56     -11.6329      2.00000
     57     -11.6275      2.00000
     58     -11.6271      2.00000
     59     -11.6235      2.00000
     60     -11.6232      2.00000
     61     -11.6187      2.00000
     62     -11.6187      2.00000
     63     -11.6159      2.00000
     64     -11.6159      2.00000
     65      -7.8362      2.00000
     66      -7.8322      2.00000
     67      -7.8250      2.00000
     68      -7.8129      2.00000
     69      -7.7992      2.00000
     70      -7.7828      2.00000
     71      -7.7637      2.00000
     72      -7.7421      2.00000
     73      -7.7215      2.00000
     74      -7.7212      2.00000
     75      -7.7194      2.00000
     76      -7.7188      2.00000
     77      -7.7158      2.00000
     78      -7.7131      2.00000
     79      -7.7095      2.00000
     80      -7.7051      2.00000
     81      -7.7000      2.00000
     82      -7.6944      2.00000
     83      -7.6941      2.00000
     84      -7.6879      2.00000
     85      -7.6804      2.00000
     86      -7.6717      2.00000
     87      -7.6687      2.00000
     88      -7.6614      2.00000
     89      -7.6495      2.00000
     90      -7.6442      2.00000
     91      -7.6359      2.00000
     92      -7.6243      2.00000
     93      -7.6201      2.00000
     94      -7.6118      2.00000
     95      -7.6034      2.00000
     96      -7.6013      2.00000
     97      -7.4168      2.00000
     98      -7.4166      2.00000
     99      -7.3911      2.00000
    100      -7.3906      2.00000
    101      -7.3527      2.00000
    102      -7.3520      2.00000
    103      -7.3041      2.00000
    104      -7.3033      2.00000
    105      -7.2494      2.00000
    106      -7.2486      2.00000
    107      -7.1889      2.00000
    108      -7.1880      2.00000
    109      -7.1236      2.00000
    110      -7.1222      2.00000
    111      -7.0544      2.00000
    112      -7.0522      2.00000
    113      -6.9823      2.00000
    114      -6.9789      2.00000
    115      -6.9083      2.00000
    116      -6.9033      2.00000
    117      -6.8335      2.00000
    118      -6.8264      2.00000
    119      -6.7596      2.00000
    120      -6.7491      2.00000
    121      -6.6886      2.00000
    122      -6.6731      2.00000
    123      -6.6287      2.00000
    124      -6.5905      2.00000
    125      -6.5309      2.00000
    126      -6.4983      2.00000
    127      -6.4537      2.00000
    128      -6.4464      2.00000
    129      -6.3896      2.00000
    130      -6.3861      2.00000
    131      -6.3294      2.00000
    132      -6.3270      2.00000
    133      -6.2738      2.00000
    134      -6.2710      2.00000
    135      -6.2216      2.00000
    136      -6.2203      2.00000
    137      -6.1746      2.00000
    138      -6.1734      2.00000
    139      -6.1319      2.00000
    140      -6.1312      2.00000
    141      -6.0935      2.00000
    142      -6.0934      2.00000
    143      -6.0598      2.00000
    144      -6.0594      2.00000
    145      -6.0301      2.00000
    146      -6.0293      2.00000
    147      -6.0042      2.00000
    148      -6.0034      2.00000
    149      -5.9817      2.00000
    150      -5.9810      2.00000
    151      -5.9626      2.00000
    152      -5.9622      2.00000
    153      -5.9471      2.00000
    154      -5.9469      2.00000
    155      -5.9359      2.00000
    156      -5.9359      2.00000
    157      -5.9264      2.00000
    158      -5.9264      2.00000
    159      -5.9206      2.00000
    160      -5.9205      2.00000
    161       1.1267      0.00000
    162       1.1268      0.00000
    163       1.1423      0.00000
    164       1.1428      0.00000
    165       1.1687      0.00000
    166       1.1698      0.00000
    167       1.2070      0.00000
    168       1.2089      0.00000
    169       1.2536      0.00000
    170       1.2568      0.00000
    171       1.3090      0.00000
    172       1.3136      0.00000
    173       1.3722      0.00000
    174       1.3786      0.00000
    175       1.4419      0.00000
    176       1.4505      0.00000
    177       1.5163      0.00000
    178       1.5273      0.00000
    179       1.5939      0.00000
    180       1.6075      0.00000
    181       1.6721      0.00000
    182       1.6876      0.00000
    183       1.7479      0.00000
    184       1.7619      0.00000
    185       1.8141      0.00000
    186       1.8207      0.00000
    187       1.8933      0.00000
    188       1.9726      0.00000
    189       2.0542      0.00000
    190       2.1348      0.00000
    191       2.2108      0.00000
    192       2.2392      0.00000
    193       2.2708      0.00000
    194       2.2800      0.00000
    195       2.3134      0.00000
    196       2.3432      0.00000
    197       2.3878      0.00000
    198       2.4329      0.00000
    199       2.4816      0.00000
    200       2.5248      0.00000
    201       2.5681      0.00000
    202       2.5749      0.00000
    203       2.6227      0.00000
    204       2.6246      0.00000
    205       2.6779      0.00000
    206       2.6782      0.00000
    207       2.7296      0.00000
    208       2.7315      0.00000
    209       2.7797      0.00000
    210       2.7827      0.00000
    211       2.8253      0.00000
    212       2.8333      0.00000

 k-point     4 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -20.6609      2.00000
      2     -20.6597      2.00000
      3     -20.6566      2.00000
      4     -20.6506      2.00000
      5     -20.6448      2.00000
      6     -20.6377      2.00000
      7     -20.6294      2.00000
      8     -20.6200      2.00000
      9     -20.6101      2.00000
     10     -20.5996      2.00000
     11     -20.5886      2.00000
     12     -20.5774      2.00000
     13     -20.5661      2.00000
     14     -20.5548      2.00000
     15     -20.5437      2.00000
     16     -20.5330      2.00000
     17     -20.5228      2.00000
     18     -20.5131      2.00000
     19     -20.5041      2.00000
     20     -20.4958      2.00000
     21     -20.4883      2.00000
     22     -20.4815      2.00000
     23     -20.4754      2.00000
     24     -20.4701      2.00000
     25     -20.4655      2.00000
     26     -20.4617      2.00000
     27     -20.4583      2.00000
     28     -20.4557      2.00000
     29     -20.4539      2.00000
     30     -20.4526      2.00000
     31     -20.4499      2.00000
     32     -20.4489      2.00000
     33     -11.9534      2.00000
     34     -11.9533      2.00000
     35     -11.9515      2.00000
     36     -11.9488      2.00000
     37     -11.9474      2.00000
     38     -11.9448      2.00000
     39     -11.9419      2.00000
     40     -11.9389      2.00000
     41     -11.9359      2.00000
     42     -11.9334      2.00000
     43     -11.9326      2.00000
     44     -11.9321      2.00000
     45     -11.9307      2.00000
     46     -11.9287      2.00000
     47     -11.9270      2.00000
     48     -11.9257      2.00000
     49     -11.9237      2.00000
     50     -11.9225      2.00000
     51     -11.9202      2.00000
     52     -11.9192      2.00000
     53     -11.9166      2.00000
     54     -11.9159      2.00000
     55     -11.9134      2.00000
     56     -11.9128      2.00000
     57     -11.9109      2.00000
     58     -11.9105      2.00000
     59     -11.9092      2.00000
     60     -11.9090      2.00000
     61     -11.9062      2.00000
     62     -11.9062      2.00000
     63     -11.9047      2.00000
     64     -11.9047      2.00000
     65      -7.3323      2.00000
     66      -7.3323      2.00000
     67      -7.3290      2.00000
     68      -7.3289      2.00000
     69      -7.3232      2.00000
     70      -7.3228      2.00000
     71      -7.3140      2.00000
     72      -7.3130      2.00000
     73      -7.3052      2.00000
     74      -7.3035      2.00000
     75      -7.2953      2.00000
     76      -7.2945      2.00000
     77      -7.2870      2.00000
     78      -7.2851      2.00000
     79      -7.2798      2.00000
     80      -7.2797      2.00000
     81      -7.2757      2.00000
     82      -7.2739      2.00000
     83      -7.2672      2.00000
     84      -7.2515      2.00000
     85      -7.2346      2.00000
     86      -7.2172      2.00000
     87      -7.2000      2.00000
     88      -7.1831      2.00000
     89      -7.1671      2.00000
     90      -7.1524      2.00000
     91      -7.1391      2.00000
     92      -7.1273      2.00000
     93      -7.1174      2.00000
     94      -7.1105      2.00000
     95      -7.1040      2.00000
     96      -7.0999      2.00000
     97      -7.0564      2.00000
     98      -7.0493      2.00000
     99      -7.0369      2.00000
    100      -7.0177      2.00000
    101      -6.9947      2.00000
    102      -6.9672      2.00000
    103      -6.9351      2.00000
    104      -6.8989      2.00000
    105      -6.8593      2.00000
    106      -6.8163      2.00000
    107      -6.7707      2.00000
    108      -6.7228      2.00000
    109      -6.6863      2.00000
    110      -6.6861      2.00000
    111      -6.6836      2.00000
    112      -6.6834      2.00000
    113      -6.6789      2.00000
    114      -6.6784      2.00000
    115      -6.6734      2.00000
    116      -6.6731      2.00000
    117      -6.6710      2.00000
    118      -6.6677      2.00000
    119      -6.6666      2.00000
    120      -6.6548      2.00000
    121      -6.6393      2.00000
    122      -6.6222      2.00000
    123      -6.6203      2.00000
    124      -6.5982      2.00000
    125      -6.5730      2.00000
    126      -6.5706      2.00000
    127      -6.5449      2.00000
    128      -6.5190      2.00000
    129      -6.5142      2.00000
    130      -6.4810      2.00000
    131      -6.4677      2.00000
    132      -6.4457      2.00000
    133      -6.4174      2.00000
    134      -6.4084      2.00000
    135      -6.3695      2.00000
    136      -6.3685      2.00000
    137      -6.3293      2.00000
    138      -6.3215      2.00000
    139      -6.2886      2.00000
    140      -6.2768      2.00000
    141      -6.2478      2.00000
    142      -6.2347      2.00000
    143      -6.2077      2.00000
    144      -6.1956      2.00000
    145      -6.1692      2.00000
    146      -6.1597      2.00000
    147      -6.1331      2.00000
    148      -6.1271      2.00000
    149      -6.1004      2.00000
    150      -6.0984      2.00000
    151      -6.0731      2.00000
    152      -6.0721      2.00000
    153      -6.0516      2.00000
    154      -6.0500      2.00000
    155      -6.0340      2.00000
    156      -6.0321      2.00000
    157      -6.0213      2.00000
    158      -6.0209      2.00000
    159      -6.0106      2.00000
    160      -6.0039      2.00000
    161       1.2572      0.00000
    162       1.2573      0.00000
    163       1.2714      0.00000
    164       1.2719      0.00000
    165       1.2902      0.00000
    166       1.2953      0.00000
    167       1.2955      0.00000
    168       1.2977      0.00000
    169       1.3044      0.00000
    170       1.3192      0.00000
    171       1.3296      0.00000
    172       1.3359      0.00000
    173       1.3369      0.00000
    174       1.3587      0.00000
    175       1.3704      0.00000
    176       1.3843      0.00000
    177       1.3847      0.00000
    178       1.4150      0.00000
    179       1.4179      0.00000
    180       1.4437      0.00000
    181       1.4494      0.00000
    182       1.4704      0.00000
    183       1.4879      0.00000
    184       1.5127      0.00000
    185       1.5271      0.00000
    186       1.5306      0.00000
    187       1.5772      0.00000
    188       1.5777      0.00000
    189       1.5981      0.00000
    190       1.6277      0.00000
    191       1.6316      0.00000
    192       1.6775      0.00000
    193       1.6818      0.00000
    194       1.6864      0.00000
    195       1.7154      0.00000
    196       1.7391      0.00000
    197       1.7398      0.00000
    198       1.7831      0.00000
    199       1.7994      0.00000
    200       1.8621      0.00000
    201       1.8855      0.00000
    202       1.9266      0.00000
    203       1.9917      0.00000
    204       1.9922      0.00000
    205       2.0584      0.00000
    206       2.0988      0.00000
    207       2.1243      0.00000
    208       2.1891      0.00000
    209       2.2042      0.00000
    210       2.2524      0.00000
    211       2.3045      0.00000
    212       2.3126      0.00000

 k-point     5 :       0.0000    0.2000    0.2000
  band No.  band energies     occupation 
      1     -20.6392      2.00000
      2     -20.6382      2.00000
      3     -20.6355      2.00000
      4     -20.6302      2.00000
      5     -20.6252      2.00000
      6     -20.6190      2.00000
      7     -20.6118      2.00000
      8     -20.6038      2.00000
      9     -20.5952      2.00000
     10     -20.5862      2.00000
     11     -20.5769      2.00000
     12     -20.5674      2.00000
     13     -20.5579      2.00000
     14     -20.5484      2.00000
     15     -20.5393      2.00000
     16     -20.5305      2.00000
     17     -20.5222      2.00000
     18     -20.5145      2.00000
     19     -20.5073      2.00000
     20     -20.5009      2.00000
     21     -20.4951      2.00000
     22     -20.4900      2.00000
     23     -20.4855      2.00000
     24     -20.4817      2.00000
     25     -20.4785      2.00000
     26     -20.4760      2.00000
     27     -20.4737      2.00000
     28     -20.4721      2.00000
     29     -20.4712      2.00000
     30     -20.4703      2.00000
     31     -20.4679      2.00000
     32     -20.4673      2.00000
     33     -11.9587      2.00000
     34     -11.9582      2.00000
     35     -11.9561      2.00000
     36     -11.9523      2.00000
     37     -11.9496      2.00000
     38     -11.9460      2.00000
     39     -11.9428      2.00000
     40     -11.9422      2.00000
     41     -11.9404      2.00000
     42     -11.9397      2.00000
     43     -11.9366      2.00000
     44     -11.9353      2.00000
     45     -11.9316      2.00000
     46     -11.9311      2.00000
     47     -11.9265      2.00000
     48     -11.9262      2.00000
     49     -11.9213      2.00000
     50     -11.9209      2.00000
     51     -11.9162      2.00000
     52     -11.9157      2.00000
     53     -11.9111      2.00000
     54     -11.9107      2.00000
     55     -11.9064      2.00000
     56     -11.9060      2.00000
     57     -11.9026      2.00000
     58     -11.9022      2.00000
     59     -11.9000      2.00000
     60     -11.8998      2.00000
     61     -11.8963      2.00000
     62     -11.8963      2.00000
     63     -11.8942      2.00000
     64     -11.8942      2.00000
     65      -7.3843      2.00000
     66      -7.3797      2.00000
     67      -7.3716      2.00000
     68      -7.3586      2.00000
     69      -7.3441      2.00000
     70      -7.3275      2.00000
     71      -7.3109      2.00000
     72      -7.3107      2.00000
     73      -7.3101      2.00000
     74      -7.3064      2.00000
     75      -7.3060      2.00000
     76      -7.2987      2.00000
     77      -7.2986      2.00000
     78      -7.2931      2.00000
     79      -7.2875      2.00000
     80      -7.2872      2.00000
     81      -7.2802      2.00000
     82      -7.2781      2.00000
     83      -7.2774      2.00000
     84      -7.2679      2.00000
     85      -7.2566      2.00000
     86      -7.2447      2.00000
     87      -7.2328      2.00000
     88      -7.2214      2.00000
     89      -7.2106      2.00000
     90      -7.2010      2.00000
     91      -7.1923      2.00000
     92      -7.1845      2.00000
     93      -7.1781      2.00000
     94      -7.1739      2.00000
     95      -7.1693      2.00000
     96      -7.1664      2.00000
     97      -7.0744      2.00000
     98      -7.0735      2.00000
     99      -7.0566      2.00000
    100      -7.0539      2.00000
    101      -7.0298      2.00000
    102      -7.0257      2.00000
    103      -6.9960      2.00000
    104      -6.9911      2.00000
    105      -6.9593      2.00000
    106      -6.9550      2.00000
    107      -6.9197      2.00000
    108      -6.9189      2.00000
    109      -6.8857      2.00000
    110      -6.8783      2.00000
    111      -6.8567      2.00000
    112      -6.8449      2.00000
    113      -6.8270      2.00000
    114      -6.7831      2.00000
    115      -6.7359      2.00000
    116      -6.6880      2.00000
    117      -6.6420      2.00000
    118      -6.6069      2.00000
    119      -6.5938      2.00000
    120      -6.5883      2.00000
    121      -6.5609      2.00000
    122      -6.5596      2.00000
    123      -6.5258      2.00000
    124      -6.5247      2.00000
    125      -6.4896      2.00000
    126      -6.4882      2.00000
    127      -6.4536      2.00000
    128      -6.4506      2.00000
    129      -6.4167      2.00000
    130      -6.4143      2.00000
    131      -6.3796      2.00000
    132      -6.3782      2.00000
    133      -6.3451      2.00000
    134      -6.3403      2.00000
    135      -6.3089      2.00000
    136      -6.3052      2.00000
    137      -6.2722      2.00000
    138      -6.2713      2.00000
    139      -6.2397      2.00000
    140      -6.2349      2.00000
    141      -6.2064      2.00000
    142      -6.2017      2.00000
    143      -6.1730      2.00000
    144      -6.1713      2.00000
    145      -6.1429      2.00000
    146      -6.1407      2.00000
    147      -6.1163      2.00000
    148      -6.1116      2.00000
    149      -6.0920      2.00000
    150      -6.0858      2.00000
    151      -6.0676      2.00000
    152      -6.0616      2.00000
    153      -6.0461      2.00000
    154      -6.0453      2.00000
    155      -6.0319      2.00000
    156      -6.0317      2.00000
    157      -6.0200      2.00000
    158      -6.0198      2.00000
    159      -6.0125      2.00000
    160      -6.0125      2.00000
    161       1.1142      0.00000
    162       1.1147      0.00000
    163       1.1264      0.00000
    164       1.1288      0.00000
    165       1.1469      0.00000
    166       1.1525      0.00000
    167       1.1750      0.00000
    168       1.1865      0.00000
    169       1.2061      0.00000
    170       1.2236      0.00000
    171       1.2422      0.00000
    172       1.2533      0.00000
    173       1.2703      0.00000
    174       1.2714      0.00000
    175       1.2785      0.00000
    176       1.2793      0.00000
    177       1.2878      0.00000
    178       1.2885      0.00000
    179       1.2907      0.00000
    180       1.3474      0.00000
    181       1.4093      0.00000
    182       1.4711      0.00000
    183       1.5294      0.00000
    184       1.5867      0.00000
    185       1.6464      0.00000
    186       1.6782      0.00000
    187       1.6815      0.00000
    188       1.6975      0.00000
    189       1.7020      0.00000
    190       1.7082      0.00000
    191       1.7245      0.00000
    192       1.7499      0.00000
    193       1.7539      0.00000
    194       1.7596      0.00000
    195       1.7788      0.00000
    196       1.7968      0.00000
    197       1.8154      0.00000
    198       1.8200      0.00000
    199       1.8782      0.00000
    200       1.8909      0.00000
    201       1.9488      0.00000
    202       1.9586      0.00000
    203       2.0239      0.00000
    204       2.0243      0.00000
    205       2.0895      0.00000
    206       2.0969      0.00000
    207       2.1542      0.00000
    208       2.1637      0.00000
    209       2.2168      0.00000
    210       2.2239      0.00000
    211       2.2702      0.00000
    212       2.2744      0.00000

 k-point     6 :       0.0000    0.4000    0.2000
  band No.  band energies     occupation 
      1     -20.5840      2.00000
      2     -20.5837      2.00000
      3     -20.5818      2.00000
      4     -20.5781      2.00000
      5     -20.5754      2.00000
      6     -20.5717      2.00000
      7     -20.5674      2.00000
      8     -20.5627      2.00000
      9     -20.5579      2.00000
     10     -20.5529      2.00000
     11     -20.5478      2.00000
     12     -20.5429      2.00000
     13     -20.5382      2.00000
     14     -20.5337      2.00000
     15     -20.5296      2.00000
     16     -20.5260      2.00000
     17     -20.5230      2.00000
     18     -20.5206      2.00000
     19     -20.5198      2.00000
     20     -20.5197      2.00000
     21     -20.5188      2.00000
     22     -20.5182      2.00000
     23     -20.5178      2.00000
     24     -20.5177      2.00000
     25     -20.5167      2.00000
     26     -20.5162      2.00000
     27     -20.5145      2.00000
     28     -20.5143      2.00000
     29     -20.5140      2.00000
     30     -20.5138      2.00000
     31     -20.5082      2.00000
     32     -20.5082      2.00000
     33     -11.9655      2.00000
     34     -11.9644      2.00000
     35     -11.9614      2.00000
     36     -11.9593      2.00000
     37     -11.9579      2.00000
     38     -11.9562      2.00000
     39     -11.9542      2.00000
     40     -11.9514      2.00000
     41     -11.9480      2.00000
     42     -11.9460      2.00000
     43     -11.9416      2.00000
     44     -11.9394      2.00000
     45     -11.9341      2.00000
     46     -11.9320      2.00000
     47     -11.9260      2.00000
     48     -11.9244      2.00000
     49     -11.9176      2.00000
     50     -11.9165      2.00000
     51     -11.9096      2.00000
     52     -11.9088      2.00000
     53     -11.9017      2.00000
     54     -11.9012      2.00000
     55     -11.8944      2.00000
     56     -11.8942      2.00000
     57     -11.8883      2.00000
     58     -11.8882      2.00000
     59     -11.8841      2.00000
     60     -11.8840      2.00000
     61     -11.8793      2.00000
     62     -11.8793      2.00000
     63     -11.8763      2.00000
     64     -11.8763      2.00000
     65      -7.4124      2.00000
     66      -7.4094      2.00000
     67      -7.4038      2.00000
     68      -7.3942      2.00000
     69      -7.3836      2.00000
     70      -7.3708      2.00000
     71      -7.3562      2.00000
     72      -7.3398      2.00000
     73      -7.3227      2.00000
     74      -7.3166      2.00000
     75      -7.3166      2.00000
     76      -7.3153      2.00000
     77      -7.3151      2.00000
     78      -7.3128      2.00000
     79      -7.3127      2.00000
     80      -7.3116      2.00000
     81      -7.3114      2.00000
     82      -7.3100      2.00000
     83      -7.3100      2.00000
     84      -7.3089      2.00000
     85      -7.3082      2.00000
     86      -7.3075      2.00000
     87      -7.3074      2.00000
     88      -7.3065      2.00000
     89      -7.3046      2.00000
     90      -7.2987      2.00000
     91      -7.2882      2.00000
     92      -7.2876      2.00000
     93      -7.2747      2.00000
     94      -7.2741      2.00000
     95      -7.2077      2.00000
     96      -7.2077      2.00000
     97      -7.1709      2.00000
     98      -7.1672      2.00000
     99      -7.1532      2.00000
    100      -7.1420      2.00000
    101      -7.1258      2.00000
    102      -7.1089      2.00000
    103      -7.0905      2.00000
    104      -7.0724      2.00000
    105      -7.0473      2.00000
    106      -7.0318      2.00000
    107      -6.9983      2.00000
    108      -6.9864      2.00000
    109      -6.9448      2.00000
    110      -6.9361      2.00000
    111      -6.8876      2.00000
    112      -6.8811      2.00000
    113      -6.8278      2.00000
    114      -6.8222      2.00000
    115      -6.7659      2.00000
    116      -6.7603      2.00000
    117      -6.7032      2.00000
    118      -6.6968      2.00000
    119      -6.6410      2.00000
    120      -6.6327      2.00000
    121      -6.5808      2.00000
    122      -6.5693      2.00000
    123      -6.5281      2.00000
    124      -6.5034      2.00000
    125      -6.4551      2.00000
    126      -6.4356      2.00000
    127      -6.3947      2.00000
    128      -6.3914      2.00000
    129      -6.3441      2.00000
    130      -6.3427      2.00000
    131      -6.2981      2.00000
    132      -6.2965      2.00000
    133      -6.2574      2.00000
    134      -6.2538      2.00000
    135      -6.2186      2.00000
    136      -6.2181      2.00000
    137      -6.1862      2.00000
    138      -6.1856      2.00000
    139      -6.1579      2.00000
    140      -6.1577      2.00000
    141      -6.1339      2.00000
    142      -6.1334      2.00000
    143      -6.1134      2.00000
    144      -6.1128      2.00000
    145      -6.0959      2.00000
    146      -6.0955      2.00000
    147      -6.0810      2.00000
    148      -6.0809      2.00000
    149      -6.0682      2.00000
    150      -6.0680      2.00000
    151      -6.0571      2.00000
    152      -6.0569      2.00000
    153      -6.0478      2.00000
    154      -6.0478      2.00000
    155      -6.0410      2.00000
    156      -6.0410      2.00000
    157      -6.0343      2.00000
    158      -6.0343      2.00000
    159      -6.0302      2.00000
    160      -6.0302      2.00000
    161       0.9803      0.00000
    162       0.9807      0.00000
    163       0.9928      0.00000
    164       0.9941      0.00000
    165       1.0142      0.00000
    166       1.0166      0.00000
    167       1.0452      0.00000
    168       1.0490      0.00000
    169       1.0823      0.00000
    170       1.0874      0.00000
    171       1.1259      0.00000
    172       1.1313      0.00000
    173       1.1748      0.00000
    174       1.1786      0.00000
    175       1.2264      0.00000
    176       1.2274      0.00000
    177       1.2713      0.00000
    178       1.2810      0.00000
    179       1.3108      0.00000
    180       1.3276      0.00000
    181       1.3490      0.00000
    182       1.3524      0.00000
    183       1.3665      0.00000
    184       1.3730      0.00000
    185       1.4002      0.00000
    186       1.4552      0.00000
    187       1.5114      0.00000
    188       1.5678      0.00000
    189       1.6222      0.00000
    190       1.6706      0.00000
    191       1.7108      0.00000
    192       1.7375      0.00000
    193       1.9288      0.00000
    194       1.9288      0.00000
    195       1.9677      0.00000
    196       1.9680      0.00000
    197       1.9702      0.00000
    198       1.9779      0.00000
    199       1.9965      0.00000
    200       2.0228      0.00000
    201       2.0547      0.00000
    202       2.0901      0.00000
    203       2.1271      0.00000
    204       2.1643      0.00000
    205       2.1997      0.00000
    206       2.2286      0.00000
    207       2.2382      0.00000
    208       2.2429      0.00000
    209       2.2655      0.00000
    210       2.2683      0.00000
    211       2.2984      0.00000
    212       2.3064      0.00000

 k-point     7 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -20.5669      2.00000
      2     -20.5664      2.00000
      3     -20.5644      2.00000
      4     -20.5604      2.00000
      5     -20.5573      2.00000
      6     -20.5532      2.00000
      7     -20.5483      2.00000
      8     -20.5430      2.00000
      9     -20.5375      2.00000
     10     -20.5318      2.00000
     11     -20.5260      2.00000
     12     -20.5203      2.00000
     13     -20.5148      2.00000
     14     -20.5095      2.00000
     15     -20.5046      2.00000
     16     -20.5001      2.00000
     17     -20.4962      2.00000
     18     -20.4928      2.00000
     19     -20.4901      2.00000
     20     -20.4880      2.00000
     21     -20.4868      2.00000
     22     -20.4867      2.00000
     23     -20.4867      2.00000
     24     -20.4857      2.00000
     25     -20.4847      2.00000
     26     -20.4845      2.00000
     27     -20.4829      2.00000
     28     -20.4827      2.00000
     29     -20.4822      2.00000
     30     -20.4821      2.00000
     31     -20.4782      2.00000
     32     -20.4782      2.00000
     33     -12.2968      2.00000
     34     -12.2967      2.00000
     35     -12.2949      2.00000
     36     -12.2942      2.00000
     37     -12.2938      2.00000
     38     -12.2926      2.00000
     39     -12.2916      2.00000
     40     -12.2915      2.00000
     41     -12.2893      2.00000
     42     -12.2887      2.00000
     43     -12.2865      2.00000
     44     -12.2863      2.00000
     45     -12.2835      2.00000
     46     -12.2834      2.00000
     47     -12.2804      2.00000
     48     -12.2803      2.00000
     49     -12.2771      2.00000
     50     -12.2771      2.00000
     51     -12.2741      2.00000
     52     -12.2740      2.00000
     53     -12.2710      2.00000
     54     -12.2708      2.00000
     55     -12.2683      2.00000
     56     -12.2680      2.00000
     57     -12.2663      2.00000
     58     -12.2660      2.00000
     59     -12.2648      2.00000
     60     -12.2647      2.00000
     61     -12.2620      2.00000
     62     -12.2620      2.00000
     63     -12.2608      2.00000
     64     -12.2608      2.00000
     65      -6.7850      2.00000
     66      -6.7848      2.00000
     67      -6.7788      2.00000
     68      -6.7783      2.00000
     69      -6.7680      2.00000
     70      -6.7671      2.00000
     71      -6.7515      2.00000
     72      -6.7499      2.00000
     73      -6.7327      2.00000
     74      -6.7303      2.00000
     75      -6.7110      2.00000
     76      -6.7077      2.00000
     77      -6.7050      2.00000
     78      -6.7009      2.00000
     79      -6.6936      2.00000
     80      -6.6871      2.00000
     81      -6.6829      2.00000
     82      -6.6816      2.00000
     83      -6.6679      2.00000
     84      -6.6618      2.00000
     85      -6.6569      2.00000
     86      -6.6517      2.00000
     87      -6.6363      2.00000
     88      -6.6331      2.00000
     89      -6.6309      2.00000
     90      -6.6124      2.00000
     91      -6.6115      2.00000
     92      -6.6060      2.00000
     93      -6.5902      2.00000
     94      -6.5884      2.00000
     95      -6.5833      2.00000
     96      -6.5682      2.00000
     97      -6.5669      2.00000
     98      -6.5636      2.00000
     99      -6.5516      2.00000
    100      -6.5501      2.00000
    101      -6.5428      2.00000
    102      -6.5394      2.00000
    103      -6.5285      2.00000
    104      -6.5184      2.00000
    105      -6.5179      2.00000
    106      -6.5093      2.00000
    107      -6.5009      2.00000
    108      -6.4952      2.00000
    109      -6.4941      2.00000
    110      -6.4702      2.00000
    111      -6.4472      2.00000
    112      -6.4254      2.00000
    113      -6.4201      2.00000
    114      -6.4188      2.00000
    115      -6.4160      2.00000
    116      -6.4114      2.00000
    117      -6.4068      2.00000
    118      -6.4050      2.00000
    119      -6.4015      2.00000
    120      -6.3956      2.00000
    121      -6.3894      2.00000
    122      -6.3863      2.00000
    123      -6.3826      2.00000
    124      -6.3754      2.00000
    125      -6.3695      2.00000
    126      -6.3676      2.00000
    127      -6.3594      2.00000
    128      -6.3546      2.00000
    129      -6.3508      2.00000
    130      -6.3419      2.00000
    131      -6.3417      2.00000
    132      -6.3328      2.00000
    133      -6.3307      2.00000
    134      -6.3236      2.00000
    135      -6.3216      2.00000
    136      -6.3142      2.00000
    137      -6.3142      2.00000
    138      -6.3083      2.00000
    139      -6.3048      2.00000
    140      -6.3040      2.00000
    141      -6.3006      2.00000
    142      -6.2981      2.00000
    143      -6.2969      2.00000
    144      -6.2964      2.00000
    145      -6.2954      2.00000
    146      -6.2943      2.00000
    147      -6.2937      2.00000
    148      -6.2859      2.00000
    149      -6.2762      2.00000
    150      -6.2663      2.00000
    151      -6.2560      2.00000
    152      -6.2454      2.00000
    153      -6.2343      2.00000
    154      -6.2229      2.00000
    155      -6.2113      2.00000
    156      -6.1998      2.00000
    157      -6.1893      2.00000
    158      -6.1808      2.00000
    159      -6.1727      2.00000
    160      -6.1675      2.00000
    161       0.6328      0.00000
    162       0.6333      0.00000
    163       0.6529      0.00000
    164       0.6548      0.00000
    165       0.6872      0.00000
    166       0.6909      0.00000
    167       0.7365      0.00000
    168       0.7423      0.00000
    169       0.7976      0.00000
    170       0.8051      0.00000
    171       0.8714      0.00000
    172       0.8793      0.00000
    173       0.9568      0.00000
    174       0.9631      0.00000
    175       1.0525      0.00000
    176       1.0545      0.00000
    177       1.1507      0.00000
    178       1.1570      0.00000
    179       1.2490      0.00000
    180       1.2509      0.00000
    181       1.2509      0.00000
    182       1.2541      0.00000
    183       1.2542      0.00000
    184       1.2597      0.00000
    185       1.2607      0.00000
    186       1.2679      0.00000
    187       1.2681      0.00000
    188       1.2711      0.00000
    189       1.2766      0.00000
    190       1.2798      0.00000
    191       1.2869      0.00000
    192       1.2891      0.00000
    193       1.2929      0.00000
    194       1.2967      0.00000
    195       1.3001      0.00000
    196       1.3094      0.00000
    197       1.3326      0.00000
    198       1.3459      0.00000
    199       1.3600      0.00000
    200       1.3831      0.00000
    201       1.3910      0.00000
    202       1.4251      0.00000
    203       1.4368      0.00000
    204       1.4617      0.00000
    205       1.4975      0.00000
    206       1.5000      0.00000
    207       1.5173      0.00000
    208       1.5391      0.00000
    209       1.5774      0.00000
    210       1.5798      0.00000
    211       1.6170      0.00000
    212       1.6193      0.00000

 k-point     8 :       0.0000    0.2000    0.4000
  band No.  band energies     occupation 
      1     -20.5569      2.00000
      2     -20.5566      2.00000
      3     -20.5547      2.00000
      4     -20.5510      2.00000
      5     -20.5482      2.00000
      6     -20.5446      2.00000
      7     -20.5402      2.00000
      8     -20.5355      2.00000
      9     -20.5306      2.00000
     10     -20.5256      2.00000
     11     -20.5205      2.00000
     12     -20.5155      2.00000
     13     -20.5108      2.00000
     14     -20.5063      2.00000
     15     -20.5021      2.00000
     16     -20.4985      2.00000
     17     -20.4954      2.00000
     18     -20.4930      2.00000
     19     -20.4919      2.00000
     20     -20.4919      2.00000
     21     -20.4912      2.00000
     22     -20.4904      2.00000
     23     -20.4900      2.00000
     24     -20.4899      2.00000
     25     -20.4889      2.00000
     26     -20.4883      2.00000
     27     -20.4868      2.00000
     28     -20.4864      2.00000
     29     -20.4862      2.00000
     30     -20.4861      2.00000
     31     -20.4802      2.00000
     32     -20.4802      2.00000
     33     -12.3057      2.00000
     34     -12.3052      2.00000
     35     -12.3035      2.00000
     36     -12.3034      2.00000
     37     -12.3025      2.00000
     38     -12.3011      2.00000
     39     -12.2986      2.00000
     40     -12.2976      2.00000
     41     -12.2948      2.00000
     42     -12.2944      2.00000
     43     -12.2904      2.00000
     44     -12.2901      2.00000
     45     -12.2854      2.00000
     46     -12.2853      2.00000
     47     -12.2802      2.00000
     48     -12.2802      2.00000
     49     -12.2749      2.00000
     50     -12.2749      2.00000
     51     -12.2699      2.00000
     52     -12.2699      2.00000
     53     -12.2649      2.00000
     54     -12.2649      2.00000
     55     -12.2604      2.00000
     56     -12.2603      2.00000
     57     -12.2566      2.00000
     58     -12.2566      2.00000
     59     -12.2542      2.00000
     60     -12.2541      2.00000
     61     -12.2506      2.00000
     62     -12.2506      2.00000
     63     -12.2487      2.00000
     64     -12.2487      2.00000
     65      -6.8158      2.00000
     66      -6.8157      2.00000
     67      -6.8089      2.00000
     68      -6.8087      2.00000
     69      -6.7972      2.00000
     70      -6.7967      2.00000
     71      -6.7797      2.00000
     72      -6.7788      2.00000
     73      -6.7746      2.00000
     74      -6.7719      2.00000
     75      -6.7666      2.00000
     76      -6.7607      2.00000
     77      -6.7590      2.00000
     78      -6.7575      2.00000
     79      -6.7483      2.00000
     80      -6.7404      2.00000
     81      -6.7401      2.00000
     82      -6.7348      2.00000
     83      -6.7286      2.00000
     84      -6.7255      2.00000
     85      -6.7121      2.00000
     86      -6.6933      2.00000
     87      -6.6759      2.00000
     88      -6.6629      2.00000
     89      -6.6521      2.00000
     90      -6.6418      2.00000
     91      -6.6361      2.00000
     92      -6.6317      2.00000
     93      -6.6260      2.00000
     94      -6.6202      2.00000
     95      -6.6133      2.00000
     96      -6.6094      2.00000
     97      -6.6082      2.00000
     98      -6.6013      2.00000
     99      -6.5970      2.00000
    100      -6.5939      2.00000
    101      -6.5913      2.00000
    102      -6.5855      2.00000
    103      -6.5673      2.00000
    104      -6.5589      2.00000
    105      -6.5419      2.00000
    106      -6.5317      2.00000
    107      -6.5155      2.00000
    108      -6.5052      2.00000
    109      -6.4883      2.00000
    110      -6.4803      2.00000
    111      -6.4611      2.00000
    112      -6.4569      2.00000
    113      -6.4361      2.00000
    114      -6.4342      2.00000
    115      -6.4085      2.00000
    116      -6.3918      2.00000
    117      -6.3824      2.00000
    118      -6.3822      2.00000
    119      -6.3664      2.00000
    120      -6.3605      2.00000
    121      -6.3519      2.00000
    122      -6.3434      2.00000
    123      -6.3391      2.00000
    124      -6.3334      2.00000
    125      -6.3284      2.00000
    126      -6.3275      2.00000
    127      -6.3260      2.00000
    128      -6.3251      2.00000
    129      -6.3231      2.00000
    130      -6.3209      2.00000
    131      -6.3192      2.00000
    132      -6.3181      2.00000
    133      -6.3156      2.00000
    134      -6.3136      2.00000
    135      -6.3106      2.00000
    136      -6.3104      2.00000
    137      -6.3072      2.00000
    138      -6.3064      2.00000
    139      -6.3056      2.00000
    140      -6.3031      2.00000
    141      -6.3018      2.00000
    142      -6.3016      2.00000
    143      -6.2992      2.00000
    144      -6.2992      2.00000
    145      -6.2936      2.00000
    146      -6.2888      2.00000
    147      -6.2780      2.00000
    148      -6.2737      2.00000
    149      -6.2617      2.00000
    150      -6.2590      2.00000
    151      -6.2476      2.00000
    152      -6.2450      2.00000
    153      -6.2369      2.00000
    154      -6.2328      2.00000
    155      -6.2308      2.00000
    156      -6.2207      2.00000
    157      -6.2092      2.00000
    158      -6.1995      2.00000
    159      -6.1909      2.00000
    160      -6.1851      2.00000
    161       0.7435      0.00000
    162       0.7438      0.00000
    163       0.7595      0.00000
    164       0.7608      0.00000
    165       0.7868      0.00000
    166       0.7894      0.00000
    167       0.8261      0.00000
    168       0.8305      0.00000
    169       0.8740      0.00000
    170       0.8803      0.00000
    171       0.9310      0.00000
    172       0.9388      0.00000
    173       0.9954      0.00000
    174       1.0039      0.00000
    175       1.0641      0.00000
    176       1.0709      0.00000
    177       1.0946      0.00000
    178       1.0965      0.00000
    179       1.1039      0.00000
    180       1.1106      0.00000
    181       1.1216      0.00000
    182       1.1278      0.00000
    183       1.1293      0.00000
    184       1.1480      0.00000
    185       1.1522      0.00000
    186       1.1621      0.00000
    187       1.2025      0.00000
    188       1.2210      0.00000
    189       1.2234      0.00000
    190       1.2475      0.00000
    191       1.2492      0.00000
    192       1.2564      0.00000
    193       1.2850      0.00000
    194       1.2903      0.00000
    195       1.3184      0.00000
    196       1.3196      0.00000
    197       1.3299      0.00000
    198       1.3602      0.00000
    199       1.3611      0.00000
    200       1.3922      0.00000
    201       1.3926      0.00000
    202       1.4057      0.00000
    203       1.4236      0.00000
    204       1.4325      0.00000
    205       1.4493      0.00000
    206       1.4585      0.00000
    207       1.4689      0.00000
    208       1.4693      0.00000
    209       1.4960      0.00000
    210       1.5211      0.00000
    211       1.5339      0.00000
    212       1.5566      0.00000

 k-point     9 :       0.0000    0.4000    0.4000
  band No.  band energies     occupation 
      1     -20.5330      2.00000
      2     -20.5329      2.00000
      3     -20.5312      2.00000
      4     -20.5284      2.00000
      5     -20.5266      2.00000
      6     -20.5240      2.00000
      7     -20.5209      2.00000
      8     -20.5177      2.00000
      9     -20.5145      2.00000
     10     -20.5112      2.00000
     11     -20.5084      2.00000
     12     -20.5082      2.00000
     13     -20.5077      2.00000
     14     -20.5064      2.00000
     15     -20.5052      2.00000
     16     -20.5047      2.00000
     17     -20.5038      2.00000
     18     -20.5029      2.00000
     19     -20.5016      2.00000
     20     -20.5009      2.00000
     21     -20.4996      2.00000
     22     -20.4994      2.00000
     23     -20.4980      2.00000
     24     -20.4979      2.00000
     25     -20.4965      2.00000
     26     -20.4964      2.00000
     27     -20.4938      2.00000
     28     -20.4938      2.00000
     29     -20.4929      2.00000
     30     -20.4929      2.00000
     31     -20.4836      2.00000
     32     -20.4836      2.00000
     33     -12.3207      2.00000
     34     -12.3199      2.00000
     35     -12.3191      2.00000
     36     -12.3185      2.00000
     37     -12.3157      2.00000
     38     -12.3151      2.00000
     39     -12.3096      2.00000
     40     -12.3091      2.00000
     41     -12.3036      2.00000
     42     -12.3033      2.00000
     43     -12.2964      2.00000
     44     -12.2963      2.00000
     45     -12.2884      2.00000
     46     -12.2884      2.00000
     47     -12.2800      2.00000
     48     -12.2799      2.00000
     49     -12.2714      2.00000
     50     -12.2712      2.00000
     51     -12.2631      2.00000
     52     -12.2629      2.00000
     53     -12.2550      2.00000
     54     -12.2548      2.00000
     55     -12.2475      2.00000
     56     -12.2473      2.00000
     57     -12.2411      2.00000
     58     -12.2410      2.00000
     59     -12.2367      2.00000
     60     -12.2366      2.00000
     61     -12.2317      2.00000
     62     -12.2317      2.00000
     63     -12.2287      2.00000
     64     -12.2287      2.00000
     65      -6.8898      2.00000
     66      -6.8896      2.00000
     67      -6.8828      2.00000
     68      -6.8822      2.00000
     69      -6.8710      2.00000
     70      -6.8699      2.00000
     71      -6.8539      2.00000
     72      -6.8523      2.00000
     73      -6.8358      2.00000
     74      -6.8339      2.00000
     75      -6.8171      2.00000
     76      -6.8163      2.00000
     77      -6.8028      2.00000
     78      -6.8011      2.00000
     79      -6.7994      2.00000
     80      -6.7994      2.00000
     81      -6.7968      2.00000
     82      -6.7944      2.00000
     83      -6.7934      2.00000
     84      -6.7922      2.00000
     85      -6.7920      2.00000
     86      -6.7796      2.00000
     87      -6.7645      2.00000
     88      -6.7519      2.00000
     89      -6.7425      2.00000
     90      -6.7364      2.00000
     91      -6.7329      2.00000
     92      -6.7308      2.00000
     93      -6.7282      2.00000
     94      -6.7277      2.00000
     95      -6.6833      2.00000
     96      -6.6833      2.00000
     97      -6.5704      2.00000
     98      -6.5692      2.00000
     99      -6.5626      2.00000
    100      -6.5583      2.00000
    101      -6.5498      2.00000
    102      -6.5414      2.00000
    103      -6.5321      2.00000
    104      -6.5205      2.00000
    105      -6.5117      2.00000
    106      -6.5007      2.00000
    107      -6.4872      2.00000
    108      -6.4820      2.00000
    109      -6.4664      2.00000
    110      -6.4625      2.00000
    111      -6.4573      2.00000
    112      -6.4550      2.00000
    113      -6.4521      2.00000
    114      -6.4483      2.00000
    115      -6.4353      2.00000
    116      -6.4349      2.00000
    117      -6.4140      2.00000
    118      -6.4098      2.00000
    119      -6.3882      2.00000
    120      -6.3874      2.00000
    121      -6.3825      2.00000
    122      -6.3806      2.00000
    123      -6.3754      2.00000
    124      -6.3702      2.00000
    125      -6.3644      2.00000
    126      -6.3570      2.00000
    127      -6.3541      2.00000
    128      -6.3510      2.00000
    129      -6.3432      2.00000
    130      -6.3371      2.00000
    131      -6.3282      2.00000
    132      -6.3268      2.00000
    133      -6.3233      2.00000
    134      -6.3183      2.00000
    135      -6.3070      2.00000
    136      -6.3021      2.00000
    137      -6.2985      2.00000
    138      -6.2902      2.00000
    139      -6.2800      2.00000
    140      -6.2782      2.00000
    141      -6.2745      2.00000
    142      -6.2679      2.00000
    143      -6.2606      2.00000
    144      -6.2606      2.00000
    145      -6.2583      2.00000
    146      -6.2550      2.00000
    147      -6.2489      2.00000
    148      -6.2487      2.00000
    149      -6.2416      2.00000
    150      -6.2416      2.00000
    151      -6.2395      2.00000
    152      -6.2389      2.00000
    153      -6.2332      2.00000
    154      -6.2331      2.00000
    155      -6.2274      2.00000
    156      -6.2156      2.00000
    157      -6.2068      2.00000
    158      -6.2013      2.00000
    159      -6.1971      2.00000
    160      -6.1966      2.00000
    161       0.8783      0.00000
    162       0.8846      0.00000
    163       0.8973      0.00000
    164       0.8977      0.00000
    165       0.8999      0.00000
    166       0.9065      0.00000
    167       0.9086      0.00000
    168       0.9206      0.00000
    169       0.9228      0.00000
    170       0.9261      0.00000
    171       0.9451      0.00000
    172       0.9481      0.00000
    173       0.9500      0.00000
    174       0.9727      0.00000
    175       0.9753      0.00000
    176       0.9805      0.00000
    177       0.9997      0.00000
    178       1.0043      0.00000
    179       1.0128      0.00000
    180       1.0139      0.00000
    181       1.0209      0.00000
    182       1.0232      0.00000
    183       1.0256      0.00000
    184       1.0377      0.00000
    185       1.0392      0.00000
    186       1.0393      0.00000
    187       1.0485      0.00000
    188       1.0486      0.00000
    189       1.0551      0.00000
    190       1.0693      0.00000
    191       1.0858      0.00000
    192       1.0913      0.00000
    193       1.2996      0.00000
    194       1.3018      0.00000
    195       1.3315      0.00000
    196       1.3331      0.00000
    197       1.3641      0.00000
    198       1.3722      0.00000
    199       1.3983      0.00000
    200       1.4229      0.00000
    201       1.4325      0.00000
    202       1.4654      0.00000
    203       1.4761      0.00000
    204       1.4966      0.00000
    205       1.5262      0.00000
    206       1.5267      0.00000
    207       1.5518      0.00000
    208       1.5557      0.00000
    209       1.5571      0.00000
    210       1.5615      0.00000
    211       1.5630      0.00000
    212       1.5709      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
 10.200  13.563   0.000  -0.005  -0.000  -0.000   0.019   0.000
 13.563  18.035   0.000  -0.006  -0.000  -0.000   0.025   0.000
  0.000   0.000  -4.314   0.000  -0.000   8.438  -0.000   0.000
 -0.005  -0.006   0.000  -4.344   0.000  -0.000   8.484  -0.000
 -0.000  -0.000  -0.000   0.000  -4.314   0.000  -0.000   8.438
 -0.000  -0.000   8.438  -0.000   0.000 -18.640   0.000  -0.000
  0.019   0.025  -0.000   8.484  -0.000   0.000 -18.706   0.000
  0.000   0.000   0.000  -0.000   8.438  -0.000   0.000 -18.640
 total augmentation occupancy for first ion, spin component:           1
  8.585  -3.839   0.000  -1.186  -0.002   0.000  -0.224  -0.000
 -3.839   1.840   0.000   0.762   0.002   0.000   0.136  -0.000
  0.000   0.000   1.180   0.000   0.000   0.073   0.000   0.000
 -1.186   0.762   0.000   2.362  -0.000   0.000   0.247  -0.000
 -0.002   0.002   0.000  -0.000   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      3.4976: real time      3.5206
    FORLOC:  cpu time      0.3402: real time      0.3422
    FORNL :  cpu time     29.8326: real time     30.0779
    STRESS:  cpu time    136.9181: real time    138.0637
    FORCOR:  cpu time      0.9411: real time      0.9472
    FORHAR:  cpu time      0.5122: real time      0.5146
    MIXING:  cpu time      0.0342: real time      0.0343
    OFIELD:  cpu time      0.0001: real time      0.0001

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

         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)   -6.44819

 E6    (eV) :    -4.8263
 E8    (eV) :    -1.6219
 % E8        : 25.15
    FORVDW:  cpu time      0.8296: real time      0.8335

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   220.67201   220.67201   220.67201
  Ewald  ************534652.64981544235.53990     0.00000     0.00000     0.00000
  Hartree************540546.25134543255.70582     0.00000    -0.00000     0.00000
  E(xc)   -1253.95303 -1253.22360 -1206.25441    -0.00000    -0.00000    -0.00000
  Local  ************************************     0.00000     0.00000     0.00000
  n-local  -446.01522  -446.14649  -617.42311     0.00000     0.01980    -0.00000
  augment    19.11771    19.18699    17.08124    -0.00000    -0.00000     0.00000
  Kinetic  5602.38240  5601.39250  4624.12621    -0.00000     0.47106     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -7.97008    -8.02773    -7.16751    -0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.11009     0.03841    -0.01497     0.00000     0.00000     0.00000
  in kB       0.08537     0.02978    -0.01161     0.00000     0.00000     0.00000
  external pressure =        0.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     2065.99
      direct lattice vectors                 reciprocal lattice vectors
   102.288765962  0.000000000  0.000000000     0.009776245  0.000000000  0.000000000
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
   102.288765962  4.756604528  4.246223031     0.009776245  0.210234001  0.235503409


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.204E+04 -.602E-13 -.137E+03   -.204E+04 0.106E-13 0.143E+03   -.442E-01 0.149E-19 -.672E+01   -.252E-02 -.106E-13 0.600E-03
   -.180E+04 -.170E-10 -.133E+03   0.180E+04 0.176E-13 0.140E+03   -.357E-03 -.421E-18 -.686E+01   0.449E-03 -.251E-11 0.102E-03
   -.166E+04 0.193E-13 -.133E+03   0.166E+04 0.239E-13 0.140E+03   0.855E-05 -.721E-20 -.686E+01   -.100E-03 0.149E-11 0.375E-03
   0.732E+03 0.225E-12 -.133E+03   -.732E+03 0.226E-13 0.140E+03   -.161E-04 -.900E-19 -.686E+01   0.286E-03 -.682E-12 -.370E-03
   -.865E+03 0.594E-13 -.133E+03   0.865E+03 0.257E-13 0.140E+03   0.141E-03 -.204E-18 -.686E+01   -.395E-02 -.758E-12 -.300E-03
   0.466E+03 -.156E-12 -.133E+03   -.466E+03 0.227E-13 0.140E+03   0.962E-04 -.145E-18 -.686E+01   -.232E-02 0.680E-12 -.332E-03
   0.333E+03 -.135E-10 -.133E+03   -.333E+03 0.218E-13 0.140E+03   0.105E-03 0.206E-18 -.686E+01   -.319E-02 -.111E-11 -.217E-03
   0.200E+03 -.782E-14 -.133E+03   -.200E+03 0.161E-13 0.140E+03   0.997E-04 -.960E-19 -.686E+01   -.306E-02 0.133E-13 -.769E-04
   0.666E+02 0.134E-10 -.133E+03   -.665E+02 0.138E-13 0.140E+03   0.525E-04 -.189E-19 -.686E+01   -.137E-02 0.903E-12 -.103E-04
   0.865E+03 0.131E-10 -.133E+03   -.865E+03 0.213E-13 0.140E+03   -.141E-03 -.186E-18 -.686E+01   0.395E-02 0.107E-11 -.300E-03
   -.153E+04 0.554E-11 -.133E+03   0.153E+04 0.211E-13 0.140E+03   -.269E-04 -.924E-19 -.686E+01   0.496E-03 -.355E-12 0.316E-03
   -.666E+02 0.230E-12 -.133E+03   0.665E+02 0.231E-13 0.140E+03   -.525E-04 -.851E-19 -.686E+01   0.137E-02 0.324E-15 -.103E-04
   -.200E+03 -.490E-11 -.133E+03   0.200E+03 0.147E-13 0.140E+03   -.997E-04 -.171E-18 -.686E+01   0.306E-02 -.917E-12 -.769E-04
   -.113E+04 -.166E-12 -.133E+03   0.113E+04 0.222E-13 0.140E+03   0.170E-03 0.894E-19 -.686E+01   -.532E-02 -.739E-12 0.889E-04
   -.126E+04 0.104E-10 -.133E+03   0.126E+04 0.171E-13 0.140E+03   0.950E-04 -.224E-18 -.686E+01   -.230E-02 0.211E-12 0.359E-03
   -.333E+03 0.235E-13 -.133E+03   0.333E+03 0.258E-13 0.140E+03   -.105E-03 0.177E-18 -.686E+01   0.319E-02 -.260E-13 -.217E-03
   -.466E+03 -.312E-11 -.133E+03   0.466E+03 0.185E-13 0.140E+03   -.962E-04 0.162E-19 -.686E+01   0.232E-02 0.111E-11 -.332E-03
   -.599E+03 0.246E-12 -.133E+03   0.599E+03 0.224E-13 0.140E+03   -.334E-04 0.273E-19 -.686E+01   0.165E-02 -.730E-12 -.470E-03
   -.732E+03 0.221E-10 -.133E+03   0.732E+03 0.193E-13 0.140E+03   0.161E-04 -.558E-19 -.686E+01   -.286E-03 0.342E-12 -.370E-03
   -.140E+04 0.139E-12 -.133E+03   0.140E+04 0.144E-13 0.140E+03   -.300E-04 0.229E-18 -.686E+01   0.307E-04 0.321E-13 0.389E-03
   0.998E+03 -.218E-12 -.133E+03   -.998E+03 0.160E-13 0.140E+03   -.227E-03 -.261E-19 -.686E+01   0.612E-02 -.308E-13 -.164E-03
   0.599E+03 -.105E-10 -.133E+03   -.599E+03 0.223E-13 0.140E+03   0.334E-04 -.116E-18 -.686E+01   -.165E-02 -.145E-13 -.470E-03
   0.153E+04 -.375E-13 -.133E+03   -.153E+04 0.247E-13 0.140E+03   0.269E-04 -.193E-18 -.686E+01   -.496E-03 0.830E-14 0.316E-03
   0.193E+04 0.332E-11 -.133E+03   -.193E+04 0.192E-13 0.140E+03   -.239E-02 0.134E-18 -.687E+01   -.143E-02 -.456E-13 0.212E-03
   -.204E+04 -.478E-10 -.137E+03   0.204E+04 0.118E-13 0.143E+03   0.442E-01 -.291E-19 -.672E+01   0.252E-02 -.329E-12 0.600E-03
   0.113E+04 -.548E-11 -.133E+03   -.113E+04 0.136E-13 0.140E+03   -.170E-03 0.190E-18 -.686E+01   0.532E-02 -.109E-11 0.889E-04
   0.126E+04 -.709E-13 -.133E+03   -.126E+04 0.236E-13 0.140E+03   -.950E-04 0.325E-18 -.686E+01   0.230E-02 0.684E-12 0.359E-03
   -.998E+03 0.130E-10 -.133E+03   0.998E+03 0.163E-13 0.140E+03   0.227E-03 -.976E-20 -.686E+01   -.612E-02 0.127E-11 -.164E-03
   0.166E+04 0.471E-11 -.133E+03   -.166E+04 0.184E-13 0.140E+03   -.855E-05 -.205E-18 -.686E+01   0.100E-03 -.298E-13 0.375E-03
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 -----------------------------------------------------------------------------------------------
   0.964E-09 -.560E-10 -.779E+03   0.455E-12 0.127E-12 0.134E-11   0.000E+00 0.190E-17 0.779E+03   -.272E-09 -.263E-12 0.707E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     20.00000      0.00000      0.06171        -0.005640      0.000000     -0.053701
     78.27014      2.37830      2.18482        -0.002120     -0.000000     -0.000559
     76.26082      0.00000      0.06171        -0.000570     -0.000000     -0.000503
     40.09315      0.00000      0.06171         0.000038     -0.000000     -0.000024
     64.20493      0.00000      0.06171        -0.000059      0.000000     -0.000010
     44.11178      0.00000      0.06171        -0.000013     -0.000000     -0.000147
     46.12110      2.37830      2.18482        -0.000029      0.000000     -0.000198
     48.13041      0.00000      0.06171        -0.000042     -0.000000     -0.000361
     50.13973      2.37830      2.18482        -0.000001     -0.000000     -0.000508
     38.08384      2.37830      2.18482         0.000059      0.000000     -0.000010
     74.25151      2.37830      2.18482        -0.000189      0.000000     -0.000479
     52.14904      0.00000      0.06171         0.000001     -0.000000     -0.000508
     54.15836      2.37830      2.18482         0.000042     -0.000000     -0.000361
     68.22356      0.00000      0.06171        -0.000107     -0.000000     -0.000587
     70.23288      2.37830      2.18482        -0.000071      0.000000     -0.000798
     56.16767      0.00000      0.06171         0.000029      0.000000     -0.000198
     58.17699      2.37830      2.18482         0.000013     -0.000000     -0.000147
     60.18630      0.00000      0.06171         0.000020      0.000000     -0.000075
     62.19562      2.37830      2.18482        -0.000038     -0.000000     -0.000024
     72.24219      0.00000      0.06171        -0.000102     -0.000000     -0.000680
     36.07452      0.00000      0.06171         0.000100      0.000000     -0.000243
     42.10247      2.37830      2.18482        -0.000020      0.000000     -0.000075
     28.03726      0.00000      0.06171         0.000189      0.000000     -0.000479
     22.00932      2.37830      2.18482         0.003297      0.000000      0.009443
     82.28877      2.37830      2.18482         0.005640      0.000000     -0.053701
     34.06521      2.37830      2.18482         0.000107     -0.000000     -0.000587
     32.05589      0.00000      0.06171         0.000071      0.000000     -0.000798
     66.21425      2.37830      2.18482        -0.000100      0.000000     -0.000243
     26.02795      2.37830      2.18482         0.000570     -0.000000     -0.000503
     30.04658      2.37830      2.18482         0.000102     -0.000000     -0.000680
     80.27945      0.00000      0.06171        -0.003297     -0.000000      0.009443
     24.01863      0.00000      0.06171         0.002120     -0.000000     -0.000559
     26.02795      2.37830      3.27724         0.000157     -0.000000      0.000463
     24.01863      0.00000      1.15413         0.000633     -0.000000      0.000385
     52.14904      0.00000      1.15413         0.000061     -0.000000      0.000343
     54.15836      2.37830      3.27724         0.000081     -0.000000      0.000406
     82.28877      2.37830      3.27724        -0.000487      0.000000      0.038905
     22.00932      2.37830      3.27724         0.001535     -0.000000     -0.000705
     56.16767      0.00000      1.15413         0.000078     -0.000000      0.000459
     58.17699      2.37830      3.27724         0.000062     -0.000000      0.000449
     70.23288      2.37830      3.27724        -0.000113     -0.000000      0.000295
     68.22356      0.00000      1.15413        -0.000155     -0.000000      0.000327
     20.00000      0.00000      1.15413         0.000487      0.000000      0.038905
     80.27945      0.00000      1.15413        -0.001535     -0.000000     -0.000705
     50.13973      2.37830      3.27724        -0.000061     -0.000000      0.000343
     78.27014      2.37830      3.27724        -0.000633     -0.000000      0.000385
     34.06521      2.37830      3.27724         0.000155     -0.000000      0.000327
     76.26082      0.00000      1.15413        -0.000157     -0.000000      0.000463
     32.05589      0.00000      1.15413         0.000113     -0.000000      0.000295
     36.07452      0.00000      1.15413         0.000180      0.000000      0.000455
     38.08384      2.37830      3.27724         0.000117     -0.000000      0.000549
     64.20493      0.00000      1.15413        -0.000117     -0.000000      0.000549
     60.18630      0.00000      1.15413         0.000011     -0.000000      0.000445
     40.09315      0.00000      1.15413        -0.000002     -0.000000      0.000514
     42.10247      2.37830      3.27724        -0.000011     -0.000000      0.000445
     30.04658      2.37830      3.27724        -0.000003     -0.000000      0.000380
     66.21425      2.37830      3.27724        -0.000180      0.000000      0.000455
     28.03726      0.00000      1.15413         0.000034     -0.000000      0.000477
     44.11178      0.00000      1.15413        -0.000062     -0.000000      0.000449
     46.12110      2.37830      3.27724        -0.000078     -0.000000      0.000459
     74.25151      2.37830      3.27724        -0.000034     -0.000000      0.000477
     72.24219      0.00000      1.15413         0.000003     -0.000000      0.000380
     48.13041      0.00000      1.15413        -0.000081     -0.000000      0.000406
     62.19562      2.37830      3.27724         0.000002     -0.000000      0.000514
     72.24219      0.00000      3.14801        -0.000107      0.000000      0.000395
     70.23288      2.37830      1.02490         0.000087      0.000000      0.000639
     74.25151      2.37830      1.02490        -0.000189     -0.000000     -0.000009
     76.26082      0.00000      3.14801        -0.000480     -0.000000      0.000170
     78.27014      2.37830      1.02490        -0.002064      0.000000     -0.000025
     68.22356      0.00000      3.14801         0.000269     -0.000000      0.000286
     66.21425      2.37830      1.02490         0.000364      0.000000     -0.000261
     50.13973      2.37830      1.02490         0.000107      0.000000      0.000204
     62.19562      2.37830      1.02490        -0.000020      0.000000     -0.000606
     20.00000      0.00000      3.14801        -0.015044     -0.000000      0.013669
     22.00932      2.37830      1.02490         0.003807     -0.000000     -0.007200
     24.01863      0.00000      3.14801         0.002064      0.000000     -0.000025
     26.02795      2.37830      1.02490         0.000480     -0.000000      0.000170
     28.03726      0.00000      3.14801         0.000189     -0.000000     -0.000009
     30.04658      2.37830      1.02490         0.000107      0.000000      0.000395
     32.05589      0.00000      3.14801        -0.000087      0.000000      0.000639
     34.06521      2.37830      1.02490        -0.000269     -0.000000      0.000286
     36.07452      0.00000      3.14801        -0.000364      0.000000     -0.000261
     38.08384      2.37830      1.02490        -0.000271      0.000000     -0.000717
     40.09315      0.00000      3.14801         0.000020      0.000000     -0.000606
     42.10247      2.37830      1.02490         0.000131     -0.000000     -0.000451
     44.11178      0.00000      3.14801         0.000213     -0.000000     -0.000409
     46.12110      2.37830      1.02490         0.000235      0.000000     -0.000306
     48.13041      0.00000      3.14801         0.000171     -0.000000     -0.000093
     80.27945      0.00000      3.14801        -0.003807     -0.000000     -0.007200
     52.14904      0.00000      3.14801        -0.000107      0.000000      0.000204
     54.15836      2.37830      1.02490        -0.000171     -0.000000     -0.000093
     56.16767      0.00000      3.14801        -0.000235      0.000000     -0.000306
     58.17699      2.37830      1.02490        -0.000213     -0.000000     -0.000409
     60.18630      0.00000      3.14801        -0.000131     -0.000000     -0.000451
     64.20493      0.00000      3.14801         0.000271      0.000000     -0.000717
     82.28877      2.37830      1.02490         0.015044     -0.000000      0.013669
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.006338


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -646.24862286 eV

  energy  without entropy=     -646.24862286  energy(sigma->0) =     -646.24862286
 


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


    POTLOK:  cpu time      0.7435: real time      0.7472


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


 writing wavefunctions
     LOOP+:  cpu time   1659.8531: real time   1673.5280
    4ORBIT:  cpu time      0.0000: real time      0.0000
 BZINTS: Fermi energy:   -5.892705;  320.000000 electrons
         Band energy:-0.336511E+04;  BLOECHL correction:    0.000000

 total amount of memory used by VASP MPI-rank0   512942. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     103312. kBytes
   fftplans  :      50003. kBytes
   grid      :      86704. kBytes
   one-center:         73. kBytes
   wavefun   :     242850. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1733.206
                            User time (sec):     1682.787
                          System time (sec):       50.419
                         Elapsed time (sec):     1749.288
  
                   Maximum memory used (kb):     1101860.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       226669
                          Major page faults:           93
                 Voluntary context switches:         2373
