 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.27  19:28:53
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


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

 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   147.1560 eV,   10.8157 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE C 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                                          
   RCORE  =    1.500    outmost cutoff radius                                                       
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  644.873                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.529    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.501    radius for radial grids                                                     
   RDEPT  =    1.300    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -273.3789   2.0000                                                             
     2  0  0.50       -13.7508   2.0000                                                             
     2  1  0.50        -5.2854   2.0000                                                             
     3  2  1.50        -5.4423   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -13.7508458     23  1.200                                                                 
     0     -8.2022199     23  1.200                                                                 
     1     -5.2854383     23  1.500                                                                 
     1     34.0145650     23  1.500                                                                 
     2     -5.4423304      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                                        
   LEXCH  = PE                                                                                      
   EATOM  =    12.4884 eV,    0.9179 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE H 15Jun2001                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    0.000    partial core radius                                                         
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                                          
   RCORE  =    1.100    outmost cutoff radius                                                       
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)                               
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                                          
   RCLOC  =    0.701    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  400.000                                                                                
   RMAX   =    1.123    core radius for proj-oper                                                   
   RAUG   =    1.200    factor for augmentation sphere                                              
   RDEP   =    1.112    radius for radial grids                                                     
   RDEPT  =    0.926    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    2 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50        -6.4927   1.0000                                                             
     2  1  0.50        -3.4015   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0     -6.4927494     23  1.100                                                                 
     0      6.8029130     23  1.100                                                                 
     1     -4.0817478     23  1.100                                                                 
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   VRHFIN =N: s2p3                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   264.5486 eV,   19.4438 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE N 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                                          
   RCORE  =    1.500    outmost cutoff radius                                                       
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  627.112                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.529    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.514    radius for radial grids                                                     
   RDEPT  =    1.338    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -384.7179   2.0000                                                             
     2  0  0.50       -18.5828   2.0000                                                             
     2  1  0.50        -7.0898   3.0000                                                             
     3  2  1.50        -6.8029   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -18.5828119     23  1.200                                                                 
     0    -13.5018863     23  1.200                                                                 
     1     -7.0897853     23  1.500                                                                 
     1      9.5240782     23  1.500                                                                 
     2     -6.8029130      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     You have a (more or less) 'large supercell' and for larger cells it     |
|     might be more efficient to use real-space projection operators.         |
|     Therefore, try LREAL= Auto in the INCAR file.                           |
|     Mind: For very accurate calculation, you might also keep the            |
|     reciprocal projection scheme (i.e. LREAL=.FALSE.).                      |
|                                                                             |
 -----------------------------------------------------------------------------

  PAW_PBE C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0010 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0002 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  3       EATOM= -264.5486
 kinetic energy error for atom=    0.0018 (will be added to EATOM!!)
 
 
 POSCAR:  C  H  N
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.000  0.176  0.015-  43 1.09  74 1.16
   2  0.500  0.782  0.515-  46 1.09  69 1.16
   3  0.000  0.761  0.015-  48 1.09  68 1.16
   4  0.000  0.385  0.015-  54 1.09  84 1.16
   5  0.000  0.636  0.015-  52 1.09  95 1.16
   6  0.000  0.427  0.015-  59 1.09  86 1.16
   7  0.500  0.448  0.515-  60 1.09  87 1.16
   8  0.000  0.469  0.015-  63 1.09  88 1.16
   9  0.500  0.490  0.515-  45 1.09  72 1.16
  10  0.500  0.364  0.515-  51 1.09  83 1.16
  11  0.500  0.740  0.515-  61 1.09  67 1.16
  12  0.000  0.510  0.015-  35 1.09  90 1.16
  13  0.500  0.531  0.515-  36 1.09  91 1.16
  14  0.000  0.678  0.015-  42 1.09  70 1.16
  15  0.500  0.699  0.515-  41 1.09  66 1.16
  16  0.000  0.552  0.015-  39 1.09  92 1.16
  17  0.500  0.573  0.515-  40 1.09  93 1.16
  18  0.000  0.594  0.015-  53 1.09  94 1.16
  19  0.500  0.615  0.515-  64 1.09  73 1.16
  20  0.000  0.720  0.015-  62 1.09  65 1.16
  21  0.000  0.343  0.015-  50 1.09  82 1.16
  22  0.500  0.406  0.515-  55 1.09  85 1.16
  23  0.000  0.260  0.015-  58 1.09  78 1.16
  24  0.500  0.197  0.515-  38 1.09  75 1.16
  25  0.500  0.824  0.515-  37 1.09  96 1.16
  26  0.500  0.322  0.515-  47 1.09  81 1.16
  27  0.000  0.301  0.015-  49 1.09  80 1.16
  28  0.500  0.657  0.515-  57 1.09  71 1.16
  29  0.500  0.239  0.515-  33 1.09  77 1.16
  30  0.500  0.280  0.515-  56 1.09  79 1.16
  31  0.000  0.803  0.015-  44 1.09  89 1.16
  32  0.000  0.218  0.015-  34 1.09  76 1.16
  33  0.500  0.239  0.772-  29 1.09
  34  0.000  0.218  0.272-  32 1.09
  35  0.000  0.510  0.272-  12 1.09
  36  0.500  0.531  0.772-  13 1.09
  37  0.500  0.824  0.772-  25 1.09
  38  0.500  0.197  0.772-  24 1.09
  39  0.000  0.552  0.272-  16 1.09
  40  0.500  0.573  0.772-  17 1.09
  41  0.500  0.699  0.772-  15 1.09
  42  0.000  0.678  0.272-  14 1.09
  43  0.000  0.176  0.272-   1 1.09
  44  0.000  0.803  0.272-  31 1.09
  45  0.500  0.490  0.772-   9 1.09
  46  0.500  0.782  0.772-   2 1.09
  47  0.500  0.322  0.772-  26 1.09
  48  0.000  0.761  0.272-   3 1.09
  49  0.000  0.301  0.272-  27 1.09
  50  0.000  0.343  0.272-  21 1.09
  51  0.500  0.364  0.772-  10 1.09
  52  0.000  0.636  0.272-   5 1.09
  53  0.000  0.594  0.272-  18 1.09
  54  0.000  0.385  0.272-   4 1.09
  55  0.500  0.406  0.772-  22 1.09
  56  0.500  0.280  0.772-  30 1.09
  57  0.500  0.657  0.772-  28 1.09
  58  0.000  0.260  0.272-  23 1.09
  59  0.000  0.427  0.272-   6 1.09
  60  0.500  0.448  0.772-   7 1.09
  61  0.500  0.740  0.772-  11 1.09
  62  0.000  0.720  0.272-  20 1.09
  63  0.000  0.469  0.272-   8 1.09
  64  0.500  0.615  0.772-  19 1.09
  65  0.000  0.720  0.741-  20 1.16
  66  0.500  0.699  0.241-  15 1.16
  67  0.500  0.740  0.241-  11 1.16
  68  0.000  0.761  0.741-   3 1.16
  69  0.500  0.782  0.241-   2 1.16
  70  0.000  0.678  0.741-  14 1.16
  71  0.500  0.657  0.241-  28 1.16
  72  0.500  0.490  0.241-   9 1.16
  73  0.500  0.615  0.241-  19 1.16
  74  0.000  0.176  0.741-   1 1.16
  75  0.500  0.197  0.241-  24 1.16
  76  0.000  0.218  0.741-  32 1.16
  77  0.500  0.239  0.241-  29 1.16
  78  0.000  0.260  0.741-  23 1.16
  79  0.500  0.280  0.241-  30 1.16
  80  0.000  0.301  0.741-  27 1.16
  81  0.500  0.322  0.241-  26 1.16
  82  0.000  0.343  0.741-  21 1.16
  83  0.500  0.364  0.241-  10 1.16
  84  0.000  0.385  0.741-   4 1.16
  85  0.500  0.406  0.241-  22 1.16
  86  0.000  0.427  0.741-   6 1.16
  87  0.500  0.448  0.241-   7 1.16
  88  0.000  0.469  0.741-   8 1.16
  89  0.000  0.803  0.741-  31 1.16
  90  0.000  0.510  0.741-  12 1.16
  91  0.500  0.531  0.241-  13 1.16
  92  0.000  0.552  0.741-  16 1.16
  93  0.500  0.573  0.241-  17 1.16
  94  0.000  0.594  0.741-  18 1.16
  95  0.000  0.636  0.741-   5 1.16
  96  0.500  0.824  0.241-  25 1.16
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     4.0186300621
 B/A-ratio  =     1.0566344663
 C/A-ratio  =    28.3000346938
  
  Lattice vectors:
  
 A1 = (  -4.0186300621,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,   4.2462230307)
 A3 = (   0.0000000000, 113.7273701785,   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 :    1940.6438

  direct lattice vectors                    reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000113.727370178  0.000000000     0.000000000  0.008792958  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
     4.018630062113.727370178  4.246223031     0.248841019  0.008792958  0.235503409

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.175859162  0.014532289
     0.500000000  0.782316214  0.514532289
     0.000000000  0.761403902  0.014532289
     0.000000000  0.384982283  0.014532289
     0.000000000  0.635930029  0.014532289
     0.000000000  0.426806908  0.014532289
     0.500000000  0.447719220  0.514532289
     0.000000000  0.468631532  0.014532289
     0.500000000  0.489543844  0.514532289
     0.500000000  0.364069971  0.514532289
     0.500000000  0.740491590  0.514532289
     0.000000000  0.510456156  0.014532289
     0.500000000  0.531368468  0.514532289
     0.000000000  0.677754653  0.014532289
     0.500000000  0.698666965  0.514532289
     0.000000000  0.552280780  0.014532289
     0.500000000  0.573193092  0.514532289
     0.000000000  0.594105405  0.014532289
     0.500000000  0.615017717  0.514532289
     0.000000000  0.719579277  0.014532289
     0.000000000  0.343157659  0.014532289
     0.500000000  0.405894595  0.514532289
     0.000000000  0.259508410  0.014532289
     0.500000000  0.196771474  0.514532289
     0.500000000  0.824140838  0.514532289
     0.500000000  0.322245347  0.514532289
     0.000000000  0.301333035  0.014532289
     0.500000000  0.656842341  0.514532289
     0.500000000  0.238596098  0.514532289
     0.500000000  0.280420723  0.514532289
     0.000000000  0.803228526  0.014532289
     0.000000000  0.217683786  0.014532289
     0.500000000  0.238596098  0.771801134
     0.000000000  0.217683786  0.271801134
     0.000000000  0.510456156  0.271801134
     0.500000000  0.531368468  0.771801134
     0.500000000  0.824140838  0.771801134
     0.500000000  0.196771474  0.771801134
     0.000000000  0.552280780  0.271801134
     0.500000000  0.573193092  0.771801134
     0.500000000  0.698666965  0.771801134
     0.000000000  0.677754653  0.271801134
     0.000000000  0.175859162  0.271801134
     0.000000000  0.803228526  0.271801134
     0.500000000  0.489543844  0.771801134
     0.500000000  0.782316214  0.771801134
     0.500000000  0.322245347  0.771801134
     0.000000000  0.761403902  0.271801134
     0.000000000  0.301333035  0.271801134
     0.000000000  0.343157659  0.271801134
     0.500000000  0.364069971  0.771801134
     0.000000000  0.635930029  0.271801134
     0.000000000  0.594105405  0.271801134
     0.000000000  0.384982283  0.271801134
     0.500000000  0.405894595  0.771801134
     0.500000000  0.280420723  0.771801134
     0.500000000  0.656842341  0.771801134
     0.000000000  0.259508410  0.271801134
     0.000000000  0.426806908  0.271801134
     0.500000000  0.447719220  0.771801134
     0.500000000  0.740491590  0.771801134
     0.000000000  0.719579277  0.271801134
     0.000000000  0.468631532  0.271801134
     0.500000000  0.615017717  0.771801134
     0.000000000  0.719579277  0.741366530
     0.500000000  0.698666965  0.241366530
     0.500000000  0.740491590  0.241366530
     0.000000000  0.761403902  0.741366530
     0.500000000  0.782316214  0.241366530
     0.000000000  0.677754653  0.741366530
     0.500000000  0.656842341  0.241366530
     0.500000000  0.489543844  0.241366530
     0.500000000  0.615017717  0.241366530
     0.000000000  0.175859162  0.741366530
     0.500000000  0.196771474  0.241366530
     0.000000000  0.217683786  0.741366530
     0.500000000  0.238596098  0.241366530
     0.000000000  0.259508410  0.741366530
     0.500000000  0.280420723  0.241366530
     0.000000000  0.301333035  0.741366530
     0.500000000  0.322245347  0.241366530
     0.000000000  0.343157659  0.741366530
     0.500000000  0.364069971  0.241366530
     0.000000000  0.384982283  0.741366530
     0.500000000  0.405894595  0.241366530
     0.000000000  0.426806908  0.741366530
     0.500000000  0.447719220  0.241366530
     0.000000000  0.468631532  0.741366530
     0.000000000  0.803228526  0.741366530
     0.000000000  0.510456156  0.741366530
     0.500000000  0.531368468  0.241366530
     0.000000000  0.552280780  0.741366530
     0.500000000  0.573193092  0.241366530
     0.000000000  0.594105405  0.741366530
     0.000000000  0.635930029  0.741366530
     0.500000000  0.824140838  0.241366530

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

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.049768204  0.000000000  0.000000000     0.200000000  0.000000000  0.000000000
     0.000000000  0.008792958  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.047100682     0.000000000  0.000000000  0.200000000

  Length of vectors
     0.049768204  0.008792958  0.047100682

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

 TETIRR: Found     61 inequivalent tetrahedra from      150
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.000000  0.200000      2.000000
  0.200000  0.000000  0.200000      4.000000
  0.400000  0.000000  0.200000      4.000000
  0.000000  0.000000  0.400000      2.000000
  0.200000  0.000000  0.400000      4.000000
  0.400000  0.000000  0.400000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.049768  0.000000  0.000000      2.000000
  0.099536  0.000000  0.000000      2.000000
  0.000000  0.000000  0.047101      2.000000
  0.049768  0.000000  0.047101      4.000000
  0.099536  0.000000  0.047101      4.000000
  0.000000  0.000000  0.094201      2.000000
  0.049768  0.000000  0.094201      4.000000
  0.099536  0.000000  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=  12129
   dimension x,y,z NGX =    40 NGY = 1120 NGZ =   42
   dimension x,y,z NGXF=    80 NGYF= 2240 NGZF=   84
   support grid    NGXF=    80 NGYF= 2240 NGZF=   84
   ions per type =              32  32  32
   NGX,Y,Z   is equivalent  to a cutoff of  16.55, 16.37, 16.44 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.10, 32.74, 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.   9.83278.19 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=  -0.369E-27a.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.               =      20.22       136.42
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.897724  1.696453 10.965051  0.805909
  Thomas-Fermi vector in A             =   2.020344
 
 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 :     1940.64
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000113.727370178  0.000000000     0.000000000  0.008792958  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
     4.018630062113.727370178  4.246223031     0.248841019  0.008792958  0.235503409


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     1940.64
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000113.727370178  0.000000000     0.000000000  0.008792958  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
   0.04976820  0.00000000  0.00000000       0.080
   0.09953641  0.00000000  0.00000000       0.080
   0.00000000  0.00000000  0.04710068       0.080
   0.04976820  0.00000000  0.04710068       0.160
   0.09953641  0.00000000  0.04710068       0.160
   0.00000000  0.00000000  0.09420136       0.080
   0.04976820  0.00000000  0.09420136       0.160
   0.09953641  0.00000000  0.09420136       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000  0.00000000       0.080
   0.40000000  0.00000000  0.00000000       0.080
   0.00000000  0.00000000  0.20000000       0.080
   0.20000000  0.00000000  0.20000000       0.160
   0.40000000  0.00000000  0.20000000       0.160
   0.00000000  0.00000000  0.40000000       0.080
   0.20000000  0.00000000  0.40000000       0.160
   0.40000000  0.00000000  0.40000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.17585916  0.01453229
   0.50000000  0.78231621  0.51453229
   0.00000000  0.76140390  0.01453229
   0.00000000  0.38498228  0.01453229
   0.00000000  0.63593003  0.01453229
   0.00000000  0.42680691  0.01453229
   0.50000000  0.44771922  0.51453229
   0.00000000  0.46863153  0.01453229
   0.50000000  0.48954384  0.51453229
   0.50000000  0.36406997  0.51453229
   0.50000000  0.74049159  0.51453229
   0.00000000  0.51045616  0.01453229
   0.50000000  0.53136847  0.51453229
   0.00000000  0.67775465  0.01453229
   0.50000000  0.69866697  0.51453229
   0.00000000  0.55228078  0.01453229
   0.50000000  0.57319309  0.51453229
   0.00000000  0.59410540  0.01453229
   0.50000000  0.61501772  0.51453229
   0.00000000  0.71957928  0.01453229
   0.00000000  0.34315766  0.01453229
   0.50000000  0.40589460  0.51453229
   0.00000000  0.25950841  0.01453229
   0.50000000  0.19677147  0.51453229
   0.50000000  0.82414084  0.51453229
   0.50000000  0.32224535  0.51453229
   0.00000000  0.30133303  0.01453229
   0.50000000  0.65684234  0.51453229
   0.50000000  0.23859610  0.51453229
   0.50000000  0.28042072  0.51453229
   0.00000000  0.80322853  0.01453229
   0.00000000  0.21768379  0.01453229
   0.50000000  0.23859610  0.77180113
   0.00000000  0.21768379  0.27180113
   0.00000000  0.51045616  0.27180113
   0.50000000  0.53136847  0.77180113
   0.50000000  0.82414084  0.77180113
   0.50000000  0.19677147  0.77180113
   0.00000000  0.55228078  0.27180113
   0.50000000  0.57319309  0.77180113
   0.50000000  0.69866697  0.77180113
   0.00000000  0.67775465  0.27180113
   0.00000000  0.17585916  0.27180113
   0.00000000  0.80322853  0.27180113
   0.50000000  0.48954384  0.77180113
   0.50000000  0.78231621  0.77180113
   0.50000000  0.32224535  0.77180113
   0.00000000  0.76140390  0.27180113
   0.00000000  0.30133303  0.27180113
   0.00000000  0.34315766  0.27180113
   0.50000000  0.36406997  0.77180113
   0.00000000  0.63593003  0.27180113
   0.00000000  0.59410540  0.27180113
   0.00000000  0.38498228  0.27180113
   0.50000000  0.40589460  0.77180113
   0.50000000  0.28042072  0.77180113
   0.50000000  0.65684234  0.77180113
   0.00000000  0.25950841  0.27180113
   0.00000000  0.42680691  0.27180113
   0.50000000  0.44771922  0.77180113
   0.50000000  0.74049159  0.77180113
   0.00000000  0.71957928  0.27180113
   0.00000000  0.46863153  0.27180113
   0.50000000  0.61501772  0.77180113
   0.00000000  0.71957928  0.74136653
   0.50000000  0.69866697  0.24136653
   0.50000000  0.74049159  0.24136653
   0.00000000  0.76140390  0.74136653
   0.50000000  0.78231621  0.24136653
   0.00000000  0.67775465  0.74136653
   0.50000000  0.65684234  0.24136653
   0.50000000  0.48954384  0.24136653
   0.50000000  0.61501772  0.24136653
   0.00000000  0.17585916  0.74136653
   0.50000000  0.19677147  0.24136653
   0.00000000  0.21768379  0.74136653
   0.50000000  0.23859610  0.24136653
   0.00000000  0.25950841  0.74136653
   0.50000000  0.28042072  0.24136653
   0.00000000  0.30133303  0.74136653
   0.50000000  0.32224535  0.24136653
   0.00000000  0.34315766  0.74136653
   0.50000000  0.36406997  0.24136653
   0.00000000  0.38498228  0.74136653
   0.50000000  0.40589460  0.24136653
   0.00000000  0.42680691  0.74136653
   0.50000000  0.44771922  0.24136653
   0.00000000  0.46863153  0.74136653
   0.00000000  0.80322853  0.74136653
   0.00000000  0.51045616  0.74136653
   0.50000000  0.53136847  0.24136653
   0.00000000  0.55228078  0.74136653
   0.50000000  0.57319309  0.24136653
   0.00000000  0.59410540  0.74136653
   0.00000000  0.63593003  0.74136653
   0.50000000  0.82414084  0.24136653
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000 20.00000000  0.06170734
   2.00931503 88.97076565  2.18481886
   0.00000000 86.59246339  0.06170734
   0.00000000 43.78302264  0.06170734
   0.00000000 72.32264980  0.06170734
   0.00000000 48.53962717  0.06170734
   2.00931503 50.91792943  2.18481886
   0.00000000 53.29623169  0.06170734
   2.00931503 55.67453396  2.18481886
   2.00931503 41.40472037  2.18481886
   2.00931503 84.21416112  2.18481886
   0.00000000 58.05283622  0.06170734
   2.00931503 60.43113848  2.18481886
   0.00000000 77.07925433  0.06170734
   2.00931503 79.45755660  2.18481886
   0.00000000 62.80944075  0.06170734
   2.00931503 65.18774301  2.18481886
   0.00000000 67.56604528  0.06170734
   2.00931503 69.94434754  2.18481886
   0.00000000 81.83585886  0.06170734
   0.00000000 39.02641811  0.06170734
   2.00931503 46.16132490  2.18481886
   0.00000000 29.51320906  0.06170734
   2.00931503 22.37830226  2.18481886
   2.00931503 93.72737018  2.18481886
   2.00931503 36.64811585  2.18481886
   0.00000000 34.26981358  0.06170734
   2.00931503 74.70095207  2.18481886
   2.00931503 27.13490679  2.18481886
   2.00931503 31.89151132  2.18481886
   0.00000000 91.34906791  0.06170734
   0.00000000 24.75660453  0.06170734
   2.00931503 27.13490679  3.27723975
   0.00000000 24.75660453  1.15412824
   0.00000000 58.05283622  1.15412824
   2.00931503 60.43113848  3.27723975
   2.00931503 93.72737018  3.27723975
   2.00931503 22.37830226  3.27723975
   0.00000000 62.80944075  1.15412824
   2.00931503 65.18774301  3.27723975
   2.00931503 79.45755660  3.27723975
   0.00000000 77.07925433  1.15412824
   0.00000000 20.00000000  1.15412824
   0.00000000 91.34906791  1.15412824
   2.00931503 55.67453396  3.27723975
   2.00931503 88.97076565  3.27723975
   2.00931503 36.64811585  3.27723975
   0.00000000 86.59246339  1.15412824
   0.00000000 34.26981358  1.15412824
   0.00000000 39.02641811  1.15412824
   2.00931503 41.40472037  3.27723975
   0.00000000 72.32264980  1.15412824
   0.00000000 67.56604528  1.15412824
   0.00000000 43.78302264  1.15412824
   2.00931503 46.16132490  3.27723975
   2.00931503 31.89151132  3.27723975
   2.00931503 74.70095207  3.27723975
   0.00000000 29.51320906  1.15412824
   0.00000000 48.53962717  1.15412824
   2.00931503 50.91792943  3.27723975
   2.00931503 84.21416112  3.27723975
   0.00000000 81.83585886  1.15412824
   0.00000000 53.29623169  1.15412824
   2.00931503 69.94434754  3.27723975
   0.00000000 81.83585886  3.14800763
   2.00931503 79.45755660  1.02489612
   2.00931503 84.21416112  1.02489612
   0.00000000 86.59246339  3.14800763
   2.00931503 88.97076565  1.02489612
   0.00000000 77.07925433  3.14800763
   2.00931503 74.70095207  1.02489612
   2.00931503 55.67453396  1.02489612
   2.00931503 69.94434754  1.02489612
   0.00000000 20.00000000  3.14800763
   2.00931503 22.37830226  1.02489612
   0.00000000 24.75660453  3.14800763
   2.00931503 27.13490679  1.02489612
   0.00000000 29.51320906  3.14800763
   2.00931503 31.89151132  1.02489612
   0.00000000 34.26981358  3.14800763
   2.00931503 36.64811585  1.02489612
   0.00000000 39.02641811  3.14800763
   2.00931503 41.40472037  1.02489612
   0.00000000 43.78302264  3.14800763
   2.00931503 46.16132490  1.02489612
   0.00000000 48.53962717  3.14800763
   2.00931503 50.91792943  1.02489612
   0.00000000 53.29623169  3.14800763
   0.00000000 91.34906791  3.14800763
   0.00000000 58.05283622  3.14800763
   2.00931503 60.43113848  1.02489612
   0.00000000 62.80944075  3.14800763
   2.00931503 65.18774301  1.02489612
   0.00000000 67.56604528  3.14800763
   0.00000000 72.32264980  3.14800763
   2.00931503 93.72737018  1.02489612
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  119091
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  119090
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  119210
 k-point   4 :   0.0000 0.0000 0.2000  plane waves:  119045
 k-point   5 :   0.2000 0.0000 0.2000  plane waves:  118984
 k-point   6 :   0.4000 0.0000 0.2000  plane waves:  119101
 k-point   7 :   0.0000 0.0000 0.4000  plane waves:  118758
 k-point   8 :   0.2000 0.0000 0.4000  plane waves:  118754
 k-point   9 :   0.4000 0.0000 0.4000  plane waves:  118974

 maximum and minimum number of plane-waves per node :     29862    29667

 maximum number of plane-waves:    119210
 maximum index in each direction: 
   IXMAX=    9   IYMAX=  278   IZMAX=   10
   IXMIN=  -10   IYMIN= -278   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   482577. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      97188. kBytes
   fftplans  :      46503. kBytes
   grid      :      80281. kBytes
   one-center:         73. kBytes
   wavefun   :     228532. kBytes
 
     INWAV:  cpu time     10.6446: real time     10.7779
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY =557   NGZ = 21
  (NGX  = 80   NGY  =***   NGZ  = 84)
  gives a total of 222243 points

 initial charge density was supplied:
 number of electron     320.0000005 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          842 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.142
 Maximum number of real-space cells 7x 1x 7
 Maximum number of reciprocal cells 1x21x 1

    FEWALD:  cpu time      0.0037: real time      0.0037


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




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


    POTLOK:  cpu time      0.7086: real time      0.7123
    SETDIJ:  cpu time      0.0129: real time      0.0132
     EDDAV:  cpu time    114.9786: real time    116.0899
 BZINTS: Fermi energy:   -5.708268;  320.000000 electrons
         Band energy:-0.330737E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0065: real time      0.0066
    CHARGE:  cpu time      3.4224: real time      3.4435
    MIXING:  cpu time      0.0279: real time      0.0280
    --------------------------------------------
      LOOP:  cpu time    119.1569: real time    120.2935

 eigenvalue-minimisations  :  4448
 total energy-change (2. order) :-0.6397891E+03  (-0.5466351E-05)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4790072 magnetization 

 Broyden mixing:
  rms(total) = 0.20187E-02    rms(broyden)= 0.20186E-02
  rms(prec ) = 0.20338E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.92498596
  Ewald energy   TEWEN  =    556812.64390283
  -Hartree energ DENC   =   -569028.85563748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.51555011
  PAW double counting   =     28904.72437375   -28971.45064512
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3307.37218010
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.78914820 eV

  energy without entropy =     -639.78914820  energy(sigma->0) =     -639.78914820


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




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


    POTLOK:  cpu time      0.7010: real time      0.7049
    SETDIJ:  cpu time      0.0073: real time      0.0073
     EDDAV:  cpu time    115.3664: real time    116.2677
 BZINTS: Fermi energy:   -5.708105;  320.000000 electrons
         Band energy:-0.330736E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0065: real time      0.0066
    CHARGE:  cpu time      3.3629: real time      3.3856
    MIXING:  cpu time      0.0275: real time      0.0276
    --------------------------------------------
      LOOP:  cpu time    119.4715: real time    120.3996

 eigenvalue-minimisations  :  4480
 total energy-change (2. order) : 0.1311517E-04  (-0.3381289E-05)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4789923 magnetization 

 Broyden mixing:
  rms(total) = 0.11390E-02    rms(broyden)= 0.11390E-02
  rms(prec ) = 0.11554E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4571
  1.4571

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.92498596
  Ewald energy   TEWEN  =    556812.64390283
  -Hartree energ DENC   =   -569028.86854907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.51609705
  PAW double counting   =     28904.61653148   -28971.34281412
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3307.35979106
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.78913508 eV

  energy without entropy =     -639.78913508  energy(sigma->0) =     -639.78913508


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




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


    POTLOK:  cpu time      0.6920: real time      0.6963
    SETDIJ:  cpu time      0.0071: real time      0.0071
     EDDAV:  cpu time    119.7904: real time    120.7463
 BZINTS: Fermi energy:   -5.707691;  320.000000 electrons
         Band energy:-0.330735E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0061: real time      0.0062
    CHARGE:  cpu time      3.3440: real time      3.3664
    MIXING:  cpu time      0.0269: real time      0.0270
    --------------------------------------------
      LOOP:  cpu time    123.8665: real time    124.8493

 eigenvalue-minimisations  :  4688
 total energy-change (2. order) : 0.3894529E-05  (-0.1700557E-05)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4789928 magnetization 

 Broyden mixing:
  rms(total) = 0.32016E-03    rms(broyden)= 0.32015E-03
  rms(prec ) = 0.35458E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3120
  1.3120  1.3120

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.92498596
  Ewald energy   TEWEN  =    556812.64390283
  -Hartree energ DENC   =   -569028.87840860
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.51630927
  PAW double counting   =     28904.52484027   -28971.25110539
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3307.35015737
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.78913119 eV

  energy without entropy =     -639.78913119  energy(sigma->0) =     -639.78913119


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




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


    POTLOK:  cpu time      0.6898: real time      0.6938
    SETDIJ:  cpu time      0.0070: real time      0.0070
     EDDAV:  cpu time    119.6793: real time    120.7716
 BZINTS: Fermi energy:   -5.707491;  320.000000 electrons
         Band energy:-0.330734E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0062: real time      0.0062
    CHARGE:  cpu time      3.3516: real time      3.3757
    MIXING:  cpu time      0.0273: real time      0.0274
    --------------------------------------------
      LOOP:  cpu time    123.7612: real time    124.8817

 eigenvalue-minimisations  :  4680
 total energy-change (2. order) :-0.2273002E-05  (-0.5997659E-06)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4789822 magnetization 

 Broyden mixing:
  rms(total) = 0.29069E-03    rms(broyden)= 0.29069E-03
  rms(prec ) = 0.32558E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0303
  1.2516  1.2516  0.5877

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.92498596
  Ewald energy   TEWEN  =    556812.64390283
  -Hartree energ DENC   =   -569028.88450532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.51626885
  PAW double counting   =     28904.49844432   -28971.22468734
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3307.34404461
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.78913346 eV

  energy without entropy =     -639.78913346  energy(sigma->0) =     -639.78913346


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




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


    POTLOK:  cpu time      0.6891: real time      0.6931
    SETDIJ:  cpu time      0.0073: real time      0.0073
     EDDAV:  cpu time     87.0200: real time     87.8042
 BZINTS: Fermi energy:   -5.707516;  320.000000 electrons
         Band energy:-0.330734E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0062: real time      0.0062
    --------------------------------------------
      LOOP:  cpu time     87.7225: real time     88.5107

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) :-0.7649433E-06  (-0.4457689E-07)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4789822 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.92498596
  Ewald energy   TEWEN  =    556812.64390283
  -Hartree energ DENC   =   -569028.88682194
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1141.51623740
  PAW double counting   =     28904.49677934   -28971.22301065
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3307.34170902
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -639.78913422 eV

  energy without entropy =     -639.78913422  energy(sigma->0) =     -639.78913422


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




 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 -57.6103       2 -57.6230       3 -57.6205       4 -57.6124       5 -57.6105
       6 -57.6173       7 -57.6185       8 -57.6196       9 -57.6210      10 -57.6105
      11 -57.6173      12 -57.6210      13 -57.6196      14 -57.6096      15 -57.6120
      16 -57.6185      17 -57.6173      18 -57.6149      19 -57.6124      20 -57.6145
      21 -57.6090      22 -57.6149      23 -57.6173      24 -57.6259      25 -57.6103
      26 -57.6096      27 -57.6120      28 -57.6090      29 -57.6205      30 -57.6145
      31 -57.6259      32 -57.6230      33 -41.2919      34 -41.2942      35 -41.2925
      36 -41.2909      37 -41.3419      38 -41.2958      39 -41.2898      40 -41.2888
      41 -41.2835      42 -41.2808      43 -41.3419      44 -41.2958      45 -41.2925
      46 -41.2942      47 -41.2808      48 -41.2919      49 -41.2835      50 -41.2801
      51 -41.2818      52 -41.2818      53 -41.2862      54 -41.2836      55 -41.2862
      56 -41.2858      57 -41.2801      58 -41.2886      59 -41.2888      60 -41.2898
      61 -41.2886      62 -41.2858      63 -41.2909      64 -41.2836      65 -71.2048
      66 -71.2023      67 -71.2076      68 -71.2108      69 -71.2133      70 -71.2000
      71 -71.1994      72 -71.2112      73 -71.2028      74 -71.2296      75 -71.2160
      76 -71.2133      77 -71.2108      78 -71.2076      79 -71.2048      80 -71.2023
      81 -71.2000      82 -71.1994      83 -71.2008      84 -71.2028      85 -71.2052
      86 -71.2076      87 -71.2088      88 -71.2099      89 -71.2160      90 -71.2112
      91 -71.2099      92 -71.2088      93 -71.2076      94 -71.2052      95 -71.2008
      96 -71.2296
 
 
 
 E-fermi :  -5.7075     XC(G=0):  -5.0287     alpha+bet : -3.5406

 Fermi energy:        -5.7075160250

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.5229      2.00000
      2     -20.5190      2.00000
      3     -20.5184      2.00000
      4     -20.5137      2.00000
      5     -20.5071      2.00000
      6     -20.5009      2.00000
      7     -20.4937      2.00000
      8     -20.4850      2.00000
      9     -20.4756      2.00000
     10     -20.4653      2.00000
     11     -20.4545      2.00000
     12     -20.4430      2.00000
     13     -20.4310      2.00000
     14     -20.4188      2.00000
     15     -20.4064      2.00000
     16     -20.3939      2.00000
     17     -20.3814      2.00000
     18     -20.3691      2.00000
     19     -20.3572      2.00000
     20     -20.3455      2.00000
     21     -20.3344      2.00000
     22     -20.3239      2.00000
     23     -20.3139      2.00000
     24     -20.3049      2.00000
     25     -20.2965      2.00000
     26     -20.2892      2.00000
     27     -20.2825      2.00000
     28     -20.2769      2.00000
     29     -20.2717      2.00000
     30     -20.2683      2.00000
     31     -20.2610      2.00000
     32     -20.2606      2.00000
     33     -11.5478      2.00000
     34     -11.5478      2.00000
     35     -11.5346      2.00000
     36     -11.5346      2.00000
     37     -11.5344      2.00000
     38     -11.5328      2.00000
     39     -11.5310      2.00000
     40     -11.5291      2.00000
     41     -11.5291      2.00000
     42     -11.5288      2.00000
     43     -11.5265      2.00000
     44     -11.5245      2.00000
     45     -11.5244      2.00000
     46     -11.5244      2.00000
     47     -11.5226      2.00000
     48     -11.5206      2.00000
     49     -11.5182      2.00000
     50     -11.5154      2.00000
     51     -11.5123      2.00000
     52     -11.5088      2.00000
     53     -11.5052      2.00000
     54     -11.5016      2.00000
     55     -11.4979      2.00000
     56     -11.4945      2.00000
     57     -11.4910      2.00000
     58     -11.4878      2.00000
     59     -11.4846      2.00000
     60     -11.4821      2.00000
     61     -11.4788      2.00000
     62     -11.4779      2.00000
     63     -11.4717      2.00000
     64     -11.4716      2.00000
     65      -7.6664      2.00000
     66      -7.6663      2.00000
     67      -7.6592      2.00000
     68      -7.6590      2.00000
     69      -7.6541      2.00000
     70      -7.6536      2.00000
     71      -7.6430      2.00000
     72      -7.6421      2.00000
     73      -7.6286      2.00000
     74      -7.6271      2.00000
     75      -7.6135      2.00000
     76      -7.6110      2.00000
     77      -7.5979      2.00000
     78      -7.5942      2.00000
     79      -7.5822      2.00000
     80      -7.5768      2.00000
     81      -7.5694      2.00000
     82      -7.5644      2.00000
     83      -7.5451      2.00000
     84      -7.5235      2.00000
     85      -7.5010      2.00000
     86      -7.4780      2.00000
     87      -7.4548      2.00000
     88      -7.4324      2.00000
     89      -7.4109      2.00000
     90      -7.3908      2.00000
     91      -7.3723      2.00000
     92      -7.3561      2.00000
     93      -7.3424      2.00000
     94      -7.3312      2.00000
     95      -7.3191      2.00000
     96      -7.3157      2.00000
     97      -7.0082      2.00000
     98      -6.9902      2.00000
     99      -6.9677      2.00000
    100      -6.9337      2.00000
    101      -6.8926      2.00000
    102      -6.8469      2.00000
    103      -6.7974      2.00000
    104      -6.7445      2.00000
    105      -6.6896      2.00000
    106      -6.6329      2.00000
    107      -6.5852      2.00000
    108      -6.5779      2.00000
    109      -6.5753      2.00000
    110      -6.5725      2.00000
    111      -6.5609      2.00000
    112      -6.5452      2.00000
    113      -6.5271      2.00000
    114      -6.5171      2.00000
    115      -6.5063      2.00000
    116      -6.4823      2.00000
    117      -6.4587      2.00000
    118      -6.4559      2.00000
    119      -6.4269      2.00000
    120      -6.4006      2.00000
    121      -6.3960      2.00000
    122      -6.3632      2.00000
    123      -6.3431      2.00000
    124      -6.3286      2.00000
    125      -6.2929      2.00000
    126      -6.2865      2.00000
    127      -6.2562      2.00000
    128      -6.2312      2.00000
    129      -6.2188      2.00000
    130      -6.1811      2.00000
    131      -6.1775      2.00000
    132      -6.1435      2.00000
    133      -6.1255      2.00000
    134      -6.1063      2.00000
    135      -6.0757      2.00000
    136      -6.0698      2.00000
    137      -6.0344      2.00000
    138      -6.0282      2.00000
    139      -6.0004      2.00000
    140      -5.9834      2.00000
    141      -5.9680      2.00000
    142      -5.9412      2.00000
    143      -5.9379      2.00000
    144      -5.9099      2.00000
    145      -5.9025      2.00000
    146      -5.8847      2.00000
    147      -5.8669      2.00000
    148      -5.8621      2.00000
    149      -5.8428      2.00000
    150      -5.8350      2.00000
    151      -5.8268      2.00000
    152      -5.8139      2.00000
    153      -5.8066      2.00000
    154      -5.8008      2.00000
    155      -5.7969      2.00000
    156      -5.7825      2.00000
    157      -5.7625      2.00000
    158      -5.7466      2.00000
    159      -5.7314      2.00000
    160      -5.7264      2.00000
    161       1.5788      0.00000
    162       1.5876      0.00000
    163       1.5959      0.00000
    164       1.6127      0.00000
    165       1.6349      0.00000
    166       1.6613      0.00000
    167       1.6926      0.00000
    168       1.7293      0.00000
    169       1.7708      0.00000
    170       1.8174      0.00000
    171       1.8686      0.00000
    172       1.9247      0.00000
    173       1.9852      0.00000
    174       2.0497      0.00000
    175       2.0804      0.00000
    176       2.0888      0.00000
    177       2.0960      0.00000
    178       2.1103      0.00000
    179       2.1179      0.00000
    180       2.1295      0.00000
    181       2.1518      0.00000
    182       2.1777      0.00000
    183       2.1892      0.00000
    184       2.2076      0.00000
    185       2.2407      0.00000
    186       2.2627      0.00000
    187       2.2771      0.00000
    188       2.3162      0.00000
    189       2.3370      0.00000
    190       2.3581      0.00000
    191       2.4023      0.00000
    192       2.4094      0.00000
    193       2.4485      0.00000
    194       2.4746      0.00000
    195       2.4963      0.00000
    196       2.5277      0.00000
    197       2.5454      0.00000
    198       2.5759      0.00000
    199       2.5953      0.00000
    200       2.6342      0.00000
    201       2.6455      0.00000
    202       2.6593      0.00000
    203       2.6957      0.00000
    204       2.7043      0.00000
    205       2.7454      0.00000
    206       2.7785      0.00000
    207       2.7939      0.00000
    208       2.8410      0.00000
    209       2.8638      0.00000
    210       2.8868      0.00000
    211       2.9304      0.00000
    212       2.9589      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.4897      2.00000
      2     -20.4864      2.00000
      3     -20.4860      2.00000
      4     -20.4818      2.00000
      5     -20.4761      2.00000
      6     -20.4710      2.00000
      7     -20.4653      2.00000
      8     -20.4580      2.00000
      9     -20.4503      2.00000
     10     -20.4418      2.00000
     11     -20.4329      2.00000
     12     -20.4235      2.00000
     13     -20.4137      2.00000
     14     -20.4037      2.00000
     15     -20.3935      2.00000
     16     -20.3834      2.00000
     17     -20.3733      2.00000
     18     -20.3633      2.00000
     19     -20.3536      2.00000
     20     -20.3443      2.00000
     21     -20.3354      2.00000
     22     -20.3270      2.00000
     23     -20.3190      2.00000
     24     -20.3119      2.00000
     25     -20.3053      2.00000
     26     -20.2996      2.00000
     27     -20.2943      2.00000
     28     -20.2899      2.00000
     29     -20.2855      2.00000
     30     -20.2830      2.00000
     31     -20.2761      2.00000
     32     -20.2759      2.00000
     33     -11.5275      2.00000
     34     -11.5275      2.00000
     35     -11.5172      2.00000
     36     -11.5148      2.00000
     37     -11.5148      2.00000
     38     -11.5136      2.00000
     39     -11.5106      2.00000
     40     -11.5083      2.00000
     41     -11.5079      2.00000
     42     -11.5069      2.00000
     43     -11.5046      2.00000
     44     -11.5026      2.00000
     45     -11.5006      2.00000
     46     -11.4983      2.00000
     47     -11.4958      2.00000
     48     -11.4931      2.00000
     49     -11.4904      2.00000
     50     -11.4877      2.00000
     51     -11.4851      2.00000
     52     -11.4824      2.00000
     53     -11.4799      2.00000
     54     -11.4777      2.00000
     55     -11.4754      2.00000
     56     -11.4736      2.00000
     57     -11.4715      2.00000
     58     -11.4699      2.00000
     59     -11.4679      2.00000
     60     -11.4674      2.00000
     61     -11.4642      2.00000
     62     -11.4641      2.00000
     63     -11.4593      2.00000
     64     -11.4593      2.00000
     65      -7.5932      2.00000
     66      -7.5930      2.00000
     67      -7.5891      2.00000
     68      -7.5888      2.00000
     69      -7.5876      2.00000
     70      -7.5868      2.00000
     71      -7.5835      2.00000
     72      -7.5823      2.00000
     73      -7.5781      2.00000
     74      -7.5780      2.00000
     75      -7.5747      2.00000
     76      -7.5744      2.00000
     77      -7.5717      2.00000
     78      -7.5688      2.00000
     79      -7.5687      2.00000
     80      -7.5628      2.00000
     81      -7.5519      2.00000
     82      -7.5396      2.00000
     83      -7.5260      2.00000
     84      -7.5114      2.00000
     85      -7.4963      2.00000
     86      -7.4808      2.00000
     87      -7.4651      2.00000
     88      -7.4499      2.00000
     89      -7.4351      2.00000
     90      -7.4214      2.00000
     91      -7.4086      2.00000
     92      -7.3974      2.00000
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     95      -7.3701      2.00000
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     98      -6.9772      2.00000
     99      -6.9657      2.00000
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    106      -6.9080      2.00000
    107      -6.8941      2.00000
    108      -6.8789      2.00000
    109      -6.8489      2.00000
    110      -6.8154      2.00000
    111      -6.7795      2.00000
    112      -6.7416      2.00000
    113      -6.7021      2.00000
    114      -6.6612      2.00000
    115      -6.6195      2.00000
    116      -6.6013      2.00000
    117      -6.5740      2.00000
    118      -6.5690      2.00000
    119      -6.5270      2.00000
    120      -6.5246      2.00000
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    122      -6.4730      2.00000
    123      -6.4235      2.00000
    124      -6.4200      2.00000
    125      -6.3689      2.00000
    126      -6.3661      2.00000
    127      -6.3140      2.00000
    128      -6.3121      2.00000
    129      -6.2595      2.00000
    130      -6.2586      2.00000
    131      -6.2063      2.00000
    132      -6.2059      2.00000
    133      -6.1557      2.00000
    134      -6.1538      2.00000
    135      -6.1072      2.00000
    136      -6.1037      2.00000
    137      -6.0620      2.00000
    138      -6.0560      2.00000
    139      -6.0212      2.00000
    140      -6.0111      2.00000
    141      -5.9841      2.00000
    142      -5.9740      2.00000
    143      -5.9565      2.00000
    144      -5.9257      2.00000
    145      -5.8936      2.00000
    146      -5.8651      2.00000
    147      -5.8408      2.00000
    148      -5.8368      2.00000
    149      -5.8175      2.00000
    150      -5.8174      2.00000
    151      -5.7978      2.00000
    152      -5.7956      2.00000
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    155      -5.7639      2.00000
    156      -5.7632      2.00000
    157      -5.7491      2.00000
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    159      -5.7443      2.00000
    160      -5.7442      2.00000
    161       1.5867      0.00000
    162       1.5867      0.00000
    163       1.5976      0.00000
    164       1.5981      0.00000
    165       1.6091      0.00000
    166       1.6100      0.00000
    167       1.6291      0.00000
    168       1.6308      0.00000
    169       1.6541      0.00000
    170       1.6577      0.00000
    171       1.6809      0.00000
    172       1.6887      0.00000
    173       1.7094      0.00000
    174       1.7152      0.00000
    175       1.7356      0.00000
    176       1.7715      0.00000
    177       1.8145      0.00000
    178       1.8621      0.00000
    179       1.9135      0.00000
    180       1.9651      0.00000
    181       1.9889      0.00000
    182       2.0077      0.00000
    183       2.0393      0.00000
    184       2.0540      0.00000
    185       2.1010      0.00000
    186       2.1102      0.00000
    187       2.1670      0.00000
    188       2.1721      0.00000
    189       2.2353      0.00000
    190       2.2375      0.00000
    191       2.3051      0.00000
    192       2.3053      0.00000
    193       2.3745      0.00000
    194       2.3756      0.00000
    195       2.4442      0.00000
    196       2.4460      0.00000
    197       2.5133      0.00000
    198       2.5156      0.00000
    199       2.5810      0.00000
    200       2.5831      0.00000
    201       2.6464      0.00000
    202       2.6469      0.00000
    203       2.7049      0.00000
    204       2.7088      0.00000
    205       2.7557      0.00000
    206       2.7672      0.00000
    207       2.7878      0.00000
    208       2.8237      0.00000
    209       2.8754      0.00000
    210       2.9240      0.00000
    211       2.9559      0.00000
    212       2.9874      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.4114      2.00000
      2     -20.4102      2.00000
      3     -20.4102      2.00000
      4     -20.4063      2.00000
      5     -20.4027      2.00000
      6     -20.4010      2.00000
      7     -20.3993      2.00000
      8     -20.3959      2.00000
      9     -20.3925      2.00000
     10     -20.3890      2.00000
     11     -20.3854      2.00000
     12     -20.3814      2.00000
     13     -20.3773      2.00000
     14     -20.3733      2.00000
     15     -20.3692      2.00000
     16     -20.3652      2.00000
     17     -20.3613      2.00000
     18     -20.3575      2.00000
     19     -20.3539      2.00000
     20     -20.3505      2.00000
     21     -20.3473      2.00000
     22     -20.3445      2.00000
     23     -20.3418      2.00000
     24     -20.3399      2.00000
     25     -20.3381      2.00000
     26     -20.3365      2.00000
     27     -20.3345      2.00000
     28     -20.3333      2.00000
     29     -20.3303      2.00000
     30     -20.3301      2.00000
     31     -20.3247      2.00000
     32     -20.3247      2.00000
     33     -11.4909      2.00000
     34     -11.4909      2.00000
     35     -11.4809      2.00000
     36     -11.4765      2.00000
     37     -11.4763      2.00000
     38     -11.4752      2.00000
     39     -11.4711      2.00000
     40     -11.4682      2.00000
     41     -11.4661      2.00000
     42     -11.4631      2.00000
     43     -11.4602      2.00000
     44     -11.4582      2.00000
     45     -11.4579      2.00000
     46     -11.4568      2.00000
     47     -11.4552      2.00000
     48     -11.4535      2.00000
     49     -11.4530      2.00000
     50     -11.4513      2.00000
     51     -11.4497      2.00000
     52     -11.4495      2.00000
     53     -11.4477      2.00000
     54     -11.4470      2.00000
     55     -11.4456      2.00000
     56     -11.4453      2.00000
     57     -11.4425      2.00000
     58     -11.4424      2.00000
     59     -11.4417      2.00000
     60     -11.4417      2.00000
     61     -11.4358      2.00000
     62     -11.4358      2.00000
     63     -11.4356      2.00000
     64     -11.4356      2.00000
     65      -7.5712      2.00000
     66      -7.5656      2.00000
     67      -7.5630      2.00000
     68      -7.5555      2.00000
     69      -7.5449      2.00000
     70      -7.5333      2.00000
     71      -7.5203      2.00000
     72      -7.5054      2.00000
     73      -7.4979      2.00000
     74      -7.4979      2.00000
     75      -7.4972      2.00000
     76      -7.4963      2.00000
     77      -7.4935      2.00000
     78      -7.4927      2.00000
     79      -7.4925      2.00000
     80      -7.4912      2.00000
     81      -7.4896      2.00000
     82      -7.4886      2.00000
     83      -7.4865      2.00000
     84      -7.4864      2.00000
     85      -7.4851      2.00000
     86      -7.4803      2.00000
     87      -7.4736      2.00000
     88      -7.4736      2.00000
     89      -7.4651      2.00000
     90      -7.4602      2.00000
     91      -7.4530      2.00000
     92      -7.4466      2.00000
     93      -7.4445      2.00000
     94      -7.4407      2.00000
     95      -7.4303      2.00000
     96      -7.4299      2.00000
     97      -7.2248      2.00000
     98      -7.2246      2.00000
     99      -7.2052      2.00000
    100      -7.2044      2.00000
    101      -7.1807      2.00000
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    103      -7.1456      2.00000
    104      -7.1423      2.00000
    105      -7.1041      2.00000
    106      -7.0990      2.00000
    107      -7.0580      2.00000
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    110      -6.9985      2.00000
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    112      -6.9421      2.00000
    113      -6.8946      2.00000
    114      -6.8825      2.00000
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    141      -5.9936      2.00000
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    143      -5.9470      2.00000
    144      -5.9427      2.00000
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    146      -5.9009      2.00000
    147      -5.8665      2.00000
    148      -5.8637      2.00000
    149      -5.8330      2.00000
    150      -5.8310      2.00000
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    160      -5.7399      2.00000
    161       1.3189      0.00000
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    164       1.3330      0.00000
    165       1.3491      0.00000
    166       1.3494      0.00000
    167       1.3763      0.00000
    168       1.3768      0.00000
    169       1.4116      0.00000
    170       1.4124      0.00000
    171       1.4533      0.00000
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    173       1.5014      0.00000
    174       1.5031      0.00000
    175       1.5560      0.00000
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    177       1.6157      0.00000
    178       1.6188      0.00000
    179       1.6803      0.00000
    180       1.6844      0.00000
    181       1.7480      0.00000
    182       1.7540      0.00000
    183       1.8172      0.00000
    184       1.8270      0.00000
    185       1.8855      0.00000
    186       1.8986      0.00000
    187       1.9395      0.00000
    188       1.9881      0.00000
    189       2.0522      0.00000
    190       2.1108      0.00000
    191       2.1539      0.00000
    192       2.1715      0.00000
    193       2.2154      0.00000
    194       2.2232      0.00000
    195       2.2749      0.00000
    196       2.3430      0.00000
    197       2.4145      0.00000
    198       2.4861      0.00000
    199       2.5563      0.00000
    200       2.6206      0.00000
    201       2.6605      0.00000
    202       2.6728      0.00000
    203       2.7171      0.00000
    204       2.7284      0.00000
    205       2.7823      0.00000
    206       2.7903      0.00000
    207       2.8468      0.00000
    208       2.8517      0.00000
    209       2.9080      0.00000
    210       2.9106      0.00000
    211       2.9644      0.00000
    212       2.9653      0.00000

 k-point     4 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -20.4812      2.00000
      2     -20.4778      2.00000
      3     -20.4775      2.00000
      4     -20.4732      2.00000
      5     -20.4674      2.00000
      6     -20.4623      2.00000
      7     -20.4565      2.00000
      8     -20.4491      2.00000
      9     -20.4413      2.00000
     10     -20.4327      2.00000
     11     -20.4237      2.00000
     12     -20.4142      2.00000
     13     -20.4043      2.00000
     14     -20.3942      2.00000
     15     -20.3840      2.00000
     16     -20.3737      2.00000
     17     -20.3636      2.00000
     18     -20.3536      2.00000
     19     -20.3438      2.00000
     20     -20.3345      2.00000
     21     -20.3256      2.00000
     22     -20.3172      2.00000
     23     -20.3092      2.00000
     24     -20.3021      2.00000
     25     -20.2955      2.00000
     26     -20.2898      2.00000
     27     -20.2845      2.00000
     28     -20.2802      2.00000
     29     -20.2758      2.00000
     30     -20.2733      2.00000
     31     -20.2665      2.00000
     32     -20.2662      2.00000
     33     -11.8025      2.00000
     34     -11.8025      2.00000
     35     -11.7876      2.00000
     36     -11.7876      2.00000
     37     -11.7874      2.00000
     38     -11.7873      2.00000
     39     -11.7845      2.00000
     40     -11.7845      2.00000
     41     -11.7829      2.00000
     42     -11.7827      2.00000
     43     -11.7800      2.00000
     44     -11.7799      2.00000
     45     -11.7791      2.00000
     46     -11.7791      2.00000
     47     -11.7770      2.00000
     48     -11.7766      2.00000
     49     -11.7764      2.00000
     50     -11.7745      2.00000
     51     -11.7735      2.00000
     52     -11.7734      2.00000
     53     -11.7718      2.00000
     54     -11.7694      2.00000
     55     -11.7682      2.00000
     56     -11.7681      2.00000
     57     -11.7666      2.00000
     58     -11.7639      2.00000
     59     -11.7612      2.00000
     60     -11.7591      2.00000
     61     -11.7559      2.00000
     62     -11.7552      2.00000
     63     -11.7491      2.00000
     64     -11.7491      2.00000
     65      -7.2389      2.00000
     66      -7.2388      2.00000
     67      -7.2316      2.00000
     68      -7.2315      2.00000
     69      -7.2261      2.00000
     70      -7.2261      2.00000
     71      -7.2144      2.00000
     72      -7.2144      2.00000
     73      -7.1989      2.00000
     74      -7.1988      2.00000
     75      -7.1816      2.00000
     76      -7.1815      2.00000
     77      -7.1624      2.00000
     78      -7.1621      2.00000
     79      -7.1417      2.00000
     80      -7.1405      2.00000
     81      -7.1217      2.00000
     82      -7.1173      2.00000
     83      -7.1013      2.00000
     84      -7.0990      2.00000
     85      -7.0863      2.00000
     86      -7.0687      2.00000
     87      -7.0486      2.00000
     88      -7.0286      2.00000
     89      -7.0089      2.00000
     90      -6.9903      2.00000
     91      -6.9729      2.00000
     92      -6.9575      2.00000
     93      -6.9443      2.00000
     94      -6.9335      2.00000
     95      -6.9217      2.00000
     96      -6.9185      2.00000
     97      -6.8696      2.00000
     98      -6.8460      2.00000
     99      -6.8172      2.00000
    100      -6.7792      2.00000
    101      -6.7368      2.00000
    102      -6.6920      2.00000
    103      -6.6454      2.00000
    104      -6.5973      2.00000
    105      -6.5485      2.00000
    106      -6.4992      2.00000
    107      -6.4849      2.00000
    108      -6.4783      2.00000
    109      -6.4740      2.00000
    110      -6.4641      2.00000
    111      -6.4504      2.00000
    112      -6.4501      2.00000
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    114      -6.4171      2.00000
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    126      -6.2149      2.00000
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    128      -6.1749      2.00000
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    131      -6.1309      2.00000
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    139      -5.9972      2.00000
    140      -5.9893      2.00000
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    144      -5.9339      2.00000
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    150      -5.8730      2.00000
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    160      -5.8214      2.00000
    161       1.4268      0.00000
    162       1.4268      0.00000
    163       1.4523      0.00000
    164       1.4526      0.00000
    165       1.4583      0.00000
    166       1.4605      0.00000
    167       1.4613      0.00000
    168       1.4688      0.00000
    169       1.4700      0.00000
    170       1.4714      0.00000
    171       1.4886      0.00000
    172       1.5125      0.00000
    173       1.5432      0.00000
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    175       1.6249      0.00000
    176       1.6758      0.00000
    177       1.7332      0.00000
    178       1.7966      0.00000
    179       1.8657      0.00000
    180       1.9299      0.00000
    181       1.9358      0.00000
    182       1.9391      0.00000
    183       1.9399      0.00000
    184       1.9478      0.00000
    185       1.9601      0.00000
    186       1.9741      0.00000
    187       1.9905      0.00000
    188       2.0101      0.00000
    189       2.0183      0.00000
    190       2.0322      0.00000
    191       2.0571      0.00000
    192       2.0842      0.00000
    193       2.1002      0.00000
    194       2.1141      0.00000
    195       2.1464      0.00000
    196       2.1809      0.00000
    197       2.1846      0.00000
    198       2.2173      0.00000
    199       2.2555      0.00000
    200       2.2700      0.00000
    201       2.2951      0.00000
    202       2.3358      0.00000
    203       2.3552      0.00000
    204       2.3771      0.00000
    205       2.4187      0.00000
    206       2.4384      0.00000
    207       2.4600      0.00000
    208       2.5007      0.00000
    209       2.5180      0.00000
    210       2.5407      0.00000
    211       2.5787      0.00000
    212       2.6082      0.00000

 k-point     5 :       0.2000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -20.4524      2.00000
      2     -20.4495      2.00000
      3     -20.4493      2.00000
      4     -20.4454      2.00000
      5     -20.4403      2.00000
      6     -20.4362      2.00000
      7     -20.4316      2.00000
      8     -20.4255      2.00000
      9     -20.4190      2.00000
     10     -20.4119      2.00000
     11     -20.4046      2.00000
     12     -20.3968      2.00000
     13     -20.3887      2.00000
     14     -20.3804      2.00000
     15     -20.3721      2.00000
     16     -20.3637      2.00000
     17     -20.3555      2.00000
     18     -20.3474      2.00000
     19     -20.3395      2.00000
     20     -20.3320      2.00000
     21     -20.3248      2.00000
     22     -20.3182      2.00000
     23     -20.3118      2.00000
     24     -20.3062      2.00000
     25     -20.3011      2.00000
     26     -20.2966      2.00000
     27     -20.2925      2.00000
     28     -20.2890      2.00000
     29     -20.2852      2.00000
     30     -20.2835      2.00000
     31     -20.2770      2.00000
     32     -20.2768      2.00000
     33     -11.7802      2.00000
     34     -11.7802      2.00000
     35     -11.7649      2.00000
     36     -11.7649      2.00000
     37     -11.7638      2.00000
     38     -11.7620      2.00000
     39     -11.7604      2.00000
     40     -11.7603      2.00000
     41     -11.7603      2.00000
     42     -11.7587      2.00000
     43     -11.7568      2.00000
     44     -11.7563      2.00000
     45     -11.7563      2.00000
     46     -11.7550      2.00000
     47     -11.7536      2.00000
     48     -11.7532      2.00000
     49     -11.7530      2.00000
     50     -11.7520      2.00000
     51     -11.7509      2.00000
     52     -11.7500      2.00000
     53     -11.7489      2.00000
     54     -11.7479      2.00000
     55     -11.7465      2.00000
     56     -11.7456      2.00000
     57     -11.7441      2.00000
     58     -11.7436      2.00000
     59     -11.7416      2.00000
     60     -11.7415      2.00000
     61     -11.7385      2.00000
     62     -11.7385      2.00000
     63     -11.7345      2.00000
     64     -11.7345      2.00000
     65      -7.1806      2.00000
     66      -7.1805      2.00000
     67      -7.1745      2.00000
     68      -7.1740      2.00000
     69      -7.1710      2.00000
     70      -7.1702      2.00000
     71      -7.1623      2.00000
     72      -7.1613      2.00000
     73      -7.1511      2.00000
     74      -7.1498      2.00000
     75      -7.1402      2.00000
     76      -7.1385      2.00000
     77      -7.1293      2.00000
     78      -7.1286      2.00000
     79      -7.1210      2.00000
     80      -7.1193      2.00000
     81      -7.1166      2.00000
     82      -7.1119      2.00000
     83      -7.1119      2.00000
     84      -7.1053      2.00000
     85      -7.0923      2.00000
     86      -7.0788      2.00000
     87      -7.0648      2.00000
     88      -7.0509      2.00000
     89      -7.0370      2.00000
     90      -7.0239      2.00000
     91      -7.0113      2.00000
     92      -7.0002      2.00000
     93      -6.9905      2.00000
     94      -6.9827      2.00000
     95      -6.9727      2.00000
     96      -6.9706      2.00000
     97      -6.8331      2.00000
     98      -6.8327      2.00000
     99      -6.8225      2.00000
    100      -6.8204      2.00000
    101      -6.8114      2.00000
    102      -6.8075      2.00000
    103      -6.7934      2.00000
    104      -6.7874      2.00000
    105      -6.7728      2.00000
    106      -6.7715      2.00000
    107      -6.7487      2.00000
    108      -6.7222      2.00000
    109      -6.6935      2.00000
    110      -6.6636      2.00000
    111      -6.6328      2.00000
    112      -6.6012      2.00000
    113      -6.5684      2.00000
    114      -6.5344      2.00000
    115      -6.4997      2.00000
    116      -6.4964      2.00000
    117      -6.4669      2.00000
    118      -6.4625      2.00000
    119      -6.4304      2.00000
    120      -6.4214      2.00000
    121      -6.3882      2.00000
    122      -6.3786      2.00000
    123      -6.3439      2.00000
    124      -6.3351      2.00000
    125      -6.2991      2.00000
    126      -6.2915      2.00000
    127      -6.2547      2.00000
    128      -6.2482      2.00000
    129      -6.2109      2.00000
    130      -6.2059      2.00000
    131      -6.1685      2.00000
    132      -6.1650      2.00000
    133      -6.1278      2.00000
    134      -6.1258      2.00000
    135      -6.0892      2.00000
    136      -6.0887      2.00000
    137      -6.0544      2.00000
    138      -6.0528      2.00000
    139      -6.0235      2.00000
    140      -6.0188      2.00000
    141      -5.9950      2.00000
    142      -5.9887      2.00000
    143      -5.9757      2.00000
    144      -5.9585      2.00000
    145      -5.9356      2.00000
    146      -5.9162      2.00000
    147      -5.9010      2.00000
    148      -5.8999      2.00000
    149      -5.8851      2.00000
    150      -5.8841      2.00000
    151      -5.8708      2.00000
    152      -5.8688      2.00000
    153      -5.8577      2.00000
    154      -5.8564      2.00000
    155      -5.8471      2.00000
    156      -5.8467      2.00000
    157      -5.8358      2.00000
    158      -5.8357      2.00000
    159      -5.8331      2.00000
    160      -5.8330      2.00000
    161       1.4307      0.00000
    162       1.4311      0.00000
    163       1.4371      0.00000
    164       1.4391      0.00000
    165       1.4428      0.00000
    166       1.4460      0.00000
    167       1.4567      0.00000
    168       1.4593      0.00000
    169       1.4747      0.00000
    170       1.4759      0.00000
    171       1.4936      0.00000
    172       1.4959      0.00000
    173       1.5127      0.00000
    174       1.5190      0.00000
    175       1.5340      0.00000
    176       1.5409      0.00000
    177       1.5521      0.00000
    178       1.5635      0.00000
    179       1.5987      0.00000
    180       1.6390      0.00000
    181       1.6804      0.00000
    182       1.6808      0.00000
    183       1.7047      0.00000
    184       1.7168      0.00000
    185       1.7423      0.00000
    186       1.7535      0.00000
    187       1.7908      0.00000
    188       1.7941      0.00000
    189       1.8391      0.00000
    190       1.8426      0.00000
    191       1.8887      0.00000
    192       1.8959      0.00000
    193       1.9424      0.00000
    194       1.9505      0.00000
    195       1.9989      0.00000
    196       2.0064      0.00000
    197       2.0569      0.00000
    198       2.0632      0.00000
    199       2.1148      0.00000
    200       2.1204      0.00000
    201       2.1716      0.00000
    202       2.1765      0.00000
    203       2.2259      0.00000
    204       2.2293      0.00000
    205       2.2763      0.00000
    206       2.2764      0.00000
    207       2.3047      0.00000
    208       2.3255      0.00000
    209       2.3716      0.00000
    210       2.4181      0.00000
    211       2.4633      0.00000
    212       2.5050      0.00000

 k-point     6 :       0.4000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -20.3857      2.00000
      2     -20.3850      2.00000
      3     -20.3850      2.00000
      4     -20.3810      2.00000
      5     -20.3776      2.00000
      6     -20.3763      2.00000
      7     -20.3751      2.00000
      8     -20.3721      2.00000
      9     -20.3692      2.00000
     10     -20.3664      2.00000
     11     -20.3634      2.00000
     12     -20.3601      2.00000
     13     -20.3567      2.00000
     14     -20.3533      2.00000
     15     -20.3500      2.00000
     16     -20.3467      2.00000
     17     -20.3435      2.00000
     18     -20.3404      2.00000
     19     -20.3375      2.00000
     20     -20.3348      2.00000
     21     -20.3321      2.00000
     22     -20.3299      2.00000
     23     -20.3278      2.00000
     24     -20.3265      2.00000
     25     -20.3253      2.00000
     26     -20.3242      2.00000
     27     -20.3223      2.00000
     28     -20.3216      2.00000
     29     -20.3185      2.00000
     30     -20.3184      2.00000
     31     -20.3134      2.00000
     32     -20.3134      2.00000
     33     -11.7464      2.00000
     34     -11.7464      2.00000
     35     -11.7362      2.00000
     36     -11.7327      2.00000
     37     -11.7327      2.00000
     38     -11.7308      2.00000
     39     -11.7271      2.00000
     40     -11.7259      2.00000
     41     -11.7257      2.00000
     42     -11.7247      2.00000
     43     -11.7230      2.00000
     44     -11.7218      2.00000
     45     -11.7207      2.00000
     46     -11.7195      2.00000
     47     -11.7175      2.00000
     48     -11.7172      2.00000
     49     -11.7152      2.00000
     50     -11.7149      2.00000
     51     -11.7127      2.00000
     52     -11.7124      2.00000
     53     -11.7100      2.00000
     54     -11.7097      2.00000
     55     -11.7077      2.00000
     56     -11.7076      2.00000
     57     -11.7045      2.00000
     58     -11.7044      2.00000
     59     -11.7036      2.00000
     60     -11.7035      2.00000
     61     -11.6975      2.00000
     62     -11.6975      2.00000
     63     -11.6974      2.00000
     64     -11.6973      2.00000
     65      -7.1525      2.00000
     66      -7.1478      2.00000
     67      -7.1463      2.00000
     68      -7.1405      2.00000
     69      -7.1363      2.00000
     70      -7.1362      2.00000
     71      -7.1323      2.00000
     72      -7.1315      2.00000
     73      -7.1307      2.00000
     74      -7.1296      2.00000
     75      -7.1279      2.00000
     76      -7.1237      2.00000
     77      -7.1228      2.00000
     78      -7.1219      2.00000
     79      -7.1152      2.00000
     80      -7.1139      2.00000
     81      -7.1136      2.00000
     82      -7.1092      2.00000
     83      -7.1067      2.00000
     84      -7.1024      2.00000
     85      -7.1018      2.00000
     86      -7.1005      2.00000
     87      -7.0979      2.00000
     88      -7.0962      2.00000
     89      -7.0895      2.00000
     90      -7.0894      2.00000
     91      -7.0878      2.00000
     92      -7.0854      2.00000
     93      -7.0753      2.00000
     94      -7.0734      2.00000
     95      -7.0329      2.00000
     96      -7.0309      2.00000
     97      -7.0022      2.00000
     98      -6.9966      2.00000
     99      -6.9837      2.00000
    100      -6.9788      2.00000
    101      -6.9556      2.00000
    102      -6.9529      2.00000
    103      -6.9293      2.00000
    104      -6.9180      2.00000
    105      -6.8988      2.00000
    106      -6.8817      2.00000
    107      -6.8625      2.00000
    108      -6.8451      2.00000
    109      -6.8200      2.00000
    110      -6.8069      2.00000
    111      -6.7730      2.00000
    112      -6.7662      2.00000
    113      -6.7231      2.00000
    114      -6.7227      2.00000
    115      -6.6762      2.00000
    116      -6.6710      2.00000
    117      -6.6272      2.00000
    118      -6.6174      2.00000
    119      -6.5757      2.00000
    120      -6.5635      2.00000
    121      -6.5232      2.00000
    122      -6.5085      2.00000
    123      -6.4652      2.00000
    124      -6.4576      2.00000
    125      -6.4127      2.00000
    126      -6.3979      2.00000
    127      -6.3591      2.00000
    128      -6.3456      2.00000
    129      -6.3069      2.00000
    130      -6.2949      2.00000
    131      -6.2571      2.00000
    132      -6.2519      2.00000
    133      -6.2150      2.00000
    134      -6.1771      2.00000
    135      -6.1386      2.00000
    136      -6.1373      2.00000
    137      -6.1013      2.00000
    138      -6.0978      2.00000
    139      -6.0640      2.00000
    140      -6.0586      2.00000
    141      -6.0277      2.00000
    142      -6.0227      2.00000
    143      -5.9947      2.00000
    144      -5.9906      2.00000
    145      -5.9650      2.00000
    146      -5.9618      2.00000
    147      -5.9392      2.00000
    148      -5.9367      2.00000
    149      -5.9167      2.00000
    150      -5.9149      2.00000
    151      -5.8981      2.00000
    152      -5.8968      2.00000
    153      -5.8829      2.00000
    154      -5.8822      2.00000
    155      -5.8711      2.00000
    156      -5.8708      2.00000
    157      -5.8590      2.00000
    158      -5.8588      2.00000
    159      -5.8558      2.00000
    160      -5.8557      2.00000
    161       1.1845      0.00000
    162       1.1846      0.00000
    163       1.1917      0.00000
    164       1.1924      0.00000
    165       1.1976      0.00000
    166       1.1988      0.00000
    167       1.2107      0.00000
    168       1.2122      0.00000
    169       1.2278      0.00000
    170       1.2302      0.00000
    171       1.2472      0.00000
    172       1.2510      0.00000
    173       1.2698      0.00000
    174       1.2749      0.00000
    175       1.2956      0.00000
    176       1.3022      0.00000
    177       1.3238      0.00000
    178       1.3315      0.00000
    179       1.3543      0.00000
    180       1.3616      0.00000
    181       1.3865      0.00000
    182       1.3901      0.00000
    183       1.4166      0.00000
    184       1.4202      0.00000
    185       1.4313      0.00000
    186       1.4583      0.00000
    187       1.4965      0.00000
    188       1.5354      0.00000
    189       1.5729      0.00000
    190       1.6075      0.00000
    191       1.6397      0.00000
    192       1.6579      0.00000
    193       1.8236      0.00000
    194       1.8429      0.00000
    195       1.8693      0.00000
    196       1.9084      0.00000
    197       1.9538      0.00000
    198       2.0034      0.00000
    199       2.0561      0.00000
    200       2.1105      0.00000
    201       2.1645      0.00000
    202       2.2143      0.00000
    203       2.2340      0.00000
    204       2.2474      0.00000
    205       2.2770      0.00000
    206       2.2816      0.00000
    207       2.3256      0.00000
    208       2.3267      0.00000
    209       2.3733      0.00000
    210       2.3764      0.00000
    211       2.4213      0.00000
    212       2.4238      0.00000

 k-point     7 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -20.3878      2.00000
      2     -20.3865      2.00000
      3     -20.3865      2.00000
      4     -20.3826      2.00000
      5     -20.3789      2.00000
      6     -20.3770      2.00000
      7     -20.3751      2.00000
      8     -20.3715      2.00000
      9     -20.3680      2.00000
     10     -20.3642      2.00000
     11     -20.3604      2.00000
     12     -20.3563      2.00000
     13     -20.3520      2.00000
     14     -20.3478      2.00000
     15     -20.3436      2.00000
     16     -20.3395      2.00000
     17     -20.3355      2.00000
     18     -20.3317      2.00000
     19     -20.3281      2.00000
     20     -20.3247      2.00000
     21     -20.3215      2.00000
     22     -20.3188      2.00000
     23     -20.3162      2.00000
     24     -20.3144      2.00000
     25     -20.3128      2.00000
     26     -20.3114      2.00000
     27     -20.3094      2.00000
     28     -20.3084      2.00000
     29     -20.3053      2.00000
     30     -20.3052      2.00000
     31     -20.2999      2.00000
     32     -20.2999      2.00000
     33     -12.1551      2.00000
     34     -12.1551      2.00000
     35     -12.1444      2.00000
     36     -12.1444      2.00000
     37     -12.1436      2.00000
     38     -12.1436      2.00000
     39     -12.1399      2.00000
     40     -12.1397      2.00000
     41     -12.1391      2.00000
     42     -12.1389      2.00000
     43     -12.1358      2.00000
     44     -12.1351      2.00000
     45     -12.1342      2.00000
     46     -12.1330      2.00000
     47     -12.1321      2.00000
     48     -12.1306      2.00000
     49     -12.1296      2.00000
     50     -12.1278      2.00000
     51     -12.1271      2.00000
     52     -12.1250      2.00000
     53     -12.1244      2.00000
     54     -12.1223      2.00000
     55     -12.1222      2.00000
     56     -12.1199      2.00000
     57     -12.1191      2.00000
     58     -12.1183      2.00000
     59     -12.1167      2.00000
     60     -12.1158      2.00000
     61     -12.1122      2.00000
     62     -12.1121      2.00000
     63     -12.1096      2.00000
     64     -12.1096      2.00000
     65      -6.6212      2.00000
     66      -6.6211      2.00000
     67      -6.6160      2.00000
     68      -6.6153      2.00000
     69      -6.6134      2.00000
     70      -6.6122      2.00000
     71      -6.6055      2.00000
     72      -6.6044      2.00000
     73      -6.5949      2.00000
     74      -6.5932      2.00000
     75      -6.5837      2.00000
     76      -6.5811      2.00000
     77      -6.5711      2.00000
     78      -6.5676      2.00000
     79      -6.5570      2.00000
     80      -6.5528      2.00000
     81      -6.5427      2.00000
     82      -6.5367      2.00000
     83      -6.5282      2.00000
     84      -6.5267      2.00000
     85      -6.5101      2.00000
     86      -6.4916      2.00000
     87      -6.4720      2.00000
     88      -6.4516      2.00000
     89      -6.4310      2.00000
     90      -6.4104      2.00000
     91      -6.3907      2.00000
     92      -6.3732      2.00000
     93      -6.3601      2.00000
     94      -6.3597      2.00000
     95      -6.3457      2.00000
     96      -6.3432      2.00000
     97      -6.3290      2.00000
     98      -6.3246      2.00000
     99      -6.3149      2.00000
    100      -6.3115      2.00000
    101      -6.2928      2.00000
    102      -6.2701      2.00000
    103      -6.2462      2.00000
    104      -6.2398      2.00000
    105      -6.2354      2.00000
    106      -6.2343      2.00000
    107      -6.2291      2.00000
    108      -6.2219      2.00000
    109      -6.2216      2.00000
    110      -6.2141      2.00000
    111      -6.2057      2.00000
    112      -6.1978      2.00000
    113      -6.1957      2.00000
    114      -6.1850      2.00000
    115      -6.1743      2.00000
    116      -6.1733      2.00000
    117      -6.1614      2.00000
    118      -6.1519      2.00000
    119      -6.1489      2.00000
    120      -6.1360      2.00000
    121      -6.1311      2.00000
    122      -6.1231      2.00000
    123      -6.1130      2.00000
    124      -6.1106      2.00000
    125      -6.1102      2.00000
    126      -6.1007      2.00000
    127      -6.0995      2.00000
    128      -6.0976      2.00000
    129      -6.0883      2.00000
    130      -6.0853      2.00000
    131      -6.0853      2.00000
    132      -6.0734      2.00000
    133      -6.0732      2.00000
    134      -6.0714      2.00000
    135      -6.0621      2.00000
    136      -6.0587      2.00000
    137      -6.0582      2.00000
    138      -6.0514      2.00000
    139      -6.0464      2.00000
    140      -6.0463      2.00000
    141      -6.0416      2.00000
    142      -6.0359      2.00000
    143      -6.0358      2.00000
    144      -6.0325      2.00000
    145      -6.0275      2.00000
    146      -6.0274      2.00000
    147      -6.0241      2.00000
    148      -6.0173      2.00000
    149      -6.0173      2.00000
    150      -6.0168      2.00000
    151      -6.0151      2.00000
    152      -6.0151      2.00000
    153      -6.0103      2.00000
    154      -6.0049      2.00000
    155      -6.0000      2.00000
    156      -5.9961      2.00000
    157      -5.9921      2.00000
    158      -5.9899      2.00000
    159      -5.9832      2.00000
    160      -5.9830      2.00000
    161       1.0520      0.00000
    162       1.0543      0.00000
    163       1.0587      0.00000
    164       1.0657      0.00000
    165       1.0748      0.00000
    166       1.0876      0.00000
    167       1.0977      0.00000
    168       1.1177      0.00000
    169       1.1286      0.00000
    170       1.1568      0.00000
    171       1.1654      0.00000
    172       1.2041      0.00000
    173       1.2076      0.00000
    174       1.2525      0.00000
    175       1.2599      0.00000
    176       1.2998      0.00000
    177       1.3219      0.00000
    178       1.3461      0.00000
    179       1.3891      0.00000
    180       1.3901      0.00000
    181       1.4268      0.00000
    182       1.4593      0.00000
    183       1.4630      0.00000
    184       1.4760      0.00000
    185       1.5389      0.00000
    186       1.6160      0.00000
    187       1.6925      0.00000
    188       1.7654      0.00000
    189       1.7947      0.00000
    190       1.7950      0.00000
    191       1.7959      0.00000
    192       1.7963      0.00000
    193       1.7989      0.00000
    194       1.7995      0.00000
    195       1.8031      0.00000
    196       1.8033      0.00000
    197       1.8072      0.00000
    198       1.8090      0.00000
    199       1.8098      0.00000
    200       1.8151      0.00000
    201       1.8156      0.00000
    202       1.8177      0.00000
    203       1.8282      0.00000
    204       1.8315      0.00000
    205       1.8409      0.00000
    206       1.8563      0.00000
    207       1.8732      0.00000
    208       1.8915      0.00000
    209       1.9003      0.00000
    210       1.9176      0.00000
    211       1.9477      0.00000
    212       1.9846      0.00000

 k-point     8 :       0.2000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -20.3709      2.00000
      2     -20.3701      2.00000
      3     -20.3701      2.00000
      4     -20.3661      2.00000
      5     -20.3626      2.00000
      6     -20.3612      2.00000
      7     -20.3600      2.00000
      8     -20.3569      2.00000
      9     -20.3539      2.00000
     10     -20.3509      2.00000
     11     -20.3478      2.00000
     12     -20.3444      2.00000
     13     -20.3408      2.00000
     14     -20.3374      2.00000
     15     -20.3340      2.00000
     16     -20.3307      2.00000
     17     -20.3274      2.00000
     18     -20.3243      2.00000
     19     -20.3214      2.00000
     20     -20.3187      2.00000
     21     -20.3161      2.00000
     22     -20.3139      2.00000
     23     -20.3118      2.00000
     24     -20.3106      2.00000
     25     -20.3095      2.00000
     26     -20.3085      2.00000
     27     -20.3067      2.00000
     28     -20.3061      2.00000
     29     -20.3029      2.00000
     30     -20.3029      2.00000
     31     -20.2980      2.00000
     32     -20.2980      2.00000
     33     -12.1298      2.00000
     34     -12.1298      2.00000
     35     -12.1146      2.00000
     36     -12.1146      2.00000
     37     -12.1127      2.00000
     38     -12.1127      2.00000
     39     -12.1124      2.00000
     40     -12.1124      2.00000
     41     -12.1097      2.00000
     42     -12.1097      2.00000
     43     -12.1096      2.00000
     44     -12.1095      2.00000
     45     -12.1077      2.00000
     46     -12.1077      2.00000
     47     -12.1068      2.00000
     48     -12.1068      2.00000
     49     -12.1062      2.00000
     50     -12.1060      2.00000
     51     -12.1043      2.00000
     52     -12.1043      2.00000
     53     -12.1039      2.00000
     54     -12.1039      2.00000
     55     -12.1024      2.00000
     56     -12.1024      2.00000
     57     -12.1011      2.00000
     58     -12.1011      2.00000
     59     -12.1003      2.00000
     60     -12.1003      2.00000
     61     -12.0973      2.00000
     62     -12.0973      2.00000
     63     -12.0967      2.00000
     64     -12.0967      2.00000
     65      -6.6099      2.00000
     66      -6.6098      2.00000
     67      -6.6040      2.00000
     68      -6.6035      2.00000
     69      -6.6005      2.00000
     70      -6.5996      2.00000
     71      -6.5915      2.00000
     72      -6.5905      2.00000
     73      -6.5795      2.00000
     74      -6.5780      2.00000
     75      -6.5666      2.00000
     76      -6.5644      2.00000
     77      -6.5521      2.00000
     78      -6.5492      2.00000
     79      -6.5360      2.00000
     80      -6.5323      2.00000
     81      -6.5194      2.00000
     82      -6.5148      2.00000
     83      -6.5027      2.00000
     84      -6.4970      2.00000
     85      -6.4872      2.00000
     86      -6.4796      2.00000
     87      -6.4722      2.00000
     88      -6.4666      2.00000
     89      -6.4624      2.00000
     90      -6.4595      2.00000
     91      -6.4563      2.00000
     92      -6.4542      2.00000
     93      -6.4480      2.00000
     94      -6.4450      2.00000
     95      -6.4398      2.00000
     96      -6.4320      2.00000
     97      -6.4301      2.00000
     98      -6.4215      2.00000
     99      -6.4178      2.00000
    100      -6.4096      2.00000
    101      -6.4069      2.00000
    102      -6.3965      2.00000
    103      -6.3951      2.00000
    104      -6.3921      2.00000
    105      -6.3819      2.00000
    106      -6.3667      2.00000
    107      -6.3505      2.00000
    108      -6.3341      2.00000
    109      -6.3193      2.00000
    110      -6.3083      2.00000
    111      -6.2988      2.00000
    112      -6.2856      2.00000
    113      -6.2684      2.00000
    114      -6.2495      2.00000
    115      -6.2301      2.00000
    116      -6.2128      2.00000
    117      -6.2107      2.00000
    118      -6.2007      2.00000
    119      -6.1918      2.00000
    120      -6.1891      2.00000
    121      -6.1739      2.00000
    122      -6.1730      2.00000
    123      -6.1574      2.00000
    124      -6.1553      2.00000
    125      -6.1428      2.00000
    126      -6.1383      2.00000
    127      -6.1313      2.00000
    128      -6.1243      2.00000
    129      -6.1234      2.00000
    130      -6.1224      2.00000
    131      -6.1211      2.00000
    132      -6.1172      2.00000
    133      -6.1170      2.00000
    134      -6.1144      2.00000
    135      -6.1144      2.00000
    136      -6.1079      2.00000
    137      -6.0968      2.00000
    138      -6.0903      2.00000
    139      -6.0854      2.00000
    140      -6.0781      2.00000
    141      -6.0700      2.00000
    142      -6.0659      2.00000
    143      -6.0658      2.00000
    144      -6.0635      2.00000
    145      -6.0619      2.00000
    146      -6.0618      2.00000
    147      -6.0588      2.00000
    148      -6.0579      2.00000
    149      -6.0570      2.00000
    150      -6.0547      2.00000
    151      -6.0546      2.00000
    152      -6.0525      2.00000
    153      -6.0475      2.00000
    154      -6.0472      2.00000
    155      -6.0469      2.00000
    156      -6.0465      2.00000
    157      -6.0465      2.00000
    158      -6.0430      2.00000
    159      -6.0353      2.00000
    160      -6.0345      2.00000
    161       1.1974      0.00000
    162       1.1974      0.00000
    163       1.2114      0.00000
    164       1.2118      0.00000
    165       1.2200      0.00000
    166       1.2224      0.00000
    167       1.2279      0.00000
    168       1.2338      0.00000
    169       1.2400      0.00000
    170       1.2494      0.00000
    171       1.2558      0.00000
    172       1.2676      0.00000
    173       1.2750      0.00000
    174       1.2852      0.00000
    175       1.2986      0.00000
    176       1.3022      0.00000
    177       1.3185      0.00000
    178       1.3244      0.00000
    179       1.3342      0.00000
    180       1.3431      0.00000
    181       1.3527      0.00000
    182       1.3532      0.00000
    183       1.3608      0.00000
    184       1.3614      0.00000
    185       1.3699      0.00000
    186       1.3829      0.00000
    187       1.4049      0.00000
    188       1.4330      0.00000
    189       1.4448      0.00000
    190       1.4468      0.00000
    191       1.4493      0.00000
    192       1.4505      0.00000
    193       1.4525      0.00000
    194       1.4550      0.00000
    195       1.4676      0.00000
    196       1.4684      0.00000
    197       1.4868      0.00000
    198       1.4906      0.00000
    199       1.5117      0.00000
    200       1.5143      0.00000
    201       1.5384      0.00000
    202       1.5404      0.00000
    203       1.5632      0.00000
    204       1.5689      0.00000
    205       1.5874      0.00000
    206       1.5899      0.00000
    207       1.6078      0.00000
    208       1.6333      0.00000
    209       1.6611      0.00000
    210       1.6899      0.00000
    211       1.7194      0.00000
    212       1.7535      0.00000

 k-point     9 :       0.4000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -20.3368      2.00000
      2     -20.3368      2.00000
      3     -20.3359      2.00000
      4     -20.3324      2.00000
      5     -20.3299      2.00000
      6     -20.3298      2.00000
      7     -20.3295      2.00000
      8     -20.3269      2.00000
      9     -20.3254      2.00000
     10     -20.3247      2.00000
     11     -20.3235      2.00000
     12     -20.3219      2.00000
     13     -20.3205      2.00000
     14     -20.3193      2.00000
     15     -20.3180      2.00000
     16     -20.3168      2.00000
     17     -20.3156      2.00000
     18     -20.3146      2.00000
     19     -20.3134      2.00000
     20     -20.3128      2.00000
     21     -20.3115      2.00000
     22     -20.3113      2.00000
     23     -20.3096      2.00000
     24     -20.3096      2.00000
     25     -20.3074      2.00000
     26     -20.3074      2.00000
     27     -20.3072      2.00000
     28     -20.3072      2.00000
     29     -20.3048      2.00000
     30     -20.3048      2.00000
     31     -20.3019      2.00000
     32     -20.3019      2.00000
     33     -12.0954      2.00000
     34     -12.0954      2.00000
     35     -12.0851      2.00000
     36     -12.0845      2.00000
     37     -12.0840      2.00000
     38     -12.0840      2.00000
     39     -12.0802      2.00000
     40     -12.0801      2.00000
     41     -12.0795      2.00000
     42     -12.0790      2.00000
     43     -12.0760      2.00000
     44     -12.0756      2.00000
     45     -12.0738      2.00000
     46     -12.0738      2.00000
     47     -12.0715      2.00000
     48     -12.0715      2.00000
     49     -12.0688      2.00000
     50     -12.0686      2.00000
     51     -12.0661      2.00000
     52     -12.0660      2.00000
     53     -12.0632      2.00000
     54     -12.0632      2.00000
     55     -12.0608      2.00000
     56     -12.0608      2.00000
     57     -12.0576      2.00000
     58     -12.0576      2.00000
     59     -12.0567      2.00000
     60     -12.0566      2.00000
     61     -12.0505      2.00000
     62     -12.0505      2.00000
     63     -12.0504      2.00000
     64     -12.0504      2.00000
     65      -6.6976      2.00000
     66      -6.6976      2.00000
     67      -6.6914      2.00000
     68      -6.6911      2.00000
     69      -6.6876      2.00000
     70      -6.6871      2.00000
     71      -6.6787      2.00000
     72      -6.6781      2.00000
     73      -6.6671      2.00000
     74      -6.6662      2.00000
     75      -6.6553      2.00000
     76      -6.6539      2.00000
     77      -6.6432      2.00000
     78      -6.6411      2.00000
     79      -6.6311      2.00000
     80      -6.6282      2.00000
     81      -6.6203      2.00000
     82      -6.6164      2.00000
     83      -6.6106      2.00000
     84      -6.6075      2.00000
     85      -6.6027      2.00000
     86      -6.6007      2.00000
     87      -6.5955      2.00000
     88      -6.5952      2.00000
     89      -6.5902      2.00000
     90      -6.5808      2.00000
     91      -6.5724      2.00000
     92      -6.5660      2.00000
     93      -6.5576      2.00000
     94      -6.5565      2.00000
     95      -6.5474      2.00000
     96      -6.5474      2.00000
     97      -6.3929      2.00000
     98      -6.3927      2.00000
     99      -6.3868      2.00000
    100      -6.3866      2.00000
    101      -6.3813      2.00000
    102      -6.3811      2.00000
    103      -6.3717      2.00000
    104      -6.3703      2.00000
    105      -6.3597      2.00000
    106      -6.3563      2.00000
    107      -6.3469      2.00000
    108      -6.3413      2.00000
    109      -6.3331      2.00000
    110      -6.3246      2.00000
    111      -6.3180      2.00000
    112      -6.3146      2.00000
    113      -6.3029      2.00000
    114      -6.2876      2.00000
    115      -6.2794      2.00000
    116      -6.2779      2.00000
    117      -6.2696      2.00000
    118      -6.2550      2.00000
    119      -6.2417      2.00000
    120      -6.2310      2.00000
    121      -6.2229      2.00000
    122      -6.2161      2.00000
    123      -6.2095      2.00000
    124      -6.2033      2.00000
    125      -6.1975      2.00000
    126      -6.1945      2.00000
    127      -6.1923      2.00000
    128      -6.1912      2.00000
    129      -6.1907      2.00000
    130      -6.1875      2.00000
    131      -6.1849      2.00000
    132      -6.1828      2.00000
    133      -6.1801      2.00000
    134      -6.1788      2.00000
    135      -6.1762      2.00000
    136      -6.1759      2.00000
    137      -6.1686      2.00000
    138      -6.1653      2.00000
    139      -6.1610      2.00000
    140      -6.1601      2.00000
    141      -6.1556      2.00000
    142      -6.1525      2.00000
    143      -6.1507      2.00000
    144      -6.1494      2.00000
    145      -6.1447      2.00000
    146      -6.1413      2.00000
    147      -6.1400      2.00000
    148      -6.1372      2.00000
    149      -6.1342      2.00000
    150      -6.1306      2.00000
    151      -6.1305      2.00000
    152      -6.1285      2.00000
    153      -6.1214      2.00000
    154      -6.1213      2.00000
    155      -6.1202      2.00000
    156      -6.1197      2.00000
    157      -6.1196      2.00000
    158      -6.1134      2.00000
    159      -6.1043      2.00000
    160      -6.1026      2.00000
    161       0.8548      0.00000
    162       0.8574      0.00000
    163       0.8656      0.00000
    164       0.8847      0.00000
    165       0.9044      0.00000
    166       0.9268      0.00000
    167       0.9399      0.00000
    168       0.9441      0.00000
    169       0.9495      0.00000
    170       0.9515      0.00000
    171       0.9614      0.00000
    172       0.9663      0.00000
    173       0.9812      0.00000
    174       0.9833      0.00000
    175       0.9998      0.00000
    176       1.0049      0.00000
    177       1.0234      0.00000
    178       1.0256      0.00000
    179       1.0467      0.00000
    180       1.0482      0.00000
    181       1.0686      0.00000
    182       1.0717      0.00000
    183       1.0900      0.00000
    184       1.0926      0.00000
    185       1.1096      0.00000
    186       1.1107      0.00000
    187       1.1260      0.00000
    188       1.1262      0.00000
    189       1.1417      0.00000
    190       1.1418      0.00000
    191       1.1473      0.00000
    192       1.1473      0.00000
    193       1.4332      0.00000
    194       1.4332      0.00000
    195       1.4424      0.00000
    196       1.4506      0.00000
    197       1.4563      0.00000
    198       1.4636      0.00000
    199       1.4745      0.00000
    200       1.4879      0.00000
    201       1.5034      0.00000
    202       1.5217      0.00000
    203       1.5424      0.00000
    204       1.5656      0.00000
    205       1.5889      0.00000
    206       1.5975      0.00000
    207       1.6068      0.00000
    208       1.6089      0.00000
    209       1.6253      0.00000
    210       1.6276      0.00000
    211       1.6459      0.00000
    212       1.6475      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
 10.189  13.549  -0.000  -0.005   0.000   0.000   0.018   0.000
 13.549  18.017  -0.000  -0.006   0.000   0.000   0.025   0.000
 -0.000  -0.000  -4.305   0.000   0.000   8.420  -0.000  -0.000
 -0.005  -0.006   0.000  -4.335  -0.000  -0.000   8.466   0.000
  0.000   0.000   0.000  -0.000  -4.305  -0.000   0.000   8.420
  0.000   0.000   8.420  -0.000  -0.000 -18.605   0.000   0.000
  0.018   0.025  -0.000   8.466   0.000   0.000 -18.671  -0.000
  0.000   0.000  -0.000   0.000   8.420   0.000  -0.000 -18.604
 total augmentation occupancy for first ion, spin component:           1
  8.588  -3.840  -0.003  -1.186   0.000  -0.000  -0.224   0.000
 -3.840   1.841   0.002   0.762   0.000   0.000   0.136   0.000
 -0.003   0.002   1.180  -0.001   0.000   0.073  -0.000   0.000
 -1.186   0.762  -0.001   2.362   0.000  -0.000   0.247   0.000
  0.000   0.000   0.000   0.000   1.183   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      3.3391: real time      3.3613
    FORLOC:  cpu time      0.3586: real time      0.3602
    FORNL :  cpu time     28.1386: real time     28.3494
    STRESS:  cpu time    126.1030: real time    127.1219
    FORCOR:  cpu time      0.9132: real time      0.9187
    FORHAR:  cpu time      0.5220: real time      0.5248
    MIXING:  cpu time      0.0275: real time      0.0277
    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)   -6.48280

 E6    (eV) :    -4.8535
 E8    (eV) :    -1.6293
 % E8        : 25.13
    FORVDW:  cpu time      0.9882: real time      0.9932

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   234.92499   234.92499   234.92499
  Ewald  558321.18213************568166.13745     0.00000     0.00000    -0.00000
  Hartree564387.51359************567256.47315     0.00000     0.00000    -0.00000
  E(xc)   -1253.94921 -1253.23428 -1206.26529    -0.00000    -0.00000    -0.00000
  Local  ************************************     0.00000     0.00000    -0.00000
  n-local  -446.04070  -446.14366  -617.42263     0.00000    -0.00000    -0.30908
  augment    19.11592    19.18349    17.07972    -0.00000     0.00000     0.00000
  Kinetic  5602.56246  5601.36968  4624.09887    -0.00000     0.00000    -0.25593
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.24988    -7.89086    -7.19947     0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06595     0.12398    -0.09599     0.00000     0.00000     0.00000
  in kB      -0.05445     0.10236    -0.07925     0.00000     0.00000     0.00000
  external pressure =       -0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     1940.64
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000113.727370178  0.000000000     0.000000000  0.008792958  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
     4.018630062113.727370178  4.246223031     0.248841019  0.008792958  0.235503409


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.301E-14 0.216E+04 -.137E+03   0.377E-14 -.216E+04 0.144E+03   -.653E-18 -.495E-01 -.671E+01   0.313E-13 0.409E-02 -.338E-03
   0.485E-13 -.189E+04 -.133E+03   -.182E-13 0.189E+04 0.140E+03   -.902E-18 0.240E-03 -.686E+01   -.395E-13 -.731E-02 0.371E-03
   -.538E-15 -.175E+04 -.133E+03   0.573E-14 0.175E+04 0.140E+03   -.122E-17 0.301E-03 -.686E+01   -.181E-14 -.913E-02 0.591E-04
   -.620E-15 0.772E+03 -.133E+03   0.870E-14 -.772E+03 0.140E+03   -.319E-18 0.274E-03 -.686E+01   -.345E-14 -.636E-02 0.202E-03
   0.182E-14 -.912E+03 -.133E+03   -.133E-15 0.912E+03 0.140E+03   -.671E-18 -.212E-03 -.686E+01   -.177E-13 0.578E-02 0.612E-05
   0.168E-14 0.491E+03 -.133E+03   0.648E-14 -.491E+03 0.140E+03   -.908E-18 0.176E-03 -.686E+01   0.306E-13 -.580E-02 -.158E-03
   0.371E-13 0.351E+03 -.133E+03   -.196E-13 -.351E+03 0.140E+03   0.666E-18 0.830E-04 -.686E+01   -.102E-13 -.266E-02 0.591E-04
   0.231E-14 0.210E+03 -.133E+03   0.386E-14 -.210E+03 0.140E+03   0.401E-18 0.962E-04 -.686E+01   0.867E-14 -.545E-02 0.816E-04
   0.447E-13 0.702E+02 -.133E+03   -.190E-13 -.702E+02 0.140E+03   0.322E-18 0.726E-04 -.686E+01   -.305E-13 -.290E-02 -.140E-03
   0.437E-13 0.912E+03 -.133E+03   -.175E-13 -.912E+03 0.140E+03   0.140E-18 0.212E-03 -.686E+01   -.410E-14 -.578E-02 0.612E-05
   0.449E-13 -.161E+04 -.133E+03   -.165E-13 0.161E+04 0.140E+03   -.399E-19 0.299E-03 -.686E+01   -.144E-13 -.107E-01 -.143E-04
   -.207E-14 -.702E+02 -.133E+03   0.369E-14 0.702E+02 0.140E+03   0.817E-18 -.726E-04 -.686E+01   -.503E-14 0.290E-02 -.140E-03
   0.447E-13 -.210E+03 -.133E+03   -.192E-13 0.210E+03 0.140E+03   -.238E-18 -.962E-04 -.686E+01   -.151E-13 0.545E-02 0.816E-04
   -.771E-15 -.119E+04 -.133E+03   0.639E-14 0.119E+04 0.140E+03   -.169E-17 0.197E-03 -.686E+01   0.264E-13 -.635E-02 0.516E-04
   0.375E-13 -.133E+04 -.133E+03   -.192E-13 0.133E+04 0.140E+03   0.141E-17 0.301E-03 -.686E+01   -.246E-13 -.820E-02 -.414E-03
   0.102E-14 -.351E+03 -.133E+03   0.342E-14 0.351E+03 0.140E+03   0.663E-18 -.830E-04 -.686E+01   -.714E-14 0.266E-02 0.591E-04
   0.462E-13 -.491E+03 -.133E+03   -.193E-13 0.491E+03 0.140E+03   0.126E-17 -.176E-03 -.686E+01   -.157E-13 0.580E-02 -.158E-03
   0.483E-16 -.631E+03 -.133E+03   0.349E-14 0.631E+03 0.140E+03   0.234E-18 -.280E-03 -.686E+01   -.237E-14 0.924E-02 0.120E-03
   0.476E-13 -.772E+03 -.133E+03   -.191E-13 0.772E+03 0.140E+03   0.443E-18 -.274E-03 -.686E+01   -.159E-13 0.636E-02 0.202E-03
   -.513E-16 -.147E+04 -.133E+03   0.477E-14 0.147E+04 0.140E+03   -.339E-18 0.308E-03 -.686E+01   -.437E-14 -.736E-02 -.216E-03
   -.414E-14 0.105E+04 -.133E+03   0.682E-14 -.105E+04 0.140E+03   0.785E-18 0.463E-04 -.686E+01   0.267E-14 -.252E-02 0.205E-03
   0.472E-13 0.631E+03 -.133E+03   -.220E-13 -.631E+03 0.140E+03   0.421E-18 0.280E-03 -.686E+01   -.886E-14 -.924E-02 0.120E-03
   -.504E-15 0.161E+04 -.133E+03   -.483E-15 -.161E+04 0.140E+03   0.776E-18 -.299E-03 -.686E+01   -.274E-14 0.107E-01 -.143E-04
   0.450E-13 0.203E+04 -.133E+03   -.154E-13 -.204E+04 0.140E+03   -.154E-17 -.933E-03 -.686E+01   -.248E-13 0.926E-02 0.202E-03
   0.442E-13 -.216E+04 -.137E+03   -.739E-14 0.216E+04 0.144E+03   0.452E-18 0.495E-01 -.671E+01   -.223E-13 -.409E-02 -.338E-03
   0.480E-13 0.119E+04 -.133E+03   -.192E-13 -.119E+04 0.140E+03   0.885E-18 -.197E-03 -.686E+01   -.184E-13 0.635E-02 0.516E-04
   0.229E-14 0.133E+04 -.133E+03   0.422E-14 -.133E+04 0.140E+03   -.103E-17 -.301E-03 -.686E+01   0.975E-14 0.820E-02 -.414E-03
   0.525E-13 -.105E+04 -.133E+03   -.183E-13 0.105E+04 0.140E+03   0.744E-18 -.463E-04 -.686E+01   -.387E-13 0.252E-02 0.205E-03
   0.391E-13 0.175E+04 -.133E+03   -.162E-13 -.175E+04 0.140E+03   0.135E-17 -.301E-03 -.686E+01   -.184E-13 0.913E-02 0.591E-04
   0.369E-13 0.147E+04 -.133E+03   -.184E-13 -.147E+04 0.140E+03   -.653E-19 -.308E-03 -.686E+01   -.199E-13 0.736E-02 -.216E-03
   0.976E-15 -.203E+04 -.133E+03   0.274E-14 0.204E+04 0.140E+03   0.105E-17 0.933E-03 -.686E+01   -.103E-13 -.926E-02 0.202E-03
   -.245E-14 0.189E+04 -.133E+03   0.743E-15 -.189E+04 0.140E+03   0.161E-17 -.240E-03 -.686E+01   0.147E-13 0.731E-02 0.371E-03
   0.696E-14 0.438E+03 -.325E+02   0.276E-14 -.438E+03 0.385E+02   0.277E-20 -.147E-03 -.603E+01   -.325E-14 0.225E-02 0.148E-04
   -.937E-15 0.474E+03 -.325E+02   0.985E-14 -.474E+03 0.385E+02   -.545E-20 -.983E-04 -.603E+01   0.254E-14 0.182E-02 0.776E-04
   0.708E-16 -.175E+02 -.325E+02   0.983E-14 0.175E+02 0.385E+02   0.173E-19 -.661E-04 -.603E+01   -.302E-14 0.697E-03 -.443E-05
   0.731E-14 -.526E+02 -.325E+02   0.426E-14 0.526E+02 0.385E+02   0.141E-19 -.127E-03 -.603E+01   -.359E-14 0.129E-02 0.350E-04
   0.562E-14 -.542E+03 -.331E+02   0.223E-14 0.542E+03 0.392E+02   0.106E-19 0.204E-01 -.602E+01   -.358E-14 -.946E-03 -.249E-04
   0.446E-14 0.509E+03 -.325E+02   0.392E-14 -.509E+03 0.385E+02   0.178E-20 0.416E-03 -.603E+01   -.442E-14 0.223E-02 0.501E-04
   -.232E-17 -.877E+02 -.325E+02   0.100E-13 0.877E+02 0.385E+02   0.924E-20 -.509E-04 -.603E+01   -.256E-14 0.650E-03 0.209E-04
   0.601E-14 -.123E+03 -.325E+02   0.431E-14 0.123E+03 0.385E+02   0.149E-19 -.915E-04 -.603E+01   -.382E-14 0.142E-02 -.270E-04
   0.460E-14 -.333E+03 -.325E+02   0.446E-14 0.333E+03 0.385E+02   -.962E-21 0.141E-03 -.603E+01   -.486E-14 -.205E-02 -.945E-04
   0.105E-15 -.298E+03 -.325E+02   0.957E-14 0.298E+03 0.385E+02   -.854E-20 0.105E-03 -.603E+01   0.124E-14 -.156E-02 -.113E-04
   -.443E-15 0.542E+03 -.331E+02   0.555E-14 -.542E+03 0.392E+02   0.541E-20 -.204E-01 -.602E+01   0.413E-14 0.946E-03 -.249E-04
   -.250E-15 -.509E+03 -.325E+02   0.960E-14 0.509E+03 0.385E+02   0.430E-20 -.416E-03 -.603E+01   -.160E-14 -.223E-02 0.501E-04
   0.732E-14 0.175E+02 -.325E+02   0.431E-14 -.175E+02 0.385E+02   -.159E-19 0.661E-04 -.603E+01   -.939E-14 -.697E-03 -.443E-05
   0.540E-14 -.474E+03 -.325E+02   0.465E-14 0.474E+03 0.385E+02   -.771E-20 0.983E-04 -.603E+01   -.597E-14 -.182E-02 0.776E-04
   0.778E-14 0.298E+03 -.325E+02   0.447E-14 -.298E+03 0.385E+02   -.130E-19 -.105E-03 -.603E+01   -.346E-14 0.156E-02 -.113E-04
   -.221E-16 -.438E+03 -.325E+02   0.102E-13 0.438E+03 0.385E+02   -.670E-20 0.147E-03 -.603E+01   0.180E-14 -.225E-02 0.148E-04
   0.548E-15 0.333E+03 -.325E+02   0.957E-14 -.333E+03 0.385E+02   -.347E-21 -.141E-03 -.603E+01   0.209E-14 0.205E-02 -.945E-04
   -.203E-15 0.263E+03 -.325E+02   0.704E-14 -.263E+03 0.385E+02   0.566E-20 0.700E-04 -.603E+01   0.187E-15 -.602E-03 0.121E-04
   0.656E-14 0.228E+03 -.325E+02   0.377E-14 -.228E+03 0.385E+02   -.761E-20 0.975E-04 -.603E+01   -.682E-15 -.145E-02 -.155E-04
   -.576E-15 -.228E+03 -.325E+02   0.110E-13 0.228E+03 0.385E+02   -.396E-20 -.975E-04 -.603E+01   -.689E-14 0.145E-02 -.155E-04
   -.106E-14 -.158E+03 -.325E+02   0.101E-13 0.158E+03 0.385E+02   0.318E-20 -.144E-03 -.603E+01   -.137E-14 0.226E-02 0.206E-04
   -.399E-15 0.193E+03 -.325E+02   0.101E-13 -.193E+03 0.385E+02   0.551E-20 0.839E-04 -.603E+01   -.111E-14 -.162E-02 0.293E-04
   0.739E-14 0.158E+03 -.325E+02   0.442E-14 -.158E+03 0.385E+02   -.101E-19 0.144E-03 -.603E+01   -.219E-14 -.226E-02 0.206E-04
   0.675E-14 0.368E+03 -.325E+02   0.640E-14 -.368E+03 0.385E+02   -.104E-19 -.130E-03 -.603E+01   -.377E-14 0.186E-02 -.468E-04
   0.837E-14 -.263E+03 -.325E+02   0.657E-14 0.263E+03 0.385E+02   -.760E-20 -.700E-04 -.603E+01   -.783E-14 0.602E-03 0.121E-04
   0.393E-16 0.403E+03 -.325E+02   0.114E-13 -.403E+03 0.385E+02   -.124E-19 -.206E-03 -.603E+01   0.119E-15 0.261E-02 -.476E-05
   -.332E-15 0.123E+03 -.325E+02   0.100E-13 -.123E+03 0.385E+02   -.248E-19 0.915E-04 -.603E+01   0.163E-14 -.142E-02 -.270E-04
   0.575E-14 0.877E+02 -.325E+02   0.434E-14 -.877E+02 0.385E+02   0.113E-19 0.509E-04 -.603E+01   -.239E-14 -.650E-03 0.209E-04
   0.582E-14 -.403E+03 -.325E+02   0.400E-14 0.403E+03 0.385E+02   -.237E-20 0.206E-03 -.603E+01   -.276E-14 -.261E-02 -.476E-05
   -.250E-15 -.368E+03 -.325E+02   0.698E-14 0.368E+03 0.385E+02   -.135E-19 0.130E-03 -.603E+01   -.974E-15 -.186E-02 -.468E-04
   -.392E-15 0.526E+02 -.325E+02   0.102E-13 -.526E+02 0.385E+02   -.178E-19 0.127E-03 -.603E+01   0.121E-14 -.129E-02 0.350E-04
   0.782E-14 -.193E+03 -.325E+02   0.308E-14 0.193E+03 0.385E+02   0.417E-20 -.839E-04 -.603E+01   -.350E-14 0.162E-02 0.293E-04
   -.444E-15 -.184E+04 0.141E+03   0.469E-14 0.184E+04 -.179E+03   -.518E-18 0.186E-02 0.372E+02   -.120E-14 -.909E-02 0.306E-03
   0.636E-13 -.167E+04 0.141E+03   -.119E-13 0.167E+04 -.179E+03   -.133E-17 0.209E-02 0.372E+02   -.381E-13 -.103E-01 0.619E-03
   0.606E-13 -.202E+04 0.141E+03   -.828E-14 0.202E+04 -.179E+03   -.148E-17 0.256E-02 0.372E+02   -.213E-13 -.135E-01 -.139E-04
   -.323E-14 -.219E+04 0.141E+03   0.747E-14 0.219E+04 -.179E+03   -.139E-17 0.224E-02 0.372E+02   -.100E-13 -.114E-01 -.134E-03
   0.723E-13 -.237E+04 0.141E+03   -.635E-14 0.237E+04 -.179E+03   0.179E-17 0.179E-02 0.372E+02   -.611E-13 -.906E-02 -.588E-03
   -.214E-14 -.149E+04 0.141E+03   0.623E-14 0.149E+04 -.179E+03   0.163E-17 0.161E-02 0.372E+02   0.418E-13 -.806E-02 -.110E-03
   0.770E-13 -.132E+04 0.141E+03   -.533E-14 0.132E+04 -.179E+03   -.185E-17 -.565E-03 0.372E+02   -.553E-13 0.327E-02 -.328E-03
   0.691E-13 0.877E+02 0.141E+03   -.623E-14 -.877E+02 -.179E+03   0.619E-18 0.698E-03 0.372E+02   -.316E-13 -.368E-02 0.149E-03
   0.771E-13 -.965E+03 0.141E+03   -.239E-14 0.965E+03 -.179E+03   -.948E-18 -.167E-02 0.372E+02   -.237E-13 0.786E-02 -.321E-03
   0.146E-15 0.270E+04 0.145E+03   0.267E-14 -.270E+04 -.183E+03   -.348E-18 0.111E+00 0.373E+02   0.489E-13 0.524E-02 0.459E-03
   0.663E-13 0.254E+04 0.141E+03   -.131E-13 -.254E+04 -.178E+03   0.225E-17 -.692E-02 0.372E+02   -.370E-13 0.118E-01 -.331E-03
   -.403E-14 0.237E+04 0.141E+03   0.934E-14 -.237E+04 -.179E+03   -.246E-17 -.179E-02 0.372E+02   0.506E-13 0.906E-02 -.588E-03
   0.629E-13 0.219E+04 0.141E+03   -.588E-14 -.219E+04 -.179E+03   -.150E-17 -.224E-02 0.372E+02   -.216E-13 0.114E-01 -.134E-03
   0.191E-14 0.202E+04 0.141E+03   0.805E-14 -.202E+04 -.179E+03   -.883E-18 -.256E-02 0.372E+02   0.667E-15 0.135E-01 -.139E-04
   0.593E-13 0.184E+04 0.141E+03   -.575E-14 -.184E+04 -.179E+03   -.492E-18 -.186E-02 0.372E+02   -.300E-13 0.909E-02 0.306E-03
   -.349E-16 0.167E+04 0.141E+03   0.535E-14 -.167E+04 -.179E+03   -.710E-18 -.209E-02 0.372E+02   0.155E-13 0.103E-01 0.619E-03
   0.788E-13 0.149E+04 0.141E+03   -.955E-14 -.149E+04 -.179E+03   0.235E-18 -.161E-02 0.372E+02   -.270E-13 0.806E-02 -.110E-03
   -.210E-14 0.132E+04 0.141E+03   0.433E-14 -.132E+04 -.179E+03   0.257E-17 0.565E-03 0.372E+02   0.554E-15 -.327E-02 -.328E-03
   0.710E-13 0.114E+04 0.141E+03   -.676E-14 -.114E+04 -.179E+03   0.218E-17 0.146E-02 0.372E+02   -.101E-13 -.724E-02 -.304E-04
   -.533E-14 0.965E+03 0.141E+03   0.764E-14 -.965E+03 -.179E+03   0.816E-19 0.167E-02 0.372E+02   -.630E-14 -.786E-02 -.321E-03
   0.696E-13 0.789E+03 0.141E+03   -.706E-14 -.789E+03 -.179E+03   0.239E-18 0.231E-02 0.372E+02   -.142E-13 -.117E-01 -.197E-03
   -.126E-14 0.614E+03 0.141E+03   0.931E-14 -.614E+03 -.179E+03   0.142E-17 0.143E-02 0.372E+02   0.307E-13 -.728E-02 0.222E-03
   0.596E-13 0.439E+03 0.141E+03   -.427E-14 -.438E+03 -.179E+03   -.171E-17 0.624E-03 0.372E+02   -.158E-13 -.325E-02 -.128E-03
   0.561E-15 0.263E+03 0.141E+03   0.331E-14 -.263E+03 -.179E+03   0.102E-17 0.125E-02 0.372E+02   0.196E-13 -.698E-02 -.189E-03
   0.493E-15 -.254E+04 0.141E+03   0.860E-14 0.254E+04 -.178E+03   -.233E-17 0.692E-02 0.372E+02   -.187E-13 -.118E-01 -.331E-03
   -.250E-14 -.877E+02 0.141E+03   0.765E-14 0.877E+02 -.179E+03   0.118E-17 -.698E-03 0.372E+02   0.606E-14 0.368E-02 0.149E-03
   0.712E-13 -.263E+03 0.141E+03   -.704E-14 0.263E+03 -.179E+03   0.141E-17 -.125E-02 0.372E+02   -.227E-13 0.698E-02 -.189E-03
   -.167E-14 -.439E+03 0.141E+03   0.930E-14 0.438E+03 -.179E+03   -.933E-18 -.624E-03 0.372E+02   0.293E-13 0.325E-02 -.128E-03
   0.632E-13 -.614E+03 0.141E+03   -.458E-14 0.614E+03 -.179E+03   0.181E-18 -.143E-02 0.372E+02   -.247E-13 0.728E-02 0.222E-03
   -.193E-14 -.789E+03 0.141E+03   0.465E-14 0.789E+03 -.179E+03   -.105E-17 -.231E-02 0.372E+02   -.524E-14 0.117E-01 -.197E-03
   0.202E-14 -.114E+04 0.141E+03   0.726E-14 0.114E+04 -.179E+03   -.267E-17 -.146E-02 0.372E+02   -.932E-14 0.724E-02 -.304E-04
   0.689E-13 -.270E+04 0.145E+03   -.437E-14 0.270E+04 -.183E+03   -.274E-18 -.111E+00 0.373E+02   -.419E-13 -.524E-02 0.459E-03
 -----------------------------------------------------------------------------------------------
   0.187E-11 0.425E-07 -.779E+03   -.430E-14 0.455E-12 0.244E-11   -.131E-17 0.139E-16 0.779E+03   -.604E-12 0.160E-09 -.101E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     20.00000      0.06171        -0.000000     -0.005302     -0.060827
      2.00932     88.97077      2.18482        -0.000000     -0.001319     -0.000690
      0.00000     86.59246      0.06171         0.000000     -0.000529     -0.000531
      0.00000     43.78302      0.06171         0.000000     -0.000161     -0.000432
      0.00000     72.32265      0.06171         0.000000      0.000119     -0.000349
      0.00000     48.53963      0.06171        -0.000000     -0.000123     -0.000379
      2.00932     50.91793      2.18482        -0.000000     -0.000100     -0.000385
      0.00000     53.29623      0.06171        -0.000000     -0.000092     -0.000410
      2.00932     55.67453      2.18482         0.000000     -0.000049     -0.000441
      2.00932     41.40472      2.18482        -0.000000     -0.000119     -0.000349
      2.00932     84.21416      2.18482        -0.000000     -0.000353     -0.000301
      0.00000     58.05284      0.06171         0.000000      0.000049     -0.000441
      2.00932     60.43114      2.18482        -0.000000      0.000092     -0.000410
      0.00000     77.07925      0.06171        -0.000000     -0.000114     -0.000201
      2.00932     79.45756      2.18482        -0.000000     -0.000212     -0.000038
      0.00000     62.80944      0.06171        -0.000000      0.000100     -0.000385
      2.00932     65.18774      2.18482        -0.000000      0.000123     -0.000379
      0.00000     67.56605      0.06171         0.000000      0.000159     -0.000431
      2.00932     69.94435      2.18482         0.000000      0.000161     -0.000432
      0.00000     81.83586      0.06171         0.000000     -0.000263     -0.000118
      0.00000     39.02642      0.06171        -0.000000     -0.000013     -0.000292
      2.00932     46.16132      2.18482         0.000000     -0.000159     -0.000431
      0.00000     29.51321      0.06171        -0.000000      0.000353     -0.000301
      2.00932     22.37830      2.18482        -0.000000      0.006549      0.001490
      2.00932     93.72737      2.18482        -0.000000      0.005302     -0.060827
      2.00932     36.64812      2.18482        -0.000000      0.000114     -0.000201
      0.00000     34.26981      0.06171        -0.000000      0.000212     -0.000038
      2.00932     74.70095      2.18482         0.000000      0.000013     -0.000292
      2.00932     27.13491      2.18482         0.000000      0.000529     -0.000531
      2.00932     31.89151      2.18482         0.000000      0.000263     -0.000118
      0.00000     91.34907      0.06171         0.000000     -0.006549      0.001490
      0.00000     24.75660      0.06171         0.000000      0.001319     -0.000690
      2.00932     27.13491      3.27724        -0.000000      0.000439      0.000398
      0.00000     24.75660      1.15413         0.000000      0.000685      0.000416
      0.00000     58.05284      1.15413        -0.000000      0.000077      0.000361
      2.00932     60.43114      3.27724         0.000000      0.000127      0.000466
      2.00932     93.72737      3.27724         0.000000     -0.000630      0.040637
      2.00932     22.37830      3.27724        -0.000000      0.001837      0.000451
      0.00000     62.80944      1.15413         0.000000      0.000097      0.000456
      2.00932     65.18774      3.27724        -0.000000      0.000209      0.000372
      2.00932     79.45756      3.27724        -0.000000     -0.000320      0.000461
      0.00000     77.07925      1.15413         0.000000     -0.000228      0.000575
      0.00000     20.00000      1.15413         0.000000      0.000630      0.040637
      0.00000     91.34907      1.15413         0.000000     -0.001837      0.000451
      2.00932     55.67453      3.27724         0.000000     -0.000077      0.000361
      2.00932     88.97077      3.27724         0.000000     -0.000685      0.000416
      2.00932     36.64812      3.27724         0.000000      0.000228      0.000575
      0.00000     86.59246      1.15413         0.000000     -0.000439      0.000398
      0.00000     34.26981      1.15413        -0.000000      0.000320      0.000461
      0.00000     39.02642      1.15413         0.000000     -0.000038      0.000593
      2.00932     41.40472      3.27724        -0.000000     -0.000217      0.000483
      0.00000     72.32265      1.15413        -0.000000      0.000217      0.000483
      0.00000     67.56605      1.15413        -0.000000      0.000329      0.000452
      0.00000     43.78302      1.15413         0.000000     -0.000283      0.000495
      2.00932     46.16132      3.27724         0.000000     -0.000329      0.000452
      2.00932     31.89151      3.27724         0.000000      0.000311      0.000489
      2.00932     74.70095      3.27724         0.000000      0.000038      0.000593
      0.00000     29.51321      1.15413         0.000000      0.000385      0.000479
      0.00000     48.53963      1.15413        -0.000000     -0.000209      0.000372
      2.00932     50.91793      3.27724         0.000000     -0.000097      0.000456
      2.00932     84.21416      3.27724         0.000000     -0.000385      0.000479
      0.00000     81.83586      1.15413         0.000000     -0.000311      0.000489
      0.00000     53.29623      1.15413         0.000000     -0.000127      0.000466
      2.00932     69.94435      3.27724         0.000000      0.000283      0.000495
      0.00000     81.83586      3.14801         0.000000      0.000330     -0.000323
      2.00932     79.45756      1.02490         0.000000      0.000465     -0.000385
      2.00932     84.21416      1.02490         0.000000      0.000474     -0.000171
      0.00000     86.59246      3.14801        -0.000000      0.000219      0.000073
      2.00932     88.97077      1.02490         0.000000     -0.000568      0.000172
      0.00000     77.07925      3.14801        -0.000000      0.000423     -0.000397
      2.00932     74.70095      1.02490         0.000000     -0.000175     -0.000370
      2.00932     55.67453      1.02490        -0.000000      0.000180      0.000062
      2.00932     69.94435      1.02490         0.000000     -0.000403     -0.000094
      0.00000     20.00000      3.14801         0.000000     -0.017440      0.019154
      2.00932     22.37830      1.02490         0.000000      0.005534     -0.000717
      0.00000     24.75660      3.14801         0.000000      0.000568      0.000172
      2.00932     27.13491      1.02490        -0.000000     -0.000219      0.000073
      0.00000     29.51321      3.14801        -0.000000     -0.000474     -0.000171
      2.00932     31.89151      1.02490         0.000000     -0.000330     -0.000323
      0.00000     34.26981      3.14801        -0.000000     -0.000465     -0.000385
      2.00932     36.64812      1.02490         0.000000     -0.000423     -0.000397
      0.00000     39.02642      3.14801         0.000000      0.000175     -0.000370
      2.00932     41.40472      1.02490        -0.000000      0.000368     -0.000211
      0.00000     43.78302      3.14801         0.000000      0.000403     -0.000094
      2.00932     46.16132      1.02490         0.000000      0.000644      0.000002
      0.00000     48.53963      3.14801        -0.000000      0.000369      0.000053
      2.00932     50.91793      1.02490        -0.000000      0.000098     -0.000040
      0.00000     53.29623      3.14801        -0.000000      0.000337     -0.000053
      0.00000     91.34907      3.14801         0.000000     -0.005534     -0.000717
      0.00000     58.05284      3.14801        -0.000000     -0.000180      0.000062
      2.00932     60.43114      1.02490        -0.000000     -0.000337     -0.000053
      0.00000     62.80944      3.14801        -0.000000     -0.000098     -0.000040
      2.00932     65.18774      1.02490         0.000000     -0.000369      0.000053
      0.00000     67.56605      3.14801         0.000000     -0.000644      0.000002
      0.00000     72.32265      3.14801        -0.000000     -0.000368     -0.000211
      2.00932     93.72737      1.02490         0.000000      0.017440      0.019154
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.006386


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -646.27193679 eV

  energy  without entropy=     -646.27193679  energy(sigma->0) =     -646.27193679
 


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


    POTLOK:  cpu time      0.6970: real time      0.7017


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


 writing wavefunctions
     LOOP+:  cpu time    763.4441: real time    769.8619
    4ORBIT:  cpu time      0.0000: real time      0.0000
 BZINTS: Fermi energy:   -5.707516;  320.000000 electrons
         Band energy:-0.330734E+04;  BLOECHL correction:    0.000000

 total amount of memory used by VASP MPI-rank0   482577. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      97188. kBytes
   fftplans  :      46503. kBytes
   grid      :      80281. kBytes
   one-center:         73. kBytes
   wavefun   :     228532. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      829.015
                            User time (sec):      793.157
                          System time (sec):       35.858
                         Elapsed time (sec):      837.983
  
                   Maximum memory used (kb):     1050068.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       226160
                          Major page faults:          110
                 Voluntary context switches:         2438
