 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.23  14:50:50
 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
   LDIPOL = .TRUE.
   IDIPOL = 3
   DIPOL = 0.5 0.5 0.5
   IBRION = -1
   LWAVE = TRUE
   LCHARG = TRUE
   ENCUT = 900.000     	
   EDIFF = 1.0e-06
   SIGMA = 0.02
   PREC = Accurate
   ISMEAR = 0
   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  0.000  0.699-  43 1.09  68 1.16
   2  0.500  0.250  0.686-  46 1.09  69 1.16
   3  0.000  0.000  0.646-  48 1.09  70 1.16
   4  0.000  0.500  0.407-  54 1.09  80 1.16
   5  0.000  0.500  0.566-  52 1.09  92 1.16
   6  0.000  0.000  0.433-  59 1.09  82 1.16
   7  0.500  0.250  0.473-  60 1.09  87 1.16
   8  0.000  0.500  0.460-  63 1.09  84 1.16
   9  0.500  0.750  0.500-  45 1.09  72 1.16
  10  0.500  0.250  0.420-  51 1.09  83 1.16
  11  0.500  0.750  0.659-  61 1.09  67 1.16
  12  0.000  0.000  0.487-  35 1.09  86 1.16
  13  0.500  0.250  0.526-  36 1.09  91 1.16
  14  0.000  0.000  0.593-  42 1.09  94 1.16
  15  0.500  0.250  0.633-  41 1.09  66 1.16
  16  0.000  0.500  0.513-  39 1.09  88 1.16
  17  0.500  0.750  0.553-  40 1.09  93 1.16
  18  0.000  0.000  0.540-  53 1.09  90 1.16
  19  0.500  0.250  0.579-  64 1.09  73 1.16
  20  0.000  0.500  0.619-  62 1.09  95 1.16
  21  0.000  0.000  0.380-  50 1.09  78 1.16
  22  0.500  0.750  0.447-  55 1.09  85 1.16
  23  0.000  0.000  0.327-  58 1.09  74 1.16
  24  0.500  0.250  0.314-  38 1.09  75 1.16
  25  0.500  0.750  0.712-  37 1.09  96 1.16
  26  0.500  0.750  0.394-  47 1.09  81 1.16
  27  0.000  0.500  0.354-  49 1.09  76 1.16
  28  0.500  0.750  0.606-  57 1.09  71 1.16
  29  0.500  0.750  0.340-  33 1.09  77 1.16
  30  0.500  0.250  0.367-  56 1.09  79 1.16
  31  0.000  0.500  0.672-  44 1.09  65 1.16
  32  0.000  0.500  0.726-  34 1.09  89 1.16
  33  0.500  0.750  0.354-  29 1.09
  34  0.000  0.500  0.739-  32 1.09
  35  0.000  0.000  0.500-  12 1.09
  36  0.500  0.250  0.540-  13 1.09
  37  0.500  0.750  0.726-  25 1.09
  38  0.500  0.250  0.328-  24 1.09
  39  0.000  0.500  0.527-  16 1.09
  40  0.500  0.750  0.567-  17 1.09
  41  0.500  0.250  0.646-  15 1.09
  42  0.000  0.000  0.606-  14 1.09
  43  0.000  0.000  0.713-   1 1.09
  44  0.000  0.500  0.686-  31 1.09
  45  0.500  0.750  0.513-   9 1.09
  46  0.500  0.250  0.699-   2 1.09
  47  0.500  0.750  0.407-  26 1.09
  48  0.000  0.000  0.660-   3 1.09
  49  0.000  0.500  0.367-  27 1.09
  50  0.000  0.000  0.394-  21 1.09
  51  0.500  0.250  0.434-  10 1.09
  52  0.000  0.500  0.580-   5 1.09
  53  0.000  0.000  0.553-  18 1.09
  54  0.000  0.500  0.421-   4 1.09
  55  0.500  0.750  0.460-  22 1.09
  56  0.500  0.250  0.381-  30 1.09
  57  0.500  0.750  0.620-  28 1.09
  58  0.000  0.000  0.341-  23 1.09
  59  0.000  0.000  0.447-   6 1.09
  60  0.500  0.250  0.487-   7 1.09
  61  0.500  0.750  0.673-  11 1.09
  62  0.000  0.500  0.633-  20 1.09
  63  0.000  0.500  0.474-   8 1.09
  64  0.500  0.250  0.593-  19 1.09
  65  0.000  0.500  0.658-  31 1.16
  66  0.500  0.250  0.618-  15 1.16
  67  0.500  0.750  0.645-  11 1.16
  68  0.000  0.000  0.685-   1 1.16
  69  0.500  0.250  0.671-   2 1.16
  70  0.000  0.000  0.631-   3 1.16
  71  0.500  0.750  0.592-  28 1.16
  72  0.500  0.750  0.485-   9 1.16
  73  0.500  0.250  0.565-  19 1.16
  74  0.000  0.000  0.313-  23 1.16
  75  0.500  0.250  0.299-  24 1.16
  76  0.000  0.500  0.339-  27 1.16
  77  0.500  0.750  0.326-  29 1.16
  78  0.000  0.000  0.366-  21 1.16
  79  0.500  0.250  0.352-  30 1.16
  80  0.000  0.500  0.392-   4 1.16
  81  0.500  0.750  0.379-  26 1.16
  82  0.000  0.000  0.419-   6 1.16
  83  0.500  0.250  0.406-  10 1.16
  84  0.000  0.500  0.445-   8 1.16
  85  0.500  0.750  0.432-  22 1.16
  86  0.000  0.000  0.472-  12 1.16
  87  0.500  0.250  0.459-   7 1.16
  88  0.000  0.500  0.499-  16 1.16
  89  0.000  0.500  0.711-  32 1.16
  90  0.000  0.000  0.525-  18 1.16
  91  0.500  0.250  0.512-  13 1.16
  92  0.000  0.500  0.552-   5 1.16
  93  0.500  0.750  0.538-  17 1.16
  94  0.000  0.000  0.578-  14 1.16
  95  0.000  0.500  0.605-  20 1.16
  96  0.500  0.750  0.698-  25 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =    10.4178479810
 B/A-ratio  =     0.3857447401
 C/A-ratio  =     7.0071043373
 COS(beta)  =    -0.0181398749
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  10.4178479810,   0.0000000000)
 A2 = (  -4.0186300621,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,  -1.3241917808,  72.9869364484)


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

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


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


The static configuration has the point symmetry C_1h.


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

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


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


The dynamic configuration has the point symmetry C_1h.


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


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

                                     Primitive cell                                     

  volume of cell :    3055.6329

  direct lattice vectors                    reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000 10.417847981  0.000000000     0.000000000  0.095989114  0.042844763
     0.000000000-32.577735724 72.986936448     0.000000000  0.000000000  0.013701082

  length of vectors
     4.018630062 10.417847981 79.927478110     0.248841019  0.105117000  0.013701082

  position of ions in fractional coordinates (direct lattice)
     0.000000000  1.000000000  0.699029222
     0.500000000  0.250000000  0.685747735
     0.000000000  1.000000000  0.645903274
     0.000000000  0.500000000  0.406836509
     0.000000000  0.500000000  0.566214353
     0.000000000  1.000000000  0.433399483
     0.500000000  0.250000000  0.473243944
     0.000000000  0.500000000  0.459962457
     0.500000000  0.750000000  0.499806918
     0.500000000  0.250000000  0.420117996
     0.500000000  0.750000000  0.659184761
     0.000000000  1.000000000  0.486525431
     0.500000000  0.250000000  0.526369892
     0.000000000  1.000000000  0.592777327
     0.500000000  0.250000000  0.632621787
     0.000000000  0.500000000  0.513088405
     0.500000000  0.750000000  0.552932866
     0.000000000  1.000000000  0.539651379
     0.500000000  0.250000000  0.579495840
     0.000000000  0.500000000  0.619340300
     0.000000000  1.000000000  0.380273535
     0.500000000  0.750000000  0.446680970
     0.000000000  1.000000000  0.327147587
     0.500000000  0.250000000  0.313866101
     0.500000000  0.750000000  0.712310709
     0.500000000  0.750000000  0.393555022
     0.000000000  0.500000000  0.353710561
     0.500000000  0.750000000  0.606058813
     0.500000000  0.750000000  0.340429074
     0.500000000  0.250000000  0.366992048
     0.000000000  0.500000000  0.672466248
     0.000000000  0.500000000  0.725592196
     0.500000000  0.750000000  0.354096726
     0.000000000  0.500000000  0.739259847
     0.000000000  1.000000000  0.500193082
     0.500000000  0.250000000  0.540037543
     0.500000000  0.750000000  0.725978360
     0.500000000  0.250000000  0.327533752
     0.000000000  0.500000000  0.526756056
     0.500000000  0.750000000  0.566600517
     0.500000000  0.250000000  0.646289439
     0.000000000  1.000000000  0.606444978
     0.000000000  1.000000000  0.712696873
     0.000000000  0.500000000  0.686133899
     0.500000000  0.750000000  0.513474569
     0.500000000  0.250000000  0.699415386
     0.500000000  0.750000000  0.407222673
     0.000000000  1.000000000  0.659570926
     0.000000000  0.500000000  0.367378213
     0.000000000  1.000000000  0.393941187
     0.500000000  0.250000000  0.433785647
     0.000000000  0.500000000  0.579882004
     0.000000000  1.000000000  0.553319030
     0.000000000  0.500000000  0.420504160
     0.500000000  0.750000000  0.460348621
     0.500000000  0.250000000  0.380659700
     0.500000000  0.750000000  0.619726465
     0.000000000  1.000000000  0.340815239
     0.000000000  1.000000000  0.447067134
     0.500000000  0.250000000  0.486911595
     0.500000000  0.750000000  0.672852413
     0.000000000  0.500000000  0.633007952
     0.000000000  0.500000000  0.473630108
     0.500000000  0.250000000  0.593163491
     0.000000000  0.500000000  0.657954058
     0.500000000  0.250000000  0.618109597
     0.500000000  0.750000000  0.644672571
     0.000000000  1.000000000  0.684517032
     0.500000000  0.250000000  0.671235545
     0.000000000  1.000000000  0.631391084
     0.500000000  0.750000000  0.591546624
     0.500000000  0.750000000  0.485294728
     0.500000000  0.250000000  0.564983650
     0.000000000  1.000000000  0.312635398
     0.500000000  0.250000000  0.299353911
     0.000000000  0.500000000  0.339198371
     0.500000000  0.750000000  0.325916885
     0.000000000  1.000000000  0.365761345
     0.500000000  0.250000000  0.352479858
     0.000000000  0.500000000  0.392324319
     0.500000000  0.750000000  0.379042832
     0.000000000  1.000000000  0.418887293
     0.500000000  0.250000000  0.405605806
     0.000000000  0.500000000  0.445450267
     0.500000000  0.750000000  0.432168780
     0.000000000  1.000000000  0.472013241
     0.500000000  0.250000000  0.458731754
     0.000000000  0.500000000  0.498576215
     0.000000000  0.500000000  0.711080006
     0.000000000  1.000000000  0.525139189
     0.500000000  0.250000000  0.511857702
     0.000000000  0.500000000  0.551702163
     0.500000000  0.750000000  0.538420676
     0.000000000  1.000000000  0.578265137
     0.000000000  0.500000000  0.604828111
     0.500000000  0.750000000  0.697798519

  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    5    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.049768204  0.000000000  0.000000000     0.200000000  0.000000000  0.000000000
     0.000000000  0.019197823  0.008568953     0.000000000  0.200000000 -0.000000000
     0.000000000  0.000000000  0.013701082     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.021023400  0.013701082

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

 
 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  0.200000 -0.000000      2.000000
  0.200000  0.200000 -0.000000      4.000000
  0.400000  0.200000 -0.000000      4.000000
  0.000000  0.400000 -0.000000      2.000000
  0.200000  0.400000 -0.000000      4.000000
  0.400000  0.400000 -0.000000      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  0.019198  0.008569      2.000000
  0.049768  0.019198  0.008569      4.000000
  0.099536  0.019198  0.008569      4.000000
  0.000000  0.038396  0.017138      2.000000
  0.049768  0.038396  0.017138      4.000000
  0.099536  0.038396  0.017138      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=  13838
   dimension x,y,z NGX =    40 NGY =  108 NGZ =  784
   dimension x,y,z NGXF=    80 NGYF=  216 NGZF= 1568
   support grid    NGXF=    80 NGYF=  216 NGZF= 1568
   ions per type =              32  32  32
   NGX,Y,Z   is equivalent  to a cutoff of  16.55, 17.23, 16.31 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.10, 34.47, 32.61 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.   9.83 25.48195.51*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 =     0;   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.               =      31.83       214.80
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.771657  1.458221  8.101656  0.595455
  Thomas-Fermi vector in A             =   1.873122
 
 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 =      T    correct potential (dipole corrections)
   IDIPOL =      3    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)
 Gauss-broadening in eV      SIGMA  =   0.02


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


  energy-cutoff  :      900.00
  volume of cell :     3055.63
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000 10.417847981  0.000000000     0.000000000  0.095989114  0.042844763
     0.000000000-32.577735724 72.986936448     0.000000000  0.000000000  0.013701082

  length of vectors
     4.018630062 10.417847981 79.927478110     0.248841019  0.105117000  0.013701082


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     3055.63
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000 10.417847981  0.000000000     0.000000000  0.095989114  0.042844763
     0.000000000-32.577735724 72.986936448     0.000000000  0.000000000  0.013701082

  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  0.01919782  0.00856895       0.080
   0.04976820  0.01919782  0.00856895       0.160
   0.09953641  0.01919782  0.00856895       0.160
   0.00000000  0.03839565  0.01713791       0.080
   0.04976820  0.03839565  0.01713791       0.160
   0.09953641  0.03839565  0.01713791       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  0.20000000 -0.00000000       0.080
   0.20000000  0.20000000 -0.00000000       0.160
   0.40000000  0.20000000 -0.00000000       0.160
   0.00000000  0.40000000 -0.00000000       0.080
   0.20000000  0.40000000 -0.00000000       0.160
   0.40000000  0.40000000 -0.00000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.69902922
   0.50000000  0.25000000  0.68574774
   0.00000000  0.00000000  0.64590327
   0.00000000  0.50000000  0.40683651
   0.00000000  0.50000000  0.56621435
   0.00000000  0.00000000  0.43339948
   0.50000000  0.25000000  0.47324394
   0.00000000  0.50000000  0.45996246
   0.50000000  0.75000000  0.49980692
   0.50000000  0.25000000  0.42011800
   0.50000000  0.75000000  0.65918476
   0.00000000  0.00000000  0.48652543
   0.50000000  0.25000000  0.52636989
   0.00000000  0.00000000  0.59277733
   0.50000000  0.25000000  0.63262179
   0.00000000  0.50000000  0.51308840
   0.50000000  0.75000000  0.55293287
   0.00000000  0.00000000  0.53965138
   0.50000000  0.25000000  0.57949584
   0.00000000  0.50000000  0.61934030
   0.00000000  0.00000000  0.38027354
   0.50000000  0.75000000  0.44668097
   0.00000000  0.00000000  0.32714759
   0.50000000  0.25000000  0.31386610
   0.50000000  0.75000000  0.71231071
   0.50000000  0.75000000  0.39355502
   0.00000000  0.50000000  0.35371056
   0.50000000  0.75000000  0.60605881
   0.50000000  0.75000000  0.34042907
   0.50000000  0.25000000  0.36699205
   0.00000000  0.50000000  0.67246625
   0.00000000  0.50000000  0.72559220
   0.50000000  0.75000000  0.35409673
   0.00000000  0.50000000  0.73925985
   0.00000000  0.00000000  0.50019308
   0.50000000  0.25000000  0.54003754
   0.50000000  0.75000000  0.72597836
   0.50000000  0.25000000  0.32753375
   0.00000000  0.50000000  0.52675606
   0.50000000  0.75000000  0.56660052
   0.50000000  0.25000000  0.64628944
   0.00000000  0.00000000  0.60644498
   0.00000000  0.00000000  0.71269687
   0.00000000  0.50000000  0.68613390
   0.50000000  0.75000000  0.51347457
   0.50000000  0.25000000  0.69941539
   0.50000000  0.75000000  0.40722267
   0.00000000  0.00000000  0.65957093
   0.00000000  0.50000000  0.36737821
   0.00000000  0.00000000  0.39394119
   0.50000000  0.25000000  0.43378565
   0.00000000  0.50000000  0.57988200
   0.00000000  0.00000000  0.55331903
   0.00000000  0.50000000  0.42050416
   0.50000000  0.75000000  0.46034862
   0.50000000  0.25000000  0.38065970
   0.50000000  0.75000000  0.61972646
   0.00000000  0.00000000  0.34081524
   0.00000000  0.00000000  0.44706713
   0.50000000  0.25000000  0.48691160
   0.50000000  0.75000000  0.67285241
   0.00000000  0.50000000  0.63300795
   0.00000000  0.50000000  0.47363011
   0.50000000  0.25000000  0.59316349
   0.00000000  0.50000000  0.65795406
   0.50000000  0.25000000  0.61810960
   0.50000000  0.75000000  0.64467257
   0.00000000  0.00000000  0.68451703
   0.50000000  0.25000000  0.67123555
   0.00000000  0.00000000  0.63139108
   0.50000000  0.75000000  0.59154662
   0.50000000  0.75000000  0.48529473
   0.50000000  0.25000000  0.56498365
   0.00000000  0.00000000  0.31263540
   0.50000000  0.25000000  0.29935391
   0.00000000  0.50000000  0.33919837
   0.50000000  0.75000000  0.32591688
   0.00000000  0.00000000  0.36576135
   0.50000000  0.25000000  0.35247986
   0.00000000  0.50000000  0.39232432
   0.50000000  0.75000000  0.37904283
   0.00000000  0.00000000  0.41888729
   0.50000000  0.25000000  0.40560581
   0.00000000  0.50000000  0.44545027
   0.50000000  0.75000000  0.43216878
   0.00000000  0.00000000  0.47201324
   0.50000000  0.25000000  0.45873175
   0.00000000  0.50000000  0.49857621
   0.00000000  0.50000000  0.71108001
   0.00000000  0.00000000  0.52513919
   0.50000000  0.25000000  0.51185770
   0.00000000  0.50000000  0.55170216
   0.50000000  0.75000000  0.53842068
   0.00000000  0.00000000  0.57826514
   0.00000000  0.50000000  0.60482811
   0.50000000  0.75000000  0.69779852
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000-22.77278926 51.02000141
   2.00931503-19.73564650 50.05062637
   0.00000000-21.04206617 47.14250124
   0.00000000 -8.04488829 29.69375044
   0.00000000-13.23705755 41.32625097
   0.00000000-14.11917382 31.63250053
   2.00931503-12.81275414 34.54062566
   0.00000000 -9.77561138 33.57125062
   2.00931503 -8.46919170 36.47937575
   2.00931503-11.08203106 30.66312549
   2.00931503-13.66136096 48.11187628
   0.00000000-15.84989691 35.51000071
   2.00931503-14.54347723 38.41812584
   0.00000000-19.31134309 43.26500106
   2.00931503-18.00492341 46.17312619
   0.00000000-11.50633446 37.44875079
   2.00931503-10.19991479 40.35687593
   0.00000000-17.58062000 39.38750088
   2.00931503-16.27420032 42.29562602
   0.00000000-14.96778064 45.20375115
   0.00000000-12.38845074 27.75500035
   2.00931503 -6.73846861 32.60187557
   0.00000000-10.65772765 23.87750018
   2.00931503 -7.62058488 22.90812513
   2.00931503-15.39208405 51.98937646
   2.00931503 -5.00774552 28.72437540
   0.00000000 -6.31416520 25.81625026
   2.00931503-11.93063787 44.23437610
   2.00931503 -3.27702243 24.84687522
   2.00931503 -9.35130797 26.78562531
   0.00000000-16.69850373 49.08125132
   0.00000000-18.42922682 52.95875150
   2.00931503 -3.72228356 25.84443521
   0.00000000-18.87448795 53.95631149
   0.00000000-16.29515804 36.50756070
   2.00931503-14.98873836 39.41568583
   2.00931503-15.83734518 52.98693645
   2.00931503 -8.06584601 23.90568512
   0.00000000-11.95159559 38.44631079
   2.00931503-10.64517591 41.35443592
   2.00931503-18.45018454 47.17068618
   0.00000000-19.75660422 44.26256105
   0.00000000-23.21805039 52.01756140
   0.00000000-17.14376486 50.07881132
   2.00931503 -8.91445283 37.47693574
   2.00931503-20.18090762 51.04818636
   2.00931503 -5.45300665 29.72193539
   0.00000000-21.48732730 48.14006123
   0.00000000 -6.75942633 26.81381026
   0.00000000-12.83371186 28.75256034
   2.00931503-11.52729219 31.66068548
   0.00000000-13.68231868 42.32381096
   0.00000000-18.02588113 40.38506087
   0.00000000 -8.49014942 30.69131043
   2.00931503 -7.18372974 33.59943557
   2.00931503 -9.79656910 27.78318530
   2.00931503-12.37589900 45.23193610
   0.00000000-11.10298878 24.87506017
   0.00000000-14.56443495 32.63006052
   2.00931503-13.25801527 35.53818565
   2.00931503-14.10662209 49.10943627
   0.00000000-15.41304177 46.20131114
   0.00000000-10.22087251 34.56881061
   2.00931503-16.71946145 43.29318601
   0.00000000-16.22572944 48.02205104
   2.00931503-17.53214912 45.11392591
   2.00931503-13.18858667 47.05267600
   0.00000000-22.30001498 49.96080113
   2.00931503-19.26287221 48.99142609
   0.00000000-20.56929189 46.08330096
   2.00931503-11.45786359 43.17517582
   2.00931503 -7.99641741 35.42017547
   2.00931503-15.80142603 41.23642573
   0.00000000-10.18495336 22.81829990
   2.00931503 -7.14781059 21.84892485
   0.00000000 -5.84139091 24.75704998
   2.00931503 -2.80424815 23.78767494
   0.00000000-11.91567645 26.69580007
   2.00931503 -8.87853368 25.72642503
   0.00000000 -7.57211400 28.63455016
   2.00931503 -4.53497123 27.66517512
   0.00000000-13.64639954 30.57330025
   2.00931503-10.60925677 29.60392520
   0.00000000 -9.30283709 32.51205034
   2.00931503 -6.26569432 31.54267529
   0.00000000-15.37712262 34.45080043
   2.00931503-12.33997986 33.48142538
   0.00000000-11.03356018 36.38955051
   0.00000000-17.95645253 51.89955122
   0.00000000-17.10784571 38.32830060
   2.00931503-14.07070294 37.35892556
   0.00000000-12.76428327 40.26705069
   2.00931503 -9.72714050 39.29767565
   0.00000000-18.83856880 42.20580078
   0.00000000-14.49500635 44.14455087
   2.00931503-14.91930976 50.93017618
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  187253
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  187296
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  187506
 k-point   4 :   0.0000 0.2000-0.0000  plane waves:  187320
 k-point   5 :   0.2000 0.2000-0.0000  plane waves:  187296
 k-point   6 :   0.4000 0.2000-0.0000  plane waves:  187475
 k-point   7 :   0.0000 0.4000-0.0000  plane waves:  187233
 k-point   8 :   0.2000 0.4000-0.0000  plane waves:  187165
 k-point   9 :   0.4000 0.4000-0.0000  plane waves:  187442

 maximum and minimum number of plane-waves per node :     46947    46755

 maximum number of plane-waves:    187506
 maximum index in each direction: 
   IXMAX=    9   IYMAX=   25   IZMAX=  195
   IXMIN=  -10   IYMIN=  -25   IZMIN= -195


 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   766341. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     152964. kBytes
   fftplans  :      81983. kBytes
   grid      :     142373. kBytes
   one-center:         73. kBytes
   wavefun   :     358948. kBytes
 
     INWAV:  cpu time     17.4142: real time     79.8123
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 51   NGZ =391
  (NGX  = 80   NGY  =216   NGZ  =***)
  gives a total of 378879 points

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


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


 Maximum index for augmentation-charges          964 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.122
 Maximum number of real-space cells 9x 4x 1
 Maximum number of reciprocal cells 1x 2x13

    FEWALD:  cpu time      0.0037: real time      0.0037


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




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


    POTLOK:  cpu time      1.4922: real time      1.5400
    SETDIJ:  cpu time      0.0084: real time      0.0085
     EDDAV:  cpu time    260.5971: real time    263.0979
       DOS:  cpu time      0.0014: real time      0.0124
    CHARGE:  cpu time      7.7931: real time      7.8588
    MIXING:  cpu time      0.0468: real time      0.0471
    --------------------------------------------
      LOOP:  cpu time    269.9390: real time    272.5647

 eigenvalue-minimisations  :  4424
 total energy-change (2. order) :-0.6327938E+03  (-0.2430674E-05)
 number of electron     320.0000005 magnetization 
 augmentation part        9.3905941 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.847790     -1.899383 electrons x Angstroem
 Tr[quadrupol]     -3845.842714

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149386 eV
 added-field ion interaction         43.601827 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20381E-01    rms(broyden)= 0.20381E-01
  rms(prec ) = 0.27401E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.65417075
  Ewald energy   TEWEN  =    436309.17343485
  -Hartree energ DENC   =   -447940.82122495
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69930849
  PAW double counting   =     28822.34231109   -28888.79417478
  entropy T*S    EENTRO =        -0.01259579
  eigenvalues    EBANDS =     -3841.11549445
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.79376295 eV

  energy without entropy =     -632.78116715  energy(sigma->0) =     -632.78746505


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




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


    POTLOK:  cpu time      1.5205: real time      1.5309
    SETDIJ:  cpu time      0.0076: real time      0.0076
     EDDAV:  cpu time    313.6914: real time    316.4776
       DOS:  cpu time      0.0013: real time      0.0030
    CHARGE:  cpu time      7.8732: real time      7.9327
    MIXING:  cpu time      0.0460: real time      0.0462
    --------------------------------------------
      LOOP:  cpu time    323.1400: real time    325.9980

 eigenvalue-minimisations  :  5572
 total energy-change (2. order) :-0.1748275E+00  (-0.3630405E-02)
 number of electron     320.0000005 magnetization 
 augmentation part        9.3222113 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.858446     -1.923258 electrons x Angstroem
 Tr[quadrupol]     -3845.922848

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153165 eV
 added-field ion interaction         44.149893 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40898E+00    rms(broyden)= 0.40898E+00
  rms(prec ) = 0.53064E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0450
  0.0450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       193.19845767
  Ewald energy   TEWEN  =    436309.17343485
  -Hartree energ DENC   =   -447941.80312005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.74240654
  PAW double counting   =     28825.07518318   -28891.53013805
  entropy T*S    EENTRO =        -0.00774793
  eigenvalues    EBANDS =     -3840.89756846
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.96859040 eV

  energy without entropy =     -632.96084247  energy(sigma->0) =     -632.96471644


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




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


    POTLOK:  cpu time      1.4974: real time      1.5092
    SETDIJ:  cpu time      0.0082: real time      0.0082
     EDDAV:  cpu time    307.0108: real time    309.7739
       DOS:  cpu time      0.0009: real time      0.0031
    CHARGE:  cpu time      7.8467: real time      7.9069
    MIXING:  cpu time      0.0472: real time      0.0475
    --------------------------------------------
      LOOP:  cpu time    316.4112: real time    319.2487

 eigenvalue-minimisations  :  5380
 total energy-change (2. order) : 0.1723495E+00  (-0.2556426E-01)
 number of electron     320.0000005 magnetization 
 augmentation part        9.3776925 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.849059     -1.902227 electrons x Angstroem
 Tr[quadrupol]     -3845.856209

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149833 eV
 added-field ion interaction         43.667115 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76958E-01    rms(broyden)= 0.76953E-01
  rms(prec ) = 0.94164E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0587
  0.0587  0.0587

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.71901145
  Ewald energy   TEWEN  =    436309.17343485
  -Hartree energ DENC   =   -447940.91602405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.70092844
  PAW double counting   =     28822.55299194   -28889.00478594
  entropy T*S    EENTRO =        -0.01538599
  eigenvalues    EBANDS =     -3841.08691350
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.79624094 eV

  energy without entropy =     -632.78085495  energy(sigma->0) =     -632.78854794


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




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


    POTLOK:  cpu time      1.4897: real time      1.5016
    SETDIJ:  cpu time      0.0106: real time      0.0107
     EDDAV:  cpu time    261.6506: real time    263.9502
       DOS:  cpu time      0.0009: real time      0.0030
    CHARGE:  cpu time      7.7987: real time      7.8683
    MIXING:  cpu time      0.0467: real time      0.0469
    --------------------------------------------
      LOOP:  cpu time    270.9972: real time    273.3808

 eigenvalue-minimisations  :  4408
 total energy-change (2. order) : 0.2636983E-02  (-0.1035067E-02)
 number of electron     320.0000005 magnetization 
 augmentation part        9.3858584 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.848338     -1.900612 electrons x Angstroem
 Tr[quadrupol]     -3845.844238

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149579 eV
 added-field ion interaction         43.630035 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13038E-01    rms(broyden)= 0.13034E-01
  rms(prec ) = 0.16041E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2168
  0.5259  0.0622  0.0622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.68218561
  Ewald energy   TEWEN  =    436309.17343485
  -Hartree energ DENC   =   -447940.80764322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69895565
  PAW double counting   =     28822.36487364   -28888.81647405
  entropy T*S    EENTRO =        -0.01402361
  eigenvalues    EBANDS =     -3841.15541467
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.79360396 eV

  energy without entropy =     -632.77958035  energy(sigma->0) =     -632.78659215


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




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


    POTLOK:  cpu time      1.4754: real time      1.5006
    SETDIJ:  cpu time      0.0074: real time      0.0075
     EDDAV:  cpu time    271.6820: real time    274.0508
       DOS:  cpu time      0.0010: real time      0.3886
    CHARGE:  cpu time      7.8103: real time      7.8890
    MIXING:  cpu time      0.0466: real time      0.0470
    --------------------------------------------
      LOOP:  cpu time    281.0227: real time    283.8835

 eigenvalue-minimisations  :  4616
 total energy-change (2. order) :-0.2570628E-04  (-0.3473734E-04)
 number of electron     320.0000005 magnetization 
 augmentation part        9.3887751 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.848127     -1.900138 electrons x Angstroem
 Tr[quadrupol]     -3845.842981

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149504 eV
 added-field ion interaction         43.619157 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11052E-01    rms(broyden)= 0.11051E-01
  rms(prec ) = 0.14278E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4013
  1.1319  0.0622  0.0622  0.3487

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.67138213
  Ewald energy   TEWEN  =    436309.17343485
  -Hartree energ DENC   =   -447940.83744163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69970724
  PAW double counting   =     28822.19754385   -28888.64937984
  entropy T*S    EENTRO =        -0.01319541
  eigenvalues    EBANDS =     -3841.11618269
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.79362966 eV

  energy without entropy =     -632.78043425  energy(sigma->0) =     -632.78703196


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




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


    POTLOK:  cpu time      1.4872: real time      1.5000
    SETDIJ:  cpu time      0.0075: real time      0.0075
     EDDAV:  cpu time    220.3033: real time    222.3111
       DOS:  cpu time      0.0010: real time      0.0026
    CHARGE:  cpu time      7.8147: real time      7.8735
    MIXING:  cpu time      0.0514: real time      0.0517
    --------------------------------------------
      LOOP:  cpu time    229.6651: real time    231.7463

 eigenvalue-minimisations  :  3592
 total energy-change (2. order) : 0.5169555E-04  (-0.8064214E-05)
 number of electron     320.0000005 magnetization 
 augmentation part        9.3882500 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.848182     -1.900262 electrons x Angstroem
 Tr[quadrupol]     -3845.843199

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149524 eV
 added-field ion interaction         43.622016 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58569E-02    rms(broyden)= 0.58569E-02
  rms(prec ) = 0.77469E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4723
  0.8803  0.8803  0.0622  0.0622  0.4765

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.67422131
  Ewald energy   TEWEN  =    436309.17343485
  -Hartree energ DENC   =   -447940.81937515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69890910
  PAW double counting   =     28822.15953864   -28888.61120507
  entropy T*S    EENTRO =        -0.01339898
  eigenvalues    EBANDS =     -3841.13620452
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.79357797 eV

  energy without entropy =     -632.78017899  energy(sigma->0) =     -632.78687848


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




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


    POTLOK:  cpu time      1.4907: real time      1.5002
    SETDIJ:  cpu time      0.0075: real time      0.0075
     EDDAV:  cpu time    234.3023: real time    236.3687
       DOS:  cpu time      0.0009: real time      0.0034
    CHARGE:  cpu time      7.8122: real time      7.8713
    MIXING:  cpu time      0.0496: real time      0.0499
    --------------------------------------------
      LOOP:  cpu time    243.6633: real time    245.8009

 eigenvalue-minimisations  :  3856
 total energy-change (2. order) : 0.1015020E-04  (-0.2250042E-05)
 number of electron     320.0000005 magnetization 
 augmentation part        9.3874420 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.848268     -1.900454 electrons x Angstroem
 Tr[quadrupol]     -3845.842764

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149554 eV
 added-field ion interaction         43.626411 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12064E-02    rms(broyden)= 0.12063E-02
  rms(prec ) = 0.12706E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5269
  1.4315  0.0622  0.0622  0.6090  0.6090  0.3875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.67858669
  Ewald energy   TEWEN  =    436309.17343485
  -Hartree energ DENC   =   -447940.81795015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69900136
  PAW double counting   =     28822.18281852   -28888.63444222
  entropy T*S    EENTRO =        -0.01363255
  eigenvalues    EBANDS =     -3841.14188616
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.79356782 eV

  energy without entropy =     -632.77993526  energy(sigma->0) =     -632.78675154


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




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


    POTLOK:  cpu time      1.4891: real time      1.4989
    SETDIJ:  cpu time      0.0074: real time      0.0074
     EDDAV:  cpu time    203.5978: real time    205.4000
       DOS:  cpu time      0.0009: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time    205.0951: real time    206.9093

 eigenvalue-minimisations  :  3184
 total energy-change (2. order) : 0.1819717E-06  (-0.8551490E-06)
 number of electron     320.0000005 magnetization 
 augmentation part        9.3874420 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.848286     -1.900495 electrons x Angstroem
 Tr[quadrupol]     -3845.842351

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149561 eV
 added-field ion interaction         43.627366 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       192.67953469
  Ewald energy   TEWEN  =    436309.17343485
  -Hartree energ DENC   =   -447940.82041956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1139.69913318
  PAW double counting   =     28822.19592668   -28888.64755337
  entropy T*S    EENTRO =        -0.01365881
  eigenvalues    EBANDS =     -3841.14046713
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -632.79356763 eV

  energy without entropy =     -632.77990882  energy(sigma->0) =     -632.78673823


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




 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 -62.6861       2 -62.5774       3 -61.5717       4 -57.2584       5 -60.1204
       6 -57.7343       7 -58.4527       8 -58.2153       9 -58.9285      10 -57.5103
      11 -61.7818      12 -58.6895      13 -59.4053      14 -60.6015      15 -61.3248
      16 -59.1674      17 -59.8830      18 -59.6442      19 -60.3593      20 -61.0660
      21 -56.8087      22 -57.9713      23 -56.1491      24 -56.1533      25 -62.8448
      26 -56.9866      27 -56.1579      28 -60.8378      29 -56.0111      30 -56.6314
      31 -61.9500      32 -62.6380      33 -39.8651      34 -46.8757      35 -42.5989
      36 -43.3146      37 -46.9680      38 -39.7387      39 -43.0765      40 -43.7927
      41 -45.2505      42 -44.5131      43 -46.8046      44 -45.7994      45 -42.8380
      46 -46.6264      47 -40.9074      48 -45.4870      49 -40.1287      50 -40.7045
      51 -41.4153      52 -44.0289      53 -43.5539      54 -41.1698      55 -41.8822
      56 -40.5111      57 -44.7465      58 -39.8630      59 -41.6439      60 -42.3616
      61 -45.6834      62 -44.9677      63 -42.1240      64 -44.2693      65 -75.5445
      66 -74.9040      67 -75.3652      68 -76.1586      69 -76.0349      70 -75.1548
      71 -74.4219      72 -72.5122      73 -73.9429      74 -69.7593      75 -69.7480
      76 -69.7733      77 -69.6138      78 -70.3961      79 -70.2165      80 -70.8414
      81 -70.5720      82 -71.3182      83 -71.0943      84 -71.7987      85 -71.5548
      86 -72.2730      87 -72.0365      88 -72.7510      89 -76.1290      90 -73.2278
      91 -72.9891      92 -73.7042      93 -73.4668      94 -74.1848      95 -74.6510
      96 -76.3246
 
 
 
 E-fermi :  -4.2641     XC(G=0):  -3.3749     alpha+bet : -2.1128

 Fermi energy:        -4.2641441881

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.5157      2.00000
      2     -25.3600      2.00000
      3     -25.3446      2.00000
      4     -25.1694      2.00000
      5     -24.7048      2.00000
      6     -24.5176      2.00000
      7     -24.3076      2.00000
      8     -24.0561      2.00000
      9     -23.8044      2.00000
     10     -23.5745      2.00000
     11     -23.3373      2.00000
     12     -23.0956      2.00000
     13     -22.8569      2.00000
     14     -22.6194      2.00000
     15     -22.3805      2.00000
     16     -22.1417      2.00000
     17     -21.9037      2.00000
     18     -21.6649      2.00000
     19     -21.4258      2.00000
     20     -21.1890      2.00000
     21     -20.9515      2.00000
     22     -20.7079      2.00000
     23     -20.4707      2.00000
     24     -20.2459      2.00000
     25     -19.9950      2.00000
     26     -19.7252      2.00000
     27     -19.5430      2.00000
     28     -19.3623      2.00000
     29     -18.9222      2.00000
     30     -18.8771      2.00000
     31     -18.8222      2.00000
     32     -18.7159      2.00000
     33     -17.2379      2.00000
     34     -17.1286      2.00000
     35     -17.0763      2.00000
     36     -16.9252      2.00000
     37     -16.3454      2.00000
     38     -16.2123      2.00000
     39     -16.0141      2.00000
     40     -15.7730      2.00000
     41     -15.4919      2.00000
     42     -15.2722      2.00000
     43     -15.0390      2.00000
     44     -14.7960      2.00000
     45     -14.5546      2.00000
     46     -14.3187      2.00000
     47     -14.0800      2.00000
     48     -13.8407      2.00000
     49     -13.6025      2.00000
     50     -13.3640      2.00000
     51     -13.1250      2.00000
     52     -12.8879      2.00000
     53     -12.6501      2.00000
     54     -12.4074      2.00000
     55     -12.1703      2.00000
     56     -12.0146      2.00000
     57     -11.9579      2.00000
     58     -11.9432      2.00000
     59     -11.8089      2.00000
     60     -11.7076      2.00000
     61     -11.6929      2.00000
     62     -11.5921      2.00000
     63     -11.4296      2.00000
     64     -11.4124      2.00000
     65     -11.3474      2.00000
     66     -11.2415      2.00000
     67     -11.2345      2.00000
     68     -11.1558      2.00000
     69     -11.1382      2.00000
     70     -11.0727      2.00000
     71     -11.0447      2.00000
     72     -11.0080      2.00000
     73     -10.9109      2.00000
     74     -10.8939      2.00000
     75     -10.7378      2.00000
     76     -10.6636      2.00000
     77     -10.6092      2.00000
     78     -10.5167      2.00000
     79     -10.4725      2.00000
     80     -10.4153      2.00000
     81     -10.3744      2.00000
     82     -10.3415      2.00000
     83     -10.2963      2.00000
     84     -10.2404      2.00000
     85     -10.2389      2.00000
     86     -10.1579      2.00000
     87     -10.0854      2.00000
     88     -10.0059      2.00000
     89      -9.9275      2.00000
     90      -9.8362      2.00000
     91      -9.7632      2.00000
     92      -9.6885      2.00000
     93      -9.5891      2.00000
     94      -9.5226      2.00000
     95      -9.4488      2.00000
     96      -9.3553      2.00000
     97      -9.2858      2.00000
     98      -9.2091      2.00000
     99      -9.1183      2.00000
    100      -9.0472      2.00000
    101      -8.9713      2.00000
    102      -8.8775      2.00000
    103      -8.8079      2.00000
    104      -8.7325      2.00000
    105      -8.6387      2.00000
    106      -8.5698      2.00000
    107      -8.4939      2.00000
    108      -8.4008      2.00000
    109      -8.3314      2.00000
    110      -8.2555      2.00000
    111      -8.1621      2.00000
    112      -8.0920      2.00000
    113      -8.0165      2.00000
    114      -7.9234      2.00000
    115      -7.8540      2.00000
    116      -7.7781      2.00000
    117      -7.6852      2.00000
    118      -7.6180      2.00000
    119      -7.5413      2.00000
    120      -7.4465      2.00000
    121      -7.3764      2.00000
    122      -7.3014      2.00000
    123      -7.2077      2.00000
    124      -7.1336      2.00000
    125      -7.0587      2.00000
    126      -6.9705      2.00000
    127      -6.9036      2.00000
    128      -6.8252      2.00000
    129      -6.7323      2.00000
    130      -6.6760      2.00000
    131      -6.5941      2.00000
    132      -6.4903      2.00000
    133      -6.4044      2.00000
    134      -6.3312      2.00000
    135      -6.2540      2.00000
    136      -6.1653      2.00000
    137      -6.0631      2.00000
    138      -6.0242      2.00000
    139      -5.9603      2.00000
    140      -5.8695      2.00000
    141      -5.7743      2.00000
    142      -5.7456      2.00000
    143      -5.6424      2.00000
    144      -5.5173      2.00000
    145      -5.4346      2.00000
    146      -5.3220      2.00000
    147      -5.2303      2.00000
    148      -5.1110      2.00000
    149      -5.0940      2.00000
    150      -4.9522      2.00000
    151      -4.7954      2.00000
    152      -4.7263      2.00000
    153      -4.6774      2.00000
    154      -4.5366      2.00000
    155      -4.4511      2.00000
    156      -4.3922      2.00000
    157      -4.3765      2.00000
    158      -4.3393      2.00000
    159      -4.3222      1.99996
    160      -4.2629      0.93163
    161      -4.2599      0.76199
    162      -4.2505      0.33369
    163      -3.7617      0.00000
    164      -3.4989      0.00000
    165      -3.2398      0.00000
    166      -3.1625      0.00000
    167      -2.9482      0.00000
    168      -2.9073      0.00000
    169      -2.8858      0.00000
    170      -2.7973      0.00000
    171      -2.6945      0.00000
    172      -2.6870      0.00000
    173      -2.5924      0.00000
    174      -2.4381      0.00000
    175      -2.3492      0.00000
    176      -2.2618      0.00000
    177      -2.2104      0.00000
    178      -2.0596      0.00000
    179      -2.0066      0.00000
    180      -1.9904      0.00000
    181      -1.7823      0.00000
    182      -1.7645      0.00000
    183      -1.7598      0.00000
    184      -1.6014      0.00000
    185      -1.5399      0.00000
    186      -1.5021      0.00000
    187      -1.4046      0.00000
    188      -1.2793      0.00000
    189      -1.2703      0.00000
    190      -1.2242      0.00000
    191      -1.1667      0.00000
    192      -1.0580      0.00000
    193      -1.0437      0.00000
    194      -1.0307      0.00000
    195      -0.8760      0.00000
    196      -0.8092      0.00000
    197      -0.7905      0.00000
    198      -0.7313      0.00000
    199      -0.5688      0.00000
    200      -0.5490      0.00000
    201      -0.5045      0.00000
    202      -0.3647      0.00000
    203      -0.3546      0.00000
    204      -0.3285      0.00000
    205      -0.3066      0.00000
    206      -0.2058      0.00000
    207      -0.0907      0.00000
    208      -0.0737      0.00000
    209       0.1418      0.00000
    210       0.1476      0.00000
    211       0.1653      0.00000
    212       0.2347      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.5013      2.00000
      2     -25.3513      2.00000
      3     -25.3352      2.00000
      4     -25.1635      2.00000
      5     -24.6944      2.00000
      6     -24.5088      2.00000
      7     -24.2988      2.00000
      8     -24.0472      2.00000
      9     -23.7952      2.00000
     10     -23.5655      2.00000
     11     -23.3284      2.00000
     12     -23.0865      2.00000
     13     -22.8479      2.00000
     14     -22.6104      2.00000
     15     -22.3714      2.00000
     16     -22.1327      2.00000
     17     -21.8947      2.00000
     18     -21.6559      2.00000
     19     -21.4168      2.00000
     20     -21.1800      2.00000
     21     -20.9425      2.00000
     22     -20.6989      2.00000
     23     -20.4617      2.00000
     24     -20.2371      2.00000
     25     -19.9861      2.00000
     26     -19.7156      2.00000
     27     -19.5340      2.00000
     28     -19.3544      2.00000
     29     -18.9086      2.00000
     30     -18.8672      2.00000
     31     -18.8198      2.00000
     32     -18.7119      2.00000
     33     -17.2161      2.00000
     34     -17.1056      2.00000
     35     -17.0546      2.00000
     36     -16.9038      2.00000
     37     -16.3223      2.00000
     38     -16.1897      2.00000
     39     -15.9914      2.00000
     40     -15.7505      2.00000
     41     -15.4693      2.00000
     42     -15.2496      2.00000
     43     -15.0165      2.00000
     44     -14.7734      2.00000
     45     -14.5320      2.00000
     46     -14.2961      2.00000
     47     -14.0574      2.00000
     48     -13.8181      2.00000
     49     -13.5799      2.00000
     50     -13.3414      2.00000
     51     -13.1024      2.00000
     52     -12.8653      2.00000
     53     -12.6275      2.00000
     54     -12.3848      2.00000
     55     -12.1477      2.00000
     56     -11.9965      2.00000
     57     -11.9471      2.00000
     58     -11.9207      2.00000
     59     -11.8114      2.00000
     60     -11.6703      2.00000
     61     -11.6694      2.00000
     62     -11.6366      2.00000
     63     -11.5423      2.00000
     64     -11.4551      2.00000
     65     -11.4190      2.00000
     66     -11.4069      2.00000
     67     -11.2120      2.00000
     68     -11.1822      2.00000
     69     -11.1488      2.00000
     70     -11.0936      2.00000
     71     -11.0224      2.00000
     72     -11.0184      2.00000
     73     -11.0018      2.00000
     74     -10.9027      2.00000
     75     -10.7153      2.00000
     76     -10.7113      2.00000
     77     -10.6361      2.00000
     78     -10.5861      2.00000
     79     -10.4780      2.00000
     80     -10.4519      2.00000
     81     -10.4055      2.00000
     82     -10.3506      2.00000
     83     -10.3206      2.00000
     84     -10.2283      2.00000
     85     -10.2193      2.00000
     86     -10.2040      2.00000
     87     -10.1629      2.00000
     88      -9.9927      2.00000
     89      -9.9763      2.00000
     90      -9.9243      2.00000
     91      -9.7532      2.00000
     92      -9.7356      2.00000
     93      -9.6846      2.00000
     94      -9.5140      2.00000
     95      -9.4939      2.00000
     96      -9.4462      2.00000
     97      -9.2751      2.00000
     98      -9.2559      2.00000
     99      -9.2075      2.00000
    100      -9.0366      2.00000
    101      -9.0181      2.00000
    102      -8.9687      2.00000
    103      -8.7979      2.00000
    104      -8.7789      2.00000
    105      -8.7301      2.00000
    106      -8.5593      2.00000
    107      -8.5405      2.00000
    108      -8.4916      2.00000
    109      -8.3208      2.00000
    110      -8.3022      2.00000
    111      -8.2531      2.00000
    112      -8.0822      2.00000
    113      -8.0629      2.00000
    114      -8.0142      2.00000
    115      -7.8437      2.00000
    116      -7.8248      2.00000
    117      -7.7759      2.00000
    118      -7.6057      2.00000
    119      -7.5886      2.00000
    120      -7.5385      2.00000
    121      -7.3668      2.00000
    122      -7.3473      2.00000
    123      -7.2990      2.00000
    124      -7.1281      2.00000
    125      -7.1044      2.00000
    126      -7.0578      2.00000
    127      -6.8903      2.00000
    128      -6.8739      2.00000
    129      -6.8230      2.00000
    130      -6.6587      2.00000
    131      -6.6415      2.00000
    132      -6.5877      2.00000
    133      -6.4127      2.00000
    134      -6.3771      2.00000
    135      -6.3300      2.00000
    136      -6.1759      2.00000
    137      -6.1358      2.00000
    138      -6.0672      2.00000
    139      -5.9369      2.00000
    140      -5.9249      2.00000
    141      -5.8655      2.00000
    142      -5.7330      2.00000
    143      -5.6790      2.00000
    144      -5.6314      2.00000
    145      -5.4634      2.00000
    146      -5.4244      2.00000
    147      -5.2301      2.00000
    148      -5.2018      2.00000
    149      -5.0898      2.00000
    150      -4.9423      2.00000
    151      -4.8489      2.00000
    152      -4.8386      2.00000
    153      -4.7455      2.00000
    154      -4.5832      2.00000
    155      -4.4448      2.00000
    156      -4.4169      2.00000
    157      -4.3758      2.00000
    158      -4.3637      2.00000
    159      -4.2934      1.96115
    160      -4.2746      1.54128
    161      -4.2188      0.00134
    162      -4.0710      0.00000
    163      -3.7057      0.00000
    164      -3.5106      0.00000
    165      -3.4382      0.00000
    166      -3.3531      0.00000
    167      -3.1936      0.00000
    168      -3.1106      0.00000
    169      -3.0568      0.00000
    170      -2.6918      0.00000
    171      -2.6090      0.00000
    172      -2.5339      0.00000
    173      -2.4154      0.00000
    174      -2.3627      0.00000
    175      -2.3272      0.00000
    176      -2.2017      0.00000
    177      -2.1610      0.00000
    178      -2.0947      0.00000
    179      -2.0068      0.00000
    180      -1.9256      0.00000
    181      -1.9112      0.00000
    182      -1.7001      0.00000
    183      -1.6616      0.00000
    184      -1.6230      0.00000
    185      -1.4838      0.00000
    186      -1.4182      0.00000
    187      -1.3851      0.00000
    188      -1.2518      0.00000
    189      -1.1849      0.00000
    190      -1.1542      0.00000
    191      -1.0590      0.00000
    192      -0.9470      0.00000
    193      -0.9150      0.00000
    194      -0.8647      0.00000
    195      -0.8108      0.00000
    196      -0.7060      0.00000
    197      -0.6943      0.00000
    198      -0.6708      0.00000
    199      -0.5063      0.00000
    200      -0.4676      0.00000
    201      -0.4318      0.00000
    202      -0.3720      0.00000
    203      -0.2294      0.00000
    204      -0.1959      0.00000
    205      -0.1815      0.00000
    206      -0.0215      0.00000
    207       0.0090      0.00000
    208       0.0276      0.00000
    209       0.0446      0.00000
    210       0.1594      0.00000
    211       0.2490      0.00000
    212       0.2832      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.4776      2.00000
      2     -25.3373      2.00000
      3     -25.3201      2.00000
      4     -25.1542      2.00000
      5     -24.6773      2.00000
      6     -24.4945      2.00000
      7     -24.2844      2.00000
      8     -24.0327      2.00000
      9     -23.7803      2.00000
     10     -23.5509      2.00000
     11     -23.3138      2.00000
     12     -23.0719      2.00000
     13     -22.8332      2.00000
     14     -22.5958      2.00000
     15     -22.3568      2.00000
     16     -22.1180      2.00000
     17     -21.8800      2.00000
     18     -21.6413      2.00000
     19     -21.4021      2.00000
     20     -21.1654      2.00000
     21     -20.9279      2.00000
     22     -20.6842      2.00000
     23     -20.4469      2.00000
     24     -20.2227      2.00000
     25     -19.9715      2.00000
     26     -19.7000      2.00000
     27     -19.5194      2.00000
     28     -19.3416      2.00000
     29     -18.8854      2.00000
     30     -18.8466      2.00000
     31     -18.8215      2.00000
     32     -18.7054      2.00000
     33     -17.1804      2.00000
     34     -17.0677      2.00000
     35     -17.0188      2.00000
     36     -16.8683      2.00000
     37     -16.2843      2.00000
     38     -16.1525      2.00000
     39     -15.9539      2.00000
     40     -15.7134      2.00000
     41     -15.4319      2.00000
     42     -15.2123      2.00000
     43     -14.9791      2.00000
     44     -14.7361      2.00000
     45     -14.4947      2.00000
     46     -14.2588      2.00000
     47     -14.0201      2.00000
     48     -13.7808      2.00000
     49     -13.5426      2.00000
     50     -13.3041      2.00000
     51     -13.0651      2.00000
     52     -12.8280      2.00000
     53     -12.5902      2.00000
     54     -12.3475      2.00000
     55     -12.1104      2.00000
     56     -11.9760      2.00000
     57     -11.9681      2.00000
     58     -11.9005      2.00000
     59     -11.8834      2.00000
     60     -11.8437      2.00000
     61     -11.7106      2.00000
     62     -11.6330      2.00000
     63     -11.5909      2.00000
     64     -11.5000      2.00000
     65     -11.4541      2.00000
     66     -11.3695      2.00000
     67     -11.3545      2.00000
     68     -11.2672      2.00000
     69     -11.1748      2.00000
     70     -11.1245      2.00000
     71     -11.0915      2.00000
     72     -11.0444      2.00000
     73     -10.9854      2.00000
     74     -10.8870      2.00000
     75     -10.8312      2.00000
     76     -10.8154      2.00000
     77     -10.6556      2.00000
     78     -10.5710      2.00000
     79     -10.5481      2.00000
     80     -10.5268      2.00000
     81     -10.4188      2.00000
     82     -10.3420      2.00000
     83     -10.3072      2.00000
     84     -10.2998      2.00000
     85     -10.2909      2.00000
     86     -10.1854      2.00000
     87     -10.1529      2.00000
     88     -10.1034      2.00000
     89     -10.0683      2.00000
     90      -9.9232      2.00000
     91      -9.8607      2.00000
     92      -9.8226      2.00000
     93      -9.6869      2.00000
     94      -9.6216      2.00000
     95      -9.5810      2.00000
     96      -9.4465      2.00000
     97      -9.3842      2.00000
     98      -9.3451      2.00000
     99      -9.2063      2.00000
    100      -9.1452      2.00000
    101      -9.1066      2.00000
    102      -8.9689      2.00000
    103      -8.9061      2.00000
    104      -8.8669      2.00000
    105      -8.7302      2.00000
    106      -8.6677      2.00000
    107      -8.6284      2.00000
    108      -8.4918      2.00000
    109      -8.4293      2.00000
    110      -8.3901      2.00000
    111      -8.2534      2.00000
    112      -8.1907      2.00000
    113      -8.1515      2.00000
    114      -8.0138      2.00000
    115      -7.9522      2.00000
    116      -7.9130      2.00000
    117      -7.7757      2.00000
    118      -7.7138      2.00000
    119      -7.6744      2.00000
    120      -7.5409      2.00000
    121      -7.4753      2.00000
    122      -7.4361      2.00000
    123      -7.2989      2.00000
    124      -7.2369      2.00000
    125      -7.1980      2.00000
    126      -7.0524      2.00000
    127      -6.9985      2.00000
    128      -6.9591      2.00000
    129      -6.8248      2.00000
    130      -6.7602      2.00000
    131      -6.7200      2.00000
    132      -6.6048      2.00000
    133      -6.5211      2.00000
    134      -6.4833      2.00000
    135      -6.3180      2.00000
    136      -6.2808      2.00000
    137      -6.2445      2.00000
    138      -6.0587      2.00000
    139      -6.0285      2.00000
    140      -5.9996      2.00000
    141      -5.8794      2.00000
    142      -5.7954      2.00000
    143      -5.7609      2.00000
    144      -5.6853      2.00000
    145      -5.5696      2.00000
    146      -5.5320      2.00000
    147      -5.3231      2.00000
    148      -5.2962      2.00000
    149      -5.0799      2.00000
    150      -5.0229      2.00000
    151      -4.9645      2.00000
    152      -4.8797      2.00000
    153      -4.7966      2.00000
    154      -4.6106      2.00000
    155      -4.5161      2.00000
    156      -4.4267      2.00000
    157      -4.4165      2.00000
    158      -4.3971      2.00000
    159      -4.3351      2.00000
    160      -4.3029      1.99392
    161      -4.2388      0.07314
    162      -4.0701      0.00000
    163      -3.9313      0.00000
    164      -3.6864      0.00000
    165      -3.5334      0.00000
    166      -3.4317      0.00000
    167      -3.3157      0.00000
    168      -3.1830      0.00000
    169      -2.8531      0.00000
    170      -2.8195      0.00000
    171      -2.6491      0.00000
    172      -2.5296      0.00000
    173      -2.4707      0.00000
    174      -2.3529      0.00000
    175      -2.2802      0.00000
    176      -2.1242      0.00000
    177      -2.0438      0.00000
    178      -1.8842      0.00000
    179      -1.8495      0.00000
    180      -1.7543      0.00000
    181      -1.6648      0.00000
    182      -1.6463      0.00000
    183      -1.5067      0.00000
    184      -1.3982      0.00000
    185      -1.3534      0.00000
    186      -1.2698      0.00000
    187      -1.2393      0.00000
    188      -1.1607      0.00000
    189      -1.0282      0.00000
    190      -0.9688      0.00000
    191      -0.9236      0.00000
    192      -0.7830      0.00000
    193      -0.6838      0.00000
    194      -0.6361      0.00000
    195      -0.5593      0.00000
    196      -0.5291      0.00000
    197      -0.4437      0.00000
    198      -0.3082      0.00000
    199      -0.2770      0.00000
    200      -0.2064      0.00000
    201      -0.1680      0.00000
    202      -0.0703      0.00000
    203      -0.0272      0.00000
    204       0.0326      0.00000
    205       0.1719      0.00000
    206       0.2335      0.00000
    207       0.2492      0.00000
    208       0.2710      0.00000
    209       0.3090      0.00000
    210       0.4094      0.00000
    211       0.4802      0.00000
    212       0.5092      0.00000

 k-point     4 :       0.0000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -25.5154      2.00000
      2     -25.3639      2.00000
      3     -25.3410      2.00000
      4     -25.1695      2.00000
      5     -24.7048      2.00000
      6     -24.5177      2.00000
      7     -24.3076      2.00000
      8     -24.0561      2.00000
      9     -23.8044      2.00000
     10     -23.5745      2.00000
     11     -23.3373      2.00000
     12     -23.0956      2.00000
     13     -22.8569      2.00000
     14     -22.6194      2.00000
     15     -22.3805      2.00000
     16     -22.1417      2.00000
     17     -21.9037      2.00000
     18     -21.6649      2.00000
     19     -21.4258      2.00000
     20     -21.1890      2.00000
     21     -20.9515      2.00000
     22     -20.7079      2.00000
     23     -20.4707      2.00000
     24     -20.2459      2.00000
     25     -19.9950      2.00000
     26     -19.7253      2.00000
     27     -19.5430      2.00000
     28     -19.3623      2.00000
     29     -18.9213      2.00000
     30     -18.8792      2.00000
     31     -18.8208      2.00000
     32     -18.7161      2.00000
     33     -17.2380      2.00000
     34     -17.1284      2.00000
     35     -17.0766      2.00000
     36     -16.9252      2.00000
     37     -16.3454      2.00000
     38     -16.2123      2.00000
     39     -16.0141      2.00000
     40     -15.7730      2.00000
     41     -15.4919      2.00000
     42     -15.2722      2.00000
     43     -15.0390      2.00000
     44     -14.7960      2.00000
     45     -14.5546      2.00000
     46     -14.3187      2.00000
     47     -14.0800      2.00000
     48     -13.8407      2.00000
     49     -13.6025      2.00000
     50     -13.3640      2.00000
     51     -13.1250      2.00000
     52     -12.8879      2.00000
     53     -12.6501      2.00000
     54     -12.4074      2.00000
     55     -12.1703      2.00000
     56     -12.0312      2.00000
     57     -11.9471      2.00000
     58     -11.9432      2.00000
     59     -11.8215      2.00000
     60     -11.6929      2.00000
     61     -11.6708      2.00000
     62     -11.5943      2.00000
     63     -11.4296      2.00000
     64     -11.4068      2.00000
     65     -11.3773      2.00000
     66     -11.2345      2.00000
     67     -11.2218      2.00000
     68     -11.1985      2.00000
     69     -11.0976      2.00000
     70     -11.0817      2.00000
     71     -11.0447      2.00000
     72     -11.0099      2.00000
     73     -10.9075      2.00000
     74     -10.8973      2.00000
     75     -10.7395      2.00000
     76     -10.6585      2.00000
     77     -10.6092      2.00000
     78     -10.5161      2.00000
     79     -10.4767      2.00000
     80     -10.4144      2.00000
     81     -10.3746      2.00000
     82     -10.3409      2.00000
     83     -10.2978      2.00000
     84     -10.2392      2.00000
     85     -10.2372      2.00000
     86     -10.1608      2.00000
     87     -10.0843      2.00000
     88     -10.0042      2.00000
     89      -9.9280      2.00000
     90      -9.8362      2.00000
     91      -9.7632      2.00000
     92      -9.6891      2.00000
     93      -9.5892      2.00000
     94      -9.5221      2.00000
     95      -9.4496      2.00000
     96      -9.3553      2.00000
     97      -9.2846      2.00000
     98      -9.2102      2.00000
     99      -9.1182      2.00000
    100      -9.0464      2.00000
    101      -8.9720      2.00000
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    105      -8.6387      2.00000
    106      -8.5689      2.00000
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    108      -8.4008      2.00000
    109      -8.3306      2.00000
    110      -8.2563      2.00000
    111      -8.1621      2.00000
    112      -8.0912      2.00000
    113      -8.0173      2.00000
    114      -7.9234      2.00000
    115      -7.8532      2.00000
    116      -7.7790      2.00000
    117      -7.6852      2.00000
    118      -7.6171      2.00000
    119      -7.5421      2.00000
    120      -7.4465      2.00000
    121      -7.3757      2.00000
    122      -7.3022      2.00000
    123      -7.2077      2.00000
    124      -7.1329      2.00000
    125      -7.0597      2.00000
    126      -6.9705      2.00000
    127      -6.9023      2.00000
    128      -6.8263      2.00000
    129      -6.7323      2.00000
    130      -6.6751      2.00000
    131      -6.5944      2.00000
    132      -6.4903      2.00000
    133      -6.4048      2.00000
    134      -6.3314      2.00000
    135      -6.2540      2.00000
    136      -6.1641      2.00000
    137      -6.0654      2.00000
    138      -6.0241      2.00000
    139      -5.9568      2.00000
    140      -5.8707      2.00000
    141      -5.7743      2.00000
    142      -5.7464      2.00000
    143      -5.6416      2.00000
    144      -5.5180      2.00000
    145      -5.4377      2.00000
    146      -5.3209      2.00000
    147      -5.2237      2.00000
    148      -5.1112      2.00000
    149      -5.1067      2.00000
    150      -4.9336      2.00000
    151      -4.8130      2.00000
    152      -4.7185      2.00000
    153      -4.6757      2.00000
    154      -4.5453      2.00000
    155      -4.4514      2.00000
    156      -4.4255      2.00000
    157      -4.3904      2.00000
    158      -4.3615      2.00000
    159      -4.3303      2.00000
    160      -4.2587      0.70065
    161      -4.2542      0.48324
    162      -4.1418      0.00000
    163      -3.7840      0.00000
    164      -3.4959      0.00000
    165      -3.2154      0.00000
    166      -3.1586      0.00000
    167      -3.0151      0.00000
    168      -2.9687      0.00000
    169      -2.8910      0.00000
    170      -2.7731      0.00000
    171      -2.6875      0.00000
    172      -2.6841      0.00000
    173      -2.5368      0.00000
    174      -2.4537      0.00000
    175      -2.2976      0.00000
    176      -2.2516      0.00000
    177      -2.2108      0.00000
    178      -2.0247      0.00000
    179      -1.9904      0.00000
    180      -1.9644      0.00000
    181      -1.8801      0.00000
    182      -1.7814      0.00000
    183      -1.7531      0.00000
    184      -1.7117      0.00000
    185      -1.5965      0.00000
    186      -1.5402      0.00000
    187      -1.5014      0.00000
    188      -1.3059      0.00000
    189      -1.2792      0.00000
    190      -1.2687      0.00000
    191      -1.1359      0.00000
    192      -1.0436      0.00000
    193      -1.0294      0.00000
    194      -0.9430      0.00000
    195      -0.8092      0.00000
    196      -0.7859      0.00000
    197      -0.7136      0.00000
    198      -0.6032      0.00000
    199      -0.5688      0.00000
    200      -0.5455      0.00000
    201      -0.4822      0.00000
    202      -0.3284      0.00000
    203      -0.3242      0.00000
    204      -0.3044      0.00000
    205      -0.2152      0.00000
    206      -0.1756      0.00000
    207      -0.0907      0.00000
    208      -0.0701      0.00000
    209       0.1184      0.00000
    210       0.1477      0.00000
    211       0.1692      0.00000
    212       0.3152      0.00000

 k-point     5 :       0.2000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -25.5012      2.00000
      2     -25.3533      2.00000
      3     -25.3334      2.00000
      4     -25.1636      2.00000
      5     -24.6943      2.00000
      6     -24.5088      2.00000
      7     -24.2987      2.00000
      8     -24.0472      2.00000
      9     -23.7952      2.00000
     10     -23.5655      2.00000
     11     -23.3284      2.00000
     12     -23.0865      2.00000
     13     -22.8479      2.00000
     14     -22.6104      2.00000
     15     -22.3714      2.00000
     16     -22.1327      2.00000
     17     -21.8947      2.00000
     18     -21.6559      2.00000
     19     -21.4168      2.00000
     20     -21.1800      2.00000
     21     -20.9425      2.00000
     22     -20.6989      2.00000
     23     -20.4617      2.00000
     24     -20.2371      2.00000
     25     -19.9861      2.00000
     26     -19.7156      2.00000
     27     -19.5340      2.00000
     28     -19.3544      2.00000
     29     -18.9080      2.00000
     30     -18.8684      2.00000
     31     -18.8191      2.00000
     32     -18.7120      2.00000
     33     -17.2161      2.00000
     34     -17.1055      2.00000
     35     -17.0547      2.00000
     36     -16.9038      2.00000
     37     -16.3223      2.00000
     38     -16.1897      2.00000
     39     -15.9914      2.00000
     40     -15.7505      2.00000
     41     -15.4693      2.00000
     42     -15.2496      2.00000
     43     -15.0164      2.00000
     44     -14.7734      2.00000
     45     -14.5320      2.00000
     46     -14.2961      2.00000
     47     -14.0574      2.00000
     48     -13.8181      2.00000
     49     -13.5799      2.00000
     50     -13.3414      2.00000
     51     -13.1024      2.00000
     52     -12.8653      2.00000
     53     -12.6275      2.00000
     54     -12.3848      2.00000
     55     -12.1477      2.00000
     56     -11.9983      2.00000
     57     -11.9385      2.00000
     58     -11.9206      2.00000
     59     -11.8107      2.00000
     60     -11.6837      2.00000
     61     -11.6703      2.00000
     62     -11.6479      2.00000
     63     -11.5711      2.00000
     64     -11.4105      2.00000
     65     -11.4069      2.00000
     66     -11.3866      2.00000
     67     -11.2120      2.00000
     68     -11.2009      2.00000
     69     -11.1743      2.00000
     70     -11.0829      2.00000
     71     -11.0224      2.00000
     72     -11.0195      2.00000
     73     -10.9963      2.00000
     74     -10.9035      2.00000
     75     -10.7221      2.00000
     76     -10.7060      2.00000
     77     -10.6392      2.00000
     78     -10.5861      2.00000
     79     -10.4724      2.00000
     80     -10.4500      2.00000
     81     -10.4036      2.00000
     82     -10.3508      2.00000
     83     -10.3203      2.00000
     84     -10.2313      2.00000
     85     -10.2193      2.00000
     86     -10.2085      2.00000
     87     -10.1594      2.00000
     88      -9.9950      2.00000
     89      -9.9771      2.00000
     90      -9.9227      2.00000
     91      -9.7534      2.00000
     92      -9.7364      2.00000
     93      -9.6827      2.00000
     94      -9.5141      2.00000
     95      -9.4954      2.00000
     96      -9.4443      2.00000
     97      -9.2761      2.00000
     98      -9.2576      2.00000
     99      -9.2054      2.00000
    100      -9.0374      2.00000
    101      -9.0195      2.00000
    102      -8.9667      2.00000
    103      -8.7984      2.00000
    104      -8.7804      2.00000
    105      -8.7280      2.00000
    106      -8.5599      2.00000
    107      -8.5420      2.00000
    108      -8.4896      2.00000
    109      -8.3214      2.00000
    110      -8.3037      2.00000
    111      -8.2511      2.00000
    112      -8.0828      2.00000
    113      -8.0643      2.00000
    114      -8.0121      2.00000
    115      -7.8444      2.00000
    116      -7.8263      2.00000
    117      -7.7738      2.00000
    118      -7.6062      2.00000
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    120      -7.5364      2.00000
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    122      -7.3488      2.00000
    123      -7.2969      2.00000
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    127      -6.8911      2.00000
    128      -6.8753      2.00000
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    139      -5.9378      2.00000
    140      -5.9269      2.00000
    141      -5.8632      2.00000
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    144      -5.6290      2.00000
    145      -5.4643      2.00000
    146      -5.4238      2.00000
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    148      -5.2001      2.00000
    149      -5.0848      2.00000
    150      -4.9397      2.00000
    151      -4.8662      2.00000
    152      -4.8235      2.00000
    153      -4.7414      2.00000
    154      -4.5890      2.00000
    155      -4.4422      2.00000
    156      -4.4182      2.00000
    157      -4.3810      2.00000
    158      -4.3665      2.00000
    159      -4.2865      1.88545
    160      -4.2748      1.55012
    161      -4.2395      0.08083
    162      -4.0283      0.00000
    163      -3.7298      0.00000
    164      -3.5268      0.00000
    165      -3.4352      0.00000
    166      -3.3375      0.00000
    167      -3.1770      0.00000
    168      -3.0963      0.00000
    169      -3.0515      0.00000
    170      -2.7348      0.00000
    171      -2.6223      0.00000
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    173      -2.3816      0.00000
    174      -2.3711      0.00000
    175      -2.3064      0.00000
    176      -2.1891      0.00000
    177      -2.1429      0.00000
    178      -2.0888      0.00000
    179      -1.9540      0.00000
    180      -1.9237      0.00000
    181      -1.8999      0.00000
    182      -1.6802      0.00000
    183      -1.6495      0.00000
    184      -1.6074      0.00000
    185      -1.5447      0.00000
    186      -1.4285      0.00000
    187      -1.4088      0.00000
    188      -1.3765      0.00000
    189      -1.2326      0.00000
    190      -1.1943      0.00000
    191      -1.1461      0.00000
    192      -0.9560      0.00000
    193      -0.9419      0.00000
    194      -0.9047      0.00000
    195      -0.8098      0.00000
    196      -0.7140      0.00000
    197      -0.6620      0.00000
    198      -0.5978      0.00000
    199      -0.4759      0.00000
    200      -0.4236      0.00000
    201      -0.3385      0.00000
    202      -0.2439      0.00000
    203      -0.2370      0.00000
    204      -0.1851      0.00000
    205      -0.1627      0.00000
    206       0.0007      0.00000
    207       0.0337      0.00000
    208       0.0543      0.00000
    209       0.1619      0.00000
    210       0.1811      0.00000
    211       0.2401      0.00000
    212       0.2920      0.00000

 k-point     6 :       0.4000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -25.4776      2.00000
      2     -25.3374      2.00000
      3     -25.3200      2.00000
      4     -25.1542      2.00000
      5     -24.6773      2.00000
      6     -24.4945      2.00000
      7     -24.2844      2.00000
      8     -24.0327      2.00000
      9     -23.7803      2.00000
     10     -23.5509      2.00000
     11     -23.3138      2.00000
     12     -23.0719      2.00000
     13     -22.8332      2.00000
     14     -22.5958      2.00000
     15     -22.3568      2.00000
     16     -22.1180      2.00000
     17     -21.8800      2.00000
     18     -21.6413      2.00000
     19     -21.4021      2.00000
     20     -21.1654      2.00000
     21     -20.9279      2.00000
     22     -20.6842      2.00000
     23     -20.4469      2.00000
     24     -20.2227      2.00000
     25     -19.9715      2.00000
     26     -19.7000      2.00000
     27     -19.5194      2.00000
     28     -19.3416      2.00000
     29     -18.8854      2.00000
     30     -18.8466      2.00000
     31     -18.8215      2.00000
     32     -18.7054      2.00000
     33     -17.1804      2.00000
     34     -17.0679      2.00000
     35     -17.0186      2.00000
     36     -16.8683      2.00000
     37     -16.2843      2.00000
     38     -16.1525      2.00000
     39     -15.9539      2.00000
     40     -15.7134      2.00000
     41     -15.4319      2.00000
     42     -15.2123      2.00000
     43     -14.9791      2.00000
     44     -14.7361      2.00000
     45     -14.4947      2.00000
     46     -14.2588      2.00000
     47     -14.0201      2.00000
     48     -13.7808      2.00000
     49     -13.5426      2.00000
     50     -13.3041      2.00000
     51     -13.0651      2.00000
     52     -12.8280      2.00000
     53     -12.5902      2.00000
     54     -12.3475      2.00000
     55     -12.1104      2.00000
     56     -11.9747      2.00000
     57     -11.9597      2.00000
     58     -11.8902      2.00000
     59     -11.8834      2.00000
     60     -11.8443      2.00000
     61     -11.7093      2.00000
     62     -11.6330      2.00000
     63     -11.6009      2.00000
     64     -11.5586      2.00000
     65     -11.4319      2.00000
     66     -11.3695      2.00000
     67     -11.3479      2.00000
     68     -11.2441      2.00000
     69     -11.1748      2.00000
     70     -11.1203      2.00000
     71     -11.0994      2.00000
     72     -11.0414      2.00000
     73     -10.9855      2.00000
     74     -10.8893      2.00000
     75     -10.8286      2.00000
     76     -10.8141      2.00000
     77     -10.6622      2.00000
     78     -10.5721      2.00000
     79     -10.5481      2.00000
     80     -10.5294      2.00000
     81     -10.4237      2.00000
     82     -10.3310      2.00000
     83     -10.3073      2.00000
     84     -10.2995      2.00000
     85     -10.2908      2.00000
     86     -10.1855      2.00000
     87     -10.1593      2.00000
     88     -10.0963      2.00000
     89     -10.0671      2.00000
     90      -9.9296      2.00000
     91      -9.8547      2.00000
     92      -9.8239      2.00000
     93      -9.6934      2.00000
     94      -9.6141      2.00000
     95      -9.5824      2.00000
     96      -9.4527      2.00000
     97      -9.3764      2.00000
     98      -9.3457      2.00000
     99      -9.2127      2.00000
    100      -9.1379      2.00000
    101      -9.1073      2.00000
    102      -8.9753      2.00000
    103      -8.8988      2.00000
    104      -8.8679      2.00000
    105      -8.7366      2.00000
    106      -8.6602      2.00000
    107      -8.6293      2.00000
    108      -8.4981      2.00000
    109      -8.4218      2.00000
    110      -8.3910      2.00000
    111      -8.2598      2.00000
    112      -8.1832      2.00000
    113      -8.1525      2.00000
    114      -8.0202      2.00000
    115      -7.9447      2.00000
    116      -7.9139      2.00000
    117      -7.7821      2.00000
    118      -7.7064      2.00000
    119      -7.6752      2.00000
    120      -7.5473      2.00000
    121      -7.4679      2.00000
    122      -7.4371      2.00000
    123      -7.3053      2.00000
    124      -7.2294      2.00000
    125      -7.1991      2.00000
    126      -7.0588      2.00000
    127      -6.9910      2.00000
    128      -6.9597      2.00000
    129      -6.8314      2.00000
    130      -6.7528      2.00000
    131      -6.7205      2.00000
    132      -6.6112      2.00000
    133      -6.5139      2.00000
    134      -6.4854      2.00000
    135      -6.3237      2.00000
    136      -6.2730      2.00000
    137      -6.2459      2.00000
    138      -6.0611      2.00000
    139      -6.0296      2.00000
    140      -5.9938      2.00000
    141      -5.8884      2.00000
    142      -5.7896      2.00000
    143      -5.7599      2.00000
    144      -5.6920      2.00000
    145      -5.5624      2.00000
    146      -5.5349      2.00000
    147      -5.3203      2.00000
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    150      -5.0114      2.00000
    151      -4.9630      2.00000
    152      -4.8943      2.00000
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    156      -4.4277      2.00000
    157      -4.4127      2.00000
    158      -4.3972      2.00000
    159      -4.3352      2.00000
    160      -4.3107      1.99902
    161      -4.2477      0.24536
    162      -4.0827      0.00000
    163      -3.9015      0.00000
    164      -3.6965      0.00000
    165      -3.5365      0.00000
    166      -3.4292      0.00000
    167      -3.3180      0.00000
    168      -3.1721      0.00000
    169      -2.8668      0.00000
    170      -2.8410      0.00000
    171      -2.6160      0.00000
    172      -2.5582      0.00000
    173      -2.4349      0.00000
    174      -2.3268      0.00000
    175      -2.2945      0.00000
    176      -2.0933      0.00000
    177      -2.0795      0.00000
    178      -1.9357      0.00000
    179      -1.8491      0.00000
    180      -1.7929      0.00000
    181      -1.6238      0.00000
    182      -1.6003      0.00000
    183      -1.5498      0.00000
    184      -1.3629      0.00000
    185      -1.3547      0.00000
    186      -1.3086      0.00000
    187      -1.2001      0.00000
    188      -1.1201      0.00000
    189      -1.0707      0.00000
    190      -0.9306      0.00000
    191      -0.8812      0.00000
    192      -0.8277      0.00000
    193      -0.6847      0.00000
    194      -0.6396      0.00000
    195      -0.5890      0.00000
    196      -0.5082      0.00000
    197      -0.4028      0.00000
    198      -0.3549      0.00000
    199      -0.3434      0.00000
    200      -0.1780      0.00000
    201      -0.1625      0.00000
    202      -0.1156      0.00000
    203      -0.1087      0.00000
    204       0.0742      0.00000
    205       0.0921      0.00000
    206       0.1279      0.00000
    207       0.1608      0.00000
    208       0.3139      0.00000
    209       0.3290      0.00000
    210       0.3658      0.00000
    211       0.5288      0.00000
    212       0.5522      0.00000

 k-point     7 :       0.0000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -25.5148      2.00000
      2     -25.3683      2.00000
      3     -25.3369      2.00000
      4     -25.1697      2.00000
      5     -24.7047      2.00000
      6     -24.5177      2.00000
      7     -24.3075      2.00000
      8     -24.0561      2.00000
      9     -23.8044      2.00000
     10     -23.5745      2.00000
     11     -23.3373      2.00000
     12     -23.0956      2.00000
     13     -22.8569      2.00000
     14     -22.6194      2.00000
     15     -22.3805      2.00000
     16     -22.1417      2.00000
     17     -21.9037      2.00000
     18     -21.6649      2.00000
     19     -21.4258      2.00000
     20     -21.1890      2.00000
     21     -20.9514      2.00000
     22     -20.7079      2.00000
     23     -20.4707      2.00000
     24     -20.2459      2.00000
     25     -19.9950      2.00000
     26     -19.7253      2.00000
     27     -19.5430      2.00000
     28     -19.3623      2.00000
     29     -18.9197      2.00000
     30     -18.8825      2.00000
     31     -18.8186      2.00000
     32     -18.7165      2.00000
     33     -17.2381      2.00000
     34     -17.1281      2.00000
     35     -17.0769      2.00000
     36     -16.9251      2.00000
     37     -16.3454      2.00000
     38     -16.2123      2.00000
     39     -16.0140      2.00000
     40     -15.7729      2.00000
     41     -15.4919      2.00000
     42     -15.2721      2.00000
     43     -15.0390      2.00000
     44     -14.7960      2.00000
     45     -14.5546      2.00000
     46     -14.3186      2.00000
     47     -14.0800      2.00000
     48     -13.8407      2.00000
     49     -13.6025      2.00000
     50     -13.3640      2.00000
     51     -13.1250      2.00000
     52     -12.8879      2.00000
     53     -12.6500      2.00000
     54     -12.4074      2.00000
     55     -12.1703      2.00000
     56     -12.0490      2.00000
     57     -11.9451      2.00000
     58     -11.9431      2.00000
     59     -11.8210      2.00000
     60     -11.6929      2.00000
     61     -11.6351      2.00000
     62     -11.5786      2.00000
     63     -11.4296      2.00000
     64     -11.4271      2.00000
     65     -11.3962      2.00000
     66     -11.2345      2.00000
     67     -11.2338      2.00000
     68     -11.1966      2.00000
     69     -11.0976      2.00000
     70     -11.0665      2.00000
     71     -11.0447      2.00000
     72     -11.0128      2.00000
     73     -10.9036      2.00000
     74     -10.9024      2.00000
     75     -10.7413      2.00000
     76     -10.6513      2.00000
     77     -10.6091      2.00000
     78     -10.5152      2.00000
     79     -10.4829      2.00000
     80     -10.4136      2.00000
     81     -10.3750      2.00000
     82     -10.3401      2.00000
     83     -10.3002      2.00000
     84     -10.2396      2.00000
     85     -10.2307      2.00000
     86     -10.1668      2.00000
     87     -10.0827      2.00000
     88     -10.0011      2.00000
     89      -9.9290      2.00000
     90      -9.8363      2.00000
     91      -9.7625      2.00000
     92      -9.6907      2.00000
     93      -9.5894      2.00000
     94      -9.5205      2.00000
     95      -9.4515      2.00000
     96      -9.3554      2.00000
     97      -9.2819      2.00000
     98      -9.2126      2.00000
     99      -9.1181      2.00000
    100      -9.0443      2.00000
    101      -8.9740      2.00000
    102      -8.8775      2.00000
    103      -8.8053      2.00000
    104      -8.7354      2.00000
    105      -8.6388      2.00000
    106      -8.5668      2.00000
    107      -8.4969      2.00000
    108      -8.4008      2.00000
    109      -8.3285      2.00000
    110      -8.2584      2.00000
    111      -8.1620      2.00000
    112      -8.0892      2.00000
    113      -8.0194      2.00000
    114      -7.9234      2.00000
    115      -7.8511      2.00000
    116      -7.7811      2.00000
    117      -7.6852      2.00000
    118      -7.6149      2.00000
    119      -7.5441      2.00000
    120      -7.4465      2.00000
    121      -7.3738      2.00000
    122      -7.3041      2.00000
    123      -7.2077      2.00000
    124      -7.1310      2.00000
    125      -7.0622      2.00000
    126      -6.9705      2.00000
    127      -6.8995      2.00000
    128      -6.8286      2.00000
    129      -6.7323      2.00000
    130      -6.6731      2.00000
    131      -6.5954      2.00000
    132      -6.4904      2.00000
    133      -6.4046      2.00000
    134      -6.3326      2.00000
    135      -6.2540      2.00000
    136      -6.1611      2.00000
    137      -6.0700      2.00000
    138      -6.0238      2.00000
    139      -5.9507      2.00000
    140      -5.8728      2.00000
    141      -5.7745      2.00000
    142      -5.7473      2.00000
    143      -5.6407      2.00000
    144      -5.5192      2.00000
    145      -5.4421      2.00000
    146      -5.3192      2.00000
    147      -5.2126      2.00000
    148      -5.1247      2.00000
    149      -5.1115      2.00000
    150      -4.8954      2.00000
    151      -4.8493      2.00000
    152      -4.7094      2.00000
    153      -4.6728      2.00000
    154      -4.5580      2.00000
    155      -4.4884      2.00000
    156      -4.4517      2.00000
    157      -4.3866      2.00000
    158      -4.3424      2.00000
    159      -4.3318      2.00000
    160      -4.2789      1.70319
    161      -4.2469      0.22231
    162      -3.9847      0.00000
    163      -3.8488      0.00000
    164      -3.5079      0.00000
    165      -3.1831      0.00000
    166      -3.1517      0.00000
    167      -3.1277      0.00000
    168      -2.9918      0.00000
    169      -2.8755      0.00000
    170      -2.7952      0.00000
    171      -2.6885      0.00000
    172      -2.5986      0.00000
    173      -2.4811      0.00000
    174      -2.4246      0.00000
    175      -2.2695      0.00000
    176      -2.2506      0.00000
    177      -2.2114      0.00000
    178      -2.1403      0.00000
    179      -2.0101      0.00000
    180      -1.9903      0.00000
    181      -1.9596      0.00000
    182      -1.7799      0.00000
    183      -1.7720      0.00000
    184      -1.7365      0.00000
    185      -1.6135      0.00000
    186      -1.5405      0.00000
    187      -1.4996      0.00000
    188      -1.4415      0.00000
    189      -1.2790      0.00000
    190      -1.2670      0.00000
    191      -1.0913      0.00000
    192      -1.0433      0.00000
    193      -1.0236      0.00000
    194      -0.9059      0.00000
    195      -0.8091      0.00000
    196      -0.7812      0.00000
    197      -0.6627      0.00000
    198      -0.5688      0.00000
    199      -0.5546      0.00000
    200      -0.5348      0.00000
    201      -0.3456      0.00000
    202      -0.3283      0.00000
    203      -0.3046      0.00000
    204      -0.1514      0.00000
    205      -0.0906      0.00000
    206      -0.0708      0.00000
    207      -0.0525      0.00000
    208       0.0538      0.00000
    209       0.1477      0.00000
    210       0.1730      0.00000
    211       0.2077      0.00000
    212       0.3188      0.00000

 k-point     8 :       0.2000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -25.5009      2.00000
      2     -25.3559      2.00000
      3     -25.3310      2.00000
      4     -25.1637      2.00000
      5     -24.6943      2.00000
      6     -24.5089      2.00000
      7     -24.2987      2.00000
      8     -24.0472      2.00000
      9     -23.7952      2.00000
     10     -23.5655      2.00000
     11     -23.3284      2.00000
     12     -23.0865      2.00000
     13     -22.8479      2.00000
     14     -22.6104      2.00000
     15     -22.3714      2.00000
     16     -22.1327      2.00000
     17     -21.8947      2.00000
     18     -21.6559      2.00000
     19     -21.4168      2.00000
     20     -21.1800      2.00000
     21     -20.9425      2.00000
     22     -20.6989      2.00000
     23     -20.4617      2.00000
     24     -20.2371      2.00000
     25     -19.9861      2.00000
     26     -19.7156      2.00000
     27     -19.5340      2.00000
     28     -19.3544      2.00000
     29     -18.9071      2.00000
     30     -18.8703      2.00000
     31     -18.8179      2.00000
     32     -18.7122      2.00000
     33     -17.2162      2.00000
     34     -17.1054      2.00000
     35     -17.0548      2.00000
     36     -16.9038      2.00000
     37     -16.3224      2.00000
     38     -16.1897      2.00000
     39     -15.9914      2.00000
     40     -15.7505      2.00000
     41     -15.4693      2.00000
     42     -15.2495      2.00000
     43     -15.0164      2.00000
     44     -14.7734      2.00000
     45     -14.5320      2.00000
     46     -14.2960      2.00000
     47     -14.0574      2.00000
     48     -13.8181      2.00000
     49     -13.5799      2.00000
     50     -13.3414      2.00000
     51     -13.1023      2.00000
     52     -12.8653      2.00000
     53     -12.6274      2.00000
     54     -12.3848      2.00000
     55     -12.1477      2.00000
     56     -11.9987      2.00000
     57     -11.9263      2.00000
     58     -11.9206      2.00000
     59     -11.8127      2.00000
     60     -11.6961      2.00000
     61     -11.6703      2.00000
     62     -11.6670      2.00000
     63     -11.6009      2.00000
     64     -11.4069      2.00000
     65     -11.3432      2.00000
     66     -11.3247      2.00000
     67     -11.2514      2.00000
     68     -11.2162      2.00000
     69     -11.2120      2.00000
     70     -11.0730      2.00000
     71     -11.0224      2.00000
     72     -11.0210      2.00000
     73     -10.9886      2.00000
     74     -10.9049      2.00000
     75     -10.7296      2.00000
     76     -10.7002      2.00000
     77     -10.6447      2.00000
     78     -10.5861      2.00000
     79     -10.4648      2.00000
     80     -10.4447      2.00000
     81     -10.4013      2.00000
     82     -10.3511      2.00000
     83     -10.3198      2.00000
     84     -10.2373      2.00000
     85     -10.2193      2.00000
     86     -10.2134      2.00000
     87     -10.1552      2.00000
     88      -9.9990      2.00000
     89      -9.9772      2.00000
     90      -9.9210      2.00000
     91      -9.7544      2.00000
     92      -9.7359      2.00000
     93      -9.6804      2.00000
     94      -9.5149      2.00000
     95      -9.4961      2.00000
     96      -9.4421      2.00000
     97      -9.2784      2.00000
     98      -9.2586      2.00000
     99      -9.2030      2.00000
    100      -9.0393      2.00000
    101      -9.0200      2.00000
    102      -8.9644      2.00000
    103      -8.8000      2.00000
    104      -8.7809      2.00000
    105      -8.7257      2.00000
    106      -8.5617      2.00000
    107      -8.5427      2.00000
    108      -8.4872      2.00000
    109      -8.3233      2.00000
    110      -8.3044      2.00000
    111      -8.2487      2.00000
    112      -8.0845      2.00000
    113      -8.0649      2.00000
    114      -8.0098      2.00000
    115      -7.8462      2.00000
    116      -7.8269      2.00000
    117      -7.7715      2.00000
    118      -7.6080      2.00000
    119      -7.5909      2.00000
    120      -7.5341      2.00000
    121      -7.3691      2.00000
    122      -7.3495      2.00000
    123      -7.2946      2.00000
    124      -7.1307      2.00000
    125      -7.1063      2.00000
    126      -7.0533      2.00000
    127      -6.8930      2.00000
    128      -6.8760      2.00000
    129      -6.8184      2.00000
    130      -6.6591      2.00000
    131      -6.6452      2.00000
    132      -6.5837      2.00000
    133      -6.4145      2.00000
    134      -6.3778      2.00000
    135      -6.3273      2.00000
    136      -6.1789      2.00000
    137      -6.1379      2.00000
    138      -6.0616      2.00000
    139      -5.9395      2.00000
    140      -5.9291      2.00000
    141      -5.8600      2.00000
    142      -5.7334      2.00000
    143      -5.6800      2.00000
    144      -5.6253      2.00000
    145      -5.4664      2.00000
    146      -5.4216      2.00000
    147      -5.2504      2.00000
    148      -5.1982      2.00000
    149      -5.0761      2.00000
    150      -4.9318      2.00000
    151      -4.8896      2.00000
    152      -4.8069      2.00000
    153      -4.7349      2.00000
    154      -4.5994      2.00000
    155      -4.4375      2.00000
    156      -4.4205      2.00000
    157      -4.3961      2.00000
    158      -4.3606      2.00000
    159      -4.2875      1.90069
    160      -4.2675      1.18975
    161      -4.2627      0.92018
    162      -3.9521      0.00000
    163      -3.7888      0.00000
    164      -3.5358      0.00000
    165      -3.4393      0.00000
    166      -3.3228      0.00000
    167      -3.1364      0.00000
    168      -3.0815      0.00000
    169      -3.0219      0.00000
    170      -2.8494      0.00000
    171      -2.6606      0.00000
    172      -2.5874      0.00000
    173      -2.3979      0.00000
    174      -2.3420      0.00000
    175      -2.2296      0.00000
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    177      -2.1217      0.00000
    178      -2.0415      0.00000
    179      -1.9497      0.00000
    180      -1.8832      0.00000
    181      -1.8763      0.00000
    182      -1.7859      0.00000
    183      -1.6915      0.00000
    184      -1.6187      0.00000
    185      -1.5875      0.00000
    186      -1.5134      0.00000
    187      -1.4459      0.00000
    188      -1.3600      0.00000
    189      -1.3180      0.00000
    190      -1.2142      0.00000
    191      -1.1278      0.00000
    192      -1.0972      0.00000
    193      -0.9750      0.00000
    194      -0.8872      0.00000
    195      -0.7347      0.00000
    196      -0.7295      0.00000
    197      -0.6436      0.00000
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    199      -0.4955      0.00000
    200      -0.4049      0.00000
    201      -0.3299      0.00000
    202      -0.2573      0.00000
    203      -0.1666      0.00000
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    205      -0.0478      0.00000
    206      -0.0180      0.00000
    207       0.0723      0.00000
    208       0.2185      0.00000
    209       0.2311      0.00000
    210       0.3088      0.00000
    211       0.3209      0.00000
    212       0.4532      0.00000

 k-point     9 :       0.4000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -25.4775      2.00000
      2     -25.3376      2.00000
      3     -25.3198      2.00000
      4     -25.1542      2.00000
      5     -24.6773      2.00000
      6     -24.4945      2.00000
      7     -24.2844      2.00000
      8     -24.0327      2.00000
      9     -23.7803      2.00000
     10     -23.5509      2.00000
     11     -23.3138      2.00000
     12     -23.0719      2.00000
     13     -22.8332      2.00000
     14     -22.5958      2.00000
     15     -22.3568      2.00000
     16     -22.1180      2.00000
     17     -21.8800      2.00000
     18     -21.6413      2.00000
     19     -21.4021      2.00000
     20     -21.1654      2.00000
     21     -20.9279      2.00000
     22     -20.6842      2.00000
     23     -20.4469      2.00000
     24     -20.2227      2.00000
     25     -19.9715      2.00000
     26     -19.7000      2.00000
     27     -19.5194      2.00000
     28     -19.3416      2.00000
     29     -18.8854      2.00000
     30     -18.8467      2.00000
     31     -18.8215      2.00000
     32     -18.7054      2.00000
     33     -17.1805      2.00000
     34     -17.0682      2.00000
     35     -17.0183      2.00000
     36     -16.8682      2.00000
     37     -16.2843      2.00000
     38     -16.1525      2.00000
     39     -15.9539      2.00000
     40     -15.7134      2.00000
     41     -15.4319      2.00000
     42     -15.2123      2.00000
     43     -14.9791      2.00000
     44     -14.7361      2.00000
     45     -14.4947      2.00000
     46     -14.2588      2.00000
     47     -14.0201      2.00000
     48     -13.7808      2.00000
     49     -13.5426      2.00000
     50     -13.3041      2.00000
     51     -13.0651      2.00000
     52     -12.8280      2.00000
     53     -12.5902      2.00000
     54     -12.3475      2.00000
     55     -12.1104      2.00000
     56     -11.9688      2.00000
     57     -11.9528      2.00000
     58     -11.8834      2.00000
     59     -11.8587      2.00000
     60     -11.8441      2.00000
     61     -11.7358      2.00000
     62     -11.6330      2.00000
     63     -11.6249      2.00000
     64     -11.5626      2.00000
     65     -11.4872      2.00000
     66     -11.3695      2.00000
     67     -11.2884      2.00000
     68     -11.2300      2.00000
     69     -11.1748      2.00000
     70     -11.1203      2.00000
     71     -11.1085      2.00000
     72     -11.0343      2.00000
     73     -10.9855      2.00000
     74     -10.8941      2.00000
     75     -10.8285      2.00000
     76     -10.8077      2.00000
     77     -10.6733      2.00000
     78     -10.5709      2.00000
     79     -10.5480      2.00000
     80     -10.5382      2.00000
     81     -10.4271      2.00000
     82     -10.3203      2.00000
     83     -10.3075      2.00000
     84     -10.2945      2.00000
     85     -10.2906      2.00000
     86     -10.1857      2.00000
     87     -10.1682      2.00000
     88     -10.0912      2.00000
     89     -10.0602      2.00000
     90      -9.9387      2.00000
     91      -9.8515      2.00000
     92      -9.8210      2.00000
     93      -9.7018      2.00000
     94      -9.6091      2.00000
     95      -9.5795      2.00000
     96      -9.4607      2.00000
     97      -9.3709      2.00000
     98      -9.3414      2.00000
     99      -9.2214      2.00000
    100      -9.1332      2.00000
    101      -9.1033      2.00000
    102      -8.9838      2.00000
    103      -8.8942      2.00000
    104      -8.8643      2.00000
    105      -8.7450      2.00000
    106      -8.6553      2.00000
    107      -8.6255      2.00000
    108      -8.5066      2.00000
    109      -8.4169      2.00000
    110      -8.3871      2.00000
    111      -8.2684      2.00000
    112      -8.1784      2.00000
    113      -8.1487      2.00000
    114      -8.0286      2.00000
    115      -7.9399      2.00000
    116      -7.9100      2.00000
    117      -7.7906      2.00000
    118      -7.7014      2.00000
    119      -7.6713      2.00000
    120      -7.5560      2.00000
    121      -7.4629      2.00000
    122      -7.4335      2.00000
    123      -7.3136      2.00000
    124      -7.2247      2.00000
    125      -7.1954      2.00000
    126      -7.0671      2.00000
    127      -6.9863      2.00000
    128      -6.9551      2.00000
    129      -6.8404      2.00000
    130      -6.7475      2.00000
    131      -6.7165      2.00000
    132      -6.6201      2.00000
    133      -6.5094      2.00000
    134      -6.4835      2.00000
    135      -6.3298      2.00000
    136      -6.2705      2.00000
    137      -6.2408      2.00000
    138      -6.0677      2.00000
    139      -6.0293      2.00000
    140      -5.9836      2.00000
    141      -5.9019      2.00000
    142      -5.7851      2.00000
    143      -5.7571      2.00000
    144      -5.6994      2.00000
    145      -5.5559      2.00000
    146      -5.5367      2.00000
    147      -5.3125      2.00000
    148      -5.2887      2.00000
    149      -5.1094      2.00000
    150      -5.0033      2.00000
    151      -4.9549      2.00000
    152      -4.9166      2.00000
    153      -4.7915      2.00000
    154      -4.5977      2.00000
    155      -4.4912      2.00000
    156      -4.4298      2.00000
    157      -4.4026      2.00000
    158      -4.3963      2.00000
    159      -4.3363      2.00000
    160      -4.3265      1.99999
    161      -4.2620      0.88169
    162      -4.0961      0.00000
    163      -3.8541      0.00000
    164      -3.7188      0.00000
    165      -3.5419      0.00000
    166      -3.4240      0.00000
    167      -3.3237      0.00000
    168      -3.1495      0.00000
    169      -2.9239      0.00000
    170      -2.8276      0.00000
    171      -2.6123      0.00000
    172      -2.5539      0.00000
    173      -2.3975      0.00000
    174      -2.3074      0.00000
    175      -2.2428      0.00000
    176      -2.1452      0.00000
    177      -2.0793      0.00000
    178      -2.0180      0.00000
    179      -1.8642      0.00000
    180      -1.7892      0.00000
    181      -1.6165      0.00000
    182      -1.5927      0.00000
    183      -1.5294      0.00000
    184      -1.3921      0.00000
    185      -1.3497      0.00000
    186      -1.2849      0.00000
    187      -1.1431      0.00000
    188      -1.0847      0.00000
    189      -1.0497      0.00000
    190      -0.9001      0.00000
    191      -0.8757      0.00000
    192      -0.8113      0.00000
    193      -0.7545      0.00000
    194      -0.6604      0.00000
    195      -0.5712      0.00000
    196      -0.5632      0.00000
    197      -0.4314      0.00000
    198      -0.4184      0.00000
    199      -0.3328      0.00000
    200      -0.2839      0.00000
    201      -0.1841      0.00000
    202      -0.1065      0.00000
    203      -0.0872      0.00000
    204      -0.0161      0.00000
    205       0.0559      0.00000
    206       0.1433      0.00000
    207       0.1749      0.00000
    208       0.2558      0.00000
    209       0.2943      0.00000
    210       0.3853      0.00000
    211       0.5128      0.00000
    212       0.5319      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
 10.499  13.969   0.002  -0.002   0.000  -0.007   0.012   0.000
 13.969  18.584   0.002  -0.003  -0.000  -0.010   0.015   0.000
  0.002   0.002  -4.580   0.012  -0.000   8.955  -0.019   0.000
 -0.002  -0.003   0.012  -4.603   0.000  -0.019   8.991  -0.000
  0.000  -0.000  -0.000   0.000  -4.575   0.000  -0.000   8.948
 -0.007  -0.010   8.955  -0.019   0.000 -19.660   0.029  -0.000
  0.012   0.015  -0.019   8.991  -0.000   0.029 -19.716   0.000
  0.000   0.000   0.000  -0.000   8.948  -0.000   0.000 -19.650
 total augmentation occupancy for first ion, spin component:           1
  8.618  -3.875   0.499  -1.078   0.000   0.091  -0.202   0.000
 -3.875   1.863  -0.315   0.663   0.000  -0.055   0.122   0.000
  0.499  -0.315   1.406  -0.415   0.000   0.102  -0.064   0.000
 -1.078   0.663  -0.415   2.129   0.000  -0.065   0.218   0.000
  0.000   0.000   0.000   0.000   1.210   0.000   0.000   0.073
  0.091  -0.055   0.102  -0.065   0.000   0.009  -0.009   0.000
 -0.202   0.122  -0.064   0.218   0.000  -0.009   0.026   0.000
  0.000   0.000   0.000   0.000   0.073   0.000   0.000   0.004


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


    CHARGE:  cpu time      7.8227: real time      7.8800
    FORLOC:  cpu time      0.6083: real time      0.6111
    FORNL :  cpu time     49.2888: real time     49.7210
    STRESS:  cpu time    283.9746: real time    286.4771
    FORCOR:  cpu time      1.8511: real time      1.8646
    FORHAR:  cpu time      0.9690: real time      0.9753
    MIXING:  cpu time      0.0523: real time      0.0527
    OFIELD:  cpu time      0.0003: real time      0.0005

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

         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)   -6.18745

 E6    (eV) :    -4.6241
 E8    (eV) :    -1.5633
 % E8        : 25.27
    FORVDW:  cpu time      0.7709: real time      0.7758

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   149.20173   149.20173   149.20173
  Ewald  437822.67964439419.60539************     0.00000 -3581.05298    -0.00000
  Hartree443309.09270443694.57444************     0.00000 -1035.09605    -0.00000
  E(xc)   -1252.15197 -1243.75749 -1213.01610     0.00000   -17.21046     0.00000
  Local  ************************876854.38098     0.00000  4205.35254    -0.00000
  n-local  -443.15333  -471.94168  -587.46619     0.17183    64.19515     0.04977
  augment    18.15331    18.02893    17.21014    -0.00000     0.45263    -0.00000
  Kinetic  5596.86336  5436.30353  4791.38427    -0.73081   359.47635    -0.25942
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -7.95583    -7.59028    -6.60518     0.00000    -0.28918     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.85570     1.64671     8.97669     0.00000    -4.17200     0.00000
  in kB      -0.44867     0.86343     4.70680     0.00000    -2.18753     0.00000
  external pressure =        1.71 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     3055.63
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000 10.417847981  0.000000000     0.000000000  0.095989114  0.042844763
     0.000000000-32.577735724 72.986936448     0.000000000  0.000000000  0.013701082

  length of vectors
     4.018630062 10.417847981 79.927478110     0.248841019  0.105117000  0.013701082


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.143E-15 0.375E+02 -.153E+04   0.308E-14 -.401E+02 0.153E+04   -.106E-18 0.220E+01 -.356E+01   0.747E-14 -.127E-02 -.436E-02
   0.352E-13 0.771E+02 -.142E+04   -.663E-14 -.789E+02 0.142E+04   0.179E-18 0.184E+01 -.412E+01   0.110E-13 0.139E-03 -.826E-02
   0.272E-14 0.563E+02 -.111E+04   0.872E-14 -.586E+02 0.112E+04   -.104E-19 0.251E+01 -.551E+01   0.582E-14 -.190E-03 -.109E-01
   -.893E-15 0.542E+02 0.678E+03   0.128E-13 -.565E+02 -.672E+03   0.150E-19 0.251E+01 -.554E+01   0.753E-14 0.997E-03 -.975E-02
   0.372E-14 0.546E+02 -.514E+03   0.631E-14 -.570E+02 0.520E+03   0.113E-21 0.251E+01 -.555E+01   0.298E-14 -.406E-04 -.897E-02
   0.844E-15 0.548E+02 0.480E+03   0.739E-14 -.571E+02 -.474E+03   -.782E-20 0.251E+01 -.555E+01   -.557E-14 -.472E-03 -.695E-02
   0.391E-13 0.548E+02 0.182E+03   -.328E-14 -.571E+02 -.176E+03   -.275E-20 0.251E+01 -.555E+01   -.120E-13 -.162E-03 -.616E-02
   -.659E-15 0.548E+02 0.281E+03   0.673E-14 -.571E+02 -.275E+03   0.891E-20 0.251E+01 -.555E+01   -.890E-15 0.438E-04 -.611E-02
   0.376E-13 0.547E+02 -.172E+02   0.233E-14 -.571E+02 0.229E+02   -.479E-20 0.251E+01 -.555E+01   -.251E-13 -.388E-05 -.663E-02
   0.506E-13 0.553E+02 0.579E+03   0.861E-15 -.577E+02 -.573E+03   -.127E-19 0.252E+01 -.557E+01   -.245E-13 0.145E-03 -.749E-02
   0.550E-13 0.494E+02 -.121E+04   0.774E-14 -.517E+02 0.122E+04   0.213E-20 0.253E+01 -.555E+01   -.121E-13 -.111E-02 -.101E-01
   -.186E-14 0.547E+02 0.823E+02   -.147E-14 -.571E+02 -.765E+02   0.855E-20 0.251E+01 -.555E+01   0.646E-14 0.209E-04 -.647E-02
   0.433E-13 0.547E+02 -.216E+03   0.699E-14 -.571E+02 0.222E+03   -.730E-20 0.251E+01 -.555E+01   -.938E-14 -.501E-04 -.766E-02
   0.207E-14 0.550E+02 -.713E+03   0.713E-14 -.574E+02 0.719E+03   -.622E-20 0.251E+01 -.554E+01   0.538E-14 0.108E-03 -.965E-02
   0.586E-13 0.560E+02 -.101E+04   0.277E-14 -.584E+02 0.102E+04   -.128E-19 0.248E+01 -.550E+01   -.855E-14 0.448E-03 -.102E-01
   -.145E-15 0.547E+02 -.117E+03   0.260E-16 -.571E+02 0.122E+03   0.447E-20 0.251E+01 -.555E+01   0.280E-14 -.473E-04 -.716E-02
   0.397E-13 0.548E+02 -.415E+03   0.763E-14 -.571E+02 0.421E+03   -.142E-22 0.251E+01 -.555E+01   -.125E-13 -.384E-04 -.857E-02
   0.160E-14 0.547E+02 -.315E+03   0.297E-14 -.571E+02 0.321E+03   0.276E-20 0.251E+01 -.555E+01   0.337E-14 -.697E-04 -.817E-02
   0.371E-13 0.547E+02 -.613E+03   0.276E-14 -.571E+02 0.619E+03   -.708E-20 0.251E+01 -.555E+01   -.572E-14 -.590E-04 -.909E-02
   -.414E-14 0.539E+02 -.911E+03   0.644E-14 -.563E+02 0.917E+03   0.644E-20 0.252E+01 -.557E+01   -.693E-14 -.535E-04 -.980E-02
   -.319E-14 0.577E+02 0.879E+03   0.649E-14 -.601E+02 -.873E+03   0.486E-19 0.255E+01 -.559E+01   -.839E-14 -.172E-03 -.948E-02
   0.395E-13 0.546E+02 0.380E+03   0.384E-14 -.569E+02 -.375E+03   -.868E-20 0.251E+01 -.555E+01   -.302E-13 0.238E-03 -.672E-02
   -.395E-14 0.783E+02 0.126E+04   0.690E-14 -.807E+02 -.125E+04   0.989E-18 0.199E+01 -.566E+01   -.181E-14 0.680E-02 -.601E-02
   0.261E-13 0.328E+02 0.132E+04   0.494E-16 -.359E+02 -.131E+04   -.104E-18 0.233E+01 -.533E+01   -.268E-13 0.100E-01 -.180E-01
   0.395E-13 0.243E+02 -.158E+04   0.150E-14 -.270E+02 0.158E+04   0.134E-19 0.220E+01 -.352E+01   -.881E-14 0.233E-02 -.503E-02
   0.339E-13 0.535E+02 0.780E+03   0.305E-14 -.558E+02 -.774E+03   -.760E-20 0.250E+01 -.552E+01   -.149E-13 -.139E-02 -.103E-01
   -.644E-14 0.423E+02 0.108E+04   0.705E-14 -.448E+02 -.107E+04   0.152E-18 0.246E+01 -.517E+01   -.101E-13 0.126E-02 -.202E-01
   0.445E-13 0.546E+02 -.813E+03   0.300E-14 -.570E+02 0.819E+03   -.775E-20 0.252E+01 -.555E+01   -.103E-13 -.291E-03 -.974E-02
   0.341E-13 0.625E+02 0.119E+04   0.384E-14 -.648E+02 -.118E+04   0.175E-18 0.203E+01 -.534E+01   -.151E-13 -.872E-02 -.165E-02
   0.459E-13 0.561E+02 0.971E+03   0.318E-14 -.585E+02 -.965E+03   -.199E-19 0.256E+01 -.562E+01   -.227E-13 0.351E-02 -.111E-01
   -.128E-14 0.541E+02 -.130E+04   0.603E-14 -.565E+02 0.131E+04   0.321E-20 0.256E+01 -.569E+01   0.405E-14 0.123E-02 -.995E-02
   0.814E-15 0.889E+02 -.161E+04   0.331E-14 -.909E+02 0.161E+04   -.355E-18 0.118E+01 -.297E+01   -.570E-14 -.372E-02 0.260E-02
   0.609E-14 0.136E+02 0.272E+03   0.134E-14 -.160E+02 -.266E+03   -.454E-21 0.246E+01 -.548E+01   -.212E-14 -.180E-02 -.161E-02
   0.116E-14 0.270E+02 -.411E+03   -.405E-15 -.292E+02 0.416E+03   0.216E-19 0.242E+01 -.536E+01   -.280E-14 -.128E-02 0.162E-02
   0.159E-15 0.134E+02 -.436E+01   -.242E-17 -.157E+02 0.964E+01   -.674E-21 0.246E+01 -.548E+01   0.267E-15 0.433E-05 -.169E-02
   0.396E-14 0.134E+02 -.789E+02   -.931E-15 -.157E+02 0.842E+02   0.417E-21 0.246E+01 -.548E+01   -.105E-14 0.112E-04 -.208E-02
   0.517E-14 0.856E+01 -.414E+03   -.129E-14 -.107E+02 0.419E+03   0.997E-19 0.246E+01 -.538E+01   -.715E-15 0.432E-03 -.434E-03
   0.559E-14 0.109E+02 0.311E+03   -.385E-15 -.133E+02 -.305E+03   -.804E-21 0.247E+01 -.551E+01   -.446E-14 0.318E-02 -.575E-02
   -.297E-16 0.134E+02 -.541E+02   -.112E-14 -.157E+02 0.594E+02   -.193E-21 0.246E+01 -.548E+01   0.211E-15 -.119E-05 -.193E-02
   0.497E-14 0.134E+02 -.129E+03   0.472E-15 -.157E+02 0.134E+03   -.195E-21 0.246E+01 -.548E+01   -.143E-14 0.130E-04 -.229E-02
   0.776E-14 0.141E+02 -.277E+03   -.806E-15 -.164E+02 0.283E+03   -.971E-22 0.246E+01 -.548E+01   0.110E-14 0.178E-03 -.265E-02
   0.186E-15 0.135E+02 -.203E+03   -.320E-14 -.158E+02 0.209E+03   0.389E-21 0.246E+01 -.548E+01   0.200E-14 0.434E-04 -.251E-02
   -.221E-15 0.987E+01 -.408E+03   -.106E-14 -.120E+02 0.413E+03   -.433E-19 0.244E+01 -.541E+01   0.153E-14 -.166E-03 -.260E-03
   -.469E-15 0.140E+02 -.348E+03   -.246E-14 -.163E+02 0.353E+03   0.703E-20 0.246E+01 -.548E+01   0.110E-14 0.505E-03 -.256E-02
   0.636E-14 0.134E+02 -.292E+02   -.720E-15 -.157E+02 0.345E+02   0.618E-21 0.246E+01 -.548E+01   -.404E-14 -.701E-06 -.180E-02
   0.281E-14 0.256E+02 -.387E+03   -.219E-14 -.278E+02 0.392E+03   0.185E-19 0.241E+01 -.541E+01   0.143E-14 -.135E-03 -.115E-02
   0.624E-14 0.131E+02 0.170E+03   -.297E-14 -.155E+02 -.164E+03   0.288E-21 0.246E+01 -.548E+01   -.381E-14 -.172E-03 -.231E-02
   -.803E-15 0.137E+02 -.304E+03   -.680E-15 -.160E+02 0.309E+03   -.358E-21 0.246E+01 -.548E+01   0.148E-14 -.626E-04 -.281E-02
   0.354E-15 0.119E+02 0.244E+03   -.161E-14 -.142E+02 -.239E+03   -.959E-20 0.245E+01 -.547E+01   -.147E-14 0.269E-03 -.389E-02
   -.160E-14 0.137E+02 0.195E+03   -.334E-14 -.161E+02 -.189E+03   0.879E-22 0.246E+01 -.548E+01   -.161E-14 -.213E-03 -.216E-02
   0.641E-14 0.134E+02 0.120E+03   -.910E-15 -.158E+02 -.115E+03   -.724E-21 0.246E+01 -.548E+01   -.408E-14 -.575E-04 -.162E-02
   0.326E-15 0.133E+02 -.153E+03   -.146E-14 -.157E+02 0.159E+03   0.676E-22 0.246E+01 -.548E+01   0.112E-14 -.131E-04 -.232E-02
   -.582E-15 0.134E+02 -.104E+03   -.797E-15 -.157E+02 0.109E+03   -.133E-21 0.246E+01 -.548E+01   0.109E-14 -.112E-04 -.218E-02
   0.555E-16 0.133E+02 0.145E+03   -.153E-14 -.157E+02 -.139E+03   -.526E-21 0.246E+01 -.548E+01   -.192E-14 0.164E-03 -.204E-02
   0.600E-14 0.133E+02 0.702E+02   0.674E-16 -.157E+02 -.649E+02   -.170E-21 0.246E+01 -.548E+01   -.461E-14 0.427E-04 -.153E-02
   0.715E-14 0.137E+02 0.219E+03   -.235E-14 -.161E+02 -.213E+03   0.963E-21 0.246E+01 -.548E+01   -.410E-14 0.502E-03 -.250E-02
   0.823E-14 0.132E+02 -.228E+03   -.310E-14 -.156E+02 0.234E+03   -.667E-21 0.246E+01 -.548E+01   -.113E-14 -.117E-03 -.248E-02
   -.254E-15 0.172E+02 0.292E+03   0.308E-15 -.197E+02 -.287E+03   -.460E-19 0.247E+01 -.550E+01   0.779E-15 0.971E-03 -.141E-02
   0.655E-15 0.134E+02 0.951E+02   -.842E-15 -.157E+02 -.898E+02   -.349E-21 0.246E+01 -.548E+01   -.388E-15 -.700E-04 -.159E-02
   0.654E-14 0.134E+02 0.205E+02   -.183E-14 -.157E+02 -.152E+02   -.651E-21 0.246E+01 -.548E+01   -.175E-14 -.321E-04 -.158E-02
   0.747E-14 0.109E+02 -.327E+03   -.800E-15 -.133E+02 0.333E+03   -.149E-20 0.246E+01 -.548E+01   -.786E-15 -.302E-03 -.235E-02
   -.103E-14 0.130E+02 -.253E+03   -.133E-14 -.154E+02 0.258E+03   0.826E-21 0.246E+01 -.548E+01   0.195E-15 0.180E-04 -.248E-02
   0.451E-15 0.134E+02 0.453E+02   -.183E-14 -.157E+02 -.400E+02   0.101E-21 0.246E+01 -.548E+01   0.173E-15 -.274E-04 -.147E-02
   0.558E-14 0.134E+02 -.178E+03   -.225E-14 -.157E+02 0.184E+03   0.799E-21 0.246E+01 -.548E+01   -.738E-15 0.614E-05 -.235E-02
   0.165E-14 -.591E+02 -.121E+04   0.113E-13 0.748E+02 0.118E+04   -.174E-19 -.154E+02 0.348E+02   0.928E-15 0.806E-03 -.126E-01
   0.825E-13 -.566E+02 -.846E+03   0.617E-14 0.722E+02 0.811E+03   -.250E-19 -.154E+02 0.350E+02   -.204E-13 0.540E-03 -.129E-01
   0.836E-13 -.604E+02 -.110E+04   0.968E-14 0.760E+02 0.106E+04   0.118E-20 -.154E+02 0.349E+02   -.353E-13 -.722E-03 -.135E-01
   -.226E-14 -.647E+02 -.149E+04   0.624E-14 0.804E+02 0.145E+04   -.217E-18 -.150E+02 0.352E+02   0.364E-14 -.108E-02 -.103E-01
   0.805E-13 -.439E+02 -.134E+04   0.594E-14 0.598E+02 0.131E+04   -.243E-18 -.157E+02 0.353E+02   0.133E-12 0.108E-02 -.134E-01
   -.249E-14 -.557E+02 -.973E+03   -.308E-15 0.713E+02 0.938E+03   -.591E-20 -.154E+02 0.350E+02   0.615E-14 0.437E-04 -.134E-01
   0.627E-13 -.572E+02 -.599E+03   0.546E-15 0.728E+02 0.564E+03   0.223E-21 -.154E+02 0.350E+02   -.225E-13 0.250E-04 -.124E-01
   0.709E-13 -.572E+02 0.395E+03   0.385E-14 0.728E+02 -.430E+03   0.175E-19 -.154E+02 0.350E+02   -.527E-13 0.228E-03 -.813E-02
   0.735E-13 -.572E+02 -.350E+03   0.216E-14 0.729E+02 0.315E+03   -.851E-20 -.154E+02 0.350E+02   -.137E-13 0.957E-04 -.114E-01
   -.752E-15 -.220E+02 0.196E+04   -.396E-14 0.375E+02 -.200E+04   -.687E-17 -.146E+02 0.382E+02   -.191E-13 0.177E-01 -.903E-02
   0.661E-13 -.101E+03 0.199E+04   -.106E-13 0.120E+03 -.203E+04   0.671E-19 -.174E+02 0.389E+02   -.509E-13 -.773E-02 0.215E-01
   0.234E-14 -.891E+02 0.178E+04   -.164E-14 0.106E+03 -.181E+04   0.125E-17 -.164E+02 0.362E+02   -.149E-13 -.834E-02 -.196E-01
   0.845E-13 -.369E+02 0.191E+04   -.106E-13 0.526E+02 -.194E+04   0.301E-18 -.149E+02 0.380E+02   -.324E-13 -.762E-02 -.995E-02
   -.377E-14 -.496E+02 0.152E+04   -.233E-14 0.652E+02 -.155E+04   -.166E-18 -.153E+02 0.349E+02   -.136E-13 0.446E-03 -.102E-01
   0.860E-13 -.570E+02 0.162E+04   -.571E-14 0.727E+02 -.166E+04   0.893E-20 -.155E+02 0.348E+02   -.366E-13 0.768E-02 -.167E-01
   0.152E-14 -.590E+02 0.126E+04   0.192E-14 0.747E+02 -.130E+04   0.424E-19 -.154E+02 0.350E+02   0.409E-14 0.106E-02 -.131E-01
   0.783E-13 -.590E+02 0.139E+04   -.313E-14 0.747E+02 -.143E+04   0.724E-21 -.154E+02 0.350E+02   -.957E-14 -.317E-02 -.141E-01
   -.834E-15 -.569E+02 0.102E+04   0.831E-14 0.725E+02 -.105E+04   -.783E-20 -.154E+02 0.350E+02   -.166E-13 -.955E-03 -.943E-02
   0.652E-13 -.560E+02 0.114E+04   0.567E-15 0.717E+02 -.117E+04   0.241E-19 -.154E+02 0.349E+02   -.418E-13 0.101E-02 -.110E-01
   0.413E-14 -.571E+02 0.768E+03   0.373E-14 0.728E+02 -.803E+03   -.237E-20 -.154E+02 0.350E+02   -.839E-14 0.268E-03 -.809E-02
   0.721E-13 -.576E+02 0.893E+03   0.120E-14 0.732E+02 -.927E+03   -.140E-20 -.154E+02 0.350E+02   -.466E-13 0.304E-03 -.981E-02
   0.309E-14 -.572E+02 0.520E+03   -.960E-14 0.729E+02 -.555E+03   -.213E-19 -.154E+02 0.350E+02   0.124E-13 -.260E-04 -.780E-02
   0.559E-13 -.570E+02 0.644E+03   -.378E-14 0.727E+02 -.679E+03   -.338E-21 -.154E+02 0.350E+02   -.312E-13 -.144E-03 -.791E-02
   0.129E-14 -.571E+02 0.271E+03   -.387E-14 0.728E+02 -.306E+03   -.182E-19 -.154E+02 0.350E+02   -.567E-14 -.808E-04 -.827E-02
   -.141E-14 -.332E+02 -.165E+04   0.547E-14 0.492E+02 0.162E+04   -.134E-17 -.150E+02 0.342E+02   -.893E-14 0.467E-03 -.612E-02
   0.194E-15 -.572E+02 0.227E+02   0.271E-15 0.728E+02 -.574E+02   0.242E-19 -.154E+02 0.350E+02   -.115E-14 -.136E-04 -.960E-02
   0.666E-13 -.572E+02 0.147E+03   -.460E-14 0.728E+02 -.182E+03   -.429E-21 -.154E+02 0.350E+02   -.220E-13 0.651E-04 -.922E-02
   -.188E-14 -.572E+02 -.226E+03   -.268E-14 0.728E+02 0.191E+03   -.628E-20 -.154E+02 0.350E+02   -.510E-14 0.595E-05 -.108E-01
   0.618E-13 -.571E+02 -.102E+03   -.233E-14 0.728E+02 0.669E+02   -.335E-21 -.154E+02 0.350E+02   -.306E-13 0.101E-03 -.104E-01
   -.525E-15 -.570E+02 -.474E+03   -.989E-14 0.726E+02 0.440E+03   -.123E-19 -.154E+02 0.350E+02   0.221E-14 0.493E-04 -.117E-01
   -.130E-14 -.578E+02 -.723E+03   -.645E-14 0.734E+02 0.688E+03   0.531E-20 -.154E+02 0.349E+02   -.583E-14 -.135E-03 -.121E-01
   0.476E-13 -.852E+02 -.158E+04   -.166E-14 0.101E+03 0.154E+04   0.466E-18 -.147E+02 0.353E+02   -.238E-13 0.167E-02 -.966E-02
 -----------------------------------------------------------------------------------------------
   0.188E-11 0.354E+03 -.778E+03   0.739E-13 -.554E-12 0.364E-11   -.578E-17 -.338E+03 0.786E+03   -.659E-12 0.149E-01 -.654E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000    -22.77279     51.02000         0.000000     -0.594952      1.011144
      2.00932    -19.73565     50.05063         0.000000     -0.105884      0.384194
      0.00000    -21.04207     47.14250        -0.000000     -0.038806      0.128265
      0.00000     -8.04489     29.69375        -0.000000     -0.026090      0.116873
      0.00000    -13.23706     41.32625         0.000000     -0.023776      0.109009
      0.00000    -14.11917     31.63250         0.000000     -0.023582      0.108561
      2.00932    -12.81275     34.54063         0.000000     -0.023712      0.108877
      0.00000     -9.77561     33.57125         0.000000     -0.023930      0.109566
      2.00932     -8.46919     36.47938         0.000000     -0.023989      0.109752
      2.00932    -11.08203     30.66313         0.000000     -0.022166      0.105308
      2.00932    -13.66136     48.11188        -0.000000     -0.031164      0.115549
      0.00000    -15.84990     35.51000         0.000000     -0.023992      0.109743
      2.00932    -14.54348     38.41813        -0.000000     -0.023959      0.109487
      0.00000    -19.31134     43.26500         0.000000     -0.024617      0.110681
      2.00932    -18.00492     46.17313         0.000000     -0.027572      0.122524
      0.00000    -11.50633     37.44875        -0.000000     -0.023948      0.109502
      2.00932    -10.19991     40.35688         0.000000     -0.024066      0.109533
      0.00000    -17.58062     39.38750        -0.000000     -0.024129      0.109856
      2.00932    -16.27420     42.29563         0.000000     -0.023938      0.109975
      0.00000    -14.96778     45.20375         0.000000     -0.022049      0.105625
      0.00000    -12.38845     27.75500         0.000000     -0.027677      0.104713
      2.00932     -6.73847     32.60188         0.000000     -0.024638      0.111482
      0.00000    -10.65773     23.87750         0.000000     -0.526535      1.249168
      2.00932     -7.62058     22.90813         0.000000     -0.900055      1.949113
      2.00932    -15.39208     51.98938        -0.000000     -0.673587      0.940357
      2.00932     -5.00775     28.72438         0.000000     -0.028510      0.118555
      0.00000     -6.31417     25.81625        -0.000000     -0.228675      0.504369
      2.00932    -11.93064     44.23438        -0.000000     -0.024214      0.108616
      2.00932     -3.27702     24.84688        -0.000000     -0.398346      1.018022
      2.00932     -9.35131     26.78563        -0.000000     -0.032750      0.122762
      0.00000    -16.69850     49.08125         0.000000     -0.031745      0.134314
      0.00000    -18.42923     52.95875         0.000000     -0.984882      2.259339
      2.00932     -3.72228     25.84444        -0.000000     -0.116054     -0.311955
      0.00000    -18.87449     53.95631         0.000000      0.105301     -0.619578
      0.00000    -16.29516     36.50756         0.000000     -0.051495     -0.270775
      2.00932    -14.98874     39.41569         0.000000     -0.051548     -0.270503
      2.00932    -15.83735     52.98694         0.000000      0.128719     -0.500553
      2.00932     -8.06585     23.90569         0.000000     -0.046312     -0.193935
      0.00000    -11.95160     38.44631         0.000000     -0.051641     -0.270426
      2.00932    -10.64518     41.35444         0.000000     -0.051593     -0.270924
      2.00932    -18.45018     47.17069         0.000000     -0.032672     -0.302754
      0.00000    -19.75660     44.26256         0.000000     -0.050303     -0.273896
      0.00000    -23.21805     52.01756         0.000000      0.146748     -0.521032
      0.00000    -17.14376     50.07881         0.000000     -0.083137     -0.170787
      2.00932     -8.91445     37.47694         0.000000     -0.051462     -0.270687
      2.00932    -20.18091     51.04819         0.000000      0.053191     -0.430956
      2.00932     -5.45301     29.72194         0.000000     -0.049890     -0.276919
      0.00000    -21.48733     48.14006         0.000000     -0.052756     -0.277611
      0.00000     -6.75943     26.81381        -0.000000     -0.024389     -0.269482
      0.00000    -12.83371     28.75256        -0.000000     -0.056439     -0.266410
      2.00932    -11.52729     31.66069         0.000000     -0.052502     -0.268401
      0.00000    -13.68232     42.32381         0.000000     -0.052265     -0.269285
      0.00000    -18.02588     40.38506         0.000000     -0.051230     -0.271151
      0.00000     -8.49015     30.69131        -0.000000     -0.049800     -0.269887
      2.00932     -7.18373     33.59944         0.000000     -0.051135     -0.271041
      2.00932     -9.79657     27.78319         0.000000     -0.052330     -0.253333
      2.00932    -12.37590     45.23194         0.000000     -0.053770     -0.269012
      0.00000    -11.10299     24.87506         0.000000     -0.142064     -0.255602
      0.00000    -14.56443     32.63006         0.000000     -0.052009     -0.271194
      2.00932    -13.25802     35.53819        -0.000000     -0.051735     -0.270349
      2.00932    -14.10662     49.10944         0.000000     -0.053859     -0.264793
      0.00000    -15.41304     46.20131         0.000000     -0.056271     -0.258092
      0.00000    -10.22087     34.56881         0.000000     -0.051511     -0.270064
      2.00932    -16.71946     43.29319         0.000000     -0.050460     -0.271806
      0.00000    -16.22573     48.02205        -0.000000      0.095887      0.106335
      2.00932    -17.53215     45.11393        -0.000000      0.071055      0.163570
      2.00932    -13.18859     47.05268        -0.000000      0.083251      0.153668
      0.00000    -22.30001     49.96080         0.000000      0.461432     -0.396467
      2.00932    -19.26287     48.99143         0.000000      0.020942      0.195316
      0.00000    -20.56929     46.08330         0.000000      0.084332      0.150566
      2.00932    -11.45786     43.17518         0.000000      0.076309      0.160906
      2.00932     -7.99642     35.42018         0.000000      0.075237      0.161151
      2.00932    -15.80143     41.23643        -0.000000      0.075140      0.161146
      0.00000    -10.18495     22.81830        -0.000000      0.709325     -1.112785
      2.00932     -7.14781     21.84892        -0.000000      0.937800     -1.847244
      0.00000     -5.84139     24.75705         0.000000      0.252180     -0.348909
      2.00932     -2.80425     23.78767         0.000000      0.595258     -0.846272
      0.00000    -11.91568     26.69580        -0.000000      0.097054      0.146734
      2.00932     -8.87853     25.72643        -0.000000      0.074881      0.104248
      0.00000     -7.57211     28.63455         0.000000      0.066412      0.164343
      2.00932     -4.53497     27.66518        -0.000000      0.083683      0.170716
      0.00000    -13.64640     30.57330         0.000000      0.078689      0.161432
      2.00932    -10.60926     29.60393        -0.000000      0.076083      0.157283
      0.00000     -9.30284     32.51205         0.000000      0.074591      0.160739
      2.00932     -6.26569     31.54268         0.000000      0.074627      0.162793
      0.00000    -15.37712     34.45080         0.000000      0.075739      0.161052
      2.00932    -12.33998     33.48143         0.000000      0.076066      0.160420
      0.00000    -11.03356     36.38955         0.000000      0.075487      0.161009
      0.00000    -17.95645     51.89955         0.000000      0.846777     -1.554382
      0.00000    -17.10785     38.32830         0.000000      0.075435      0.161035
      2.00932    -14.07070     37.35893         0.000000      0.075596      0.160970
      0.00000    -12.76428     40.26705         0.000000      0.075707      0.160722
      2.00932     -9.72714     39.29768         0.000000      0.075556      0.160931
      0.00000    -18.83857     42.20580        -0.000000      0.075195      0.161640
      0.00000    -14.49501     44.14455        -0.000000      0.076494      0.158277
      2.00932    -14.91931     50.93018        -0.000000      0.502387     -0.342582
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     16.076410      7.173212


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -638.98101820 eV

  energy  without entropy=     -638.96735939  energy(sigma->0) =     -638.97418880
 


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


    POTLOK:  cpu time      1.5024: real time      1.5134


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


 writing wavefunctions
     LOOP+:  cpu time   2525.9817: real time   2549.9391
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   766341. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     152964. kBytes
   fftplans  :      81983. kBytes
   grid      :     142373. kBytes
   one-center:         73. kBytes
   wavefun   :     358948. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     2628.980
                            User time (sec):     2584.614
                          System time (sec):       44.365
                         Elapsed time (sec):     2768.754
  
                   Maximum memory used (kb):     1319804.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       315008
                          Major page faults:          418
                 Voluntary context switches:         3706
