 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  17:51:28
 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  0.823-  43 1.09  89 1.16
   2  0.500  0.500  0.763-  46 1.09  69 1.16
   3  0.000  0.000  0.743-  48 1.09  65 1.16
   4  0.000  0.000  0.386-  54 1.09  82 1.16
   5  0.000  0.000  0.624-  52 1.09  94 1.16
   6  0.000  0.000  0.425-  59 1.09  84 1.16
   7  0.500  0.500  0.445-  60 1.09  87 1.16
   8  0.000  0.000  0.465-  63 1.09  86 1.16
   9  0.500  0.500  0.485-  45 1.09  72 1.16
  10  0.500  0.500  0.366-  51 1.09  83 1.16
  11  0.500  0.500  0.723-  61 1.09  67 1.16
  12  0.000  0.000  0.505-  35 1.09  88 1.16
  13  0.500  0.500  0.525-  36 1.09  91 1.16
  14  0.000  0.000  0.664-  42 1.09  95 1.16
  15  0.500  0.500  0.684-  41 1.09  66 1.16
  16  0.000  0.000  0.545-  39 1.09  90 1.16
  17  0.500  0.500  0.564-  40 1.09  93 1.16
  18  0.000  0.000  0.584-  53 1.09  92 1.16
  19  0.500  0.500  0.604-  64 1.09  73 1.16
  20  0.000  0.000  0.703-  62 1.09  70 1.16
  21  0.000  0.000  0.346-  50 1.09  80 1.16
  22  0.500  0.500  0.406-  55 1.09  85 1.16
  23  0.000  0.000  0.267-  58 1.09  76 1.16
  24  0.500  0.500  0.207-  38 1.09  75 1.16
  25  0.500  0.500  0.803-  37 1.09  96 1.16
  26  0.500  0.500  0.326-  47 1.09  81 1.16
  27  0.000  0.000  0.306-  49 1.09  78 1.16
  28  0.500  0.500  0.644-  57 1.09  71 1.16
  29  0.500  0.500  0.247-  33 1.09  77 1.16
  30  0.500  0.500  0.286-  56 1.09  79 1.16
  31  0.000  0.000  0.783-  44 1.09  68 1.16
  32  0.000  0.000  0.227-  34 1.09  74 1.16
  33  0.500  0.500  0.257-  29 1.09
  34  0.000  0.000  0.237-  32 1.09
  35  0.000  0.000  0.515-  12 1.09
  36  0.500  0.500  0.535-  13 1.09
  37  0.500  0.500  0.813-  25 1.09
  38  0.500  0.500  0.217-  24 1.09
  39  0.000  0.000  0.555-  16 1.09
  40  0.500  0.500  0.575-  17 1.09
  41  0.500  0.500  0.694-  15 1.09
  42  0.000  0.000  0.674-  14 1.09
  43  0.000  0.000  0.833-   1 1.09
  44  0.000  0.000  0.793-  31 1.09
  45  0.500  0.500  0.495-   9 1.09
  46  0.500  0.500  0.773-   2 1.09
  47  0.500  0.500  0.336-  26 1.09
  48  0.000  0.000  0.753-   3 1.09
  49  0.000  0.000  0.316-  27 1.09
  50  0.000  0.000  0.356-  21 1.09
  51  0.500  0.500  0.376-  10 1.09
  52  0.000  0.000  0.634-   5 1.09
  53  0.000  0.000  0.594-  18 1.09
  54  0.000  0.000  0.396-   4 1.09
  55  0.500  0.500  0.416-  22 1.09
  56  0.500  0.500  0.297-  30 1.09
  57  0.500  0.500  0.654-  28 1.09
  58  0.000  0.000  0.277-  23 1.09
  59  0.000  0.000  0.436-   6 1.09
  60  0.500  0.500  0.455-   7 1.09
  61  0.500  0.500  0.733-  11 1.09
  62  0.000  0.000  0.714-  20 1.09
  63  0.000  0.000  0.475-   8 1.09
  64  0.500  0.500  0.614-  19 1.09
  65  0.000  0.000  0.732-   3 1.16
  66  0.500  0.500  0.673-  15 1.16
  67  0.500  0.500  0.712-  11 1.16
  68  0.000  0.000  0.772-  31 1.16
  69  0.500  0.500  0.752-   2 1.16
  70  0.000  0.000  0.693-  20 1.16
  71  0.500  0.500  0.633-  28 1.16
  72  0.500  0.500  0.474-   9 1.16
  73  0.500  0.500  0.593-  19 1.16
  74  0.000  0.000  0.216-  32 1.16
  75  0.500  0.500  0.196-  24 1.16
  76  0.000  0.000  0.256-  23 1.16
  77  0.500  0.500  0.236-  29 1.16
  78  0.000  0.000  0.295-  27 1.16
  79  0.500  0.500  0.276-  30 1.16
  80  0.000  0.000  0.335-  21 1.16
  81  0.500  0.500  0.315-  26 1.16
  82  0.000  0.000  0.375-   4 1.16
  83  0.500  0.500  0.355-  10 1.16
  84  0.000  0.000  0.415-   6 1.16
  85  0.500  0.500  0.395-  22 1.16
  86  0.000  0.000  0.454-   8 1.16
  87  0.500  0.500  0.434-   7 1.16
  88  0.000  0.000  0.494-  12 1.16
  89  0.000  0.000  0.812-   1 1.16
  90  0.000  0.000  0.534-  16 1.16
  91  0.500  0.500  0.514-  13 1.16
  92  0.000  0.000  0.573-  18 1.16
  93  0.500  0.500  0.554-  17 1.16
  94  0.000  0.000  0.613-   5 1.16
  95  0.000  0.000  0.653-  14 1.16
  96  0.500  0.500  0.792-  25 1.16
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     4.0186300621
 B/A-ratio  =     1.1836383181
 C/A-ratio  =    26.6033141192
  
  Lattice vectors:
  
 A1 = (   4.0186300621,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.7566045276,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000, 106.9088778701)


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

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


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


The static configuration has the point symmetry C_2v.


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

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


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


The dynamic configuration has the point symmetry C_2v.


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


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

                                     Primitive cell                                     

  volume of cell :    2043.5668

  direct lattice vectors                    reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000106.908877870     0.000000000  0.000000000  0.009353760

  length of vectors
     4.018630062  4.756604528106.908877870     0.248841019  0.210234001  0.009353760

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.822565630
     0.500000000  0.500000000  0.762988403
     0.000000000  0.000000000  0.743129327
     0.000000000  0.000000000  0.385665961
     0.000000000  0.000000000  0.623974872
     0.000000000  0.000000000  0.425384113
     0.500000000  0.500000000  0.445243189
     0.000000000  0.000000000  0.465102265
     0.500000000  0.500000000  0.484961341
     0.500000000  0.500000000  0.365806885
     0.500000000  0.500000000  0.723270251
     0.000000000  0.000000000  0.504820416
     0.500000000  0.500000000  0.524679492
     0.000000000  0.000000000  0.663693023
     0.500000000  0.500000000  0.683552099
     0.000000000  0.000000000  0.544538568
     0.500000000  0.500000000  0.564397644
     0.000000000  0.000000000  0.584256720
     0.500000000  0.500000000  0.604115796
     0.000000000  0.000000000  0.703411175
     0.000000000  0.000000000  0.345947810
     0.500000000  0.500000000  0.405525037
     0.000000000  0.000000000  0.266511506
     0.500000000  0.500000000  0.206934279
     0.500000000  0.500000000  0.802706554
     0.500000000  0.500000000  0.326088734
     0.000000000  0.000000000  0.306229658
     0.500000000  0.500000000  0.643833947
     0.500000000  0.500000000  0.246652430
     0.500000000  0.500000000  0.286370582
     0.000000000  0.000000000  0.782847478
     0.000000000  0.000000000  0.226793354
     0.500000000  0.500000000  0.256870673
     0.000000000  0.000000000  0.237011597
     0.000000000  0.000000000  0.515038659
     0.500000000  0.500000000  0.534897735
     0.500000000  0.500000000  0.812924797
     0.500000000  0.500000000  0.217152522
     0.000000000  0.000000000  0.554756811
     0.500000000  0.500000000  0.574615887
     0.500000000  0.500000000  0.693770342
     0.000000000  0.000000000  0.673911266
     0.000000000  0.000000000  0.832783873
     0.000000000  0.000000000  0.793065721
     0.500000000  0.500000000  0.495179584
     0.500000000  0.500000000  0.773206646
     0.500000000  0.500000000  0.336306977
     0.000000000  0.000000000  0.753347570
     0.000000000  0.000000000  0.316447901
     0.000000000  0.000000000  0.356166053
     0.500000000  0.500000000  0.376025128
     0.000000000  0.000000000  0.634193115
     0.000000000  0.000000000  0.594474963
     0.000000000  0.000000000  0.395884204
     0.500000000  0.500000000  0.415743280
     0.500000000  0.500000000  0.296588825
     0.500000000  0.500000000  0.654052190
     0.000000000  0.000000000  0.276729749
     0.000000000  0.000000000  0.435602356
     0.500000000  0.500000000  0.455461432
     0.500000000  0.500000000  0.733488494
     0.000000000  0.000000000  0.713629418
     0.000000000  0.000000000  0.475320508
     0.500000000  0.500000000  0.614334039
     0.000000000  0.000000000  0.732279688
     0.500000000  0.500000000  0.672702460
     0.500000000  0.500000000  0.712420612
     0.000000000  0.000000000  0.771997839
     0.500000000  0.500000000  0.752138763
     0.000000000  0.000000000  0.692561536
     0.500000000  0.500000000  0.632984308
     0.500000000  0.500000000  0.474111701
     0.500000000  0.500000000  0.593266157
     0.000000000  0.000000000  0.215943715
     0.500000000  0.500000000  0.196084639
     0.000000000  0.000000000  0.255661867
     0.500000000  0.500000000  0.235802791
     0.000000000  0.000000000  0.295380019
     0.500000000  0.500000000  0.275520943
     0.000000000  0.000000000  0.335098170
     0.500000000  0.500000000  0.315239095
     0.000000000  0.000000000  0.374816322
     0.500000000  0.500000000  0.354957246
     0.000000000  0.000000000  0.414534474
     0.500000000  0.500000000  0.394675398
     0.000000000  0.000000000  0.454252626
     0.500000000  0.500000000  0.434393550
     0.000000000  0.000000000  0.493970777
     0.000000000  0.000000000  0.811715991
     0.000000000  0.000000000  0.533688929
     0.500000000  0.500000000  0.513829853
     0.000000000  0.000000000  0.573407081
     0.500000000  0.500000000  0.553548005
     0.000000000  0.000000000  0.613125232
     0.000000000  0.000000000  0.652843384
     0.500000000  0.500000000  0.791856915

  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  0.042046800  0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.009353760     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.042046800  0.009353760

  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  0.042047  0.000000      2.000000
  0.049768  0.042047  0.000000      4.000000
  0.099536  0.042047  0.000000      4.000000
  0.000000  0.084094  0.000000      2.000000
  0.049768  0.084094  0.000000      4.000000
  0.099536  0.084094  0.000000      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=  12338
   dimension x,y,z NGX =    40 NGY =   48 NGZ = 1050
   dimension x,y,z NGXF=    80 NGYF=   96 NGZF= 2100
   support grid    NGXF=    80 NGYF=   96 NGZF= 2100
   ions per type =              32  32  32
   NGX,Y,Z   is equivalent  to a cutoff of  16.55, 16.78, 16.33 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.10, 33.55, 32.66 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 11.64261.51*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.               =      21.29       143.65
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.882393  1.667480 10.593724  0.778617
  Thomas-Fermi vector in A             =   2.003018
 
 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 :     2043.57
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000106.908877870     0.000000000  0.000000000  0.009353760

  length of vectors
     4.018630062  4.756604528106.908877870     0.248841019  0.210234001  0.009353760


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     2043.57
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000106.908877870     0.000000000  0.000000000  0.009353760

  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  0.04204680  0.00000000       0.080
   0.04976820  0.04204680  0.00000000       0.160
   0.09953641  0.04204680  0.00000000       0.160
   0.00000000  0.08409360  0.00000000       0.080
   0.04976820  0.08409360  0.00000000       0.160
   0.09953641  0.08409360  0.00000000       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  0.82256563
   0.50000000  0.50000000  0.76298840
   0.00000000  0.00000000  0.74312933
   0.00000000  0.00000000  0.38566596
   0.00000000  0.00000000  0.62397487
   0.00000000  0.00000000  0.42538411
   0.50000000  0.50000000  0.44524319
   0.00000000  0.00000000  0.46510226
   0.50000000  0.50000000  0.48496134
   0.50000000  0.50000000  0.36580689
   0.50000000  0.50000000  0.72327025
   0.00000000  0.00000000  0.50482042
   0.50000000  0.50000000  0.52467949
   0.00000000  0.00000000  0.66369302
   0.50000000  0.50000000  0.68355210
   0.00000000  0.00000000  0.54453857
   0.50000000  0.50000000  0.56439764
   0.00000000  0.00000000  0.58425672
   0.50000000  0.50000000  0.60411580
   0.00000000  0.00000000  0.70341117
   0.00000000  0.00000000  0.34594781
   0.50000000  0.50000000  0.40552504
   0.00000000  0.00000000  0.26651151
   0.50000000  0.50000000  0.20693428
   0.50000000  0.50000000  0.80270655
   0.50000000  0.50000000  0.32608873
   0.00000000  0.00000000  0.30622966
   0.50000000  0.50000000  0.64383395
   0.50000000  0.50000000  0.24665243
   0.50000000  0.50000000  0.28637058
   0.00000000  0.00000000  0.78284748
   0.00000000  0.00000000  0.22679335
   0.50000000  0.50000000  0.25687067
   0.00000000  0.00000000  0.23701160
   0.00000000  0.00000000  0.51503866
   0.50000000  0.50000000  0.53489774
   0.50000000  0.50000000  0.81292480
   0.50000000  0.50000000  0.21715252
   0.00000000  0.00000000  0.55475681
   0.50000000  0.50000000  0.57461589
   0.50000000  0.50000000  0.69377034
   0.00000000  0.00000000  0.67391127
   0.00000000  0.00000000  0.83278387
   0.00000000  0.00000000  0.79306572
   0.50000000  0.50000000  0.49517958
   0.50000000  0.50000000  0.77320665
   0.50000000  0.50000000  0.33630698
   0.00000000  0.00000000  0.75334757
   0.00000000  0.00000000  0.31644790
   0.00000000  0.00000000  0.35616605
   0.50000000  0.50000000  0.37602513
   0.00000000  0.00000000  0.63419311
   0.00000000  0.00000000  0.59447496
   0.00000000  0.00000000  0.39588420
   0.50000000  0.50000000  0.41574328
   0.50000000  0.50000000  0.29658883
   0.50000000  0.50000000  0.65405219
   0.00000000  0.00000000  0.27672975
   0.00000000  0.00000000  0.43560236
   0.50000000  0.50000000  0.45546143
   0.50000000  0.50000000  0.73348849
   0.00000000  0.00000000  0.71362942
   0.00000000  0.00000000  0.47532051
   0.50000000  0.50000000  0.61433404
   0.00000000  0.00000000  0.73227969
   0.50000000  0.50000000  0.67270246
   0.50000000  0.50000000  0.71242061
   0.00000000  0.00000000  0.77199784
   0.50000000  0.50000000  0.75213876
   0.00000000  0.00000000  0.69256154
   0.50000000  0.50000000  0.63298431
   0.50000000  0.50000000  0.47411170
   0.50000000  0.50000000  0.59326616
   0.00000000  0.00000000  0.21594372
   0.50000000  0.50000000  0.19608464
   0.00000000  0.00000000  0.25566187
   0.50000000  0.50000000  0.23580279
   0.00000000  0.00000000  0.29538002
   0.50000000  0.50000000  0.27552094
   0.00000000  0.00000000  0.33509817
   0.50000000  0.50000000  0.31523909
   0.00000000  0.00000000  0.37481632
   0.50000000  0.50000000  0.35495725
   0.00000000  0.00000000  0.41453447
   0.50000000  0.50000000  0.39467540
   0.00000000  0.00000000  0.45425263
   0.50000000  0.50000000  0.43439355
   0.00000000  0.00000000  0.49397078
   0.00000000  0.00000000  0.81171599
   0.00000000  0.00000000  0.53368893
   0.50000000  0.50000000  0.51382985
   0.00000000  0.00000000  0.57340708
   0.50000000  0.50000000  0.55354800
   0.00000000  0.00000000  0.61312523
   0.00000000  0.00000000  0.65284338
   0.50000000  0.50000000  0.79185692
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000 87.93956849
   2.00931503  2.37830226 81.57023395
   0.00000000  0.00000000 79.44712243
   0.00000000  0.00000000 41.23111515
   0.00000000  0.00000000 66.70845334
   0.00000000  0.00000000 45.47733818
   2.00931503  2.37830226 47.60044970
   0.00000000  0.00000000 49.72356122
   2.00931503  2.37830226 51.84667273
   2.00931503  2.37830226 39.10800364
   2.00931503  2.37830226 77.32401091
   0.00000000  0.00000000 53.96978425
   2.00931503  2.37830226 56.09289576
   0.00000000  0.00000000 70.95467637
   2.00931503  2.37830226 73.07778788
   0.00000000  0.00000000 58.21600728
   2.00931503  2.37830226 60.33911879
   0.00000000  0.00000000 62.46223031
   2.00931503  2.37830226 64.58534182
   0.00000000  0.00000000 75.20089940
   0.00000000  0.00000000 36.98489212
   2.00931503  2.37830226 43.35422667
   0.00000000  0.00000000 28.49244606
   2.00931503  2.37830226 22.12311152
   2.00931503  2.37830226 85.81645698
   2.00931503  2.37830226 34.86178061
   0.00000000  0.00000000 32.73866909
   2.00931503  2.37830226 68.83156485
   2.00931503  2.37830226 26.36933455
   2.00931503  2.37830226 30.61555758
   0.00000000  0.00000000 83.69334546
   0.00000000  0.00000000 24.24622303
   2.00931503  2.37830226 27.46175544
   0.00000000  0.00000000 25.33864392
   0.00000000  0.00000000 55.06220514
   2.00931503  2.37830226 57.18531666
   2.00931503  2.37830226 86.90887787
   2.00931503  2.37830226 23.21553241
   0.00000000  0.00000000 59.30842817
   2.00931503  2.37830226 61.43153969
   2.00931503  2.37830226 74.17020878
   0.00000000  0.00000000 72.04709726
   0.00000000  0.00000000 89.03198939
   0.00000000  0.00000000 84.78576635
   2.00931503  2.37830226 52.93909362
   2.00931503  2.37830226 82.66265484
   2.00931503  2.37830226 35.95420150
   0.00000000  0.00000000 80.53954332
   0.00000000  0.00000000 33.83108999
   0.00000000  0.00000000 38.07731302
   2.00931503  2.37830226 40.20042453
   0.00000000  0.00000000 67.80087423
   0.00000000  0.00000000 63.55465120
   0.00000000  0.00000000 42.32353605
   2.00931503  2.37830226 44.44664756
   2.00931503  2.37830226 31.70797847
   2.00931503  2.37830226 69.92398575
   0.00000000  0.00000000 29.58486696
   0.00000000  0.00000000 46.56975908
   2.00931503  2.37830226 48.69287059
   2.00931503  2.37830226 78.41643181
   0.00000000  0.00000000 76.29332029
   0.00000000  0.00000000 50.81598211
   2.00931503  2.37830226 65.67776272
   0.00000000  0.00000000 78.28719969
   2.00931503  2.37830226 71.91786514
   2.00931503  2.37830226 76.16408817
   0.00000000  0.00000000 82.53342272
   2.00931503  2.37830226 80.41031121
   0.00000000  0.00000000 74.04097666
   2.00931503  2.37830226 67.67164211
   2.00931503  2.37830226 50.68674999
   2.00931503  2.37830226 63.42541908
   0.00000000  0.00000000 23.08630029
   2.00931503  2.37830226 20.96318878
   0.00000000  0.00000000 27.33252332
   2.00931503  2.37830226 25.20941181
   0.00000000  0.00000000 31.57874635
   2.00931503  2.37830226 29.45563484
   0.00000000  0.00000000 35.82496938
   2.00931503  2.37830226 33.70185787
   0.00000000  0.00000000 40.07119241
   2.00931503  2.37830226 37.94808090
   0.00000000  0.00000000 44.31741544
   2.00931503  2.37830226 42.19430393
   0.00000000  0.00000000 48.56363848
   2.00931503  2.37830226 46.44052696
   0.00000000  0.00000000 52.80986151
   0.00000000  0.00000000 86.77964575
   0.00000000  0.00000000 57.05608454
   2.00931503  2.37830226 54.93297302
   0.00000000  0.00000000 61.30230757
   2.00931503  2.37830226 59.17919605
   0.00000000  0.00000000 65.54853060
   0.00000000  0.00000000 69.79475363
   2.00931503  2.37830226 84.65653424
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  125435
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  125318
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  125516
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:  125171
 k-point   5 :   0.2000 0.2000 0.0000  plane waves:  125256
 k-point   6 :   0.4000 0.2000 0.0000  plane waves:  125454
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:  125206
 k-point   8 :   0.2000 0.4000 0.0000  plane waves:  125106
 k-point   9 :   0.4000 0.4000 0.0000  plane waves:  125280

 maximum and minimum number of plane-waves per node :     31490    31231

 maximum number of plane-waves:    125516
 maximum index in each direction: 
   IXMAX=    9   IYMAX=   11   IZMAX=  261
   IXMIN=  -10   IYMIN=  -12   IZMIN= -261


 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   507072. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     102476. kBytes
   fftplans  :      48902. kBytes
   grid      :      84725. kBytes
   one-center:         73. kBytes
   wavefun   :     240896. kBytes
 
     INWAV:  cpu time     11.5086: real time     11.5825
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 23   NGZ =523
  (NGX  = 80   NGY  = 96   NGZ  =***)
  gives a total of 228551 points

 initial charge density was supplied:
 number of electron     320.0000012 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          858 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.140
 Maximum number of real-space cells 8x 7x 1
 Maximum number of reciprocal cells 1x 1x20

    FEWALD:  cpu time      0.0058: real time      0.0058


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




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


    POTLOK:  cpu time      0.7355: real time      0.7407
    SETDIJ:  cpu time      0.0138: real time      0.0140
     EDDAV:  cpu time    132.0619: real time    133.1160
       DOS:  cpu time      0.0024: real time      0.0026
    CHARGE:  cpu time      3.5031: real time      3.5254
    MIXING:  cpu time      0.0285: real time      0.0287
    --------------------------------------------
      LOOP:  cpu time    136.3453: real time    137.4273

 eigenvalue-minimisations  :  4832
 total energy-change (2. order) :-0.6361583E+03  (-0.5172617E-05)
 number of electron     320.0000012 magnetization 
 augmentation part        9.4325544 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.000141 electrons x Angstroem
 Tr[quadrupol]     -1512.370908

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.044285 eV
 added-field ion interaction         31.348057 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21377E-01    rms(broyden)= 0.21376E-01
  rms(prec ) = 0.24447E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       254.39689893
  Ewald energy   TEWEN  =    565893.07839591
  -Hartree energ DENC   =   -577962.14997994
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.66749936
  PAW double counting   =     28861.97316682   -28928.56884780
  entropy T*S    EENTRO =        -0.00770319
  eigenvalues    EBANDS =     -3469.62825504
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.15832309 eV

  energy without entropy =     -636.15061990  energy(sigma->0) =     -636.15447150


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




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


    POTLOK:  cpu time      0.7252: real time      0.7299
    SETDIJ:  cpu time      0.0074: real time      0.0074
     EDDAV:  cpu time    147.6848: real time    148.9343
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      3.5042: real time      3.5280
    MIXING:  cpu time      0.0240: real time      0.0242
    --------------------------------------------
      LOOP:  cpu time    151.9476: real time    153.2257

 eigenvalue-minimisations  :  5504
 total energy-change (2. order) :-0.7478045E-01  (-0.3066290E-03)
 number of electron     320.0000012 magnetization 
 augmentation part        9.4574280 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.973605 electrons x Angstroem
 Tr[quadrupol]     -1512.249889

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.041966 eV
 added-field ion interaction         30.516308 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15879E+00    rms(broyden)= 0.15879E+00
  rms(prec ) = 0.20176E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0838
  0.0838

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       253.56746934
  Ewald energy   TEWEN  =    565893.07839591
  -Hartree energ DENC   =   -577961.14698382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.64378264
  PAW double counting   =     28860.22297293   -28926.81564819
  entropy T*S    EENTRO =        -0.00004573
  eigenvalues    EBANDS =     -3469.86354847
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.23310354 eV

  energy without entropy =     -636.23305781  energy(sigma->0) =     -636.23308067


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




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


    POTLOK:  cpu time      0.7253: real time      0.7296
    SETDIJ:  cpu time      0.0081: real time      0.0082
     EDDAV:  cpu time    145.9890: real time    147.2021
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      3.5004: real time      3.5266
    MIXING:  cpu time      0.0248: real time      0.0250
    --------------------------------------------
      LOOP:  cpu time    150.2489: real time    151.4927

 eigenvalue-minimisations  :  5440
 total energy-change (2. order) : 0.7427929E-01  (-0.2055050E-03)
 number of electron     320.0000012 magnetization 
 augmentation part        9.4398229 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996946 electrons x Angstroem
 Tr[quadrupol]     -1512.320115

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.044002 eV
 added-field ion interaction         31.247900 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31154E-01    rms(broyden)= 0.31152E-01
  rms(prec ) = 0.39620E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3155
  0.5258  0.1051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       254.29702536
  Ewald energy   TEWEN  =    565893.07839591
  -Hartree energ DENC   =   -577961.71812142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.66796873
  PAW double counting   =     28861.64687624   -28928.24153309
  entropy T*S    EENTRO =        -0.00509621
  eigenvalues    EBANDS =     -3469.96484162
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.15882425 eV

  energy without entropy =     -636.15372804  energy(sigma->0) =     -636.15627614


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




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


    POTLOK:  cpu time      0.7232: real time      0.7293
    SETDIJ:  cpu time      0.0070: real time      0.0070
     EDDAV:  cpu time    140.0126: real time    141.1809
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      3.5305: real time      3.5542
    MIXING:  cpu time      0.0253: real time      0.0255
    --------------------------------------------
      LOOP:  cpu time    144.2996: real time    145.4979

 eigenvalue-minimisations  :  5164
 total energy-change (2. order) :-0.1349752E-02  (-0.9699924E-04)
 number of electron     320.0000011 magnetization 
 augmentation part        9.4246112 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.001090 electrons x Angstroem
 Tr[quadrupol]     -1512.349991

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.044369 eV
 added-field ion interaction         31.377781 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74551E-01    rms(broyden)= 0.74550E-01
  rms(prec ) = 0.94646E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5373
  1.3123  0.1498  0.1498

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       254.42653891
  Ewald energy   TEWEN  =    565893.07839591
  -Hartree energ DENC   =   -577962.03284458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.67522668
  PAW double counting   =     28862.12655254   -28928.72186144
  entropy T*S    EENTRO =        -0.00918785
  eigenvalues    EBANDS =     -3469.78349603
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16017400 eV

  energy without entropy =     -636.15098615  energy(sigma->0) =     -636.15558008


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




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


    POTLOK:  cpu time      0.7221: real time      0.7275
    SETDIJ:  cpu time      0.0070: real time      0.0070
     EDDAV:  cpu time    123.1463: real time    124.1802
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      3.4942: real time      3.5182
    MIXING:  cpu time      0.0256: real time      0.0257
    --------------------------------------------
      LOOP:  cpu time    127.3971: real time    128.4606

 eigenvalue-minimisations  :  4380
 total energy-change (2. order) : 0.6995999E-03  (-0.1955703E-02)
 number of electron     320.0000012 magnetization 
 augmentation part        9.4398628 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996606 electrons x Angstroem
 Tr[quadrupol]     -1512.318823

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.043972 eV
 added-field ion interaction         31.237244 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34349E-01    rms(broyden)= 0.34348E-01
  rms(prec ) = 0.44725E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5476
  0.9534  0.9534  0.1418  0.1418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       254.28639936
  Ewald energy   TEWEN  =    565893.07839591
  -Hartree energ DENC   =   -577961.83026005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.67514483
  PAW double counting   =     28862.02224142   -28928.61747481
  entropy T*S    EENTRO =        -0.00468133
  eigenvalues    EBANDS =     -3469.84974158
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.15947440 eV

  energy without entropy =     -636.15479307  energy(sigma->0) =     -636.15713374


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




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


    POTLOK:  cpu time      0.7217: real time      0.7260
    SETDIJ:  cpu time      0.0070: real time      0.0070
     EDDAV:  cpu time    121.8964: real time    122.9021
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      3.5208: real time      3.5451
    MIXING:  cpu time      0.0268: real time      0.0269
    --------------------------------------------
      LOOP:  cpu time    126.1736: real time    127.2080

 eigenvalue-minimisations  :  4276
 total energy-change (2. order) : 0.8637763E-03  (-0.9708129E-05)
 number of electron     320.0000012 magnetization 
 augmentation part        9.4290867 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.000341 electrons x Angstroem
 Tr[quadrupol]     -1512.344043

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.044303 eV
 added-field ion interaction         31.354322 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36291E-01    rms(broyden)= 0.36290E-01
  rms(prec ) = 0.46539E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5710
  1.1741  1.1741  0.2357  0.1354  0.1354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       254.40314638
  Ewald energy   TEWEN  =    565893.07839591
  -Hartree energ DENC   =   -577962.03862621
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.67721113
  PAW double counting   =     28862.38999176   -28928.98513968
  entropy T*S    EENTRO =        -0.00822775
  eigenvalues    EBANDS =     -3469.75586401
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.15861062 eV

  energy without entropy =     -636.15038287  energy(sigma->0) =     -636.15449675


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




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


    POTLOK:  cpu time      0.7266: real time      0.7310
    SETDIJ:  cpu time      0.0070: real time      0.0070
     EDDAV:  cpu time    116.2158: real time    117.1888
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      3.4951: real time      3.5177
    MIXING:  cpu time      0.0269: real time      0.0270
    --------------------------------------------
      LOOP:  cpu time    120.4733: real time    121.4735

 eigenvalue-minimisations  :  4108
 total energy-change (2. order) : 0.4392680E-03  (-0.7231091E-05)
 number of electron     320.0000012 magnetization 
 augmentation part        9.4314885 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999897 electrons x Angstroem
 Tr[quadrupol]     -1512.337823

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.044263 eV
 added-field ion interaction         31.340388 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20429E-01    rms(broyden)= 0.20429E-01
  rms(prec ) = 0.26214E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6236
  1.1670  1.1670  0.7117  0.4200  0.1381  0.1381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       254.38925237
  Ewald energy   TEWEN  =    565893.07839591
  -Hartree energ DENC   =   -577961.95191108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.67494387
  PAW double counting   =     28862.37897643   -28928.97364255
  entropy T*S    EENTRO =        -0.00770872
  eigenvalues    EBANDS =     -3469.82697943
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.15817136 eV

  energy without entropy =     -636.15046263  energy(sigma->0) =     -636.15431699


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




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


    POTLOK:  cpu time      0.7217: real time      0.7259
    SETDIJ:  cpu time      0.0071: real time      0.0071
     EDDAV:  cpu time    107.9211: real time    108.8229
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      3.5172: real time      3.5416
    MIXING:  cpu time      0.0277: real time      0.0278
    --------------------------------------------
      LOOP:  cpu time    112.1959: real time    113.1264

 eigenvalue-minimisations  :  3696
 total energy-change (2. order) :-0.4031566E-03  (-0.4639990E-05)
 number of electron     320.0000012 magnetization 
 augmentation part        9.4294286 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.000191 electrons x Angstroem
 Tr[quadrupol]     -1512.328603

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.044289 eV
 added-field ion interaction         31.349614 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36775E-01    rms(broyden)= 0.36775E-01
  rms(prec ) = 0.47199E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6873
  1.4715  1.2440  0.7548  0.7548  0.3104  0.1378  0.1378

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       254.39845236
  Ewald energy   TEWEN  =    565893.07839591
  -Hartree energ DENC   =   -577961.83153743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.67306777
  PAW double counting   =     28862.33697304   -28928.93130445
  entropy T*S    EENTRO =        -0.00836747
  eigenvalues    EBANDS =     -3469.95475609
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.15857451 eV

  energy without entropy =     -636.15020704  energy(sigma->0) =     -636.15439077


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




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


    POTLOK:  cpu time      0.7221: real time      0.7269
    SETDIJ:  cpu time      0.0070: real time      0.0070
     EDDAV:  cpu time     98.6671: real time     99.4894
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      3.4928: real time      3.5157
    MIXING:  cpu time      0.0279: real time      0.0280
    --------------------------------------------
      LOOP:  cpu time    102.9178: real time    103.7678

 eigenvalue-minimisations  :  3288
 total energy-change (2. order) : 0.6291565E-03  (-0.1287654E-03)
 number of electron     320.0000012 magnetization 
 augmentation part        9.4339940 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999110 electrons x Angstroem
 Tr[quadrupol]     -1512.315741

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.044194 eV
 added-field ion interaction         31.315747 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36981E-02    rms(broyden)= 0.36966E-02
  rms(prec ) = 0.46084E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7726
  1.7328  1.7328  0.8188  0.8188  0.4787  0.1378  0.1378  0.3234

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       254.36468082
  Ewald energy   TEWEN  =    565893.07839591
  -Hartree energ DENC   =   -577961.73157429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.67263245
  PAW double counting   =     28862.32528808   -28928.91951160
  entropy T*S    EENTRO =        -0.00704796
  eigenvalues    EBANDS =     -3470.02131062
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.15794536 eV

  energy without entropy =     -636.15089739  energy(sigma->0) =     -636.15442137


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




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


    POTLOK:  cpu time      0.7200: real time      0.7248
    SETDIJ:  cpu time      0.0070: real time      0.0070
     EDDAV:  cpu time    100.3296: real time    101.1643
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      3.5156: real time      3.5392
    MIXING:  cpu time      0.0279: real time      0.0281
    --------------------------------------------
      LOOP:  cpu time    104.6013: real time    105.4646

 eigenvalue-minimisations  :  3384
 total energy-change (2. order) :-0.7317969E-04  (-0.6296146E-06)
 number of electron     320.0000012 magnetization 
 augmentation part        9.4328241 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999319 electrons x Angstroem
 Tr[quadrupol]     -1512.303899

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.044212 eV
 added-field ion interaction         31.322272 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12230E-01    rms(broyden)= 0.12230E-01
  rms(prec ) = 0.15712E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8880
  2.4104  1.8188  1.0151  1.0151  0.5716  0.5716  0.1378  0.1378  0.3140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       254.37118721
  Ewald energy   TEWEN  =    565893.07839591
  -Hartree energ DENC   =   -577961.60370397
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.67126817
  PAW double counting   =     28862.27136729   -28928.86533352
  entropy T*S    EENTRO =        -0.00748884
  eigenvalues    EBANDS =     -3470.15421264
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.15801853 eV

  energy without entropy =     -636.15052970  energy(sigma->0) =     -636.15427412


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




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


    POTLOK:  cpu time      0.7209: real time      0.7256
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time     95.2973: real time     96.0759
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      3.4927: real time      3.5187
    MIXING:  cpu time      0.0287: real time      0.0288
    --------------------------------------------
      LOOP:  cpu time     99.5476: real time    100.3571

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) : 0.6413428E-04  (-0.4141146E-06)
 number of electron     320.0000012 magnetization 
 augmentation part        9.4338813 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998966 electrons x Angstroem
 Tr[quadrupol]     -1512.287185

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.044181 eV
 added-field ion interaction         31.311231 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53164E-02    rms(broyden)= 0.53164E-02
  rms(prec ) = 0.68259E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9559
  2.2749  1.8842  1.8842  0.8638  0.8638  0.5986  0.5986  0.1378  0.1378  0.3150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       254.36017787
  Ewald energy   TEWEN  =    565893.07839591
  -Hartree energ DENC   =   -577961.45214432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.67033696
  PAW double counting   =     28862.21121267   -28928.80505787
  entropy T*S    EENTRO =        -0.00720365
  eigenvalues    EBANDS =     -3470.29417382
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.15795440 eV

  energy without entropy =     -636.15075075  energy(sigma->0) =     -636.15435257


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




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


    POTLOK:  cpu time      0.7225: real time      0.7281
    SETDIJ:  cpu time      0.0073: real time      0.0074
     EDDAV:  cpu time     92.3787: real time     93.2042
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      3.5328: real time      3.5629
    MIXING:  cpu time      0.0288: real time      0.0289
    --------------------------------------------
      LOOP:  cpu time     96.6713: real time     97.5326

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.1521565E-04  (-0.2030468E-06)
 number of electron     320.0000012 magnetization 
 augmentation part        9.4345956 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998692 electrons x Angstroem
 Tr[quadrupol]     -1512.269759

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.044157 eV
 added-field ion interaction         31.302621 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45583E-03    rms(broyden)= 0.45534E-03
  rms(prec ) = 0.57235E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0148
  2.8408  2.2729  1.6665  0.9117  0.9117  0.7383  0.6151  0.6151  0.1378  0.1378
  0.3150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       254.35159182
  Ewald energy   TEWEN  =    565893.07839591
  -Hartree energ DENC   =   -577961.30828819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.67017143
  PAW double counting   =     28862.17984987   -28928.77371020
  entropy T*S    EENTRO =        -0.00697582
  eigenvalues    EBANDS =     -3470.42947586
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.15793918 eV

  energy without entropy =     -636.15096336  energy(sigma->0) =     -636.15445127


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




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


    POTLOK:  cpu time      0.7194: real time      0.7238
    SETDIJ:  cpu time      0.0070: real time      0.0071
     EDDAV:  cpu time     89.8421: real time     90.6134
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      3.4884: real time      3.5122
    MIXING:  cpu time      0.0298: real time      0.0299
    --------------------------------------------
      LOOP:  cpu time     94.0876: real time     94.8873

 eigenvalue-minimisations  :  2896
 total energy-change (2. order) :-0.1285181E-05  (-0.1212892E-06)
 number of electron     320.0000012 magnetization 
 augmentation part        9.4348606 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998550 electrons x Angstroem
 Tr[quadrupol]     -1512.254975

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.044144 eV
 added-field ion interaction         31.298176 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13964E-02    rms(broyden)= 0.13964E-02
  rms(prec ) = 0.18189E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0700
  3.3488  2.1123  1.5364  1.5364  0.8894  0.8894  0.7284  0.6043  0.6043  0.1378
  0.1378  0.3150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       254.34715925
  Ewald energy   TEWEN  =    565893.07839591
  -Hartree energ DENC   =   -577961.18841015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.67008073
  PAW double counting   =     28862.18149075   -28928.77535506
  entropy T*S    EENTRO =        -0.00688936
  eigenvalues    EBANDS =     -3470.54491440
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.15794047 eV

  energy without entropy =     -636.15105111  energy(sigma->0) =     -636.15449579


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




--------------------------------------- Iteration      1(  14)  ---------------------------------------


    POTLOK:  cpu time      0.7135: real time      0.7252
    SETDIJ:  cpu time      0.0070: real time      0.0070
     EDDAV:  cpu time     88.2496: real time     89.0039
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     88.9710: real time     89.7370

 eigenvalue-minimisations  :  2816
 total energy-change (2. order) : 0.8671777E-06  (-0.4189179E-07)
 number of electron     320.0000012 magnetization 
 augmentation part        9.4348606 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998543 electrons x Angstroem
 Tr[quadrupol]     -1512.243382

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.044144 eV
 added-field ion interaction         31.297949 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       254.34693328
  Ewald energy   TEWEN  =    565893.07839591
  -Hartree energ DENC   =   -577961.09527988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.66999962
  PAW double counting   =     28862.19662959   -28928.79048279
  entropy T*S    EENTRO =        -0.00694696
  eigenvalues    EBANDS =     -3470.63769023
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.15793960 eV

  energy without entropy =     -636.15099265  energy(sigma->0) =     -636.15446613


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




 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 -61.4469       2 -60.7883       3 -60.5592       4 -56.7549       5 -59.2936
       6 -57.1773       7 -57.3885       8 -57.5999       9 -57.8116      10 -56.5435
      11 -60.3493      12 -58.0234      13 -58.2353      14 -59.7154      15 -59.9263
      16 -58.4472      17 -58.6591      18 -58.8709      19 -59.0824      20 -60.1372
      21 -56.3318      22 -56.9661      23 -55.4872      24 -54.9523      25 -61.5563
      26 -56.1199      27 -55.9082      28 -59.5046      29 -55.2697      30 -55.6960
      31 -60.9609      32 -55.0270      33 -39.0478      34 -38.8134      35 -41.8017
      36 -42.0136      37 -45.5232      38 -38.5446      39 -42.2256      40 -42.4374
      41 -43.7042      42 -43.4932      43 -45.6707      44 -44.7258      45 -41.5898
      46 -44.5871      47 -39.8983      48 -44.3355      49 -39.6864      50 -40.1101
      51 -40.3216      52 -43.0715      53 -42.6491      54 -40.5329      55 -40.7441
      56 -39.4743      57 -43.2824      58 -39.2641      59 -40.9552      60 -41.1665
      61 -44.1284      62 -43.9152      63 -41.3781      64 -42.8605      65 -74.1467
      66 -73.5132      67 -73.9361      68 -74.5524      69 -74.3697      70 -73.7243
      71 -73.0916      72 -71.3986      73 -72.6694      74 -68.6639      75 -68.5441
      76 -69.0760      77 -68.8580      78 -69.4953      79 -69.2831      80 -69.9188
      81 -69.7070      82 -70.3419      83 -70.1305      84 -70.7643      85 -70.5531
      86 -71.1869      87 -70.9755      88 -71.6104      89 -74.9077      90 -72.0342
      91 -71.8223      92 -72.4579      93 -72.2461      94 -72.8806      95 -73.3024
      96 -75.0089
 
 
 
 E-fermi :  -3.1178     XC(G=0):  -4.8412     alpha+bet : -3.2646

 Fermi energy:        -3.1177636984

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.2246      2.00000
      2     -24.0897      2.00000
      3     -23.7291      2.00000
      4     -23.5240      2.00000
      5     -23.3058      2.00000
      6     -23.0939      2.00000
      7     -22.8823      2.00000
      8     -22.6712      2.00000
      9     -22.4604      2.00000
     10     -22.2496      2.00000
     11     -22.0386      2.00000
     12     -21.8274      2.00000
     13     -21.6159      2.00000
     14     -21.4041      2.00000
     15     -21.1922      2.00000
     16     -20.9802      2.00000
     17     -20.7683      2.00000
     18     -20.5565      2.00000
     19     -20.3449      2.00000
     20     -20.1335      2.00000
     21     -19.9222      2.00000
     22     -19.7111      2.00000
     23     -19.4999      2.00000
     24     -19.2885      2.00000
     25     -19.0768      2.00000
     26     -18.8649      2.00000
     27     -18.6531      2.00000
     28     -18.4412      2.00000
     29     -18.2311      2.00000
     30     -18.0130      2.00000
     31     -17.7839      2.00000
     32     -17.6291      2.00000
     33     -15.9368      2.00000
     34     -15.8505      2.00000
     35     -15.3055      2.00000
     36     -15.1386      2.00000
     37     -14.8744      2.00000
     38     -14.6719      2.00000
     39     -14.4537      2.00000
     40     -14.2435      2.00000
     41     -14.0319      2.00000
     42     -13.8211      2.00000
     43     -13.6101      2.00000
     44     -13.3990      2.00000
     45     -13.1875      2.00000
     46     -12.9759      2.00000
     47     -12.7641      2.00000
     48     -12.5522      2.00000
     49     -12.3403      2.00000
     50     -12.1285      2.00000
     51     -11.9169      2.00000
     52     -11.7053      2.00000
     53     -11.4940      2.00000
     54     -11.2828      2.00000
     55     -11.0715      2.00000
     56     -10.8602      2.00000
     57     -10.7897      2.00000
     58     -10.6486      2.00000
     59     -10.5819      2.00000
     60     -10.5492      2.00000
     61     -10.4368      2.00000
     62     -10.2250      2.00000
     63     -10.1839      2.00000
     64     -10.1761      2.00000
     65     -10.0648      2.00000
     66     -10.0121      2.00000
     67      -9.9656      2.00000
     68      -9.8066      2.00000
     69      -9.8062      2.00000
     70      -9.7946      2.00000
     71      -9.7116      2.00000
     72      -9.5780      2.00000
     73      -9.5737      2.00000
     74      -9.5427      2.00000
     75      -9.5002      2.00000
     76      -9.3091      2.00000
     77      -9.2956      2.00000
     78      -9.2829      2.00000
     79      -9.2765      2.00000
     80      -9.0908      2.00000
     81      -9.0734      2.00000
     82      -9.0715      2.00000
     83      -9.0177      2.00000
     84      -8.8764      2.00000
     85      -8.8599      2.00000
     86      -8.8590      2.00000
     87      -8.6644      2.00000
     88      -8.6488      2.00000
     89      -8.6470      2.00000
     90      -8.4531      2.00000
     91      -8.4376      2.00000
     92      -8.4356      2.00000
     93      -8.2421      2.00000
     94      -8.2262      2.00000
     95      -8.2244      2.00000
     96      -8.0312      2.00000
     97      -8.0148      2.00000
     98      -8.0132      2.00000
     99      -7.8201      2.00000
    100      -7.8031      2.00000
    101      -7.8019      2.00000
    102      -7.6089      2.00000
    103      -7.5914      2.00000
    104      -7.5905      2.00000
    105      -7.3974      2.00000
    106      -7.3796      2.00000
    107      -7.3789      2.00000
    108      -7.1857      2.00000
    109      -7.1678      2.00000
    110      -7.1672      2.00000
    111      -6.9739      2.00000
    112      -6.9562      2.00000
    113      -6.9555      2.00000
    114      -6.7620      2.00000
    115      -6.7446      2.00000
    116      -6.7437      2.00000
    117      -6.5501      2.00000
    118      -6.5331      2.00000
    119      -6.5320      2.00000
    120      -6.3384      2.00000
    121      -6.3217      2.00000
    122      -6.3204      2.00000
    123      -6.1268      2.00000
    124      -6.1103      2.00000
    125      -6.1090      2.00000
    126      -5.9153      2.00000
    127      -5.8988      2.00000
    128      -5.8975      2.00000
    129      -5.7040      2.00000
    130      -5.6871      2.00000
    131      -5.6861      2.00000
    132      -5.4928      2.00000
    133      -5.4747      2.00000
    134      -5.4744      2.00000
    135      -5.2814      2.00000
    136      -5.2632      2.00000
    137      -5.2600      2.00000
    138      -5.0700      2.00000
    139      -5.0516      2.00000
    140      -5.0366      2.00000
    141      -4.8584      2.00000
    142      -4.8396      2.00000
    143      -4.8118      2.00000
    144      -4.6467      2.00000
    145      -4.6253      2.00000
    146      -4.5335      2.00000
    147      -4.4346      2.00000
    148      -4.4020      2.00000
    149      -4.2821      2.00000
    150      -4.2210      2.00000
    151      -4.1590      2.00000
    152      -3.9980      2.00000
    153      -3.8859      2.00000
    154      -3.7535      2.00000
    155      -3.7386      2.00000
    156      -3.5695      2.00000
    157      -3.4618      2.00000
    158      -3.2564      2.00000
    159      -3.1315      1.66693
    160      -3.0916      0.06412
    161      -3.0514      0.00000
    162      -2.3563      0.00000
    163      -1.9438      0.00000
    164      -1.9106      0.00000
    165      -1.8541      0.00000
    166      -1.6194      0.00000
    167      -1.5887      0.00000
    168      -1.5044      0.00000
    169      -1.3014      0.00000
    170      -1.2438      0.00000
    171      -1.1961      0.00000
    172      -1.0293      0.00000
    173      -0.9954      0.00000
    174      -0.7779      0.00000
    175      -0.7425      0.00000
    176      -0.5806      0.00000
    177      -0.5403      0.00000
    178      -0.5138      0.00000
    179      -0.3139      0.00000
    180      -0.2923      0.00000
    181      -0.0950      0.00000
    182      -0.0773      0.00000
    183       0.1197      0.00000
    184       0.1352      0.00000
    185       0.2184      0.00000
    186       0.3323      0.00000
    187       0.3467      0.00000
    188       0.4395      0.00000
    189       0.5442      0.00000
    190       0.5580      0.00000
    191       0.7559      0.00000
    192       0.7694      0.00000
    193       0.8704      0.00000
    194       0.9675      0.00000
    195       0.9809      0.00000
    196       1.1225      0.00000
    197       1.1791      0.00000
    198       1.1926      0.00000
    199       1.2987      0.00000
    200       1.3907      0.00000
    201       1.4043      0.00000
    202       1.4057      0.00000
    203       1.6023      0.00000
    204       1.6161      0.00000
    205       1.6336      0.00000
    206       1.8138      0.00000
    207       1.8278      0.00000
    208       1.8579      0.00000
    209       2.0253      0.00000
    210       2.0395      0.00000
    211       2.0763      0.00000
    212       2.1240      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.2012      2.00000
      2     -24.0913      2.00000
      3     -23.7157      2.00000
      4     -23.5159      2.00000
      5     -23.2964      2.00000
      6     -23.0848      2.00000
      7     -22.8731      2.00000
      8     -22.6621      2.00000
      9     -22.4513      2.00000
     10     -22.2404      2.00000
     11     -22.0295      2.00000
     12     -21.8183      2.00000
     13     -21.6067      2.00000
     14     -21.3950      2.00000
     15     -21.1831      2.00000
     16     -20.9711      2.00000
     17     -20.7592      2.00000
     18     -20.5474      2.00000
     19     -20.3358      2.00000
     20     -20.1244      2.00000
     21     -19.9131      2.00000
     22     -19.7020      2.00000
     23     -19.4908      2.00000
     24     -19.2794      2.00000
     25     -19.0677      2.00000
     26     -18.8558      2.00000
     27     -18.6440      2.00000
     28     -18.4320      2.00000
     29     -18.2222      2.00000
     30     -18.0044      2.00000
     31     -17.7740      2.00000
     32     -17.6290      2.00000
     33     -15.9144      2.00000
     34     -15.8383      2.00000
     35     -15.2924      2.00000
     36     -15.1265      2.00000
     37     -14.8621      2.00000
     38     -14.6598      2.00000
     39     -14.4415      2.00000
     40     -14.2313      2.00000
     41     -14.0198      2.00000
     42     -13.8089      2.00000
     43     -13.5979      2.00000
     44     -13.3868      2.00000
     45     -13.1754      2.00000
     46     -12.9638      2.00000
     47     -12.7519      2.00000
     48     -12.5401      2.00000
     49     -12.3282      2.00000
     50     -12.1164      2.00000
     51     -11.9047      2.00000
     52     -11.6932      2.00000
     53     -11.4819      2.00000
     54     -11.2706      2.00000
     55     -11.0594      2.00000
     56     -10.8480      2.00000
     57     -10.8019      2.00000
     58     -10.6365      2.00000
     59     -10.6306      2.00000
     60     -10.4504      2.00000
     61     -10.4246      2.00000
     62     -10.2555      2.00000
     63     -10.2128      2.00000
     64     -10.1804      2.00000
     65     -10.0073      2.00000
     66     -10.0049      2.00000
     67     -10.0000      2.00000
     68      -9.9168      2.00000
     69      -9.7824      2.00000
     70      -9.7746      2.00000
     71      -9.7430      2.00000
     72      -9.6416      2.00000
     73      -9.5616      2.00000
     74      -9.5331      2.00000
     75      -9.5046      2.00000
     76      -9.3884      2.00000
     77      -9.3153      2.00000
     78      -9.2709      2.00000
     79      -9.2639      2.00000
     80      -9.1685      2.00000
     81      -9.1043      2.00000
     82      -9.0546      2.00000
     83      -9.0069      2.00000
     84      -8.9552      2.00000
     85      -8.8927      2.00000
     86      -8.8417      2.00000
     87      -8.7430      2.00000
     88      -8.6816      2.00000
     89      -8.6302      2.00000
     90      -8.5318      2.00000
     91      -8.4704      2.00000
     92      -8.4190      2.00000
     93      -8.3208      2.00000
     94      -8.2591      2.00000
     95      -8.2080      2.00000
     96      -8.1099      2.00000
     97      -8.0475      2.00000
     98      -7.9969      2.00000
     99      -7.8989      2.00000
    100      -7.8359      2.00000
    101      -7.7856      2.00000
    102      -7.6877      2.00000
    103      -7.6241      2.00000
    104      -7.5741      2.00000
    105      -7.4762      2.00000
    106      -7.4123      2.00000
    107      -7.3625      2.00000
    108      -7.2645      2.00000
    109      -7.2006      2.00000
    110      -7.1507      2.00000
    111      -7.0527      2.00000
    112      -6.9889      2.00000
    113      -6.9389      2.00000
    114      -6.8408      2.00000
    115      -6.7774      2.00000
    116      -6.7271      2.00000
    117      -6.6289      2.00000
    118      -6.5659      2.00000
    119      -6.5154      2.00000
    120      -6.4171      2.00000
    121      -6.3545      2.00000
    122      -6.3038      2.00000
    123      -6.2055      2.00000
    124      -6.1431      2.00000
    125      -6.0923      2.00000
    126      -5.9941      2.00000
    127      -5.9317      2.00000
    128      -5.8810      2.00000
    129      -5.7827      2.00000
    130      -5.7199      2.00000
    131      -5.6696      2.00000
    132      -5.5715      2.00000
    133      -5.5074      2.00000
    134      -5.4582      2.00000
    135      -5.3602      2.00000
    136      -5.2935      2.00000
    137      -5.2468      2.00000
    138      -5.1487      2.00000
    139      -5.0712      2.00000
    140      -5.0352      2.00000
    141      -4.9369      2.00000
    142      -4.8469      2.00000
    143      -4.8234      2.00000
    144      -4.7249      2.00000
    145      -4.6108      2.00000
    146      -4.5740      2.00000
    147      -4.5115      2.00000
    148      -4.3931      2.00000
    149      -4.3230      2.00000
    150      -4.2924      2.00000
    151      -4.1602      2.00000
    152      -4.0812      2.00000
    153      -3.9004      2.00000
    154      -3.8445      2.00000
    155      -3.8219      2.00000
    156      -3.5959      2.00000
    157      -3.5462      2.00000
    158      -3.2408      2.00000
    159      -3.1857      2.00000
    160      -3.1517      1.98345
    161      -2.9807      0.00000
    162      -2.2836      0.00000
    163      -2.2725      0.00000
    164      -2.0362      0.00000
    165      -1.9576      0.00000
    166      -1.6241      0.00000
    167      -1.5796      0.00000
    168      -1.4026      0.00000
    169      -1.3157      0.00000
    170      -1.2333      0.00000
    171      -1.1279      0.00000
    172      -1.0512      0.00000
    173      -1.0427      0.00000
    174      -0.9095      0.00000
    175      -0.8181      0.00000
    176      -0.8106      0.00000
    177      -0.6830      0.00000
    178      -0.5799      0.00000
    179      -0.4689      0.00000
    180      -0.3588      0.00000
    181      -0.2558      0.00000
    182      -0.2175      0.00000
    183      -0.1430      0.00000
    184      -0.0440      0.00000
    185       0.0700      0.00000
    186       0.1675      0.00000
    187       0.2819      0.00000
    188       0.3789      0.00000
    189       0.4936      0.00000
    190       0.5803      0.00000
    191       0.5904      0.00000
    192       0.7052      0.00000
    193       0.8020      0.00000
    194       0.8555      0.00000
    195       0.9168      0.00000
    196       1.0138      0.00000
    197       1.1285      0.00000
    198       1.2255      0.00000
    199       1.3330      0.00000
    200       1.3401      0.00000
    201       1.4373      0.00000
    202       1.5518      0.00000
    203       1.5745      0.00000
    204       1.6490      0.00000
    205       1.6759      0.00000
    206       1.7634      0.00000
    207       1.8418      0.00000
    208       1.8605      0.00000
    209       1.9749      0.00000
    210       2.0563      0.00000
    211       2.0720      0.00000
    212       2.1866      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.1501      2.00000
      2     -24.1070      2.00000
      3     -23.6933      2.00000
      4     -23.5030      2.00000
      5     -23.2809      2.00000
      6     -23.0701      2.00000
      7     -22.8583      2.00000
      8     -22.6472      2.00000
      9     -22.4364      2.00000
     10     -22.2256      2.00000
     11     -22.0147      2.00000
     12     -21.8034      2.00000
     13     -21.5919      2.00000
     14     -21.3801      2.00000
     15     -21.1682      2.00000
     16     -20.9563      2.00000
     17     -20.7444      2.00000
     18     -20.5326      2.00000
     19     -20.3209      2.00000
     20     -20.1095      2.00000
     21     -19.8983      2.00000
     22     -19.6871      2.00000
     23     -19.4759      2.00000
     24     -19.2645      2.00000
     25     -19.0529      2.00000
     26     -18.8410      2.00000
     27     -18.6292      2.00000
     28     -18.4170      2.00000
     29     -18.2079      2.00000
     30     -17.9904      2.00000
     31     -17.7568      2.00000
     32     -17.6302      2.00000
     33     -15.8777      2.00000
     34     -15.8186      2.00000
     35     -15.2709      2.00000
     36     -15.1072      2.00000
     37     -14.8423      2.00000
     38     -14.6404      2.00000
     39     -14.4221      2.00000
     40     -14.2119      2.00000
     41     -14.0003      2.00000
     42     -13.7895      2.00000
     43     -13.5785      2.00000
     44     -13.3674      2.00000
     45     -13.1560      2.00000
     46     -12.9443      2.00000
     47     -12.7325      2.00000
     48     -12.5206      2.00000
     49     -12.3087      2.00000
     50     -12.0969      2.00000
     51     -11.8853      2.00000
     52     -11.6738      2.00000
     53     -11.4624      2.00000
     54     -11.2512      2.00000
     55     -11.0399      2.00000
     56     -10.8322      2.00000
     57     -10.8286      2.00000
     58     -10.7360      2.00000
     59     -10.6170      2.00000
     60     -10.4052      2.00000
     61     -10.3207      2.00000
     62     -10.2532      2.00000
     63     -10.2131      2.00000
     64     -10.1934      2.00000
     65     -10.0832      2.00000
     66     -10.0474      2.00000
     67      -9.9985      2.00000
     68      -9.9805      2.00000
     69      -9.8123      2.00000
     70      -9.7629      2.00000
     71      -9.7244      2.00000
     72      -9.6822      2.00000
     73      -9.6054      2.00000
     74      -9.5424      2.00000
     75      -9.4853      2.00000
     76      -9.4531      2.00000
     77      -9.3869      2.00000
     78      -9.2684      2.00000
     79      -9.2432      2.00000
     80      -9.2390      2.00000
     81      -9.1766      2.00000
     82      -9.0533      2.00000
     83      -9.0257      2.00000
     84      -8.9904      2.00000
     85      -8.9648      2.00000
     86      -8.8416      2.00000
     87      -8.8143      2.00000
     88      -8.7538      2.00000
     89      -8.6302      2.00000
     90      -8.6031      2.00000
     91      -8.5425      2.00000
     92      -8.4193      2.00000
     93      -8.3922      2.00000
     94      -8.3312      2.00000
     95      -8.2084      2.00000
     96      -8.1814      2.00000
     97      -8.1197      2.00000
     98      -7.9974      2.00000
     99      -7.9704      2.00000
    100      -7.9080      2.00000
    101      -7.7862      2.00000
    102      -7.7592      2.00000
    103      -7.6962      2.00000
    104      -7.5748      2.00000
    105      -7.5477      2.00000
    106      -7.4844      2.00000
    107      -7.3630      2.00000
    108      -7.3359      2.00000
    109      -7.2726      2.00000
    110      -7.1512      2.00000
    111      -7.1240      2.00000
    112      -7.0610      2.00000
    113      -6.9393      2.00000
    114      -6.9121      2.00000
    115      -6.8494      2.00000
    116      -6.7274      2.00000
    117      -6.7002      2.00000
    118      -6.6380      2.00000
    119      -6.5156      2.00000
    120      -6.4884      2.00000
    121      -6.4266      2.00000
    122      -6.3039      2.00000
    123      -6.2768      2.00000
    124      -6.2152      2.00000
    125      -6.0925      2.00000
    126      -6.0654      2.00000
    127      -6.0038      2.00000
    128      -5.8812      2.00000
    129      -5.8541      2.00000
    130      -5.7922      2.00000
    131      -5.6699      2.00000
    132      -5.6429      2.00000
    133      -5.5799      2.00000
    134      -5.4587      2.00000
    135      -5.4317      2.00000
    136      -5.3666      2.00000
    137      -5.2471      2.00000
    138      -5.2203      2.00000
    139      -5.1464      2.00000
    140      -5.0351      2.00000
    141      -5.0087      2.00000
    142      -4.9232      2.00000
    143      -4.8224      2.00000
    144      -4.7968      2.00000
    145      -4.6596      2.00000
    146      -4.6085      2.00000
    147      -4.5849      2.00000
    148      -4.4079      2.00000
    149      -4.3809      2.00000
    150      -4.3728      2.00000
    151      -4.1835      2.00000
    152      -4.1589      2.00000
    153      -3.9828      2.00000
    154      -3.9536      2.00000
    155      -3.9300      2.00000
    156      -3.6742      2.00000
    157      -3.6337      2.00000
    158      -3.2904      2.00000
    159      -3.2297      2.00000
    160      -3.2112      2.00000
    161      -3.2008      2.00000
    162      -2.6297      0.00000
    163      -2.1469      0.00000
    164      -2.1441      0.00000
    165      -2.0191      0.00000
    166      -1.9004      0.00000
    167      -1.6288      0.00000
    168      -1.5418      0.00000
    169      -1.4198      0.00000
    170      -1.3862      0.00000
    171      -1.3469      0.00000
    172      -1.1542      0.00000
    173      -1.0805      0.00000
    174      -0.9458      0.00000
    175      -0.8683      0.00000
    176      -0.7304      0.00000
    177      -0.6472      0.00000
    178      -0.5192      0.00000
    179      -0.4352      0.00000
    180      -0.3074      0.00000
    181      -0.2231      0.00000
    182      -0.1684      0.00000
    183      -0.1479      0.00000
    184      -0.0960      0.00000
    185      -0.0119      0.00000
    186       0.1155      0.00000
    187       0.1742      0.00000
    188       0.1993      0.00000
    189       0.3271      0.00000
    190       0.4106      0.00000
    191       0.5385      0.00000
    192       0.5405      0.00000
    193       0.6221      0.00000
    194       0.7505      0.00000
    195       0.8337      0.00000
    196       0.9219      0.00000
    197       0.9623      0.00000
    198       1.0455      0.00000
    199       1.1633      0.00000
    200       1.1739      0.00000
    201       1.2573      0.00000
    202       1.3855      0.00000
    203       1.4691      0.00000
    204       1.5970      0.00000
    205       1.6544      0.00000
    206       1.6808      0.00000
    207       1.7378      0.00000
    208       1.8084      0.00000
    209       1.8924      0.00000
    210       2.0017      0.00000
    211       2.0198      0.00000
    212       2.1039      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -24.2085      2.00000
      2     -24.0988      2.00000
      3     -23.7230      2.00000
      4     -23.5232      2.00000
      5     -23.3037      2.00000
      6     -23.0922      2.00000
      7     -22.8805      2.00000
      8     -22.6694      2.00000
      9     -22.4586      2.00000
     10     -22.2478      2.00000
     11     -22.0368      2.00000
     12     -21.8256      2.00000
     13     -21.6141      2.00000
     14     -21.4023      2.00000
     15     -21.1904      2.00000
     16     -20.9785      2.00000
     17     -20.7665      2.00000
     18     -20.5548      2.00000
     19     -20.3431      2.00000
     20     -20.1317      2.00000
     21     -19.9205      2.00000
     22     -19.7093      2.00000
     23     -19.4981      2.00000
     24     -19.2867      2.00000
     25     -19.0751      2.00000
     26     -18.8632      2.00000
     27     -18.6514      2.00000
     28     -18.4394      2.00000
     29     -18.2296      2.00000
     30     -18.0118      2.00000
     31     -17.7810      2.00000
     32     -17.6354      2.00000
     33     -15.9326      2.00000
     34     -15.8583      2.00000
     35     -15.3132      2.00000
     36     -15.1475      2.00000
     37     -14.8829      2.00000
     38     -14.6807      2.00000
     39     -14.4623      2.00000
     40     -14.2521      2.00000
     41     -14.0406      2.00000
     42     -13.8298      2.00000
     43     -13.6188      2.00000
     44     -13.4076      2.00000
     45     -13.1962      2.00000
     46     -12.9846      2.00000
     47     -12.7728      2.00000
     48     -12.5609      2.00000
     49     -12.3490      2.00000
     50     -12.1372      2.00000
     51     -11.9255      2.00000
     52     -11.7140      2.00000
     53     -11.5027      2.00000
     54     -11.2914      2.00000
     55     -11.0802      2.00000
     56     -10.8821      2.00000
     57     -10.8688      2.00000
     58     -10.6573      2.00000
     59     -10.6470      2.00000
     60     -10.4455      2.00000
     61     -10.4013      2.00000
     62     -10.2388      2.00000
     63     -10.2337      2.00000
     64     -10.1328      2.00000
     65     -10.0332      2.00000
     66     -10.0208      2.00000
     67      -9.9993      2.00000
     68      -9.8123      2.00000
     69      -9.8031      2.00000
     70      -9.7974      2.00000
     71      -9.7052      2.00000
     72      -9.5823      2.00000
     73      -9.5757      2.00000
     74      -9.5587      2.00000
     75      -9.4526      2.00000
     76      -9.3536      2.00000
     77      -9.3015      2.00000
     78      -9.2841      2.00000
     79      -9.2200      2.00000
     80      -9.1413      2.00000
     81      -9.0884      2.00000
     82      -9.0271      2.00000
     83      -9.0048      2.00000
     84      -8.9284      2.00000
     85      -8.8741      2.00000
     86      -8.7923      2.00000
     87      -8.7172      2.00000
     88      -8.6625      2.00000
     89      -8.5809      2.00000
     90      -8.5058      2.00000
     91      -8.4513      2.00000
     92      -8.3698      2.00000
     93      -8.2945      2.00000
     94      -8.2403      2.00000
     95      -8.1586      2.00000
     96      -8.0831      2.00000
     97      -8.0294      2.00000
     98      -7.9474      2.00000
     99      -7.8716      2.00000
    100      -7.8184      2.00000
    101      -7.7361      2.00000
    102      -7.6599      2.00000
    103      -7.6072      2.00000
    104      -7.5246      2.00000
    105      -7.4482      2.00000
    106      -7.3957      2.00000
    107      -7.3129      2.00000
    108      -7.2365      2.00000
    109      -7.1840      2.00000
    110      -7.1011      2.00000
    111      -7.0248      2.00000
    112      -6.9721      2.00000
    113      -6.8893      2.00000
    114      -6.8132      2.00000
    115      -6.7602      2.00000
    116      -6.6776      2.00000
    117      -6.6017      2.00000
    118      -6.5484      2.00000
    119      -6.4659      2.00000
    120      -6.3902      2.00000
    121      -6.3366      2.00000
    122      -6.2544      2.00000
    123      -6.1788      2.00000
    124      -6.1250      2.00000
    125      -6.0429      2.00000
    126      -5.9673      2.00000
    127      -5.9135      2.00000
    128      -5.8315      2.00000
    129      -5.7555      2.00000
    130      -5.7022      2.00000
    131      -5.6201      2.00000
    132      -5.5431      2.00000
    133      -5.4910      2.00000
    134      -5.4084      2.00000
    135      -5.3293      2.00000
    136      -5.2797      2.00000
    137      -5.1960      2.00000
    138      -5.1080      2.00000
    139      -5.0683      2.00000
    140      -4.9833      2.00000
    141      -4.8838      2.00000
    142      -4.8567      2.00000
    143      -4.7682      2.00000
    144      -4.6449      2.00000
    145      -4.6166      2.00000
    146      -4.5543      2.00000
    147      -4.4330      2.00000
    148      -4.3561      2.00000
    149      -4.3305      2.00000
    150      -4.2204      2.00000
    151      -4.1035      2.00000
    152      -4.0016      2.00000
    153      -3.9304      2.00000
    154      -3.8073      2.00000
    155      -3.7641      2.00000
    156      -3.5236      2.00000
    157      -3.4744      2.00000
    158      -3.2552      2.00000
    159      -3.1266      1.46858
    160      -3.1214      1.20467
    161      -3.1170      0.95594
    162      -2.4393      0.00000
    163      -2.1170      0.00000
    164      -1.8805      0.00000
    165      -1.7323      0.00000
    166      -1.6468      0.00000
    167      -1.4701      0.00000
    168      -1.3367      0.00000
    169      -1.2428      0.00000
    170      -1.1985      0.00000
    171      -1.1382      0.00000
    172      -1.0135      0.00000
    173      -0.9678      0.00000
    174      -0.9203      0.00000
    175      -0.7617      0.00000
    176      -0.7251      0.00000
    177      -0.5395      0.00000
    178      -0.5036      0.00000
    179      -0.3290      0.00000
    180      -0.3201      0.00000
    181      -0.2862      0.00000
    182      -0.1068      0.00000
    183      -0.0726      0.00000
    184       0.1052      0.00000
    185       0.1399      0.00000
    186       0.3165      0.00000
    187       0.3517      0.00000
    188       0.4383      0.00000
    189       0.5277      0.00000
    190       0.5634      0.00000
    191       0.6977      0.00000
    192       0.7391      0.00000
    193       0.7751      0.00000
    194       0.9506      0.00000
    195       0.9868      0.00000
    196       1.1603      0.00000
    197       1.1622      0.00000
    198       1.1985      0.00000
    199       1.3740      0.00000
    200       1.3790      0.00000
    201       1.4101      0.00000
    202       1.4874      0.00000
    203       1.5858      0.00000
    204       1.6059      0.00000
    205       1.6217      0.00000
    206       1.7121      0.00000
    207       1.7976      0.00000
    208       1.8332      0.00000
    209       1.9387      0.00000
    210       2.0093      0.00000
    211       2.0446      0.00000
    212       2.1395      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -24.1881      2.00000
      2     -24.0988      2.00000
      3     -23.7110      2.00000
      4     -23.5149      2.00000
      5     -23.2944      2.00000
      6     -23.0832      2.00000
      7     -22.8714      2.00000
      8     -22.6604      2.00000
      9     -22.4495      2.00000
     10     -22.2387      2.00000
     11     -22.0278      2.00000
     12     -21.8166      2.00000
     13     -21.6050      2.00000
     14     -21.3933      2.00000
     15     -21.1813      2.00000
     16     -20.9694      2.00000
     17     -20.7575      2.00000
     18     -20.5457      2.00000
     19     -20.3341      2.00000
     20     -20.1226      2.00000
     21     -19.9114      2.00000
     22     -19.7002      2.00000
     23     -19.4890      2.00000
     24     -19.2777      2.00000
     25     -19.0660      2.00000
     26     -18.8541      2.00000
     27     -18.6423      2.00000
     28     -18.4303      2.00000
     29     -18.2207      2.00000
     30     -18.0030      2.00000
     31     -17.7714      2.00000
     32     -17.6331      2.00000
     33     -15.9098      2.00000
     34     -15.8399      2.00000
     35     -15.2934      2.00000
     36     -15.1284      2.00000
     37     -14.8636      2.00000
     38     -14.6615      2.00000
     39     -14.4432      2.00000
     40     -14.2330      2.00000
     41     -14.0214      2.00000
     42     -13.8106      2.00000
     43     -13.5996      2.00000
     44     -13.3885      2.00000
     45     -13.1771      2.00000
     46     -12.9654      2.00000
     47     -12.7536      2.00000
     48     -12.5417      2.00000
     49     -12.3298      2.00000
     50     -12.1180      2.00000
     51     -11.9064      2.00000
     52     -11.6949      2.00000
     53     -11.4835      2.00000
     54     -11.2723      2.00000
     55     -11.0610      2.00000
     56     -10.8497      2.00000
     57     -10.8191      2.00000
     58     -10.6774      2.00000
     59     -10.6381      2.00000
     60     -10.5163      2.00000
     61     -10.4263      2.00000
     62     -10.2298      2.00000
     63     -10.2145      2.00000
     64     -10.1170      2.00000
     65     -10.0460      2.00000
     66     -10.0348      2.00000
     67     -10.0016      2.00000
     68      -9.9561      2.00000
     69      -9.7926      2.00000
     70      -9.7840      2.00000
     71      -9.7689      2.00000
     72      -9.5907      2.00000
     73      -9.5654      2.00000
     74      -9.5633      2.00000
     75      -9.5248      2.00000
     76      -9.3741      2.00000
     77      -9.3442      2.00000
     78      -9.2806      2.00000
     79      -9.2648      2.00000
     80      -9.1565      2.00000
     81      -9.1342      2.00000
     82      -9.0605      2.00000
     83      -9.0093      2.00000
     84      -8.9437      2.00000
     85      -8.9215      2.00000
     86      -8.8466      2.00000
     87      -8.7322      2.00000
     88      -8.7105      2.00000
     89      -8.6347      2.00000
     90      -8.5211      2.00000
     91      -8.4992      2.00000
     92      -8.4234      2.00000
     93      -8.3102      2.00000
     94      -8.2880      2.00000
     95      -8.2123      2.00000
     96      -8.0993      2.00000
     97      -8.0765      2.00000
     98      -8.0011      2.00000
     99      -7.8882      2.00000
    100      -7.8650      2.00000
    101      -7.7898      2.00000
    102      -7.6769      2.00000
    103      -7.6533      2.00000
    104      -7.5784      2.00000
    105      -7.4654      2.00000
    106      -7.4415      2.00000
    107      -7.3668      2.00000
    108      -7.2536      2.00000
    109      -7.2298      2.00000
    110      -7.1551      2.00000
    111      -7.0417      2.00000
    112      -7.0181      2.00000
    113      -6.9433      2.00000
    114      -6.8298      2.00000
    115      -6.8065      2.00000
    116      -6.7315      2.00000
    117      -6.6180      2.00000
    118      -6.5950      2.00000
    119      -6.5198      2.00000
    120      -6.4063      2.00000
    121      -6.3835      2.00000
    122      -6.3083      2.00000
    123      -6.1947      2.00000
    124      -6.1721      2.00000
    125      -6.0968      2.00000
    126      -5.9832      2.00000
    127      -5.9607      2.00000
    128      -5.8853      2.00000
    129      -5.7719      2.00000
    130      -5.7490      2.00000
    131      -5.6739      2.00000
    132      -5.5606      2.00000
    133      -5.5368      2.00000
    134      -5.4623      2.00000
    135      -5.3492      2.00000
    136      -5.3235      2.00000
    137      -5.2505      2.00000
    138      -5.1372      2.00000
    139      -5.1033      2.00000
    140      -5.0379      2.00000
    141      -4.9251      2.00000
    142      -4.8810      2.00000
    143      -4.8241      2.00000
    144      -4.7123      2.00000
    145      -4.6291      2.00000
    146      -4.5919      2.00000
    147      -4.5002      2.00000
    148      -4.3969      2.00000
    149      -4.3415      2.00000
    150      -4.2872      2.00000
    151      -4.1531      2.00000
    152      -4.0751      2.00000
    153      -3.9130      2.00000
    154      -3.8634      2.00000
    155      -3.8353      2.00000
    156      -3.5759      2.00000
    157      -3.5601      2.00000
    158      -3.2420      2.00000
    159      -3.1764      1.99997
    160      -3.1383      1.85450
    161      -2.9881      0.00000
    162      -2.3888      0.00000
    163      -2.1959      0.00000
    164      -2.0366      0.00000
    165      -1.9767      0.00000
    166      -1.6659      0.00000
    167      -1.6164      0.00000
    168      -1.4504      0.00000
    169      -1.3540      0.00000
    170      -1.1779      0.00000
    171      -1.0899      0.00000
    172      -0.9667      0.00000
    173      -0.9393      0.00000
    174      -0.8394      0.00000
    175      -0.7452      0.00000
    176      -0.6998      0.00000
    177      -0.6036      0.00000
    178      -0.5764      0.00000
    179      -0.5301      0.00000
    180      -0.3794      0.00000
    181      -0.3185      0.00000
    182      -0.1613      0.00000
    183      -0.1074      0.00000
    184       0.0266      0.00000
    185       0.0530      0.00000
    186       0.1039      0.00000
    187       0.2656      0.00000
    188       0.3152      0.00000
    189       0.4775      0.00000
    190       0.5267      0.00000
    191       0.6891      0.00000
    192       0.7384      0.00000
    193       0.7674      0.00000
    194       0.9008      0.00000
    195       0.9501      0.00000
    196       1.0462      0.00000
    197       1.1124      0.00000
    198       1.1620      0.00000
    199       1.3241      0.00000
    200       1.3737      0.00000
    201       1.5357      0.00000
    202       1.5513      0.00000
    203       1.5854      0.00000
    204       1.7473      0.00000
    205       1.7575      0.00000
    206       1.7970      0.00000
    207       1.8169      0.00000
    208       1.9559      0.00000
    209       1.9588      0.00000
    210       2.0085      0.00000
    211       2.0748      0.00000
    212       2.1702      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -24.1444      2.00000
      2     -24.1092      2.00000
      3     -23.6912      2.00000
      4     -23.5015      2.00000
      5     -23.2793      2.00000
      6     -23.0685      2.00000
      7     -22.8567      2.00000
      8     -22.6456      2.00000
      9     -22.4348      2.00000
     10     -22.2240      2.00000
     11     -22.0131      2.00000
     12     -21.8018      2.00000
     13     -21.5903      2.00000
     14     -21.3785      2.00000
     15     -21.1666      2.00000
     16     -20.9547      2.00000
     17     -20.7427      2.00000
     18     -20.5310      2.00000
     19     -20.3193      2.00000
     20     -20.1079      2.00000
     21     -19.8967      2.00000
     22     -19.6855      2.00000
     23     -19.4743      2.00000
     24     -19.2629      2.00000
     25     -19.0513      2.00000
     26     -18.8394      2.00000
     27     -18.6276      2.00000
     28     -18.4154      2.00000
     29     -18.2063      2.00000
     30     -17.9889      2.00000
     31     -17.7550      2.00000
     32     -17.6300      2.00000
     33     -15.8722      2.00000
     34     -15.8095      2.00000
     35     -15.2607      2.00000
     36     -15.0971      2.00000
     37     -14.8321      2.00000
     38     -14.6302      2.00000
     39     -14.4118      2.00000
     40     -14.2017      2.00000
     41     -13.9901      2.00000
     42     -13.7793      2.00000
     43     -13.5683      2.00000
     44     -13.3572      2.00000
     45     -13.1458      2.00000
     46     -12.9341      2.00000
     47     -12.7223      2.00000
     48     -12.5104      2.00000
     49     -12.2985      2.00000
     50     -12.0867      2.00000
     51     -11.8751      2.00000
     52     -11.6636      2.00000
     53     -11.4522      2.00000
     54     -11.2410      2.00000
     55     -11.0297      2.00000
     56     -10.8184      2.00000
     57     -10.8075      2.00000
     58     -10.7394      2.00000
     59     -10.6068      2.00000
     60     -10.5393      2.00000
     61     -10.3950      2.00000
     62     -10.3274      2.00000
     63     -10.2163      2.00000
     64     -10.1832      2.00000
     65     -10.1017      2.00000
     66     -10.0548      2.00000
     67     -10.0271      2.00000
     68      -9.9703      2.00000
     69      -9.8463      2.00000
     70      -9.8010      2.00000
     71      -9.7527      2.00000
     72      -9.7083      2.00000
     73      -9.5909      2.00000
     74      -9.5705      2.00000
     75      -9.5323      2.00000
     76      -9.4750      2.00000
     77      -9.3713      2.00000
     78      -9.3360      2.00000
     79      -9.2508      2.00000
     80      -9.2329      2.00000
     81      -9.1595      2.00000
     82      -9.1185      2.00000
     83      -9.0389      2.00000
     84      -8.9809      2.00000
     85      -8.9477      2.00000
     86      -8.9056      2.00000
     87      -8.8263      2.00000
     88      -8.7365      2.00000
     89      -8.6940      2.00000
     90      -8.6152      2.00000
     91      -8.5253      2.00000
     92      -8.4828      2.00000
     93      -8.4042      2.00000
     94      -8.3140      2.00000
     95      -8.2717      2.00000
     96      -8.1932      2.00000
     97      -8.1026      2.00000
     98      -8.0606      2.00000
     99      -7.9822      2.00000
    100      -7.8910      2.00000
    101      -7.8493      2.00000
    102      -7.7709      2.00000
    103      -7.6793      2.00000
    104      -7.6378      2.00000
    105      -7.5594      2.00000
    106      -7.4675      2.00000
    107      -7.4262      2.00000
    108      -7.3477      2.00000
    109      -7.2557      2.00000
    110      -7.2144      2.00000
    111      -7.1358      2.00000
    112      -7.0441      2.00000
    113      -7.0026      2.00000
    114      -6.9240      2.00000
    115      -6.8325      2.00000
    116      -6.7909      2.00000
    117      -6.7121      2.00000
    118      -6.6210      2.00000
    119      -6.5792      2.00000
    120      -6.5004      2.00000
    121      -6.4096      2.00000
    122      -6.3676      2.00000
    123      -6.2888      2.00000
    124      -6.1982      2.00000
    125      -6.1561      2.00000
    126      -6.0773      2.00000
    127      -5.9867      2.00000
    128      -5.9447      2.00000
    129      -5.8660      2.00000
    130      -5.7751      2.00000
    131      -5.7333      2.00000
    132      -5.6547      2.00000
    133      -5.5630      2.00000
    134      -5.5219      2.00000
    135      -5.4433      2.00000
    136      -5.3500      2.00000
    137      -5.3103      2.00000
    138      -5.2314      2.00000
    139      -5.1310      2.00000
    140      -5.0984      2.00000
    141      -5.0187      2.00000
    142      -4.9094      2.00000
    143      -4.8856      2.00000
    144      -4.8048      2.00000
    145      -4.6725      2.00000
    146      -4.6526      2.00000
    147      -4.5855      2.00000
    148      -4.4510      2.00000
    149      -4.4071      2.00000
    150      -4.3480      2.00000
    151      -4.2145      2.00000
    152      -4.1688      2.00000
    153      -3.9839      2.00000
    154      -3.9443      2.00000
    155      -3.9011      2.00000
    156      -3.6567      2.00000
    157      -3.5949      2.00000
    158      -3.2471      2.00000
    159      -3.2205      2.00000
    160      -3.1925      2.00000
    161      -3.0891      0.04301
    162      -2.5842      0.00000
    163      -2.2987      0.00000
    164      -2.2053      0.00000
    165      -1.9447      0.00000
    166      -1.8532      0.00000
    167      -1.7104      0.00000
    168      -1.5007      0.00000
    169      -1.4483      0.00000
    170      -1.2735      0.00000
    171      -1.2157      0.00000
    172      -1.1473      0.00000
    173      -1.0559      0.00000
    174      -0.9179      0.00000
    175      -0.8418      0.00000
    176      -0.6875      0.00000
    177      -0.6265      0.00000
    178      -0.4681      0.00000
    179      -0.4131      0.00000
    180      -0.2524      0.00000
    181      -0.2161      0.00000
    182      -0.1995      0.00000
    183      -0.0391      0.00000
    184       0.0122      0.00000
    185       0.0910      0.00000
    186       0.1727      0.00000
    187       0.2240      0.00000
    188       0.3843      0.00000
    189       0.4204      0.00000
    190       0.4358      0.00000
    191       0.5959      0.00000
    192       0.6475      0.00000
    193       0.7721      0.00000
    194       0.8075      0.00000
    195       0.8592      0.00000
    196       1.0192      0.00000
    197       1.0709      0.00000
    198       1.1689      0.00000
    199       1.2309      0.00000
    200       1.2825      0.00000
    201       1.3212      0.00000
    202       1.4426      0.00000
    203       1.4941      0.00000
    204       1.6542      0.00000
    205       1.7055      0.00000
    206       1.8657      0.00000
    207       1.9044      0.00000
    208       1.9169      0.00000
    209       2.0027      0.00000
    210       2.0772      0.00000
    211       2.1283      0.00000
    212       2.1967      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.1694      2.00000
      2     -24.1266      2.00000
      3     -23.7127      2.00000
      4     -23.5223      2.00000
      5     -23.3002      2.00000
      6     -23.0894      2.00000
      7     -22.8776      2.00000
      8     -22.6666      2.00000
      9     -22.4557      2.00000
     10     -22.2449      2.00000
     11     -22.0340      2.00000
     12     -21.8228      2.00000
     13     -21.6112      2.00000
     14     -21.3995      2.00000
     15     -21.1875      2.00000
     16     -20.9756      2.00000
     17     -20.7637      2.00000
     18     -20.5519      2.00000
     19     -20.3403      2.00000
     20     -20.1288      2.00000
     21     -19.9176      2.00000
     22     -19.7064      2.00000
     23     -19.4952      2.00000
     24     -19.2839      2.00000
     25     -19.0722      2.00000
     26     -18.8603      2.00000
     27     -18.6485      2.00000
     28     -18.4364      2.00000
     29     -18.2272      2.00000
     30     -18.0097      2.00000
     31     -17.7754      2.00000
     32     -17.6467      2.00000
     33     -15.9259      2.00000
     34     -15.8712      2.00000
     35     -15.3255      2.00000
     36     -15.1619      2.00000
     37     -14.8968      2.00000
     38     -14.6949      2.00000
     39     -14.4764      2.00000
     40     -14.2663      2.00000
     41     -14.0547      2.00000
     42     -13.8439      2.00000
     43     -13.6329      2.00000
     44     -13.4217      2.00000
     45     -13.2103      2.00000
     46     -12.9987      2.00000
     47     -12.7869      2.00000
     48     -12.5750      2.00000
     49     -12.3631      2.00000
     50     -12.1513      2.00000
     51     -11.9396      2.00000
     52     -11.7281      2.00000
     53     -11.5168      2.00000
     54     -11.3055      2.00000
     55     -11.0943      2.00000
     56     -10.9055      2.00000
     57     -10.8829      2.00000
     58     -10.7805      2.00000
     59     -10.6714      2.00000
     60     -10.4596      2.00000
     61     -10.3327      2.00000
     62     -10.2478      2.00000
     63     -10.2043      2.00000
     64     -10.1143      2.00000
     65     -10.0349      2.00000
     66     -10.0064      2.00000
     67      -9.9363      2.00000
     68      -9.8748      2.00000
     69      -9.8644      2.00000
     70      -9.8170      2.00000
     71      -9.6583      2.00000
     72      -9.5964      2.00000
     73      -9.5879      2.00000
     74      -9.5066      2.00000
     75      -9.4391      2.00000
     76      -9.3528      2.00000
     77      -9.3013      2.00000
     78      -9.2964      2.00000
     79      -9.2289      2.00000
     80      -9.1319      2.00000
     81      -9.0830      2.00000
     82      -9.0424      2.00000
     83      -9.0170      2.00000
     84      -8.9189      2.00000
     85      -8.8711      2.00000
     86      -8.8060      2.00000
     87      -8.7067      2.00000
     88      -8.6594      2.00000
     89      -8.5948      2.00000
     90      -8.4955      2.00000
     91      -8.4484      2.00000
     92      -8.3834      2.00000
     93      -8.2846      2.00000
     94      -8.2375      2.00000
     95      -8.1719      2.00000
     96      -8.0737      2.00000
     97      -8.0267      2.00000
     98      -7.9602      2.00000
     99      -7.8628      2.00000
    100      -7.8157      2.00000
    101      -7.7485      2.00000
    102      -7.6516      2.00000
    103      -7.6045      2.00000
    104      -7.5367      2.00000
    105      -7.4401      2.00000
    106      -7.3930      2.00000
    107      -7.3249      2.00000
    108      -7.2284      2.00000
    109      -7.1812      2.00000
    110      -7.1133      2.00000
    111      -7.0165      2.00000
    112      -6.9693      2.00000
    113      -6.9017      2.00000
    114      -6.8046      2.00000
    115      -6.7574      2.00000
    116      -6.6903      2.00000
    117      -6.5927      2.00000
    118      -6.5455      2.00000
    119      -6.4789      2.00000
    120      -6.3809      2.00000
    121      -6.3337      2.00000
    122      -6.2675      2.00000
    123      -6.1693      2.00000
    124      -6.1221      2.00000
    125      -6.0561      2.00000
    126      -5.9578      2.00000
    127      -5.9106      2.00000
    128      -5.8444      2.00000
    129      -5.7465      2.00000
    130      -5.6994      2.00000
    131      -5.6320      2.00000
    132      -5.5353      2.00000
    133      -5.4882      2.00000
    134      -5.4184      2.00000
    135      -5.3240      2.00000
    136      -5.2770      2.00000
    137      -5.1975      2.00000
    138      -5.1126      2.00000
    139      -5.0656      2.00000
    140      -4.9726      2.00000
    141      -4.9008      2.00000
    142      -4.8540      2.00000
    143      -4.7066      2.00000
    144      -4.6886      2.00000
    145      -4.6421      2.00000
    146      -4.4767      2.00000
    147      -4.4363      2.00000
    148      -4.4303      2.00000
    149      -4.2637      2.00000
    150      -4.2181      2.00000
    151      -4.0555      2.00000
    152      -4.0266      2.00000
    153      -4.0067      2.00000
    154      -3.8253      2.00000
    155      -3.7826      2.00000
    156      -3.5278      2.00000
    157      -3.4922      2.00000
    158      -3.3146      2.00000
    159      -3.2505      2.00000
    160      -3.1734      1.99992
    161      -3.1113      0.64991
    162      -2.4177      0.00000
    163      -2.0028      0.00000
    164      -1.8103      0.00000
    165      -1.7786      0.00000
    166      -1.7160      0.00000
    167      -1.6728      0.00000
    168      -1.4084      0.00000
    169      -1.2328      0.00000
    170      -1.1885      0.00000
    171      -1.0470      0.00000
    172      -0.9622      0.00000
    173      -0.7903      0.00000
    174      -0.7453      0.00000
    175      -0.6596      0.00000
    176      -0.5821      0.00000
    177      -0.5315      0.00000
    178      -0.4621      0.00000
    179      -0.3650      0.00000
    180      -0.3185      0.00000
    181      -0.2149      0.00000
    182      -0.1541      0.00000
    183      -0.1066      0.00000
    184       0.0573      0.00000
    185       0.0948      0.00000
    186       0.1062      0.00000
    187       0.2683      0.00000
    188       0.3164      0.00000
    189       0.4794      0.00000
    190       0.4846      0.00000
    191       0.5280      0.00000
    192       0.6906      0.00000
    193       0.7397      0.00000
    194       0.8192      0.00000
    195       0.9021      0.00000
    196       0.9514      0.00000
    197       0.9563      0.00000
    198       1.1138      0.00000
    199       1.1493      0.00000
    200       1.1632      0.00000
    201       1.3100      0.00000
    202       1.3256      0.00000
    203       1.3749      0.00000
    204       1.5375      0.00000
    205       1.5865      0.00000
    206       1.6704      0.00000
    207       1.7467      0.00000
    208       1.7493      0.00000
    209       1.7979      0.00000
    210       1.9370      0.00000
    211       1.9610      0.00000
    212       2.0093      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.1564      2.00000
      2     -24.1213      2.00000
      3     -23.7032      2.00000
      4     -23.5135      2.00000
      5     -23.2912      2.00000
      6     -23.0804      2.00000
      7     -22.8686      2.00000
      8     -22.6576      2.00000
      9     -22.4468      2.00000
     10     -22.2360      2.00000
     11     -22.0250      2.00000
     12     -21.8138      2.00000
     13     -21.6023      2.00000
     14     -21.3905      2.00000
     15     -21.1786      2.00000
     16     -20.9666      2.00000
     17     -20.7547      2.00000
     18     -20.5429      2.00000
     19     -20.3313      2.00000
     20     -20.1199      2.00000
     21     -19.9086      2.00000
     22     -19.6975      2.00000
     23     -19.4863      2.00000
     24     -19.2749      2.00000
     25     -19.0632      2.00000
     26     -18.8513      2.00000
     27     -18.6395      2.00000
     28     -18.4274      2.00000
     29     -18.2183      2.00000
     30     -18.0008      2.00000
     31     -17.7666      2.00000
     32     -17.6401      2.00000
     33     -15.9022      2.00000
     34     -15.8424      2.00000
     35     -15.2950      2.00000
     36     -15.1315      2.00000
     37     -14.8663      2.00000
     38     -14.6644      2.00000
     39     -14.4460      2.00000
     40     -14.2358      2.00000
     41     -14.0243      2.00000
     42     -13.8134      2.00000
     43     -13.6025      2.00000
     44     -13.3913      2.00000
     45     -13.1799      2.00000
     46     -12.9683      2.00000
     47     -12.7565      2.00000
     48     -12.5446      2.00000
     49     -12.3327      2.00000
     50     -12.1209      2.00000
     51     -11.9092      2.00000
     52     -11.6977      2.00000
     53     -11.4864      2.00000
     54     -11.2751      2.00000
     55     -11.0639      2.00000
     56     -10.8578      2.00000
     57     -10.8525      2.00000
     58     -10.7733      2.00000
     59     -10.6410      2.00000
     60     -10.4310      2.00000
     61     -10.4291      2.00000
     62     -10.2893      2.00000
     63     -10.2173      2.00000
     64     -10.2073      2.00000
     65     -10.0897      2.00000
     66     -10.0115      2.00000
     67     -10.0045      2.00000
     68      -9.9518      2.00000
     69      -9.8266      2.00000
     70      -9.7867      2.00000
     71      -9.7512      2.00000
     72      -9.6469      2.00000
     73      -9.6025      2.00000
     74      -9.5662      2.00000
     75      -9.4833      2.00000
     76      -9.4109      2.00000
     77      -9.3750      2.00000
     78      -9.2664      2.00000
     79      -9.2527      2.00000
     80      -9.1944      2.00000
     81      -9.1571      2.00000
     82      -9.0359      2.00000
     83      -9.0135      2.00000
     84      -8.9809      2.00000
     85      -8.9445      2.00000
     86      -8.8233      2.00000
     87      -8.7694      2.00000
     88      -8.7325      2.00000
     89      -8.6117      2.00000
     90      -8.5581      2.00000
     91      -8.5213      2.00000
     92      -8.4005      2.00000
     93      -8.3470      2.00000
     94      -8.3103      2.00000
     95      -8.1893      2.00000
     96      -8.1358      2.00000
     97      -8.0992      2.00000
     98      -7.9780      2.00000
     99      -7.9244      2.00000
    100      -7.8881      2.00000
    101      -7.7666      2.00000
    102      -7.7129      2.00000
    103      -7.6767      2.00000
    104      -7.5551      2.00000
    105      -7.5012      2.00000
    106      -7.4652      2.00000
    107      -7.3435      2.00000
    108      -7.2895      2.00000
    109      -7.2535      2.00000
    110      -7.1318      2.00000
    111      -7.0777      2.00000
    112      -7.0417      2.00000
    113      -6.9200      2.00000
    114      -6.8660      2.00000
    115      -6.8299      2.00000
    116      -6.7083      2.00000
    117      -6.6543      2.00000
    118      -6.6181      2.00000
    119      -6.4967      2.00000
    120      -6.4428      2.00000
    121      -6.4064      2.00000
    122      -6.2852      2.00000
    123      -6.2313      2.00000
    124      -6.1948      2.00000
    125      -6.0737      2.00000
    126      -6.0199      2.00000
    127      -5.9834      2.00000
    128      -5.8622      2.00000
    129      -5.8084      2.00000
    130      -5.7719      2.00000
    131      -5.6505      2.00000
    132      -5.5968      2.00000
    133      -5.5604      2.00000
    134      -5.4385      2.00000
    135      -5.3847      2.00000
    136      -5.3486      2.00000
    137      -5.2245      2.00000
    138      -5.1700      2.00000
    139      -5.1340      2.00000
    140      -5.0096      2.00000
    141      -4.9545      2.00000
    142      -4.9171      2.00000
    143      -4.7900      2.00000
    144      -4.7337      2.00000
    145      -4.6704      2.00000
    146      -4.5714      2.00000
    147      -4.5184      2.00000
    148      -4.4107      2.00000
    149      -4.3461      2.00000
    150      -4.3012      2.00000
    151      -4.1256      2.00000
    152      -4.0827      2.00000
    153      -4.0028      2.00000
    154      -3.8460      2.00000
    155      -3.8346      2.00000
    156      -3.5807      2.00000
    157      -3.5175      2.00000
    158      -3.2500      2.00000
    159      -3.1681      1.99963
    160      -3.1245      1.36398
    161      -3.0986      0.17534
    162      -2.3999      0.00000
    163      -2.1866      0.00000
    164      -2.0779      0.00000
    165      -1.7931      0.00000
    166      -1.7336      0.00000
    167      -1.5252      0.00000
    168      -1.4254      0.00000
    169      -1.3846      0.00000
    170      -1.2595      0.00000
    171      -1.1305      0.00000
    172      -1.0436      0.00000
    173      -0.8991      0.00000
    174      -0.7958      0.00000
    175      -0.6800      0.00000
    176      -0.5803      0.00000
    177      -0.4643      0.00000
    178      -0.3976      0.00000
    179      -0.3518      0.00000
    180      -0.2487      0.00000
    181      -0.1892      0.00000
    182      -0.1356      0.00000
    183      -0.0366      0.00000
    184       0.0750      0.00000
    185       0.0975      0.00000
    186       0.1752      0.00000
    187       0.2868      0.00000
    188       0.3767      0.00000
    189       0.3877      0.00000
    190       0.4985      0.00000
    191       0.5988      0.00000
    192       0.7100      0.00000
    193       0.8106      0.00000
    194       0.8342      0.00000
    195       0.9216      0.00000
    196       1.0224      0.00000
    197       1.1332      0.00000
    198       1.1417      0.00000
    199       1.2341      0.00000
    200       1.3386      0.00000
    201       1.3450      0.00000
    202       1.4458      0.00000
    203       1.5567      0.00000
    204       1.5707      0.00000
    205       1.6573      0.00000
    206       1.6730      0.00000
    207       1.7683      0.00000
    208       1.8687      0.00000
    209       1.9799      0.00000
    210       2.0171      0.00000
    211       2.0800      0.00000
    212       2.1287      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.1318      2.00000
      2     -24.1161      2.00000
      3     -23.6879      2.00000
      4     -23.4992      2.00000
      5     -23.2766      2.00000
      6     -23.0659      2.00000
      7     -22.8540      2.00000
      8     -22.6430      2.00000
      9     -22.4322      2.00000
     10     -22.2214      2.00000
     11     -22.0105      2.00000
     12     -21.7992      2.00000
     13     -21.5877      2.00000
     14     -21.3759      2.00000
     15     -21.1640      2.00000
     16     -20.9521      2.00000
     17     -20.7401      2.00000
     18     -20.5284      2.00000
     19     -20.3167      2.00000
     20     -20.1053      2.00000
     21     -19.8941      2.00000
     22     -19.6829      2.00000
     23     -19.4717      2.00000
     24     -19.2603      2.00000
     25     -19.0487      2.00000
     26     -18.8368      2.00000
     27     -18.6250      2.00000
     28     -18.4128      2.00000
     29     -18.2038      2.00000
     30     -17.9864      2.00000
     31     -17.7522      2.00000
     32     -17.6296      2.00000
     33     -15.8632      2.00000
     34     -15.7946      2.00000
     35     -15.2440      2.00000
     36     -15.0806      2.00000
     37     -14.8152      2.00000
     38     -14.6135      2.00000
     39     -14.3951      2.00000
     40     -14.1850      2.00000
     41     -13.9734      2.00000
     42     -13.7626      2.00000
     43     -13.5516      2.00000
     44     -13.3404      2.00000
     45     -13.1290      2.00000
     46     -12.9174      2.00000
     47     -12.7056      2.00000
     48     -12.4937      2.00000
     49     -12.2818      2.00000
     50     -12.0700      2.00000
     51     -11.8583      2.00000
     52     -11.6468      2.00000
     53     -11.4355      2.00000
     54     -11.2242      2.00000
     55     -11.0130      2.00000
     56     -10.8016      2.00000
     57     -10.7994      2.00000
     58     -10.7538      2.00000
     59     -10.6678      2.00000
     60     -10.5901      2.00000
     61     -10.5280      2.00000
     62     -10.3783      2.00000
     63     -10.2562      2.00000
     64     -10.2097      2.00000
     65     -10.1665      2.00000
     66     -10.0959      2.00000
     67     -10.0119      2.00000
     68      -9.9536      2.00000
     69      -9.9445      2.00000
     70      -9.8469      2.00000
     71      -9.7493      2.00000
     72      -9.7360      2.00000
     73      -9.6859      2.00000
     74      -9.5753      2.00000
     75      -9.5336      2.00000
     76      -9.5157      2.00000
     77      -9.4319      2.00000
     78      -9.3415      2.00000
     79      -9.3056      2.00000
     80      -9.2160      2.00000
     81      -9.2040      2.00000
     82      -9.1247      2.00000
     83      -9.0896      2.00000
     84      -8.9876      2.00000
     85      -8.9653      2.00000
     86      -8.9121      2.00000
     87      -8.8765      2.00000
     88      -8.7749      2.00000
     89      -8.7007      2.00000
     90      -8.6649      2.00000
     91      -8.5633      2.00000
     92      -8.4894      2.00000
     93      -8.4535      2.00000
     94      -8.3520      2.00000
     95      -8.2782      2.00000
     96      -8.2423      2.00000
     97      -8.1407      2.00000
     98      -8.0668      2.00000
     99      -8.0310      2.00000
    100      -7.9294      2.00000
    101      -7.8554      2.00000
    102      -7.8196      2.00000
    103      -7.7179      2.00000
    104      -7.6437      2.00000
    105      -7.6081      2.00000
    106      -7.5063      2.00000
    107      -7.4320      2.00000
    108      -7.3965      2.00000
    109      -7.2947      2.00000
    110      -7.2203      2.00000
    111      -7.1848      2.00000
    112      -7.0830      2.00000
    113      -7.0085      2.00000
    114      -6.9731      2.00000
    115      -6.8713      2.00000
    116      -6.7969      2.00000
    117      -6.7614      2.00000
    118      -6.6597      2.00000
    119      -6.5853      2.00000
    120      -6.5498      2.00000
    121      -6.4481      2.00000
    122      -6.3738      2.00000
    123      -6.3382      2.00000
    124      -6.2366      2.00000
    125      -6.1624      2.00000
    126      -6.1267      2.00000
    127      -6.0251      2.00000
    128      -5.9510      2.00000
    129      -5.9152      2.00000
    130      -5.8137      2.00000
    131      -5.7395      2.00000
    132      -5.7037      2.00000
    133      -5.6021      2.00000
    134      -5.5278      2.00000
    135      -5.4918      2.00000
    136      -5.3905      2.00000
    137      -5.3156      2.00000
    138      -5.2790      2.00000
    139      -5.1787      2.00000
    140      -5.1018      2.00000
    141      -5.0614      2.00000
    142      -4.9655      2.00000
    143      -4.8854      2.00000
    144      -4.8408      2.00000
    145      -4.7478      2.00000
    146      -4.6649      2.00000
    147      -4.5870      2.00000
    148      -4.5149      2.00000
    149      -4.4236      2.00000
    150      -4.3291      2.00000
    151      -4.2605      2.00000
    152      -4.1862      2.00000
    153      -3.9923      2.00000
    154      -3.9634      2.00000
    155      -3.7764      2.00000
    156      -3.6500      2.00000
    157      -3.5816      2.00000
    158      -3.2212      2.00000
    159      -3.1786      1.99998
    160      -3.1677      1.99959
    161      -2.8555      0.00000
    162      -2.6931      0.00000
    163      -2.3323      0.00000
    164      -2.2632      0.00000
    165      -1.9603      0.00000
    166      -1.8295      0.00000
    167      -1.6468      0.00000
    168      -1.5757      0.00000
    169      -1.3548      0.00000
    170      -1.2965      0.00000
    171      -1.1239      0.00000
    172      -1.0166      0.00000
    173      -0.8898      0.00000
    174      -0.7781      0.00000
    175      -0.7076      0.00000
    176      -0.6462      0.00000
    177      -0.5456      0.00000
    178      -0.4852      0.00000
    179      -0.4276      0.00000
    180      -0.3266      0.00000
    181      -0.2092      0.00000
    182      -0.1113      0.00000
    183       0.0063      0.00000
    184       0.1018      0.00000
    185       0.2190      0.00000
    186       0.3142      0.00000
    187       0.4312      0.00000
    188       0.5261      0.00000
    189       0.6086      0.00000
    190       0.6430      0.00000
    191       0.7380      0.00000
    192       0.8545      0.00000
    193       0.9497      0.00000
    194       1.0658      0.00000
    195       1.0684      0.00000
    196       1.1613      0.00000
    197       1.2776      0.00000
    198       1.3062      0.00000
    199       1.3728      0.00000
    200       1.4429      0.00000
    201       1.4892      0.00000
    202       1.5843      0.00000
    203       1.7007      0.00000
    204       1.7956      0.00000
    205       1.9122      0.00000
    206       1.9465      0.00000
    207       1.9959      0.00000
    208       2.0070      0.00000
    209       2.1237      0.00000
    210       2.2184      0.00000
    211       2.2664      0.00000
    212       2.3367      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
 10.424  13.867  -0.000  -0.003   0.000   0.000   0.014  -0.000
 13.867  18.446  -0.000  -0.004  -0.000   0.000   0.018   0.000
 -0.000  -0.000  -4.508  -0.000  -0.000   8.817   0.000   0.000
 -0.003  -0.004  -0.000  -4.542  -0.000   0.000   8.871   0.000
  0.000  -0.000  -0.000  -0.000  -4.508   0.000   0.000   8.817
  0.000   0.000   8.817   0.000   0.000 -19.390  -0.000  -0.000
  0.014   0.018   0.000   8.871   0.000  -0.000 -19.474  -0.000
 -0.000   0.000   0.000   0.000   8.817  -0.000  -0.000 -19.390
 total augmentation occupancy for first ion, spin component:           1
  8.655  -3.899   0.000  -1.186   0.000   0.000  -0.220   0.000
 -3.899   1.872   0.000   0.724   0.000   0.000   0.133   0.000
  0.000   0.000   1.229   0.000   0.000   0.074   0.000   0.000
 -1.186   0.724   0.000   2.305   0.000   0.000   0.247   0.000
  0.000   0.000   0.000   0.000   1.230   0.000   0.000   0.074
  0.000   0.000   0.074   0.000   0.000   0.005   0.000   0.000
 -0.220   0.133   0.000   0.247   0.000   0.000   0.030   0.000
  0.000   0.000   0.000   0.000   0.074   0.000   0.000   0.005


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


    CHARGE:  cpu time      3.5360: real time      3.5626
    FORLOC:  cpu time      0.3756: real time      0.3774
    FORNL :  cpu time     29.8818: real time     30.1241
    STRESS:  cpu time    135.8220: real time    136.9590
    FORCOR:  cpu time      0.9397: real time      0.9445
    FORHAR:  cpu time      0.5385: real time      0.5410
    MIXING:  cpu time      0.0325: real time      0.0327
    OFIELD:  cpu time      0.0002: real time      0.0002

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -6.43163

 E6    (eV) :    -4.8153
 E8    (eV) :    -1.6163
 % E8        : 25.13
    FORVDW:  cpu time      1.1479: real time      1.1536

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   223.09313   223.09313   223.09313
  Ewald  567433.98869567696.53755************     0.00000     0.00000     0.00000
  Hartree573342.63866573503.08606************    -0.00000    -0.00000    -0.00000
  E(xc)   -1253.07846 -1252.37137 -1205.85138     0.00000    -0.00000    -0.00000
  Local  ************************************     0.00000    -0.00000    -0.00000
  n-local  -444.75965  -444.72851  -616.71059    -0.73031     0.00000    -0.00000
  augment    18.66401    18.71556    17.04409    -0.00000     0.00000     0.00000
  Kinetic  5600.32950  5598.90988  4627.94444     5.87945     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.20854    -8.01942    -6.96433     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.55875    -0.09702     5.72196     0.00000     0.00000     0.00000
  in kB      -0.43807    -0.07606     4.48607     0.00000     0.00000     0.00000
  external pressure =        1.32 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     2043.57
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000106.908877870     0.000000000  0.000000000  0.009353760

  length of vectors
     4.018630062  4.756604528106.908877870     0.248841019  0.210234001  0.009353760


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.465E-14 0.296E-12 -.225E+04   -.136E-16 0.455E-15 0.226E+04   0.295E-27 -.151E-25 -.323E+01   -.115E-13 0.455E-14 -.258E-01
   0.408E-13 0.978E-13 -.189E+04   -.699E-15 -.185E-14 0.190E+04   0.128E-25 -.258E-26 -.644E+01   -.235E-13 0.613E-14 0.502E-02
   0.177E-14 0.899E-13 -.175E+04   0.126E-14 -.132E-14 0.176E+04   0.246E-25 -.137E-25 -.652E+01   -.128E-14 -.331E-14 0.103E-01
   0.185E-14 -.121E-12 0.733E+03   -.431E-15 -.203E-14 -.726E+03   -.892E-26 0.171E-25 -.652E+01   0.175E-14 -.236E-14 0.181E-01
   0.581E-15 -.882E-13 -.923E+03   -.177E-14 -.184E-14 0.930E+03   -.968E-26 -.672E-25 -.652E+01   0.529E-14 0.956E-14 0.192E-01
   0.431E-14 0.586E-13 0.457E+03   -.633E-15 -.194E-14 -.450E+03   -.399E-26 -.484E-26 -.652E+01   0.715E-14 0.139E-14 0.182E-01
   0.395E-13 0.814E-13 0.319E+03   0.561E-15 -.939E-15 -.312E+03   -.551E-27 0.296E-25 -.652E+01   -.203E-13 0.701E-14 0.173E-01
   0.381E-15 0.180E-13 0.181E+03   0.657E-15 -.116E-14 -.174E+03   -.781E-27 -.564E-27 -.652E+01   0.598E-14 -.400E-14 0.163E-01
   0.399E-13 -.439E-12 0.429E+02   0.184E-15 -.887E-15 -.363E+02   -.242E-26 -.861E-26 -.652E+01   -.180E-13 -.128E-14 0.155E-01
   0.441E-13 0.236E-13 0.871E+03   0.752E-15 -.703E-15 -.864E+03   -.277E-26 0.348E-25 -.652E+01   -.198E-13 -.643E-14 0.170E-01
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 -----------------------------------------------------------------------------------------------
   0.191E-11 0.313E-11 -.818E+03   -.319E-13 -.199E-13 -.136E-11   0.889E-25 0.141E-23 0.817E+03   -.910E-12 0.278E-12 0.112E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000     87.93957         0.000000      0.000000      2.391411
      2.00932      2.37830     81.57023         0.000000      0.000000      0.066040
      0.00000      0.00000     79.44712        -0.000000      0.000000      0.046725
      0.00000      0.00000     41.23112         0.000000     -0.000000      0.045758
      0.00000      0.00000     66.70845         0.000000      0.000000      0.046082
      0.00000      0.00000     45.47734         0.000000      0.000000      0.046205
      2.00932      2.37830     47.60045         0.000000     -0.000000      0.046164
      0.00000      0.00000     49.72356        -0.000000      0.000000      0.045954
      2.00932      2.37830     51.84667         0.000000      0.000000      0.046283
      2.00932      2.37830     39.10800         0.000000      0.000000      0.046222
      2.00932      2.37830     77.32401        -0.000000      0.000000      0.046743
      0.00000      0.00000     53.96978        -0.000000      0.000000      0.046379
      2.00932      2.37830     56.09290         0.000000      0.000000      0.045985
      0.00000      0.00000     70.95468        -0.000000      0.000000      0.045634
      2.00932      2.37830     73.07779         0.000000     -0.000000      0.046022
      0.00000      0.00000     58.21601         0.000000      0.000000      0.046147
      2.00932      2.37830     60.33912         0.000000      0.000000      0.046380
      0.00000      0.00000     62.46223         0.000000     -0.000000      0.045981
      2.00932      2.37830     64.58534         0.000000      0.000000      0.045815
      0.00000      0.00000     75.20090        -0.000000      0.000000      0.046234
      0.00000      0.00000     36.98489        -0.000000      0.000000      0.046126
      2.00932      2.37830     43.35423        -0.000000      0.000000      0.045799
      0.00000      0.00000     28.49245        -0.000000      0.000000      0.045917
      2.00932      2.37830     22.12311         0.000000      0.000000      2.032561
      2.00932      2.37830     85.81646         0.000000      0.000000      0.360570
      2.00932      2.37830     34.86178        -0.000000      0.000000      0.046056
      0.00000      0.00000     32.73867         0.000000     -0.000000      0.046333
      2.00932      2.37830     68.83156        -0.000000      0.000000      0.045948
      2.00932      2.37830     26.36933         0.000000     -0.000000      0.079692
      2.00932      2.37830     30.61556        -0.000000      0.000000      0.047009
      0.00000      0.00000     83.69335         0.000000      0.000000      0.151865
      0.00000      0.00000     24.24622        -0.000000      0.000000      0.594586
      2.00932      2.37830     27.46176        -0.000000     -0.000000     -0.102993
      0.00000      0.00000     25.33864        -0.000000      0.000000     -0.085579
      0.00000      0.00000     55.06221         0.000000      0.000000     -0.102767
      2.00932      2.37830     57.18532        -0.000000      0.000000     -0.102830
      2.00932      2.37830     86.90888        -0.000000      0.000000     -0.354183
      2.00932      2.37830     23.21553         0.000000      0.000000     -0.119652
      0.00000      0.00000     59.30843         0.000000      0.000000     -0.102756
      2.00932      2.37830     61.43154        -0.000000      0.000000     -0.102639
      2.00932      2.37830     74.17021        -0.000000      0.000000     -0.102517
      0.00000      0.00000     72.04710        -0.000000     -0.000000     -0.102370
      0.00000      0.00000     89.03199        -0.000000      0.000000     -0.632313
      0.00000      0.00000     84.78577        -0.000000     -0.000000     -0.066502
      2.00932      2.37830     52.93909         0.000000     -0.000000     -0.102709
      2.00932      2.37830     82.66265        -0.000000      0.000000     -0.148659
      2.00932      2.37830     35.95420        -0.000000     -0.000000     -0.102772
      0.00000      0.00000     80.53954        -0.000000      0.000000     -0.098046
      0.00000      0.00000     33.83109        -0.000000      0.000000     -0.102730
      0.00000      0.00000     38.07731         0.000000      0.000000     -0.102611
      2.00932      2.37830     40.20042         0.000000      0.000000     -0.102482
      0.00000      0.00000     67.80087        -0.000000      0.000000     -0.102279
      0.00000      0.00000     63.55465        -0.000000      0.000000     -0.102580
      0.00000      0.00000     42.32354         0.000000      0.000000     -0.102476
      2.00932      2.37830     44.44665         0.000000     -0.000000     -0.102469
      2.00932      2.37830     31.70798        -0.000000      0.000000     -0.102657
      2.00932      2.37830     69.92399         0.000000      0.000000     -0.102292
      0.00000      0.00000     29.58487        -0.000000     -0.000000     -0.101647
      0.00000      0.00000     46.56976        -0.000000     -0.000000     -0.102467
      2.00932      2.37830     48.69287         0.000000     -0.000000     -0.102597
      2.00932      2.37830     78.41643        -0.000000      0.000000     -0.104931
      0.00000      0.00000     76.29332         0.000000      0.000000     -0.102419
      0.00000      0.00000     50.81598        -0.000000      0.000000     -0.102705
      2.00932      2.37830     65.67776        -0.000000      0.000000     -0.102447
      0.00000      0.00000     78.28720         0.000000     -0.000000      0.053781
      2.00932      2.37830     71.91787         0.000000      0.000000      0.055997
      2.00932      2.37830     76.16409        -0.000000     -0.000000      0.056701
      0.00000      0.00000     82.53342        -0.000000     -0.000000     -0.041879
      2.00932      2.37830     80.41031         0.000000     -0.000000      0.059304
      0.00000      0.00000     74.04098         0.000000      0.000000      0.056207
      2.00932      2.37830     67.67164         0.000000     -0.000000      0.056627
      2.00932      2.37830     50.68675         0.000000      0.000000      0.056251
      2.00932      2.37830     63.42542         0.000000      0.000000      0.056679
      0.00000      0.00000     23.08630        -0.000000      0.000000     -0.558039
      2.00932      2.37830     20.96319         0.000000     -0.000000     -1.993438
      0.00000      0.00000     27.33252        -0.000000     -0.000000      0.056406
      2.00932      2.37830     25.20941        -0.000000      0.000000      0.037445
      0.00000      0.00000     31.57875         0.000000      0.000000      0.056709
      2.00932      2.37830     29.45563        -0.000000      0.000000      0.056552
      0.00000      0.00000     35.82497        -0.000000     -0.000000      0.056718
      2.00932      2.37830     33.70186         0.000000     -0.000000      0.057136
      0.00000      0.00000     40.07119        -0.000000     -0.000000      0.056807
      2.00932      2.37830     37.94808        -0.000000      0.000000      0.056799
      0.00000      0.00000     44.31742         0.000000     -0.000000      0.056164
      2.00932      2.37830     42.19430         0.000000     -0.000000      0.056326
      0.00000      0.00000     48.56364         0.000000     -0.000000      0.056519
      2.00932      2.37830     46.44053        -0.000000     -0.000000      0.056528
      0.00000      0.00000     52.80986        -0.000000      0.000000      0.056667
      0.00000      0.00000     86.77965        -0.000000      0.000000     -1.764435
      0.00000      0.00000     57.05608         0.000000      0.000000      0.056453
      2.00932      2.37830     54.93297        -0.000000      0.000000      0.056792
      0.00000      0.00000     61.30231        -0.000000      0.000000      0.056955
      2.00932      2.37830     59.17920        -0.000000     -0.000000      0.056607
      0.00000      0.00000     65.54853        -0.000000      0.000000      0.056384
      0.00000      0.00000     69.79475        -0.000000      0.000000      0.056434
      2.00932      2.37830     84.65653         0.000000      0.000000      0.090295
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.001591


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -642.58956908 eV

  energy  without entropy=     -642.58262213  energy(sigma->0) =     -642.58609560
 


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


    POTLOK:  cpu time      0.7259: real time      0.7298


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


 writing wavefunctions
     LOOP+:  cpu time   1858.8766: real time   1874.2674
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   507072. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     102476. kBytes
   fftplans  :      48902. kBytes
   grid      :      84725. kBytes
   one-center:         73. kBytes
   wavefun   :     240896. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1930.627
                            User time (sec):     1879.334
                          System time (sec):       51.293
                         Elapsed time (sec):     1947.062
  
                   Maximum memory used (kb):     1085312.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       417527
                          Major page faults:           93
                 Voluntary context switches:         1568
