 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  18:24:01
 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 = 0.03
   PREC = Accurate
   ISMEAR = -5
   NSW = 0
   ISTART = 1
   ICHARG = 1
   NELM = 600
   AMIN = 0.01

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

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


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


 ion  position               nearest neighbor table
   1  0.000  0.000  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

 TETIRR: Found     61 inequivalent tetrahedra from      150
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.200000  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 =    -5;   SIGMA  =   0.03  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)
 Fermi weights with tetrahedron method with Bloechl corrections


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


  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     11.3675: real time     11.5442
 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      0.0042: real time      0.0042


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




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


    POTLOK:  cpu time      0.7405: real time      0.7450
    SETDIJ:  cpu time      0.0132: real time      0.0134
     EDDAV:  cpu time    132.3500: real time    133.5515
 BZINTS: Fermi energy:   -3.124905;  320.000000 electrons
         Band energy:-0.346963E+04;  BLOECHL correction:   -0.010640
       DOS:  cpu time      0.0259: real time      0.0260
    CHARGE:  cpu time      3.5220: real time      3.5460
    MIXING:  cpu time      0.0272: real time      0.0274
    --------------------------------------------
      LOOP:  cpu time    136.6789: real time    137.9093

 eigenvalue-minimisations  :  4832
 total energy-change (2. order) :-0.6361554E+03  (-0.5172617E-05)
 number of electron     320.0000012 magnetization 
 augmentation part        9.4414041 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) = 0.38489E-01    rms(broyden)= 0.38489E-01
  rms(prec ) = 0.45467E-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 =         0.00000000
  eigenvalues    EBANDS =     -3469.63299953
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.15536438 eV

  energy without entropy =     -636.15536438  energy(sigma->0) =     -636.15536438


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




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


    POTLOK:  cpu time      0.7262: real time      0.7308
    SETDIJ:  cpu time      0.0070: real time      0.0070
     EDDAV:  cpu time    151.1945: real time    152.4733
 BZINTS: Fermi energy:   -2.815764;  320.000000 electrons
         Band energy:-0.347044E+04;  BLOECHL correction:   -0.016617
       DOS:  cpu time      0.0238: real time      0.0239
    CHARGE:  cpu time      3.5230: real time      3.5490
    MIXING:  cpu time      0.0243: real time      0.0244
    --------------------------------------------
      LOOP:  cpu time    155.4987: real time    156.8084

 eigenvalue-minimisations  :  5752
 total energy-change (2. order) :-0.8922049E+00  (-0.1059009E-01)
 number of electron     320.0000011 magnetization 
 augmentation part        9.3537533 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.054284 electrons x Angstroem
 Tr[quadrupol]     -1512.572191

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.049210 eV
 added-field ion interaction         33.045081 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.86523E+00    rms(broyden)= 0.86522E+00
  rms(prec ) = 0.10872E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0322
  0.0322

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       256.08899916
  Ewald energy   TEWEN  =    565893.07839591
  -Hartree energ DENC   =   -577963.98024588
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.72909095
  PAW double counting   =     28865.65513364   -28932.25665241
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3470.44279252
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -637.04756930 eV

  energy without entropy =     -637.04756930  energy(sigma->0) =     -637.04756930


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




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


    POTLOK:  cpu time      0.7218: real time      0.7269
    SETDIJ:  cpu time      0.0090: real time      0.0090
     EDDAV:  cpu time    143.9674: real time    145.1946
 BZINTS: Fermi energy:   -3.106680;  320.000000 electrons
         Band energy:-0.346872E+04;  BLOECHL correction:   -0.009096
       DOS:  cpu time      0.0242: real time      0.0243
    CHARGE:  cpu time      3.5372: real time      3.5605
    MIXING:  cpu time      0.0266: real time      0.0267
    --------------------------------------------
      LOOP:  cpu time    148.2862: real time    149.5420

 eigenvalue-minimisations  :  5344
 total energy-change (2. order) : 0.8804042E+00  (-0.1267915E+00)
 number of electron     320.0000011 magnetization 
 augmentation part        9.4136431 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.004468 electrons x Angstroem
 Tr[quadrupol]     -1512.457081

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.044669 eV
 added-field ion interaction         31.483668 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16969E+00    rms(broyden)= 0.16968E+00
  rms(prec ) = 0.21676E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0516
  0.0516  0.0516

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       254.53212617
  Ewald energy   TEWEN  =    565893.07839591
  -Hartree energ DENC   =   -577963.21796815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.68266015
  PAW double counting   =     28863.05108791   -28929.64989407
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3468.72407491
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.16716514 eV

  energy without entropy =     -636.16716514  energy(sigma->0) =     -636.16716514


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




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


    POTLOK:  cpu time      0.7230: real time      0.7274
    SETDIJ:  cpu time      0.0070: real time      0.0070
     EDDAV:  cpu time    130.2079: real time    131.2856
 BZINTS: Fermi energy:   -3.118003;  320.000000 electrons
         Band energy:-0.346893E+04;  BLOECHL correction:   -0.007675
       DOS:  cpu time      0.0227: real time      0.0228
    CHARGE:  cpu time      3.5097: real time      3.5357
    MIXING:  cpu time      0.0248: real time      0.0249
    --------------------------------------------
      LOOP:  cpu time    134.4949: real time    135.6032

 eigenvalue-minimisations  :  4704
 total energy-change (2. order) : 0.1233979E-01  (-0.7356136E-03)
 number of electron     320.0000012 magnetization 
 augmentation part        9.4325911 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.000301 electrons x Angstroem
 Tr[quadrupol]     -1512.421588

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.044299 eV
 added-field ion interaction         31.353059 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60951E-01    rms(broyden)= 0.60945E-01
  rms(prec ) = 0.62045E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1380
  0.2978  0.0651  0.0512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       254.40188724
  Ewald energy   TEWEN  =    565893.07839591
  -Hartree energ DENC   =   -577962.86325221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.67844020
  PAW double counting   =     28862.60834622   -28929.20617652
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3468.93296805
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.15482535 eV

  energy without entropy =     -636.15482535  energy(sigma->0) =     -636.15482535


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




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


    POTLOK:  cpu time      0.7248: real time      0.7292
    SETDIJ:  cpu time      0.0071: real time      0.0071
     EDDAV:  cpu time    113.8865: real time    114.8229
 BZINTS: Fermi energy:   -3.119693;  320.000000 electrons
         Band energy:-0.346916E+04;  BLOECHL correction:   -0.009585
       DOS:  cpu time      0.0218: real time      0.0218
    CHARGE:  cpu time      3.5263: real time      3.5492
    MIXING:  cpu time      0.0251: real time      0.0253
    --------------------------------------------
      LOOP:  cpu time    118.1915: real time    119.1555

 eigenvalue-minimisations  :  4032
 total energy-change (2. order) :-0.2754607E-03  (-0.2424548E-03)
 number of electron     320.0000012 magnetization 
 augmentation part        9.4300926 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.000916 electrons x Angstroem
 Tr[quadrupol]     -1512.409522

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.044354 eV
 added-field ion interaction         31.372332 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33597E-01    rms(broyden)= 0.33596E-01
  rms(prec ) = 0.39947E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2049
  0.3546  0.3546  0.0552  0.0552

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       254.42110591
  Ewald energy   TEWEN  =    565893.07839591
  -Hartree energ DENC   =   -577962.65586509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.67548114
  PAW double counting   =     28862.35290040   -28928.94961559
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3469.15800535
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.15510081 eV

  energy without entropy =     -636.15510081  energy(sigma->0) =     -636.15510081


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




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


    POTLOK:  cpu time      0.7220: real time      0.7260
    SETDIJ:  cpu time      0.0071: real time      0.0071
     EDDAV:  cpu time    112.6893: real time    113.8865
 BZINTS: Fermi energy:   -3.131334;  320.000000 electrons
         Band energy:-0.346963E+04;  BLOECHL correction:   -0.007904
       DOS:  cpu time      0.0232: real time      0.0233
    CHARGE:  cpu time      3.5082: real time      3.5312
    MIXING:  cpu time      0.0264: real time      0.0265
    --------------------------------------------
      LOOP:  cpu time    116.9762: real time    118.2008

 eigenvalue-minimisations  :  3992
 total energy-change (2. order) : 0.9397034E-03  (-0.8945291E-03)
 number of electron     320.0000012 magnetization 
 augmentation part        9.4428902 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998692 electrons x Angstroem
 Tr[quadrupol]     -1512.368123

 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) = 0.43440E-01    rms(broyden)= 0.43439E-01
  rms(prec ) = 0.57004E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1983
  0.3710  0.3710  0.0553  0.0553  0.1387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       254.35159201
  Ewald energy   TEWEN  =    565893.07839591
  -Hartree energ DENC   =   -577962.10878097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.66419863
  PAW double counting   =     28861.73514762   -28928.33009254
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3469.62512363
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.15416111 eV

  energy without entropy =     -636.15416111  energy(sigma->0) =     -636.15416111


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




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


    POTLOK:  cpu time      0.7226: real time      0.7270
    SETDIJ:  cpu time      0.0070: real time      0.0070
     EDDAV:  cpu time    107.3820: real time    108.2641
 BZINTS: Fermi energy:   -3.122993;  320.000000 electrons
         Band energy:-0.346942E+04;  BLOECHL correction:   -0.009848
       DOS:  cpu time      0.0243: real time      0.0243
    CHARGE:  cpu time      3.5321: real time      3.5556
    MIXING:  cpu time      0.0263: real time      0.0264
    --------------------------------------------
      LOOP:  cpu time    111.6943: real time    112.6044

 eigenvalue-minimisations  :  3664
 total energy-change (2. order) :-0.7683796E-03  (-0.1244576E-04)
 number of electron     320.0000012 magnetization 
 augmentation part        9.4303920 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.000536 electrons x Angstroem
 Tr[quadrupol]     -1512.390989

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.044320 eV
 added-field ion interaction         31.360442 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29404E-01    rms(broyden)= 0.29404E-01
  rms(prec ) = 0.37210E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3663
  0.7423  0.7423  0.0552  0.0552  0.3012  0.3012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       254.40924941
  Ewald energy   TEWEN  =    565893.07839591
  -Hartree energ DENC   =   -577962.38120812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.66984961
  PAW double counting   =     28862.06267920   -28928.65830537
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3469.41609197
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.15492949 eV

  energy without entropy =     -636.15492949  energy(sigma->0) =     -636.15492949


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




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


    POTLOK:  cpu time      0.7250: real time      0.7296
    SETDIJ:  cpu time      0.0069: real time      0.0070
     EDDAV:  cpu time    110.5489: real time    111.4583
 BZINTS: Fermi energy:   -3.126395;  320.000000 electrons
         Band energy:-0.346965E+04;  BLOECHL correction:   -0.010101
       DOS:  cpu time      0.0222: real time      0.0223
    CHARGE:  cpu time      3.5092: real time      3.5322
    MIXING:  cpu time      0.0269: real time      0.0270
    --------------------------------------------
      LOOP:  cpu time    114.8390: real time    115.7763

 eigenvalue-minimisations  :  3804
 total energy-change (2. order) :-0.2063488E-03  (-0.6237204E-05)
 number of electron     320.0000012 magnetization 
 augmentation part        9.4350422 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999926 electrons x Angstroem
 Tr[quadrupol]     -1512.369151

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.044266 eV
 added-field ion interaction         31.341320 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48922E-01    rms(broyden)= 0.48920E-01
  rms(prec ) = 0.49312E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3135
  0.7329  0.7329  0.2995  0.2995  0.0552  0.0552  0.0194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       254.39018098
  Ewald energy   TEWEN  =    565893.07839591
  -Hartree energ DENC   =   -577962.12527492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.66680370
  PAW double counting   =     28861.86325234   -28928.45839969
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3469.65059601
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.15513583 eV

  energy without entropy =     -636.15513583  energy(sigma->0) =     -636.15513583


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




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


    POTLOK:  cpu time      0.7220: real time      0.7262
    SETDIJ:  cpu time      0.0069: real time      0.0069
     EDDAV:  cpu time    104.9607: real time    105.8378
 BZINTS: Fermi energy:   -3.127138;  320.000000 electrons
         Band energy:-0.346965E+04;  BLOECHL correction:   -0.009899
       DOS:  cpu time      0.0237: real time      0.0238
    CHARGE:  cpu time      3.5097: real time      3.5362
    MIXING:  cpu time      0.0280: real time      0.0282
    --------------------------------------------
      LOOP:  cpu time    109.2510: real time    110.1591

 eigenvalue-minimisations  :  3576
 total energy-change (2. order) : 0.2946625E-03  (-0.2352713E-05)
 number of electron     320.0000012 magnetization 
 augmentation part        9.4416113 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999734 electrons x Angstroem
 Tr[quadrupol]     -1512.368186

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.044249 eV
 added-field ion interaction         31.335276 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41632E-01    rms(broyden)= 0.41632E-01
  rms(prec ) = 0.48148E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3488
  0.7752  0.6083  0.6083  0.3074  0.0552  0.0552  0.1905  0.1905

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       254.38415438
  Ewald energy   TEWEN  =    565893.07839591
  -Hartree energ DENC   =   -577962.12059655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.66637548
  PAW double counting   =     28861.85174418   -28928.44691743
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3469.64849899
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.15484117 eV

  energy without entropy =     -636.15484117  energy(sigma->0) =     -636.15484117


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




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


    POTLOK:  cpu time      0.7222: real time      0.7273
    SETDIJ:  cpu time      0.0071: real time      0.0072
     EDDAV:  cpu time    110.9647: real time    111.9212
 BZINTS: Fermi energy:   -3.124394;  320.000000 electrons
         Band energy:-0.346946E+04;  BLOECHL correction:   -0.010500
       DOS:  cpu time      0.0241: real time      0.0242
    CHARGE:  cpu time      3.5063: real time      3.5297
    MIXING:  cpu time      0.0283: real time      0.0284
    --------------------------------------------
      LOOP:  cpu time    115.2528: real time    116.2379

 eigenvalue-minimisations  :  3856
 total energy-change (2. order) :-0.4460212E-03  (-0.8813517E-04)
 number of electron     320.0000012 magnetization 
 augmentation part        9.4342518 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.000130 electrons x Angstroem
 Tr[quadrupol]     -1512.384078

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.044284 eV
 added-field ion interaction         31.347704 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23962E-01    rms(broyden)= 0.23958E-01
  rms(prec ) = 0.24555E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3570
  0.7666  0.7666  0.4445  0.4027  0.4027  0.0552  0.0552  0.1599  0.1599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       254.39654748
  Ewald energy   TEWEN  =    565893.07839591
  -Hartree energ DENC   =   -577962.32344960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.66894793
  PAW double counting   =     28862.01758749   -28928.61325164
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3469.46056661
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.15528719 eV

  energy without entropy =     -636.15528719  energy(sigma->0) =     -636.15528719


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




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


    POTLOK:  cpu time      0.7221: real time      0.7262
    SETDIJ:  cpu time      0.0069: real time      0.0069
     EDDAV:  cpu time     98.5635: real time     99.3872
 BZINTS: Fermi energy:   -3.125266;  320.000000 electrons
         Band energy:-0.346953E+04;  BLOECHL correction:   -0.010290
       DOS:  cpu time      0.0232: real time      0.0233
    CHARGE:  cpu time      3.5116: real time      3.5353
    MIXING:  cpu time      0.0300: real time      0.0301
    --------------------------------------------
      LOOP:  cpu time    102.8572: real time    103.7090

 eigenvalue-minimisations  :  3252
 total energy-change (2. order) : 0.2066016E-03  (-0.2522593E-05)
 number of electron     320.0000012 magnetization 
 augmentation part        9.4413034 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999820 electrons x Angstroem
 Tr[quadrupol]     -1512.376490

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.044257 eV
 added-field ion interaction         31.338000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28997E-01    rms(broyden)= 0.28996E-01
  rms(prec ) = 0.37898E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4424
  1.0883  0.8116  0.8116  0.4715  0.4715  0.3243  0.0552  0.0552  0.1676  0.1676

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       254.38687115
  Ewald energy   TEWEN  =    565893.07839591
  -Hartree energ DENC   =   -577962.24217867
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.66803423
  PAW double counting   =     28861.96127076   -28928.55685852
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3469.53111730
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.15508059 eV

  energy without entropy =     -636.15508059  energy(sigma->0) =     -636.15508059


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




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


    POTLOK:  cpu time      0.7236: real time      0.7284
    SETDIJ:  cpu time      0.0070: real time      0.0071
     EDDAV:  cpu time     97.6244: real time     98.4649
 BZINTS: Fermi energy:   -3.124641;  320.000000 electrons
         Band energy:-0.346948E+04;  BLOECHL correction:   -0.010278
       DOS:  cpu time      0.0238: real time      0.0239
    CHARGE:  cpu time      3.5076: real time      3.5305
    MIXING:  cpu time      0.0289: real time      0.0290
    --------------------------------------------
      LOOP:  cpu time    101.9153: real time    102.7837

 eigenvalue-minimisations  :  3244
 total energy-change (2. order) : 0.2164272E-04  (-0.4655875E-06)
 number of electron     320.0000012 magnetization 
 augmentation part        9.4412926 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999855 electrons x Angstroem
 Tr[quadrupol]     -1512.379828

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.044260 eV
 added-field ion interaction         31.339090 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29018E-01    rms(broyden)= 0.29018E-01
  rms(prec ) = 0.37980E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5271
  1.2058  1.0209  1.0209  0.6524  0.6524  0.4028  0.4028  0.0552  0.0552  0.1649
  0.1649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       254.38795793
  Ewald energy   TEWEN  =    565893.07839591
  -Hartree energ DENC   =   -577962.29443774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.66882778
  PAW double counting   =     28862.00404787   -28928.59971722
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3469.48063533
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.15505895 eV

  energy without entropy =     -636.15505895  energy(sigma->0) =     -636.15505895


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




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


    POTLOK:  cpu time      0.7228: real time      0.7270
    SETDIJ:  cpu time      0.0069: real time      0.0070
     EDDAV:  cpu time    104.3704: real time    105.2766
 BZINTS: Fermi energy:   -3.123523;  320.000000 electrons
         Band energy:-0.346941E+04;  BLOECHL correction:   -0.010584
       DOS:  cpu time      0.0241: real time      0.0242
    CHARGE:  cpu time      3.5086: real time      3.5461
    MIXING:  cpu time      0.0296: real time      0.0298
    --------------------------------------------
      LOOP:  cpu time    108.6624: real time    109.6107

 eigenvalue-minimisations  :  3488
 total energy-change (2. order) :-0.2152269E-03  (-0.3761496E-06)
 number of electron     320.0000012 magnetization 
 augmentation part        9.4411845 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.000034 electrons x Angstroem
 Tr[quadrupol]     -1512.386176

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.044276 eV
 added-field ion interaction         31.344699 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29009E-01    rms(broyden)= 0.29009E-01
  rms(prec ) = 0.37824E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5211
  1.2969  1.0822  1.0822  0.6559  0.6559  0.3830  0.3830  0.0552  0.0552  0.1652
  0.1652  0.2726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       254.39355125
  Ewald energy   TEWEN  =    565893.07839591
  -Hartree energ DENC   =   -577962.37277672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.66960510
  PAW double counting   =     28862.02933947   -28928.62505848
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3469.40883255
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.15527418 eV

  energy without entropy =     -636.15527418  energy(sigma->0) =     -636.15527418


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




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


    POTLOK:  cpu time      0.7208: real time      0.7260
    SETDIJ:  cpu time      0.0069: real time      0.0069
     EDDAV:  cpu time     99.1588: real time    100.0427
 BZINTS: Fermi energy:   -3.123237;  320.000000 electrons
         Band energy:-0.346939E+04;  BLOECHL correction:   -0.010649
       DOS:  cpu time      0.0242: real time      0.0243
    CHARGE:  cpu time      3.5072: real time      3.5304
    MIXING:  cpu time      0.0300: real time      0.0301
    --------------------------------------------
      LOOP:  cpu time    103.4478: real time    104.3604

 eigenvalue-minimisations  :  3280
 total energy-change (2. order) :-0.6056886E-04  (-0.1195317E-06)
 number of electron     320.0000012 magnetization 
 augmentation part        9.4342405 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.000094 electrons x Angstroem
 Tr[quadrupol]     -1512.388419

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.044281 eV
 added-field ion interaction         31.346571 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21996E-01    rms(broyden)= 0.21995E-01
  rms(prec ) = 0.22574E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5216
  1.1400  0.9808  0.9808  0.8995  0.8995  0.4643  0.4643  0.3493  0.0552  0.0552
  0.1656  0.1656  0.1610

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       254.39541718
  Ewald energy   TEWEN  =    565893.07839591
  -Hartree energ DENC   =   -577962.39829010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.66984824
  PAW double counting   =     28862.03977475   -28928.63551401
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3469.38546856
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.15533474 eV

  energy without entropy =     -636.15533474  energy(sigma->0) =     -636.15533474


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




--------------------------------------- Iteration      1(  15)  ---------------------------------------


    POTLOK:  cpu time      0.7232: real time      0.7271
    SETDIJ:  cpu time      0.0069: real time      0.0069
     EDDAV:  cpu time     96.7725: real time     97.6056
 BZINTS: Fermi energy:   -3.124458;  320.000000 electrons
         Band energy:-0.346947E+04;  BLOECHL correction:   -0.010424
       DOS:  cpu time      0.0237: real time      0.0238
    CHARGE:  cpu time      3.5023: real time      3.5283
    MIXING:  cpu time      0.0314: real time      0.0316
    --------------------------------------------
      LOOP:  cpu time    101.0600: real time    101.9233

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.1294853E-03  (-0.8978964E-06)
 number of electron     320.0000012 magnetization 
 augmentation part        9.4414796 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999912 electrons x Angstroem
 Tr[quadrupol]     -1512.381386

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.044265 eV
 added-field ion interaction         31.340867 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40251E-01    rms(broyden)= 0.40250E-01
  rms(prec ) = 0.47040E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5462
  1.0393  1.0393  1.0384  1.0384  0.9435  0.6096  0.4895  0.4895  0.3664  0.0552
  0.0552  0.1655  0.1655  0.1521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       254.38972924
  Ewald energy   TEWEN  =    565893.07839591
  -Hartree energ DENC   =   -577962.31074802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.66854547
  PAW double counting   =     28861.97782254   -28928.57338478
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3469.46606747
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.15520526 eV

  energy without entropy =     -636.15520526  energy(sigma->0) =     -636.15520526


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




--------------------------------------- Iteration      1(  16)  ---------------------------------------


    POTLOK:  cpu time      0.7250: real time      0.7287
    SETDIJ:  cpu time      0.0069: real time      0.0069
     EDDAV:  cpu time     93.5322: real time     94.3195
 BZINTS: Fermi energy:   -3.123890;  320.000000 electrons
         Band energy:-0.346940E+04;  BLOECHL correction:   -0.010766
       DOS:  cpu time      0.0243: real time      0.0244
    CHARGE:  cpu time      3.5102: real time      3.5333
    MIXING:  cpu time      0.0324: real time      0.0326
    --------------------------------------------
      LOOP:  cpu time     97.8310: real time     98.6454

 eigenvalue-minimisations  :  3060
 total energy-change (2. order) :-0.2458440E-03  (-0.1323050E-05)
 number of electron     320.0000012 magnetization 
 augmentation part        9.4412045 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999990 electrons x Angstroem
 Tr[quadrupol]     -1512.387101

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.044272 eV
 added-field ion interaction         31.343303 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29268E-01    rms(broyden)= 0.29268E-01
  rms(prec ) = 0.38017E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6110
  1.4930  1.4930  0.9630  0.9630  0.9975  0.7226  0.7226  0.4294  0.4294  0.3527
  0.0552  0.0552  0.1656  0.1656  0.1579

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       254.39215837
  Ewald energy   TEWEN  =    565893.07839591
  -Hartree energ DENC   =   -577962.38410221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.66917791
  PAW double counting   =     28862.03117869   -28928.62689325
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3469.39586837
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.15545110 eV

  energy without entropy =     -636.15545110  energy(sigma->0) =     -636.15545110


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




--------------------------------------- Iteration      1(  17)  ---------------------------------------


    POTLOK:  cpu time      0.7238: real time      0.7283
    SETDIJ:  cpu time      0.0069: real time      0.0069
     EDDAV:  cpu time     94.8056: real time     95.5912
 BZINTS: Fermi energy:   -3.123497;  320.000000 electrons
         Band energy:-0.346936E+04;  BLOECHL correction:   -0.010734
       DOS:  cpu time      0.0232: real time      0.0233
    CHARGE:  cpu time      3.5128: real time      3.5388
    MIXING:  cpu time      0.0327: real time      0.0328
    --------------------------------------------
      LOOP:  cpu time     99.1052: real time     99.9214

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) : 0.3777821E-04  (-0.9469672E-05)
 number of electron     320.0000012 magnetization 
 augmentation part        9.4413941 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.000017 electrons x Angstroem
 Tr[quadrupol]     -1512.389461

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.044274 eV
 added-field ion interaction         31.344177 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38500E-01    rms(broyden)= 0.38499E-01
  rms(prec ) = 0.45533E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5940
  1.5659  1.5659  0.9434  0.9434  0.8893  0.7516  0.7516  0.4303  0.4303  0.3572
  0.0552  0.0552  0.1656  0.1656  0.2805  0.1534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       254.39303021
  Ewald energy   TEWEN  =    565893.07839591
  -Hartree energ DENC   =   -577962.41629306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.66959603
  PAW double counting   =     28862.05226599   -28928.64801168
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3469.36489858
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.15541332 eV

  energy without entropy =     -636.15541332  energy(sigma->0) =     -636.15541332


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




--------------------------------------- Iteration      1(  18)  ---------------------------------------


    POTLOK:  cpu time      0.7230: real time      0.7273
    SETDIJ:  cpu time      0.0069: real time      0.0069
     EDDAV:  cpu time     98.2709: real time     99.1157
 BZINTS: Fermi energy:   -3.123109;  320.000000 electrons
         Band energy:-0.346932E+04;  BLOECHL correction:   -0.010671
       DOS:  cpu time      0.0242: real time      0.0243
    CHARGE:  cpu time      3.4973: real time      3.5313
    MIXING:  cpu time      0.0337: real time      0.0339
    --------------------------------------------
      LOOP:  cpu time    102.5561: real time    103.4394

 eigenvalue-minimisations  :  3280
 total energy-change (2. order) : 0.6105874E-04  (-0.2133445E-04)
 number of electron     320.0000012 magnetization 
 augmentation part        9.4342193 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.000061 electrons x Angstroem
 Tr[quadrupol]     -1512.393175

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.044278 eV
 added-field ion interaction         31.345536 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22183E-01    rms(broyden)= 0.22180E-01
  rms(prec ) = 0.22769E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6456
  1.4630  1.4630  1.3045  1.3045  0.9124  0.9124  0.7058  0.5555  0.5555  0.4254
  0.4254  0.3509  0.0552  0.0552  0.1656  0.1656  0.1553

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       254.39438581
  Ewald energy   TEWEN  =    565893.07839591
  -Hartree energ DENC   =   -577962.46083528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.66999176
  PAW double counting   =     28862.07567015   -28928.67148847
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3469.32197400
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.15535227 eV

  energy without entropy =     -636.15535227  energy(sigma->0) =     -636.15535227


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




--------------------------------------- Iteration      1(  19)  ---------------------------------------


    POTLOK:  cpu time      0.7227: real time      0.7267
    SETDIJ:  cpu time      0.0069: real time      0.0069
     EDDAV:  cpu time     94.5882: real time     95.3987
 BZINTS: Fermi energy:   -3.123988;  320.000000 electrons
         Band energy:-0.346937E+04;  BLOECHL correction:   -0.010702
       DOS:  cpu time      0.0232: real time      0.0234
    CHARGE:  cpu time      3.5184: real time      3.5450
    MIXING:  cpu time      0.0373: real time      0.0375
    --------------------------------------------
      LOOP:  cpu time     98.8968: real time     99.7382

 eigenvalue-minimisations  :  3100
 total energy-change (2. order) :-0.5724098E-04  (-0.7919659E-06)
 number of electron     320.0000012 magnetization 
 augmentation part        9.4414142 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999923 electrons x Angstroem
 Tr[quadrupol]     -1512.388989

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.044266 eV
 added-field ion interaction         31.341203 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38917E-01    rms(broyden)= 0.38916E-01
  rms(prec ) = 0.45869E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6572
  1.5576  1.5576  1.3731  1.3731  0.8695  0.8695  0.7077  0.7077  0.7244  0.4281
  0.4281  0.0552  0.0552  0.1656  0.1656  0.3542  0.2829  0.1550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       254.39006521
  Ewald energy   TEWEN  =    565893.07839591
  -Hartree energ DENC   =   -577962.40542610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.66901207
  PAW double counting   =     28862.02080380   -28928.61649153
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3469.37227072
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.15540951 eV

  energy without entropy =     -636.15540951  energy(sigma->0) =     -636.15540951


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




--------------------------------------- Iteration      1(  20)  ---------------------------------------


    POTLOK:  cpu time      0.7215: real time      0.7259
    SETDIJ:  cpu time      0.0069: real time      0.0069
     EDDAV:  cpu time     91.7800: real time     92.5461
 BZINTS: Fermi energy:   -3.123615;  320.000000 electrons
         Band energy:-0.346933E+04;  BLOECHL correction:   -0.010746
       DOS:  cpu time      0.0242: real time      0.0243
    CHARGE:  cpu time      3.5064: real time      3.5295
    MIXING:  cpu time      0.0354: real time      0.0356
    --------------------------------------------
      LOOP:  cpu time     96.0743: real time     96.8683

 eigenvalue-minimisations  :  2972
 total energy-change (2. order) :-0.1833501E-05  (-0.3702627E-05)
 number of electron     320.0000012 magnetization 
 augmentation part        9.4411827 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999945 electrons x Angstroem
 Tr[quadrupol]     -1512.392422

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.044268 eV
 added-field ion interaction         31.341899 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29103E-01    rms(broyden)= 0.29103E-01
  rms(prec ) = 0.37854E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7007
  2.0243  2.0243  1.4496  1.0922  0.8919  0.8919  0.6875  0.6875  0.6875  0.6875
  0.4384  0.4384  0.3839  0.3310  0.0552  0.0552  0.1656  0.1656  0.1551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       254.39075851
  Ewald energy   TEWEN  =    565893.07839591
  -Hartree energ DENC   =   -577962.45285559
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.66945902
  PAW double counting   =     28862.04815837   -28928.64392351
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3469.32590590
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.15541134 eV

  energy without entropy =     -636.15541134  energy(sigma->0) =     -636.15541134


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




--------------------------------------- Iteration      1(  21)  ---------------------------------------


    POTLOK:  cpu time      0.7227: real time      0.7269
    SETDIJ:  cpu time      0.0069: real time      0.0069
     EDDAV:  cpu time     88.5576: real time     89.2923
 BZINTS: Fermi energy:   -3.123527;  320.000000 electrons
         Band energy:-0.346932E+04;  BLOECHL correction:   -0.010760
       DOS:  cpu time      0.0239: real time      0.0239
    CHARGE:  cpu time      3.5184: real time      3.5439
    MIXING:  cpu time      0.0364: real time      0.0371
    --------------------------------------------
      LOOP:  cpu time     92.8659: real time     93.6311

 eigenvalue-minimisations  :  2816
 total energy-change (2. order) :-0.7487048E-05  (-0.5114483E-05)
 number of electron     320.0000012 magnetization 
 augmentation part        9.4413750 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999956 electrons x Angstroem
 Tr[quadrupol]     -1512.393079

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.044269 eV
 added-field ion interaction         31.342244 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38270E-01    rms(broyden)= 0.38269E-01
  rms(prec ) = 0.45286E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7025
  2.1070  2.1070  1.2933  1.2933  0.8887  0.8887  0.7232  0.7232  0.6606  0.6606
  0.5751  0.4357  0.4357  0.0552  0.0552  0.1656  0.1656  0.3569  0.3044  0.1551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       254.39110310
  Ewald energy   TEWEN  =    565893.07839591
  -Hartree energ DENC   =   -577962.46100257
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.66952514
  PAW double counting   =     28862.05309154   -28928.64884813
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3469.31818567
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.15541883 eV

  energy without entropy =     -636.15541883  energy(sigma->0) =     -636.15541883


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




--------------------------------------- Iteration      1(  22)  ---------------------------------------


    POTLOK:  cpu time      0.7218: real time      0.7269
    SETDIJ:  cpu time      0.0087: real time      0.0087
     EDDAV:  cpu time     87.5020: real time     88.2352
 BZINTS: Fermi energy:   -3.123375;  320.000000 electrons
         Band energy:-0.346930E+04;  BLOECHL correction:   -0.010692
       DOS:  cpu time      0.0228: real time      0.0229
    CHARGE:  cpu time      3.5060: real time      3.5301
    MIXING:  cpu time      0.0378: real time      0.0380
    --------------------------------------------
      LOOP:  cpu time     91.7991: real time     92.5617

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) : 0.3864588E-04  (-0.1517275E-04)
 number of electron     320.0000012 magnetization 
 augmentation part        9.4312390 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999971 electrons x Angstroem
 Tr[quadrupol]     -1512.394801

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.044270 eV
 added-field ion interaction         31.342715 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25584E-01    rms(broyden)= 0.25582E-01
  rms(prec ) = 0.31515E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7179
  2.0501  2.0501  1.5741  1.5741  0.9086  0.9086  0.8347  0.8347  0.6111  0.6111
  0.4598  0.4598  0.4303  0.4303  0.4072  0.3355  0.0552  0.0552  0.1656  0.1656
  0.1551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       254.39157242
  Ewald energy   TEWEN  =    565893.07839591
  -Hartree energ DENC   =   -577962.48240980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.66970434
  PAW double counting   =     28862.06474214   -28928.66053455
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3469.29735249
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.15538018 eV

  energy without entropy =     -636.15538018  energy(sigma->0) =     -636.15538018


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




--------------------------------------- Iteration      1(  23)  ---------------------------------------


    POTLOK:  cpu time      0.7220: real time      0.7267
    SETDIJ:  cpu time      0.0069: real time      0.0069
     EDDAV:  cpu time     91.0238: real time     91.8677
 BZINTS: Fermi energy:   -3.124001;  320.000000 electrons
         Band energy:-0.346932E+04;  BLOECHL correction:   -0.010752
       DOS:  cpu time      0.0233: real time      0.0234
    CHARGE:  cpu time      3.5112: real time      3.5373
    MIXING:  cpu time      0.0397: real time      0.0399
    --------------------------------------------
      LOOP:  cpu time     95.3270: real time     96.2021

 eigenvalue-minimisations  :  2936
 total energy-change (2. order) :-0.4889416E-04  (-0.2805246E-04)
 number of electron     320.0000012 magnetization 
 augmentation part        9.4411908 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999827 electrons x Angstroem
 Tr[quadrupol]     -1512.392340

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.044257 eV
 added-field ion interaction         31.338217 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29063E-01    rms(broyden)= 0.29062E-01
  rms(prec ) = 0.37806E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7910
  2.4779  2.4779  1.8473  1.8473  0.9385  0.9385  0.8886  0.8886  0.6921  0.6921
  0.5366  0.5366  0.4778  0.4778  0.3752  0.3752  0.3385  0.0552  0.0552  0.1656
  0.1656  0.1551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       254.38708723
  Ewald energy   TEWEN  =    565893.07839591
  -Hartree energ DENC   =   -577962.45103660
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.66900659
  PAW double counting   =     28862.02095699   -28928.61668837
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3469.32365269
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.15542908 eV

  energy without entropy =     -636.15542908  energy(sigma->0) =     -636.15542908


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




--------------------------------------- Iteration      1(  24)  ---------------------------------------


    POTLOK:  cpu time      0.7220: real time      0.7261
    SETDIJ:  cpu time      0.0069: real time      0.0069
     EDDAV:  cpu time     86.2612: real time     86.9774
 BZINTS: Fermi energy:   -3.123805;  320.000000 electrons
         Band energy:-0.346931E+04;  BLOECHL correction:   -0.010773
       DOS:  cpu time      0.0242: real time      0.0243
    CHARGE:  cpu time      3.5028: real time      3.5307
    MIXING:  cpu time      0.0418: real time      0.0422
    --------------------------------------------
      LOOP:  cpu time     90.5591: real time     91.3076

 eigenvalue-minimisations  :  2728
 total energy-change (2. order) :-0.5388039E-05  (-0.1216248E-06)
 number of electron     320.0000012 magnetization 
 augmentation part        9.4411703 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999841 electrons x Angstroem
 Tr[quadrupol]     -1512.393184

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.044258 eV
 added-field ion interaction         31.338634 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29007E-01    rms(broyden)= 0.29007E-01
  rms(prec ) = 0.37718E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7656
  2.4993  2.4993  1.8593  1.8593  0.9411  0.9411  0.8985  0.8985  0.6739  0.6739
  0.5234  0.5234  0.4857  0.4857  0.0552  0.0552  0.3698  0.3698  0.3419  0.1656
  0.1656  0.1551  0.1677

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       254.38750334
  Ewald energy   TEWEN  =    565893.07839591
  -Hartree energ DENC   =   -577962.46831096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.66920249
  PAW double counting   =     28862.03410685   -28928.62984980
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3469.30698415
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.15543446 eV

  energy without entropy =     -636.15543446  energy(sigma->0) =     -636.15543446


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




--------------------------------------- Iteration      1(  25)  ---------------------------------------


    POTLOK:  cpu time      0.7239: real time      0.7291
    SETDIJ:  cpu time      0.0070: real time      0.0070
     EDDAV:  cpu time     79.6187: real time     80.3470
 BZINTS: Fermi energy:   -3.123806;  320.000000 electrons
         Band energy:-0.346931E+04;  BLOECHL correction:   -0.010774
       DOS:  cpu time      0.0241: real time      0.0242
    --------------------------------------------
      LOOP:  cpu time     80.3737: real time     81.1073

 eigenvalue-minimisations  :  2456
 total energy-change (2. order) :-0.1657609E-06  (-0.6811131E-08)
 number of electron     320.0000012 magnetization 
 augmentation part        9.4411703 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999841 electrons x Angstroem
 Tr[quadrupol]     -1512.393119

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.044258 eV
 added-field ion interaction         31.338639 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       254.38750804
  Ewald energy   TEWEN  =    565893.07839591
  -Hartree energ DENC   =   -577962.46829151
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.66919910
  PAW double counting   =     28862.03408292   -28928.62982589
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3469.30700505
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.15543463 eV

  energy without entropy =     -636.15543463  energy(sigma->0) =     -636.15543463


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




 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 -61.4423       2 -60.7885       3 -60.5599       4 -56.7486       5 -59.2922
       6 -57.1710       7 -57.3825       8 -57.5943       9 -57.8064      10 -56.5371
      11 -60.3503      12 -58.0186      13 -58.2309      14 -59.7150      15 -59.9264
      16 -58.4433      17 -58.6558      18 -58.8682      19 -59.0804      20 -60.1378
      21 -56.3253      22 -56.9598      23 -55.4756      24 -54.9507      25 -61.5576
      26 -56.1129      27 -55.9002      28 -59.5036      29 -55.2489      30 -55.6860
      31 -60.9584      32 -55.0171      33 -39.0314      34 -38.8037      35 -41.7971
      36 -42.0094      37 -45.5298      38 -38.5407      39 -42.2219      40 -42.4344
      41 -43.7045      42 -43.4930      43 -45.6721      44 -44.7223      45 -41.5849
      46 -44.5871      47 -39.8915      48 -44.3359      49 -39.6790      50 -40.1037
      51 -40.3153      52 -43.0703      53 -42.6467      54 -40.5266      55 -40.7378
      56 -39.4654      57 -43.2817      58 -39.2537      59 -40.9491      60 -41.1607
      61 -44.1295      62 -43.9160      63 -41.3727      64 -42.8587      65 -74.1475
      66 -73.5133      67 -73.9371      68 -74.5500      69 -74.3698      70 -73.7249
      71 -73.0906      72 -71.3934      73 -72.6673      74 -68.6649      75 -68.5505
      76 -69.0651      77 -68.8383      78 -69.4873      79 -69.2730      80 -69.9123
      81 -69.6999      82 -70.3356      83 -70.1241      84 -70.7580      85 -70.5467
      86 -71.1813      87 -70.9695      88 -71.6056      89 -74.9041      90 -72.0303
      91 -71.8179      92 -72.4552      93 -72.2428      94 -72.8791      95 -73.3019
      96 -75.0090
 
 
 
 E-fermi :  -3.1238     XC(G=0):  -4.8543     alpha+bet : -3.2645

 Fermi energy:        -3.1238062973

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.2233      2.00000
      2     -24.0879      2.00000
      3     -23.7273      2.00000
      4     -23.5240      2.00000
      5     -23.3067      2.00000
      6     -23.0949      2.00000
      7     -22.8829      2.00000
      8     -22.6713      2.00000
      9     -22.4599      2.00000
     10     -22.2486      2.00000
     11     -22.0371      2.00000
     12     -21.8253      2.00000
     13     -21.6132      2.00000
     14     -21.4007      2.00000
     15     -21.1883      2.00000
     16     -20.9759      2.00000
     17     -20.7636      2.00000
     18     -20.5514      2.00000
     19     -20.3393      2.00000
     20     -20.1275      2.00000
     21     -19.9160      2.00000
     22     -19.7047      2.00000
     23     -19.4935      2.00000
     24     -19.2821      2.00000
     25     -19.0702      2.00000
     26     -18.8578      2.00000
     27     -18.6450      2.00000
     28     -18.4312      2.00000
     29     -18.2189      2.00000
     30     -17.9940      2.00000
     31     -17.7733      2.00000
     32     -17.6255      2.00000
     33     -15.9370      2.00000
     34     -15.8540      2.00000
     35     -15.3033      2.00000
     36     -15.1389      2.00000
     37     -14.8745      2.00000
     38     -14.6727      2.00000
     39     -14.4543      2.00000
     40     -14.2437      2.00000
     41     -14.0317      2.00000
     42     -13.8203      2.00000
     43     -13.6088      2.00000
     44     -13.3971      2.00000
     45     -13.1851      2.00000
     46     -12.9728      2.00000
     47     -12.7605      2.00000
     48     -12.5481      2.00000
     49     -12.3357      2.00000
     50     -12.1235      2.00000
     51     -11.9114      2.00000
     52     -11.6996      2.00000
     53     -11.4879      2.00000
     54     -11.2765      2.00000
     55     -11.0652      2.00000
     56     -10.8537      2.00000
     57     -10.7881      2.00000
     58     -10.6420      2.00000
     59     -10.5806      2.00000
     60     -10.5499      2.00000
     61     -10.4297      2.00000
     62     -10.2171      2.00000
     63     -10.1806      2.00000
     64     -10.1753      2.00000
     65     -10.0656      2.00000
     66     -10.0023      2.00000
     67      -9.9656      2.00000
     68      -9.8071      2.00000
     69      -9.8014      2.00000
     70      -9.7841      2.00000
     71      -9.7115      2.00000
     72      -9.5774      2.00000
     73      -9.5587      2.00000
     74      -9.5429      2.00000
     75      -9.5005      2.00000
     76      -9.3086      2.00000
     77      -9.2955      2.00000
     78      -9.2830      2.00000
     79      -9.2657      2.00000
     80      -9.0911      2.00000
     81      -9.0735      2.00000
     82      -9.0714      2.00000
     83      -9.0121      2.00000
     84      -8.8770      2.00000
     85      -8.8593      2.00000
     86      -8.8591      2.00000
     87      -8.6649      2.00000
     88      -8.6476      2.00000
     89      -8.6469      2.00000
     90      -8.4532      2.00000
     91      -8.4359      2.00000
     92      -8.4351      2.00000
     93      -8.2417      2.00000
     94      -8.2240      2.00000
     95      -8.2234      2.00000
     96      -8.0302      2.00000
     97      -8.0119      2.00000
     98      -8.0117      2.00000
     99      -7.8186      2.00000
    100      -7.7998      2.00000
    101      -7.7997      2.00000
    102      -7.6068      2.00000
    103      -7.5878      2.00000
    104      -7.5874      2.00000
    105      -7.3947      2.00000
    106      -7.3757      2.00000
    107      -7.3752      2.00000
    108      -7.1824      2.00000
    109      -7.1635      2.00000
    110      -7.1630      2.00000
    111      -6.9700      2.00000
    112      -6.9512      2.00000
    113      -6.9509      2.00000
    114      -6.7577      2.00000
    115      -6.7390      2.00000
    116      -6.7390      2.00000
    117      -6.5454      2.00000
    118      -6.5273      2.00000
    119      -6.5269      2.00000
    120      -6.3332      2.00000
    121      -6.3156      2.00000
    122      -6.3150      2.00000
    123      -6.1212      2.00000
    124      -6.1040      2.00000
    125      -6.1032      2.00000
    126      -5.9095      2.00000
    127      -5.8923      2.00000
    128      -5.8916      2.00000
    129      -5.6979      2.00000
    130      -5.6801      2.00000
    131      -5.6799      2.00000
    132      -5.4865      2.00000
    133      -5.4682      2.00000
    134      -5.4671      2.00000
    135      -5.2751      2.00000
    136      -5.2564      2.00000
    137      -5.2517      2.00000
    138      -5.0635      2.00000
    139      -5.0442      2.00000
    140      -5.0284      2.00000
    141      -4.8515      2.00000
    142      -4.8314      2.00000
    143      -4.8013      2.00000
    144      -4.6391      2.00000
    145      -4.6158      2.00000
    146      -4.5254      2.00000
    147      -4.4260      2.00000
    148      -4.3912      2.00000
    149      -4.2696      2.00000
    150      -4.2107      2.00000
    151      -4.1481      2.00000
    152      -3.9856      2.00000
    153      -3.8760      2.00000
    154      -3.7443      2.00000
    155      -3.7417      2.00000
    156      -3.5570      2.00000
    157      -3.4526      2.00000
    158      -3.2669      2.00000
    159      -3.1245      1.83665
    160      -3.0920     -0.26122
    161      -3.0634      0.00000
    162      -2.3582      0.00000
    163      -1.9438      0.00000
    164      -1.9081      0.00000
    165      -1.8803      0.00000
    166      -1.6177      0.00000
    167      -1.5892      0.00000
    168      -1.5502      0.00000
    169      -1.3021      0.00000
    170      -1.2429      0.00000
    171      -1.2274      0.00000
    172      -1.0297      0.00000
    173      -0.9957      0.00000
    174      -0.7780      0.00000
    175      -0.7427      0.00000
    176      -0.6051      0.00000
    177      -0.5400      0.00000
    178      -0.5140      0.00000
    179      -0.3134      0.00000
    180      -0.2923      0.00000
    181      -0.0941      0.00000
    182      -0.0771      0.00000
    183       0.1208      0.00000
    184       0.1357      0.00000
    185       0.1763      0.00000
    186       0.3339      0.00000
    187       0.3476      0.00000
    188       0.4310      0.00000
    189       0.5464      0.00000
    190       0.5595      0.00000
    191       0.7586      0.00000
    192       0.7715      0.00000
    193       0.8704      0.00000
    194       0.9707      0.00000
    195       0.9836      0.00000
    196       1.1201      0.00000
    197       1.1828      0.00000
    198       1.1958      0.00000
    199       1.2763      0.00000
    200       1.3948      0.00000
    201       1.4013      0.00000
    202       1.4080      0.00000
    203       1.6069      0.00000
    204       1.6202      0.00000
    205       1.6328      0.00000
    206       1.8189      0.00000
    207       1.8325      0.00000
    208       1.8577      0.00000
    209       2.0307      0.00000
    210       2.0446      0.00000
    211       2.0764      0.00000
    212       2.1222      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.1999      2.00000
      2     -24.0895      2.00000
      3     -23.7137      2.00000
      4     -23.5159      2.00000
      5     -23.2972      2.00000
      6     -23.0858      2.00000
      7     -22.8738      2.00000
      8     -22.6622      2.00000
      9     -22.4508      2.00000
     10     -22.2395      2.00000
     11     -22.0280      2.00000
     12     -21.8162      2.00000
     13     -21.6040      2.00000
     14     -21.3916      2.00000
     15     -21.1791      2.00000
     16     -20.9667      2.00000
     17     -20.7544      2.00000
     18     -20.5423      2.00000
     19     -20.3302      2.00000
     20     -20.1184      2.00000
     21     -19.9069      2.00000
     22     -19.6956      2.00000
     23     -19.4844      2.00000
     24     -19.2730      2.00000
     25     -19.0611      2.00000
     26     -18.8487      2.00000
     27     -18.6359      2.00000
     28     -18.4221      2.00000
     29     -18.2103      2.00000
     30     -17.9849      2.00000
     31     -17.7634      2.00000
     32     -17.6258      2.00000
     33     -15.9146      2.00000
     34     -15.8418      2.00000
     35     -15.2902      2.00000
     36     -15.1269      2.00000
     37     -14.8622      2.00000
     38     -14.6606      2.00000
     39     -14.4421      2.00000
     40     -14.2316      2.00000
     41     -14.0195      2.00000
     42     -13.8082      2.00000
     43     -13.5967      2.00000
     44     -13.3850      2.00000
     45     -13.1730      2.00000
     46     -12.9607      2.00000
     47     -12.7483      2.00000
     48     -12.5359      2.00000
     49     -12.3236      2.00000
     50     -12.1114      2.00000
     51     -11.8993      2.00000
     52     -11.6874      2.00000
     53     -11.4758      2.00000
     54     -11.2644      2.00000
     55     -11.0530      2.00000
     56     -10.8416      2.00000
     57     -10.8003      2.00000
     58     -10.6298      2.00000
     59     -10.6295      2.00000
     60     -10.4512      2.00000
     61     -10.4175      2.00000
     62     -10.2524      2.00000
     63     -10.2050      2.00000
     64     -10.1782      2.00000
     65     -10.0073      2.00000
     66     -10.0060      2.00000
     67      -9.9902      2.00000
     68      -9.9128      2.00000
     69      -9.7750      2.00000
     70      -9.7720      2.00000
     71      -9.7430      2.00000
     72      -9.6406      2.00000
     73      -9.5466      2.00000
     74      -9.5334      2.00000
     75      -9.5045      2.00000
     76      -9.3880      2.00000
     77      -9.3154      2.00000
     78      -9.2709      2.00000
     79      -9.2531      2.00000
     80      -9.1689      2.00000
     81      -9.1041      2.00000
     82      -9.0549      2.00000
     83      -9.0013      2.00000
     84      -8.9560      2.00000
     85      -8.8920      2.00000
     86      -8.8420      2.00000
     87      -8.7435      2.00000
     88      -8.6804      2.00000
     89      -8.6302      2.00000
     90      -8.5319      2.00000
     91      -8.4687      2.00000
     92      -8.4186      2.00000
     93      -8.3204      2.00000
     94      -8.2568      2.00000
     95      -8.2070      2.00000
     96      -8.1090      2.00000
     97      -8.0447      2.00000
     98      -7.9953      2.00000
     99      -7.8974      2.00000
    100      -7.8325      2.00000
    101      -7.7835      2.00000
    102      -7.6856      2.00000
    103      -7.6202      2.00000
    104      -7.5715      2.00000
    105      -7.4735      2.00000
    106      -7.4079      2.00000
    107      -7.3593      2.00000
    108      -7.2612      2.00000
    109      -7.1957      2.00000
    110      -7.1470      2.00000
    111      -7.0488      2.00000
    112      -6.9837      2.00000
    113      -6.9346      2.00000
    114      -6.8364      2.00000
    115      -6.7718      2.00000
    116      -6.7224      2.00000
    117      -6.6242      2.00000
    118      -6.5600      2.00000
    119      -6.5102      2.00000
    120      -6.4120      2.00000
    121      -6.3484      2.00000
    122      -6.2983      2.00000
    123      -6.2000      2.00000
    124      -6.1368      2.00000
    125      -6.0865      2.00000
    126      -5.9882      2.00000
    127      -5.9251      2.00000
    128      -5.8749      2.00000
    129      -5.7766      2.00000
    130      -5.7130      2.00000
    131      -5.6634      2.00000
    132      -5.5652      2.00000
    133      -5.5001      2.00000
    134      -5.4518      2.00000
    135      -5.3538      2.00000
    136      -5.2851      2.00000
    137      -5.2401      2.00000
    138      -5.1422      2.00000
    139      -5.0629      2.00000
    140      -5.0281      2.00000
    141      -4.9301      2.00000
    142      -4.8364      2.00000
    143      -4.8156      2.00000
    144      -4.7175      2.00000
    145      -4.6016      2.00000
    146      -4.5656      2.00000
    147      -4.5030      2.00000
    148      -4.3823      2.00000
    149      -4.3108      2.00000
    150      -4.2820      2.00000
    151      -4.1481      2.00000
    152      -4.0690      2.00000
    153      -3.8893      2.00000
    154      -3.8344      2.00000
    155      -3.8231      2.00000
    156      -3.5834      2.00000
    157      -3.5374      2.00000
    158      -3.2507      2.00000
    159      -3.1795      2.09518
    160      -3.1545      2.05614
    161      -2.9878     -0.06519
    162      -2.2855      0.00000
    163      -2.2793      0.00000
    164      -2.0380      0.00000
    165      -1.9577      0.00000
    166      -1.6253      0.00000
    167      -1.5797      0.00000
    168      -1.4036      0.00000
    169      -1.3163      0.00000
    170      -1.2874      0.00000
    171      -1.1285      0.00000
    172      -1.0520      0.00000
    173      -1.0517      0.00000
    174      -0.9116      0.00000
    175      -0.8455      0.00000
    176      -0.8107      0.00000
    177      -0.6832      0.00000
    178      -0.5797      0.00000
    179      -0.4688      0.00000
    180      -0.3584      0.00000
    181      -0.2555      0.00000
    182      -0.2423      0.00000
    183      -0.1423      0.00000
    184      -0.0430      0.00000
    185       0.0710      0.00000
    186       0.1690      0.00000
    187       0.2835      0.00000
    188       0.3809      0.00000
    189       0.4957      0.00000
    190       0.5362      0.00000
    191       0.5931      0.00000
    192       0.7078      0.00000
    193       0.8053      0.00000
    194       0.8481      0.00000
    195       0.9200      0.00000
    196       1.0175      0.00000
    197       1.1321      0.00000
    198       1.2297      0.00000
    199       1.3316      0.00000
    200       1.3443      0.00000
    201       1.4419      0.00000
    202       1.5564      0.00000
    203       1.5684      0.00000
    204       1.6540      0.00000
    205       1.6567      0.00000
    206       1.7684      0.00000
    207       1.8399      0.00000
    208       1.8660      0.00000
    209       1.9803      0.00000
    210       2.0548      0.00000
    211       2.0777      0.00000
    212       2.2341      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.1491      2.00000
      2     -24.1050      2.00000
      3     -23.6912      2.00000
      4     -23.5032      2.00000
      5     -23.2818      2.00000
      6     -23.0711      2.00000
      7     -22.8589      2.00000
      8     -22.6473      2.00000
      9     -22.4359      2.00000
     10     -22.2247      2.00000
     11     -22.0132      2.00000
     12     -21.8014      2.00000
     13     -21.5892      2.00000
     14     -21.3768      2.00000
     15     -21.1643      2.00000
     16     -20.9519      2.00000
     17     -20.7396      2.00000
     18     -20.5274      2.00000
     19     -20.3153      2.00000
     20     -20.1035      2.00000
     21     -19.8920      2.00000
     22     -19.6808      2.00000
     23     -19.4696      2.00000
     24     -19.2582      2.00000
     25     -19.0463      2.00000
     26     -18.8339      2.00000
     27     -18.6212      2.00000
     28     -18.4071      2.00000
     29     -18.1962      2.00000
     30     -17.9700      2.00000
     31     -17.7459      2.00000
     32     -17.6277      2.00000
     33     -15.8777      2.00000
     34     -15.8220      2.00000
     35     -15.2687      2.00000
     36     -15.1076      2.00000
     37     -14.8424      2.00000
     38     -14.6412      2.00000
     39     -14.4226      2.00000
     40     -14.2121      2.00000
     41     -14.0001      2.00000
     42     -13.7888      2.00000
     43     -13.5772      2.00000
     44     -13.3655      2.00000
     45     -13.1535      2.00000
     46     -12.9413      2.00000
     47     -12.7289      2.00000
     48     -12.5165      2.00000
     49     -12.3042      2.00000
     50     -12.0919      2.00000
     51     -11.8799      2.00000
     52     -11.6680      2.00000
     53     -11.4563      2.00000
     54     -11.2449      2.00000
     55     -11.0336      2.00000
     56     -10.8303      2.00000
     57     -10.8222      2.00000
     58     -10.7353      2.00000
     59     -10.6104      2.00000
     60     -10.3981      2.00000
     61     -10.3153      2.00000
     62     -10.2505      2.00000
     63     -10.2145      2.00000
     64     -10.1855      2.00000
     65     -10.0835      2.00000
     66     -10.0465      2.00000
     67      -9.9998      2.00000
     68      -9.9707      2.00000
     69      -9.8123      2.00000
     70      -9.7525      2.00000
     71      -9.7224      2.00000
     72      -9.6810      2.00000
     73      -9.6058      2.00000
     74      -9.5274      2.00000
     75      -9.4851      2.00000
     76      -9.4529      2.00000
     77      -9.3870      2.00000
     78      -9.2691      2.00000
     79      -9.2398      2.00000
     80      -9.2324      2.00000
     81      -9.1764      2.00000
     82      -9.0541      2.00000
     83      -9.0266      2.00000
     84      -8.9847      2.00000
     85      -8.9641      2.00000
     86      -8.8421      2.00000
     87      -8.8148      2.00000
     88      -8.7526      2.00000
     89      -8.6303      2.00000
     90      -8.6032      2.00000
     91      -8.5408      2.00000
     92      -8.4188      2.00000
     93      -8.3918      2.00000
     94      -8.3289      2.00000
     95      -8.2075      2.00000
     96      -8.1804      2.00000
     97      -8.1168      2.00000
     98      -7.9960      2.00000
     99      -7.9689      2.00000
    100      -7.9045      2.00000
    101      -7.7842      2.00000
    102      -7.7571      2.00000
    103      -7.6922      2.00000
    104      -7.5721      2.00000
    105      -7.5450      2.00000
    106      -7.4799      2.00000
    107      -7.3598      2.00000
    108      -7.3326      2.00000
    109      -7.2677      2.00000
    110      -7.1473      2.00000
    111      -7.1201      2.00000
    112      -7.0557      2.00000
    113      -6.9349      2.00000
    114      -6.9077      2.00000
    115      -6.8438      2.00000
    116      -6.7226      2.00000
    117      -6.6954      2.00000
    118      -6.6321      2.00000
    119      -6.5105      2.00000
    120      -6.4833      2.00000
    121      -6.4205      2.00000
    122      -6.2984      2.00000
    123      -6.2712      2.00000
    124      -6.2089      2.00000
    125      -6.0866      2.00000
    126      -6.0594      2.00000
    127      -5.9973      2.00000
    128      -5.8750      2.00000
    129      -5.8479      2.00000
    130      -5.7853      2.00000
    131      -5.6636      2.00000
    132      -5.6366      2.00000
    133      -5.5727      2.00000
    134      -5.4523      2.00000
    135      -5.4254      2.00000
    136      -5.3582      2.00000
    137      -5.2406      2.00000
    138      -5.2139      2.00000
    139      -5.1379      2.00000
    140      -5.0284      2.00000
    141      -5.0020      2.00000
    142      -4.9126      2.00000
    143      -4.8153      2.00000
    144      -4.7896      2.00000
    145      -4.6505      2.00000
    146      -4.6005      2.00000
    147      -4.5767      2.00000
    148      -4.3970      2.00000
    149      -4.3697      2.00000
    150      -4.3628      2.00000
    151      -4.1721      2.00000
    152      -4.1465      2.00000
    153      -3.9809      2.00000
    154      -3.9424      2.00000
    155      -3.9128      2.00000
    156      -3.6657      2.00000
    157      -3.6227      2.00000
    158      -3.2861      2.00000
    159      -3.2356      2.00000
    160      -3.2134      2.00000
    161      -3.2105      1.82720
    162      -2.6320      0.00000
    163      -2.1466      0.00000
    164      -2.1459      0.00000
    165      -2.0192      0.00000
    166      -1.9013      0.00000
    167      -1.6301      0.00000
    168      -1.5415      0.00000
    169      -1.4266      0.00000
    170      -1.3874      0.00000
    171      -1.3473      0.00000
    172      -1.1543      0.00000
    173      -1.0808      0.00000
    174      -0.9457      0.00000
    175      -0.8687      0.00000
    176      -0.7299      0.00000
    177      -0.6474      0.00000
    178      -0.5183      0.00000
    179      -0.4352      0.00000
    180      -0.3060      0.00000
    181      -0.2226      0.00000
    182      -0.2186      0.00000
    183      -0.1650      0.00000
    184      -0.0940      0.00000
    185      -0.0110      0.00000
    186       0.1181      0.00000
    187       0.1583      0.00000
    188       0.2008      0.00000
    189       0.3302      0.00000
    190       0.4127      0.00000
    191       0.5072      0.00000
    192       0.5424      0.00000
    193       0.6247      0.00000
    194       0.7547      0.00000
    195       0.8370      0.00000
    196       0.8999      0.00000
    197       0.9669      0.00000
    198       1.0493      0.00000
    199       1.1604      0.00000
    200       1.1790      0.00000
    201       1.2615      0.00000
    202       1.3909      0.00000
    203       1.4738      0.00000
    204       1.5988      0.00000
    205       1.6027      0.00000
    206       1.6859      0.00000
    207       1.6894      0.00000
    208       1.8144      0.00000
    209       1.8979      0.00000
    210       1.9891      0.00000
    211       2.0260      0.00000
    212       2.1045      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -24.2072      2.00000
      2     -24.0969      2.00000
      3     -23.7211      2.00000
      4     -23.5233      2.00000
      5     -23.3046      2.00000
      6     -23.0932      2.00000
      7     -22.8811      2.00000
      8     -22.6695      2.00000
      9     -22.4581      2.00000
     10     -22.2468      2.00000
     11     -22.0354      2.00000
     12     -21.8235      2.00000
     13     -21.6114      2.00000
     14     -21.3990      2.00000
     15     -21.1865      2.00000
     16     -20.9741      2.00000
     17     -20.7618      2.00000
     18     -20.5496      2.00000
     19     -20.3375      2.00000
     20     -20.1257      2.00000
     21     -19.9142      2.00000
     22     -19.7030      2.00000
     23     -19.4918      2.00000
     24     -19.2803      2.00000
     25     -19.0685      2.00000
     26     -18.8561      2.00000
     27     -18.6433      2.00000
     28     -18.4294      2.00000
     29     -18.2176      2.00000
     30     -17.9922      2.00000
     31     -17.7704      2.00000
     32     -17.6322      2.00000
     33     -15.9328      2.00000
     34     -15.8618      2.00000
     35     -15.3110      2.00000
     36     -15.1478      2.00000
     37     -14.8830      2.00000
     38     -14.6815      2.00000
     39     -14.4629      2.00000
     40     -14.2524      2.00000
     41     -14.0403      2.00000
     42     -13.8290      2.00000
     43     -13.6175      2.00000
     44     -13.4058      2.00000
     45     -13.1938      2.00000
     46     -12.9815      2.00000
     47     -12.7691      2.00000
     48     -12.5567      2.00000
     49     -12.3444      2.00000
     50     -12.1322      2.00000
     51     -11.9201      2.00000
     52     -11.7082      2.00000
     53     -11.4966      2.00000
     54     -11.2852      2.00000
     55     -11.0739      2.00000
     56     -10.8807      2.00000
     57     -10.8624      2.00000
     58     -10.6507      2.00000
     59     -10.6458      2.00000
     60     -10.4383      2.00000
     61     -10.4023      2.00000
     62     -10.2380      2.00000
     63     -10.2258      2.00000
     64     -10.1294      2.00000
     65     -10.0332      2.00000
     66     -10.0110      2.00000
     67     -10.0002      2.00000
     68      -9.8072      2.00000
     69      -9.7977      2.00000
     70      -9.7927      2.00000
     71      -9.7048      2.00000
     72      -9.5759      2.00000
     73      -9.5674      2.00000
     74      -9.5579      2.00000
     75      -9.4525      2.00000
     76      -9.3535      2.00000
     77      -9.3010      2.00000
     78      -9.2733      2.00000
     79      -9.2201      2.00000
     80      -9.1412      2.00000
     81      -9.0890      2.00000
     82      -9.0214      2.00000
     83      -9.0050      2.00000
     84      -8.9279      2.00000
     85      -8.8749      2.00000
     86      -8.7925      2.00000
     87      -8.7162      2.00000
     88      -8.6631      2.00000
     89      -8.5807      2.00000
     90      -8.5044      2.00000
     91      -8.4514      2.00000
     92      -8.3690      2.00000
     93      -8.2925      2.00000
     94      -8.2399      2.00000
     95      -8.1573      2.00000
     96      -8.0806      2.00000
     97      -8.0285      2.00000
     98      -7.9456      2.00000
     99      -7.8685      2.00000
    100      -7.8169      2.00000
    101      -7.7337      2.00000
    102      -7.6563      2.00000
    103      -7.6051      2.00000
    104      -7.5216      2.00000
    105      -7.4441      2.00000
    106      -7.3930      2.00000
    107      -7.3094      2.00000
    108      -7.2319      2.00000
    109      -7.1807      2.00000
    110      -7.0971      2.00000
    111      -7.0198      2.00000
    112      -6.9683      2.00000
    113      -6.8848      2.00000
    114      -6.8078      2.00000
    115      -6.7559      2.00000
    116      -6.6726      2.00000
    117      -6.5960      2.00000
    118      -6.5436      2.00000
    119      -6.4606      2.00000
    120      -6.3843      2.00000
    121      -6.3314      2.00000
    122      -6.2487      2.00000
    123      -6.1726      2.00000
    124      -6.1194      2.00000
    125      -6.0370      2.00000
    126      -5.9608      2.00000
    127      -5.9076      2.00000
    128      -5.8253      2.00000
    129      -5.7487      2.00000
    130      -5.6961      2.00000
    131      -5.6137      2.00000
    132      -5.5359      2.00000
    133      -5.4847      2.00000
    134      -5.4017      2.00000
    135      -5.3211      2.00000
    136      -5.2734      2.00000
    137      -5.1891      2.00000
    138      -5.0998      2.00000
    139      -5.0619      2.00000
    140      -4.9759      2.00000
    141      -4.8736      2.00000
    142      -4.8499      2.00000
    143      -4.7605      2.00000
    144      -4.6376      2.00000
    145      -4.6078      2.00000
    146      -4.5452      2.00000
    147      -4.4245      2.00000
    148      -4.3441      2.00000
    149      -4.3201      2.00000
    150      -4.2102      2.00000
    151      -4.0916      2.00000
    152      -3.9891      2.00000
    153      -3.9279      2.00000
    154      -3.7998      2.00000
    155      -3.7505      2.00000
    156      -3.5134      2.00000
    157      -3.4657      2.00000
    158      -3.2658      2.00000
    159      -3.1226      1.85108
    160      -3.1226      1.27711
    161      -3.1224      0.00000
    162      -2.4490      0.00000
    163      -2.1188      0.00000
    164      -1.8779      0.00000
    165      -1.7337      0.00000
    166      -1.6454      0.00000
    167      -1.4734      0.00000
    168      -1.3926      0.00000
    169      -1.2415      0.00000
    170      -1.1994      0.00000
    171      -1.1486      0.00000
    172      -1.0138      0.00000
    173      -0.9771      0.00000
    174      -0.9397      0.00000
    175      -0.7619      0.00000
    176      -0.7252      0.00000
    177      -0.5398      0.00000
    178      -0.5032      0.00000
    179      -0.3544      0.00000
    180      -0.3203      0.00000
    181      -0.2856      0.00000
    182      -0.1066      0.00000
    183      -0.0715      0.00000
    184       0.1057      0.00000
    185       0.1414      0.00000
    186       0.3174      0.00000
    187       0.3538      0.00000
    188       0.3991      0.00000
    189       0.5292      0.00000
    190       0.5661      0.00000
    191       0.6858      0.00000
    192       0.7411      0.00000
    193       0.7783      0.00000
    194       0.9533      0.00000
    195       0.9905      0.00000
    196       1.1574      0.00000
    197       1.1655      0.00000
    198       1.2026      0.00000
    199       1.3699      0.00000
    200       1.3777      0.00000
    201       1.4147      0.00000
    202       1.4853      0.00000
    203       1.5819      0.00000
    204       1.5900      0.00000
    205       1.6268      0.00000
    206       1.7112      0.00000
    207       1.8023      0.00000
    208       1.8386      0.00000
    209       1.9380      0.00000
    210       2.0144      0.00000
    211       2.1375      0.00000
    212       2.2424      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -24.1868      2.00000
      2     -24.0969      2.00000
      3     -23.7090      2.00000
      4     -23.5150      2.00000
      5     -23.2953      2.00000
      6     -23.0842      2.00000
      7     -22.8720      2.00000
      8     -22.6604      2.00000
      9     -22.4491      2.00000
     10     -22.2378      2.00000
     11     -22.0263      2.00000
     12     -21.8145      2.00000
     13     -21.6023      2.00000
     14     -21.3899      2.00000
     15     -21.1774      2.00000
     16     -20.9650      2.00000
     17     -20.7527      2.00000
     18     -20.5405      2.00000
     19     -20.3285      2.00000
     20     -20.1167      2.00000
     21     -19.9051      2.00000
     22     -19.6939      2.00000
     23     -19.4827      2.00000
     24     -19.2713      2.00000
     25     -19.0594      2.00000
     26     -18.8470      2.00000
     27     -18.6343      2.00000
     28     -18.4203      2.00000
     29     -18.2089      2.00000
     30     -17.9832      2.00000
     31     -17.7607      2.00000
     32     -17.6301      2.00000
     33     -15.9099      2.00000
     34     -15.8433      2.00000
     35     -15.2912      2.00000
     36     -15.1287      2.00000
     37     -14.8637      2.00000
     38     -14.6623      2.00000
     39     -14.4437      2.00000
     40     -14.2332      2.00000
     41     -14.0212      2.00000
     42     -13.8099      2.00000
     43     -13.5983      2.00000
     44     -13.3866      2.00000
     45     -13.1746      2.00000
     46     -12.9624      2.00000
     47     -12.7500      2.00000
     48     -12.5376      2.00000
     49     -12.3253      2.00000
     50     -12.1130      2.00000
     51     -11.9010      2.00000
     52     -11.6891      2.00000
     53     -11.4774      2.00000
     54     -11.2660      2.00000
     55     -11.0547      2.00000
     56     -10.8433      2.00000
     57     -10.8174      2.00000
     58     -10.6765      2.00000
     59     -10.6315      2.00000
     60     -10.5159      2.00000
     61     -10.4192      2.00000
     62     -10.2290      2.00000
     63     -10.2066      2.00000
     64     -10.1148      2.00000
     65     -10.0443      2.00000
     66     -10.0348      2.00000
     67      -9.9918      2.00000
     68      -9.9550      2.00000
     69      -9.7923      2.00000
     70      -9.7736      2.00000
     71      -9.7687      2.00000
     72      -9.5888      2.00000
     73      -9.5657      2.00000
     74      -9.5483      2.00000
     75      -9.5247      2.00000
     76      -9.3741      2.00000
     77      -9.3442      2.00000
     78      -9.2804      2.00000
     79      -9.2540      2.00000
     80      -9.1572      2.00000
     81      -9.1341      2.00000
     82      -9.0606      2.00000
     83      -9.0036      2.00000
     84      -8.9445      2.00000
     85      -8.9211      2.00000
     86      -8.8467      2.00000
     87      -8.7326      2.00000
     88      -8.7096      2.00000
     89      -8.6347      2.00000
     90      -8.5209      2.00000
     91      -8.4978      2.00000
     92      -8.4229      2.00000
     93      -8.3095      2.00000
     94      -8.2859      2.00000
     95      -8.2112      2.00000
     96      -8.0981      2.00000
     97      -8.0739      2.00000
     98      -7.9995      2.00000
     99      -7.8865      2.00000
    100      -7.8618      2.00000
    101      -7.7876      2.00000
    102      -7.6747      2.00000
    103      -7.6495      2.00000
    104      -7.5757      2.00000
    105      -7.4625      2.00000
    106      -7.4373      2.00000
    107      -7.3635      2.00000
    108      -7.2502      2.00000
    109      -7.2251      2.00000
    110      -7.1513      2.00000
    111      -7.0377      2.00000
    112      -7.0130      2.00000
    113      -6.9390      2.00000
    114      -6.8253      2.00000
    115      -6.8010      2.00000
    116      -6.7268      2.00000
    117      -6.6131      2.00000
    118      -6.5892      2.00000
    119      -6.5147      2.00000
    120      -6.4010      2.00000
    121      -6.3776      2.00000
    122      -6.3028      2.00000
    123      -6.1890      2.00000
    124      -6.1659      2.00000
    125      -6.0910      2.00000
    126      -5.9772      2.00000
    127      -5.9542      2.00000
    128      -5.8793      2.00000
    129      -5.7656      2.00000
    130      -5.7422      2.00000
    131      -5.6676      2.00000
    132      -5.5542      2.00000
    133      -5.5297      2.00000
    134      -5.4558      2.00000
    135      -5.3427      2.00000
    136      -5.3153      2.00000
    137      -5.2437      2.00000
    138      -5.1307      2.00000
    139      -5.0950      2.00000
    140      -5.0306      2.00000
    141      -4.9184      2.00000
    142      -4.8706      2.00000
    143      -4.8159      2.00000
    144      -4.7052      2.00000
    145      -4.6194      2.00000
    146      -4.5835      2.00000
    147      -4.4921      2.00000
    148      -4.3860      2.00000
    149      -4.3295      2.00000
    150      -4.2773      2.00000
    151      -4.1422      2.00000
    152      -4.0636      2.00000
    153      -3.9088      2.00000
    154      -3.8513      2.00000
    155      -3.8271      2.00000
    156      -3.5648      2.00000
    157      -3.5514      2.00000
    158      -3.2514      2.00000
    159      -3.1788      2.04903
    160      -3.1344      1.97005
    161      -2.9925     -0.03033
    162      -2.3901      0.00000
    163      -2.1986      0.00000
    164      -2.0422      0.00000
    165      -1.9777      0.00000
    166      -1.6673      0.00000
    167      -1.6166      0.00000
    168      -1.4510      0.00000
    169      -1.3545      0.00000
    170      -1.1795      0.00000
    171      -1.0904      0.00000
    172      -1.0018      0.00000
    173      -0.9670      0.00000
    174      -0.8395      0.00000
    175      -0.7461      0.00000
    176      -0.7042      0.00000
    177      -0.6066      0.00000
    178      -0.5982      0.00000
    179      -0.5303      0.00000
    180      -0.3790      0.00000
    181      -0.3180      0.00000
    182      -0.1606      0.00000
    183      -0.1064      0.00000
    184      -0.0001      0.00000
    185       0.0541      0.00000
    186       0.1054      0.00000
    187       0.2671      0.00000
    188       0.3173      0.00000
    189       0.4795      0.00000
    190       0.5294      0.00000
    191       0.6918      0.00000
    192       0.7316      0.00000
    193       0.7416      0.00000
    194       0.9039      0.00000
    195       0.9539      0.00000
    196       1.0300      0.00000
    197       1.1160      0.00000
    198       1.1662      0.00000
    199       1.3281      0.00000
    200       1.3785      0.00000
    201       1.5402      0.00000
    202       1.5480      0.00000
    203       1.5906      0.00000
    204       1.7472      0.00000
    205       1.7523      0.00000
    206       1.8025      0.00000
    207       1.8147      0.00000
    208       1.9357      0.00000
    209       1.9641      0.00000
    210       2.0143      0.00000
    211       2.0726      0.00000
    212       2.1758      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -24.1435      2.00000
      2     -24.1071      2.00000
      3     -23.6891      2.00000
      4     -23.5018      2.00000
      5     -23.2802      2.00000
      6     -23.0695      2.00000
      7     -22.8573      2.00000
      8     -22.6457      2.00000
      9     -22.4343      2.00000
     10     -22.2231      2.00000
     11     -22.0116      2.00000
     12     -21.7998      2.00000
     13     -21.5876      2.00000
     14     -21.3752      2.00000
     15     -21.1627      2.00000
     16     -20.9503      2.00000
     17     -20.7380      2.00000
     18     -20.5258      2.00000
     19     -20.3137      2.00000
     20     -20.1019      2.00000
     21     -19.8904      2.00000
     22     -19.6792      2.00000
     23     -19.4680      2.00000
     24     -19.2566      2.00000
     25     -19.0447      2.00000
     26     -18.8323      2.00000
     27     -18.6196      2.00000
     28     -18.4055      2.00000
     29     -18.1947      2.00000
     30     -17.9684      2.00000
     31     -17.7441      2.00000
     32     -17.6275      2.00000
     33     -15.8722      2.00000
     34     -15.8130      2.00000
     35     -15.2585      2.00000
     36     -15.0975      2.00000
     37     -14.8322      2.00000
     38     -14.6310      2.00000
     39     -14.4124      2.00000
     40     -14.2019      2.00000
     41     -13.9899      2.00000
     42     -13.7786      2.00000
     43     -13.5670      2.00000
     44     -13.3553      2.00000
     45     -13.1433      2.00000
     46     -12.9311      2.00000
     47     -12.7187      2.00000
     48     -12.5063      2.00000
     49     -12.2939      2.00000
     50     -12.0817      2.00000
     51     -11.8697      2.00000
     52     -11.6578      2.00000
     53     -11.4461      2.00000
     54     -11.2347      2.00000
     55     -11.0234      2.00000
     56     -10.8119      2.00000
     57     -10.8057      2.00000
     58     -10.7386      2.00000
     59     -10.6002      2.00000
     60     -10.5371      2.00000
     61     -10.3879      2.00000
     62     -10.3255      2.00000
     63     -10.2145      2.00000
     64     -10.1753      2.00000
     65     -10.1000      2.00000
     66     -10.0549      2.00000
     67     -10.0280      2.00000
     68      -9.9605      2.00000
     69      -9.8465      2.00000
     70      -9.8008      2.00000
     71      -9.7423      2.00000
     72      -9.7071      2.00000
     73      -9.5910      2.00000
     74      -9.5705      2.00000
     75      -9.5173      2.00000
     76      -9.4748      2.00000
     77      -9.3713      2.00000
     78      -9.3359      2.00000
     79      -9.2512      2.00000
     80      -9.2221      2.00000
     81      -9.1594      2.00000
     82      -9.1188      2.00000
     83      -9.0396      2.00000
     84      -8.9752      2.00000
     85      -8.9472      2.00000
     86      -8.9059      2.00000
     87      -8.8267      2.00000
     88      -8.7356      2.00000
     89      -8.6940      2.00000
     90      -8.6152      2.00000
     91      -8.5238      2.00000
     92      -8.4823      2.00000
     93      -8.4036      2.00000
     94      -8.3119      2.00000
     95      -8.2707      2.00000
     96      -8.1921      2.00000
     97      -8.0999      2.00000
     98      -8.0589      2.00000
     99      -7.9805      2.00000
    100      -7.8877      2.00000
    101      -7.8471      2.00000
    102      -7.7687      2.00000
    103      -7.6755      2.00000
    104      -7.6351      2.00000
    105      -7.5566      2.00000
    106      -7.4633      2.00000
    107      -7.4229      2.00000
    108      -7.3443      2.00000
    109      -7.2510      2.00000
    110      -7.2106      2.00000
    111      -7.1319      2.00000
    112      -7.0389      2.00000
    113      -6.9983      2.00000
    114      -6.9195      2.00000
    115      -6.8270      2.00000
    116      -6.7861      2.00000
    117      -6.7073      2.00000
    118      -6.6152      2.00000
    119      -6.5740      2.00000
    120      -6.4952      2.00000
    121      -6.4036      2.00000
    122      -6.3620      2.00000
    123      -6.2832      2.00000
    124      -6.1920      2.00000
    125      -6.1503      2.00000
    126      -6.0714      2.00000
    127      -5.9803      2.00000
    128      -5.9387      2.00000
    129      -5.8598      2.00000
    130      -5.7683      2.00000
    131      -5.7271      2.00000
    132      -5.6483      2.00000
    133      -5.5559      2.00000
    134      -5.5154      2.00000
    135      -5.4368      2.00000
    136      -5.3419      2.00000
    137      -5.3035      2.00000
    138      -5.2248      2.00000
    139      -5.1227      2.00000
    140      -5.0912      2.00000
    141      -5.0118      2.00000
    142      -4.8993      2.00000
    143      -4.8775      2.00000
    144      -4.7972      2.00000
    145      -4.6635      2.00000
    146      -4.6434      2.00000
    147      -4.5768      2.00000
    148      -4.4407      2.00000
    149      -4.3965      2.00000
    150      -4.3369      2.00000
    151      -4.2031      2.00000
    152      -4.1572      2.00000
    153      -3.9793      2.00000
    154      -3.9319      2.00000
    155      -3.8944      2.00000
    156      -3.6449      2.00000
    157      -3.5866      2.00000
    158      -3.2491      2.00000
    159      -3.2177      2.00000
    160      -3.2015      2.01284
    161      -3.0909      0.23724
    162      -2.5866      0.00000
    163      -2.2995      0.00000
    164      -2.2049      0.00000
    165      -1.9448      0.00000
    166      -1.8534      0.00000
    167      -1.7109      0.00000
    168      -1.5014      0.00000
    169      -1.4482      0.00000
    170      -1.2743      0.00000
    171      -1.2217      0.00000
    172      -1.1506      0.00000
    173      -1.0560      0.00000
    174      -0.9182      0.00000
    175      -0.8414      0.00000
    176      -0.6875      0.00000
    177      -0.6258      0.00000
    178      -0.4679      0.00000
    179      -0.4120      0.00000
    180      -0.2519      0.00000
    181      -0.2190      0.00000
    182      -0.1981      0.00000
    183      -0.0380      0.00000
    184       0.0142      0.00000
    185       0.0280      0.00000
    186       0.1744      0.00000
    187       0.2266      0.00000
    188       0.3865      0.00000
    189       0.4047      0.00000
    190       0.4389      0.00000
    191       0.5986      0.00000
    192       0.6511      0.00000
    193       0.7362      0.00000
    194       0.8108      0.00000
    195       0.8633      0.00000
    196       1.0229      0.00000
    197       1.0755      0.00000
    198       1.1474      0.00000
    199       1.2351      0.00000
    200       1.2875      0.00000
    201       1.3171      0.00000
    202       1.4473      0.00000
    203       1.4994      0.00000
    204       1.6593      0.00000
    205       1.7112      0.00000
    206       1.8573      0.00000
    207       1.8712      0.00000
    208       1.9228      0.00000
    209       1.9498      0.00000
    210       2.0829      0.00000
    211       2.1344      0.00000
    212       2.1883      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.1683      2.00000
      2     -24.1245      2.00000
      3     -23.7105      2.00000
      4     -23.5225      2.00000
      5     -23.3011      2.00000
      6     -23.0904      2.00000
      7     -22.8782      2.00000
      8     -22.6666      2.00000
      9     -22.4553      2.00000
     10     -22.2440      2.00000
     11     -22.0325      2.00000
     12     -21.8207      2.00000
     13     -21.6085      2.00000
     14     -21.3961      2.00000
     15     -21.1836      2.00000
     16     -20.9712      2.00000
     17     -20.7589      2.00000
     18     -20.5467      2.00000
     19     -20.3347      2.00000
     20     -20.1228      2.00000
     21     -19.9113      2.00000
     22     -19.7001      2.00000
     23     -19.4889      2.00000
     24     -19.2775      2.00000
     25     -19.0656      2.00000
     26     -18.8532      2.00000
     27     -18.6405      2.00000
     28     -18.4264      2.00000
     29     -18.2155      2.00000
     30     -17.9893      2.00000
     31     -17.7645      2.00000
     32     -17.6442      2.00000
     33     -15.9260      2.00000
     34     -15.8747      2.00000
     35     -15.3233      2.00000
     36     -15.1623      2.00000
     37     -14.8968      2.00000
     38     -14.6957      2.00000
     39     -14.4770      2.00000
     40     -14.2665      2.00000
     41     -14.0545      2.00000
     42     -13.8431      2.00000
     43     -13.6316      2.00000
     44     -13.4199      2.00000
     45     -13.2079      2.00000
     46     -12.9956      2.00000
     47     -12.7832      2.00000
     48     -12.5708      2.00000
     49     -12.3585      2.00000
     50     -12.1463      2.00000
     51     -11.9342      2.00000
     52     -11.7224      2.00000
     53     -11.5107      2.00000
     54     -11.2993      2.00000
     55     -11.0880      2.00000
     56     -10.9036      2.00000
     57     -10.8765      2.00000
     58     -10.7799      2.00000
     59     -10.6648      2.00000
     60     -10.4525      2.00000
     61     -10.3324      2.00000
     62     -10.2399      2.00000
     63     -10.2063      2.00000
     64     -10.1151      2.00000
     65     -10.0251      2.00000
     66     -10.0024      2.00000
     67      -9.9354      2.00000
     68      -9.8707      2.00000
     69      -9.8643      2.00000
     70      -9.8066      2.00000
     71      -9.6586      2.00000
     72      -9.5865      2.00000
     73      -9.5814      2.00000
     74      -9.5045      2.00000
     75      -9.4392      2.00000
     76      -9.3526      2.00000
     77      -9.3013      2.00000
     78      -9.2855      2.00000
     79      -9.2286      2.00000
     80      -9.1325      2.00000
     81      -9.0838      2.00000
     82      -9.0367      2.00000
     83      -9.0163      2.00000
     84      -8.9197      2.00000
     85      -8.8721      2.00000
     86      -8.8048      2.00000
     87      -8.7073      2.00000
     88      -8.6600      2.00000
     89      -8.5930      2.00000
     90      -8.4956      2.00000
     91      -8.4484      2.00000
     92      -8.3811      2.00000
     93      -8.2842      2.00000
     94      -8.2371      2.00000
     95      -8.1690      2.00000
     96      -8.0728      2.00000
     97      -8.0257      2.00000
     98      -7.9568      2.00000
     99      -7.8613      2.00000
    100      -7.8143      2.00000
    101      -7.7445      2.00000
    102      -7.6496      2.00000
    103      -7.6024      2.00000
    104      -7.5322      2.00000
    105      -7.4375      2.00000
    106      -7.3903      2.00000
    107      -7.3200      2.00000
    108      -7.2251      2.00000
    109      -7.1779      2.00000
    110      -7.1080      2.00000
    111      -7.0127      2.00000
    112      -6.9654      2.00000
    113      -6.8961      2.00000
    114      -6.8003      2.00000
    115      -6.7530      2.00000
    116      -6.6844      2.00000
    117      -6.5880      2.00000
    118      -6.5407      2.00000
    119      -6.4728      2.00000
    120      -6.3758      2.00000
    121      -6.3285      2.00000
    122      -6.2612      2.00000
    123      -6.1637      2.00000
    124      -6.1165      2.00000
    125      -6.0495      2.00000
    126      -5.9519      2.00000
    127      -5.9046      2.00000
    128      -5.8374      2.00000
    129      -5.7403      2.00000
    130      -5.6931      2.00000
    131      -5.6247      2.00000
    132      -5.5290      2.00000
    133      -5.4819      2.00000
    134      -5.4099      2.00000
    135      -5.3177      2.00000
    136      -5.2707      2.00000
    137      -5.1890      2.00000
    138      -5.1062      2.00000
    139      -5.0592      2.00000
    140      -4.9620      2.00000
    141      -4.8941      2.00000
    142      -4.8474      2.00000
    143      -4.6978      2.00000
    144      -4.6815      2.00000
    145      -4.6350      2.00000
    146      -4.4686      2.00000
    147      -4.4238      2.00000
    148      -4.4222      2.00000
    149      -4.2539      2.00000
    150      -4.2082      2.00000
    151      -4.0462      2.00000
    152      -4.0251      2.00000
    153      -3.9948      2.00000
    154      -3.8087      2.00000
    155      -3.7648      2.00000
    156      -3.5169      2.00000
    157      -3.4848      2.00000
    158      -3.3166      2.00000
    159      -3.2613      2.00627
    160      -3.1759      2.33265
    161      -3.1112      0.00000
    162      -2.4176      0.00000
    163      -2.0050      0.00000
    164      -1.8071      0.00000
    165      -1.7893      0.00000
    166      -1.7157      0.00000
    167      -1.6757      0.00000
    168      -1.4093      0.00000
    169      -1.2306      0.00000
    170      -1.1889      0.00000
    171      -1.0475      0.00000
    172      -0.9624      0.00000
    173      -0.7904      0.00000
    174      -0.7453      0.00000
    175      -0.7000      0.00000
    176      -0.5827      0.00000
    177      -0.5341      0.00000
    178      -0.4916      0.00000
    179      -0.3654      0.00000
    180      -0.3175      0.00000
    181      -0.2323      0.00000
    182      -0.1541      0.00000
    183      -0.1051      0.00000
    184       0.0578      0.00000
    185       0.0692      0.00000
    186       0.1072      0.00000
    187       0.2692      0.00000
    188       0.3190      0.00000
    189       0.4573      0.00000
    190       0.4808      0.00000
    191       0.5312      0.00000
    192       0.6927      0.00000
    193       0.7434      0.00000
    194       0.7635      0.00000
    195       0.9048      0.00000
    196       0.9464      0.00000
    197       0.9557      0.00000
    198       1.1170      0.00000
    199       1.1258      0.00000
    200       1.1679      0.00000
    201       1.2682      0.00000
    202       1.3294      0.00000
    203       1.3800      0.00000
    204       1.5417      0.00000
    205       1.5919      0.00000
    206       1.6447      0.00000
    207       1.7435      0.00000
    208       1.7540      0.00000
    209       1.8037      0.00000
    210       1.9296      0.00000
    211       1.9662      0.00000
    212       2.0153      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.1554      2.00000
      2     -24.1192      2.00000
      3     -23.7011      2.00000
      4     -23.5137      2.00000
      5     -23.2921      2.00000
      6     -23.0815      2.00000
      7     -22.8692      2.00000
      8     -22.6577      2.00000
      9     -22.4463      2.00000
     10     -22.2350      2.00000
     11     -22.0235      2.00000
     12     -21.8117      2.00000
     13     -21.5996      2.00000
     14     -21.3871      2.00000
     15     -21.1746      2.00000
     16     -20.9622      2.00000
     17     -20.7500      2.00000
     18     -20.5378      2.00000
     19     -20.3257      2.00000
     20     -20.1139      2.00000
     21     -19.9024      2.00000
     22     -19.6911      2.00000
     23     -19.4800      2.00000
     24     -19.2685      2.00000
     25     -19.0567      2.00000
     26     -18.8443      2.00000
     27     -18.6315      2.00000
     28     -18.4174      2.00000
     29     -18.2066      2.00000
     30     -17.9804      2.00000
     31     -17.7556      2.00000
     32     -17.6377      2.00000
     33     -15.9023      2.00000
     34     -15.8459      2.00000
     35     -15.2928      2.00000
     36     -15.1318      2.00000
     37     -14.8663      2.00000
     38     -14.6653      2.00000
     39     -14.4466      2.00000
     40     -14.2361      2.00000
     41     -14.0240      2.00000
     42     -13.8127      2.00000
     43     -13.6012      2.00000
     44     -13.3895      2.00000
     45     -13.1775      2.00000
     46     -12.9652      2.00000
     47     -12.7528      2.00000
     48     -12.5404      2.00000
     49     -12.3281      2.00000
     50     -12.1159      2.00000
     51     -11.9038      2.00000
     52     -11.6919      2.00000
     53     -11.4803      2.00000
     54     -11.2689      2.00000
     55     -11.0576      2.00000
     56     -10.8555      2.00000
     57     -10.8461      2.00000
     58     -10.7731      2.00000
     59     -10.6344      2.00000
     60     -10.4311      2.00000
     61     -10.4220      2.00000
     62     -10.2884      2.00000
     63     -10.2095      2.00000
     64     -10.2050      2.00000
     65     -10.0899      2.00000
     66     -10.0114      2.00000
     67      -9.9947      2.00000
     68      -9.9485      2.00000
     69      -9.8262      2.00000
     70      -9.7763      2.00000
     71      -9.7510      2.00000
     72      -9.6464      2.00000
     73      -9.6020      2.00000
     74      -9.5512      2.00000
     75      -9.4830      2.00000
     76      -9.4109      2.00000
     77      -9.3747      2.00000
     78      -9.2556      2.00000
     79      -9.2526      2.00000
     80      -9.1945      2.00000
     81      -9.1575      2.00000
     82      -9.0358      2.00000
     83      -9.0079      2.00000
     84      -8.9810      2.00000
     85      -8.9449      2.00000
     86      -8.8232      2.00000
     87      -8.7691      2.00000
     88      -8.7327      2.00000
     89      -8.6113      2.00000
     90      -8.5573      2.00000
     91      -8.5210      2.00000
     92      -8.3995      2.00000
     93      -8.3457      2.00000
     94      -8.3094      2.00000
     95      -8.1877      2.00000
     96      -8.1339      2.00000
     97      -8.0978      2.00000
     98      -7.9759      2.00000
     99      -7.9220      2.00000
    100      -7.8861      2.00000
    101      -7.7640      2.00000
    102      -7.7099      2.00000
    103      -7.6742      2.00000
    104      -7.5520      2.00000
    105      -7.4977      2.00000
    106      -7.4621      2.00000
    107      -7.3398      2.00000
    108      -7.2854      2.00000
    109      -7.2498      2.00000
    110      -7.1276      2.00000
    111      -7.0732      2.00000
    112      -7.0375      2.00000
    113      -6.9154      2.00000
    114      -6.8610      2.00000
    115      -6.8252      2.00000
    116      -6.7033      2.00000
    117      -6.6490      2.00000
    118      -6.6131      2.00000
    119      -6.4913      2.00000
    120      -6.4371      2.00000
    121      -6.4010      2.00000
    122      -6.2795      2.00000
    123      -6.2254      2.00000
    124      -6.1891      2.00000
    125      -6.0677      2.00000
    126      -6.0137      2.00000
    127      -5.9773      2.00000
    128      -5.8559      2.00000
    129      -5.8020      2.00000
    130      -5.7656      2.00000
    131      -5.6439      2.00000
    132      -5.5901      2.00000
    133      -5.5538      2.00000
    134      -5.4315      2.00000
    135      -5.3775      2.00000
    136      -5.3416      2.00000
    137      -5.2174      2.00000
    138      -5.1626      2.00000
    139      -5.1268      2.00000
    140      -5.0019      2.00000
    141      -4.9464      2.00000
    142      -4.9085      2.00000
    143      -4.7823      2.00000
    144      -4.7260      2.00000
    145      -4.6613      2.00000
    146      -4.5628      2.00000
    147      -4.5098      2.00000
    148      -4.3986      2.00000
    149      -4.3361      2.00000
    150      -4.2911      2.00000
    151      -4.1145      2.00000
    152      -4.0708      2.00000
    153      -4.0007      2.00000
    154      -3.8313      2.00000
    155      -3.8261      2.00000
    156      -3.5704      2.00000
    157      -3.5092      2.00000
    158      -3.2581      2.00000
    159      -3.1708      2.00102
    160      -3.1220      1.58984
    161      -3.1006      0.00000
    162      -2.3992      0.00000
    163      -2.1868      0.00000
    164      -2.0783      0.00000
    165      -1.7932      0.00000
    166      -1.7335      0.00000
    167      -1.5259      0.00000
    168      -1.4373      0.00000
    169      -1.3849      0.00000
    170      -1.2598      0.00000
    171      -1.1314      0.00000
    172      -1.0441      0.00000
    173      -0.8993      0.00000
    174      -0.7958      0.00000
    175      -0.6799      0.00000
    176      -0.5807      0.00000
    177      -0.4640      0.00000
    178      -0.4126      0.00000
    179      -0.3517      0.00000
    180      -0.2493      0.00000
    181      -0.2394      0.00000
    182      -0.1353      0.00000
    183      -0.0351      0.00000
    184       0.0756      0.00000
    185       0.0835      0.00000
    186       0.1773      0.00000
    187       0.2882      0.00000
    188       0.3455      0.00000
    189       0.3899      0.00000
    190       0.5005      0.00000
    191       0.6021      0.00000
    192       0.7126      0.00000
    193       0.8051      0.00000
    194       0.8144      0.00000
    195       0.9247      0.00000
    196       1.0266      0.00000
    197       1.0946      0.00000
    198       1.1369      0.00000
    199       1.2388      0.00000
    200       1.3193      0.00000
    201       1.3491      0.00000
    202       1.4509      0.00000
    203       1.5436      0.00000
    204       1.5613      0.00000
    205       1.6305      0.00000
    206       1.6628      0.00000
    207       1.7733      0.00000
    208       1.8745      0.00000
    209       1.9853      0.00000
    210       2.0102      0.00000
    211       2.0861      0.00000
    212       2.1096      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.1314      2.00000
      2     -24.1134      2.00000
      3     -23.6857      2.00000
      4     -23.4994      2.00000
      5     -23.2775      2.00000
      6     -23.0669      2.00000
      7     -22.8547      2.00000
      8     -22.6431      2.00000
      9     -22.4317      2.00000
     10     -22.2205      2.00000
     11     -22.0090      2.00000
     12     -21.7972      2.00000
     13     -21.5850      2.00000
     14     -21.3726      2.00000
     15     -21.1601      2.00000
     16     -20.9477      2.00000
     17     -20.7354      2.00000
     18     -20.5232      2.00000
     19     -20.3111      2.00000
     20     -20.0993      2.00000
     21     -19.8878      2.00000
     22     -19.6766      2.00000
     23     -19.4654      2.00000
     24     -19.2540      2.00000
     25     -19.0421      2.00000
     26     -18.8297      2.00000
     27     -18.6170      2.00000
     28     -18.4029      2.00000
     29     -18.1921      2.00000
     30     -17.9658      2.00000
     31     -17.7411      2.00000
     32     -17.6273      2.00000
     33     -15.8633      2.00000
     34     -15.7981      2.00000
     35     -15.2417      2.00000
     36     -15.0809      2.00000
     37     -14.8153      2.00000
     38     -14.6143      2.00000
     39     -14.3957      2.00000
     40     -14.1852      2.00000
     41     -13.9732      2.00000
     42     -13.7618      2.00000
     43     -13.5503      2.00000
     44     -13.3386      2.00000
     45     -13.1266      2.00000
     46     -12.9143      2.00000
     47     -12.7019      2.00000
     48     -12.4895      2.00000
     49     -12.2772      2.00000
     50     -12.0650      2.00000
     51     -11.8529      2.00000
     52     -11.6410      2.00000
     53     -11.4294      2.00000
     54     -11.2180      2.00000
     55     -11.0067      2.00000
     56     -10.7978      2.00000
     57     -10.7952      2.00000
     58     -10.7525      2.00000
     59     -10.6667      2.00000
     60     -10.5835      2.00000
     61     -10.5261      2.00000
     62     -10.3712      2.00000
     63     -10.2536      2.00000
     64     -10.2096      2.00000
     65     -10.1586      2.00000
     66     -10.0944      2.00000
     67     -10.0123      2.00000
     68      -9.9450      2.00000
     69      -9.9438      2.00000
     70      -9.8470      2.00000
     71      -9.7491      2.00000
     72      -9.7256      2.00000
     73      -9.6860      2.00000
     74      -9.5750      2.00000
     75      -9.5337      2.00000
     76      -9.5007      2.00000
     77      -9.4318      2.00000
     78      -9.3415      2.00000
     79      -9.3054      2.00000
     80      -9.2052      2.00000
     81      -9.2038      2.00000
     82      -9.1247      2.00000
     83      -9.0895      2.00000
     84      -8.9875      2.00000
     85      -8.9597      2.00000
     86      -8.9119      2.00000
     87      -8.8763      2.00000
     88      -8.7746      2.00000
     89      -8.7001      2.00000
     90      -8.6644      2.00000
     91      -8.5627      2.00000
     92      -8.4883      2.00000
     93      -8.4526      2.00000
     94      -8.3509      2.00000
     95      -8.2765      2.00000
     96      -8.2408      2.00000
     97      -8.1390      2.00000
     98      -8.0646      2.00000
     99      -8.0289      2.00000
    100      -7.9271      2.00000
    101      -7.8526      2.00000
    102      -7.8170      2.00000
    103      -7.7151      2.00000
    104      -7.6404      2.00000
    105      -7.6049      2.00000
    106      -7.5030      2.00000
    107      -7.4282      2.00000
    108      -7.3928      2.00000
    109      -7.2909      2.00000
    110      -7.2160      2.00000
    111      -7.1806      2.00000
    112      -7.0787      2.00000
    113      -7.0038      2.00000
    114      -6.9684      2.00000
    115      -6.8665      2.00000
    116      -6.7917      2.00000
    117      -6.7563      2.00000
    118      -6.6545      2.00000
    119      -6.5798      2.00000
    120      -6.5444      2.00000
    121      -6.4426      2.00000
    122      -6.3680      2.00000
    123      -6.3326      2.00000
    124      -6.2309      2.00000
    125      -6.1564      2.00000
    126      -6.1208      2.00000
    127      -6.0192      2.00000
    128      -5.9448      2.00000
    129      -5.9090      2.00000
    130      -5.8074      2.00000
    131      -5.7330      2.00000
    132      -5.6971      2.00000
    133      -5.5956      2.00000
    134      -5.5210      2.00000
    135      -5.4848      2.00000
    136      -5.3835      2.00000
    137      -5.3083      2.00000
    138      -5.2714      2.00000
    139      -5.1710      2.00000
    140      -5.0938      2.00000
    141      -5.0535      2.00000
    142      -4.9568      2.00000
    143      -4.8767      2.00000
    144      -4.8313      2.00000
    145      -4.7380      2.00000
    146      -4.6551      2.00000
    147      -4.5778      2.00000
    148      -4.5046      2.00000
    149      -4.4144      2.00000
    150      -4.3179      2.00000
    151      -4.2511      2.00000
    152      -4.1746      2.00000
    153      -3.9840      2.00000
    154      -3.9555      2.00000
    155      -3.7739      2.00000
    156      -3.6406      2.00000
    157      -3.5738      2.00000
    158      -3.2236      2.00000
    159      -3.1836      2.00000
    160      -3.1625      2.08622
    161      -2.8561      0.00000
    162      -2.6949      0.00000
    163      -2.3330      0.00000
    164      -2.2623      0.00000
    165      -1.9602      0.00000
    166      -1.8296      0.00000
    167      -1.6473      0.00000
    168      -1.5765      0.00000
    169      -1.3554      0.00000
    170      -1.2968      0.00000
    171      -1.1241      0.00000
    172      -1.0167      0.00000
    173      -0.8897      0.00000
    174      -0.7781      0.00000
    175      -0.7139      0.00000
    176      -0.6473      0.00000
    177      -0.5449      0.00000
    178      -0.4919      0.00000
    179      -0.4270      0.00000
    180      -0.3254      0.00000
    181      -0.2084      0.00000
    182      -0.1097      0.00000
    183       0.0075      0.00000
    184       0.1040      0.00000
    185       0.2206      0.00000
    186       0.3169      0.00000
    187       0.4333      0.00000
    188       0.5294      0.00000
    189       0.5769      0.00000
    190       0.6456      0.00000
    191       0.7416      0.00000
    192       0.8576      0.00000
    193       0.9538      0.00000
    194       1.0273      0.00000
    195       1.0696      0.00000
    196       1.1659      0.00000
    197       1.2817      0.00000
    198       1.2882      0.00000
    199       1.3778      0.00000
    200       1.4099      0.00000
    201       1.4937      0.00000
    202       1.5897      0.00000
    203       1.7057      0.00000
    204       1.8013      0.00000
    205       1.9175      0.00000
    206       1.9215      0.00000
    207       1.9763      0.00000
    208       2.0128      0.00000
    209       2.1292      0.00000
    210       2.2244      0.00000
    211       2.2551      0.00000
    212       2.2898      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  13.866  -0.000  -0.003   0.000   0.000   0.014   0.000
 13.866  18.445  -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  -4.507  -0.000   0.000   8.815
  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 -19.473  -0.000
  0.000  -0.000  -0.000   0.000   8.815   0.000  -0.000 -19.388
 total augmentation occupancy for first ion, spin component:           1
  8.655  -3.898   0.000  -1.185   0.000   0.000  -0.220   0.000
 -3.898   1.868   0.000   0.722   0.000   0.000   0.133   0.000
  0.000   0.000   1.218   0.000   0.000   0.074   0.000   0.000
 -1.185   0.722   0.000   2.303   0.000   0.000   0.247   0.000
  0.000   0.000   0.000   0.000   1.235   0.000   0.000   0.073
  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   0.073   0.000   0.000   0.005


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


    CHARGE:  cpu time      3.5105: real time      3.5360
    FORLOC:  cpu time      0.3723: real time      0.3739
    FORNL :  cpu time     29.8799: real time     30.1171
    STRESS:  cpu time    135.0702: real time    136.2169
    FORCOR:  cpu time      0.9287: real time      0.9337
    FORHAR:  cpu time      0.5388: real time      0.5418
    MIXING:  cpu time      0.0434: real time      0.0436
    OFIELD:  cpu time      0.0003: real time      0.0006

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

         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      1.1443: real time      1.1501

  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
  Hartree573426.08809573585.43985************     0.00000    -0.00000    -0.00000
  E(xc)   -1253.07417 -1252.37184 -1205.84956    -0.00000    -0.00000     0.00000
  Local  ************************************     0.00000    -0.00000    -0.00000
  n-local  -445.35168  -445.08801  -616.91943    -0.62743    -0.00000     0.00000
  augment    18.70373    18.72891    17.03448     0.00000     0.00000     0.00000
  Kinetic  5602.56786  5600.14074  4627.57032     5.44565     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       1.53301     2.13159     4.44565     0.00000     0.00000     0.00000
  in kB       1.20190     1.67119     3.48543     0.00000     0.00000     0.00000
  external pressure =        2.12 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
 -----------------------------------------------------------------------------------------------
   0.590E-15 0.210E-12 -.225E+04   -.136E-16 0.455E-15 0.226E+04   0.152E-25 -.358E-25 -.315E+01   -.185E-13 -.659E-13 0.699E-01
   0.406E-13 0.196E-12 -.189E+04   -.699E-15 -.185E-14 0.190E+04   0.825E-27 -.193E-27 -.644E+01   -.172E-13 0.306E-14 0.120E+01
   0.167E-14 -.246E-13 -.175E+04   0.126E-14 -.132E-14 0.176E+04   0.285E-26 -.992E-27 -.652E+01   -.197E-13 0.647E-13 0.120E+01
   -.970E-15 -.184E-13 0.732E+03   -.431E-15 -.203E-14 -.726E+03   0.291E-25 0.955E-26 -.652E+01   0.396E-15 0.308E-13 0.121E+01
   -.160E-14 -.336E-12 -.924E+03   -.177E-14 -.184E-14 0.930E+03   0.282E-26 -.870E-26 -.652E+01   -.354E-13 -.577E-14 0.120E+01
   0.105E-14 0.776E-13 0.456E+03   -.633E-15 -.194E-14 -.450E+03   -.825E-26 -.780E-26 -.652E+01   -.731E-14 0.209E-13 0.120E+01
   0.425E-13 0.133E-12 0.318E+03   0.561E-15 -.939E-15 -.312E+03   -.200E-26 0.173E-26 -.652E+01   0.122E-13 0.958E-13 0.120E+01
   -.185E-14 -.123E-12 0.180E+03   0.657E-15 -.116E-14 -.174E+03   0.262E-26 0.176E-26 -.652E+01   0.249E-14 -.971E-13 0.120E+01
   0.414E-13 -.455E-12 0.417E+02   0.184E-15 -.887E-15 -.363E+02   0.139E-27 -.212E-26 -.652E+01   -.613E-13 -.415E-13 0.120E+01
   0.568E-13 -.526E-13 0.870E+03   0.752E-15 -.703E-15 -.864E+03   0.527E-26 0.162E-27 -.652E+01   -.766E-13 -.613E-13 0.120E+01
   0.440E-13 -.489E-13 -.161E+04   0.809E-15 -.123E-14 0.162E+04   -.225E-27 -.320E-26 -.651E+01   0.116E-13 0.640E-14 0.120E+01
   0.496E-14 0.904E-13 -.963E+02   0.607E-17 -.857E-15 0.102E+03   -.740E-28 0.325E-27 -.652E+01   -.412E-13 0.101E-12 0.120E+01
   0.414E-13 0.169E-12 -.234E+03   0.466E-16 -.896E-15 0.240E+03   -.474E-27 -.466E-27 -.652E+01   0.463E-13 -.790E-13 0.120E+01
   -.288E-14 0.388E-13 -.120E+04   -.339E-14 -.148E-14 0.121E+04   0.532E-26 0.323E-25 -.652E+01   0.550E-14 -.353E-13 0.120E+01
   0.342E-13 -.110E-14 -.134E+04   0.181E-15 -.453E-15 0.134E+04   0.625E-26 0.204E-26 -.652E+01   -.618E-13 0.327E-15 0.120E+01
   0.502E-14 -.566E-13 -.372E+03   -.136E-15 -.871E-15 0.378E+03   0.131E-27 0.247E-28 -.652E+01   0.183E-14 0.884E-13 0.120E+01
   0.440E-13 -.499E-12 -.510E+03   -.658E-15 -.596E-15 0.516E+03   -.603E-27 -.936E-26 -.652E+01   -.163E-13 -.208E-13 0.120E+01
   0.273E-14 -.144E-12 -.648E+03   -.561E-15 -.839E-15 0.654E+03   0.144E-26 -.172E-27 -.652E+01   0.444E-14 0.714E-13 0.120E+01
   0.442E-13 -.251E-13 -.786E+03   0.327E-15 0.179E-15 0.792E+03   0.873E-27 -.275E-26 -.652E+01   0.720E-13 -.619E-13 0.120E+01
   -.123E-13 -.230E-12 -.148E+04   0.101E-14 -.133E-15 0.148E+04   0.329E-27 -.317E-25 -.652E+01   -.244E-13 0.518E-13 0.120E+01
   -.169E-14 0.131E-12 0.101E+04   -.956E-15 -.926E-15 -.100E+04   -.789E-27 0.227E-26 -.652E+01   0.550E-13 0.503E-13 0.120E+01
   0.428E-13 -.384E-12 0.594E+03   0.470E-15 0.236E-15 -.588E+03   -.314E-25 -.566E-26 -.652E+01   0.380E-16 -.855E-13 0.121E+01
   0.104E-14 -.228E-12 0.156E+04   -.137E-14 -.176E-14 -.155E+04   0.127E-26 -.389E-26 -.653E+01   -.316E-13 -.345E-13 0.119E+01
   0.596E-13 -.107E-12 0.196E+04   0.152E-15 -.177E-14 -.195E+04   0.235E-26 0.232E-26 -.602E+01   -.234E-13 0.756E-13 0.516E+00
   0.415E-13 -.203E-12 -.217E+04   -.366E-14 -.200E-14 0.218E+04   -.900E-26 0.398E-27 -.468E+01   -.181E-13 0.157E-13 0.938E+00
   0.497E-13 0.490E-12 0.115E+04   -.481E-15 -.556E-15 -.114E+04   -.935E-27 -.731E-27 -.652E+01   0.158E-13 -.312E-13 0.120E+01
   0.401E-16 0.160E-12 0.128E+04   -.139E-14 -.438E-15 -.128E+04   0.606E-27 0.434E-26 -.652E+01   -.653E-14 0.468E-13 0.120E+01
   0.404E-13 0.136E-12 -.106E+04   0.611E-16 -.635E-16 0.107E+04   -.196E-26 0.178E-25 -.652E+01   -.447E-14 0.598E-13 0.120E+01
   0.416E-13 0.112E-12 0.170E+04   -.916E-15 -.604E-15 -.169E+04   0.304E-26 -.434E-26 -.650E+01   -.294E-13 -.404E-13 0.117E+01
   0.343E-13 -.295E-12 0.142E+04   -.364E-15 0.254E-15 -.142E+04   0.974E-27 0.828E-26 -.651E+01   -.185E-13 0.979E-13 0.120E+01
   -.456E-16 -.251E-12 -.203E+04   -.425E-15 0.922E-16 0.203E+04   0.585E-26 -.455E-26 -.649E+01   0.220E-13 -.415E-13 0.118E+01
   0.206E-14 0.168E-12 0.184E+04   -.569E-16 0.139E-15 -.183E+04   0.264E-26 -.333E-27 -.635E+01   -.323E-13 0.246E-13 0.108E+01
   0.616E-14 -.120E-13 0.408E+03   0.209E-14 0.146E-15 -.402E+03   0.105E-27 0.503E-27 -.602E+01   -.151E-14 0.226E-14 0.298E+00
   0.105E-14 -.553E-13 0.442E+03   0.239E-14 0.192E-15 -.437E+03   0.177E-28 0.254E-30 -.601E+01   -.100E-13 0.861E-14 0.311E+00
   0.186E-15 0.896E-14 -.411E+02   0.115E-14 0.318E-15 0.467E+02   0.645E-28 -.671E-28 -.602E+01   -.932E-14 0.158E-13 0.300E+00
   0.275E-14 0.100E-12 -.756E+02   0.124E-14 0.364E-15 0.812E+02   0.199E-28 -.608E-28 -.602E+01   0.854E-14 -.172E-13 0.300E+00
   0.106E-13 -.299E-13 -.567E+03   0.327E-15 0.521E-16 0.573E+03   0.537E-30 -.334E-27 -.593E+01   -.205E-14 0.187E-14 0.141E+00
   0.106E-13 0.418E-13 0.475E+03   0.282E-14 0.166E-15 -.469E+03   -.220E-29 -.178E-28 -.604E+01   -.285E-14 0.985E-14 0.263E+00
   0.120E-14 0.373E-13 -.110E+03   0.122E-14 0.362E-15 0.116E+03   -.428E-28 0.232E-27 -.602E+01   0.812E-14 0.885E-14 0.300E+00
   0.636E-14 -.478E-13 -.145E+03   0.119E-14 0.403E-15 0.150E+03   -.623E-28 -.355E-28 -.602E+01   -.196E-14 -.191E-13 0.300E+00
   0.352E-14 0.866E-13 -.352E+03   -.247E-15 0.467E-15 0.357E+03   -.199E-28 0.611E-28 -.602E+01   -.801E-14 -.704E-14 0.301E+00
   0.980E-15 -.179E-13 -.317E+03   -.256E-15 0.779E-15 0.323E+03   0.390E-28 -.570E-28 -.602E+01   0.446E-14 -.241E-14 0.301E+00
   -.702E-15 0.239E-13 -.567E+03   -.359E-15 -.482E-16 0.573E+03   -.673E-28 0.222E-26 -.587E+01   -.129E-14 -.183E-13 -.203E+00
   0.743E-15 -.359E-13 -.524E+03   0.805E-15 0.309E-16 0.529E+03   0.362E-27 -.160E-28 -.602E+01   0.591E-14 -.350E-14 0.291E+00
   0.472E-14 -.881E-13 -.656E+01   0.117E-14 0.389E-15 0.122E+02   0.610E-29 0.741E-28 -.602E+01   -.913E-14 -.182E-13 0.300E+00
   0.746E-14 -.239E-13 -.490E+03   0.124E-16 0.491E-15 0.495E+03   0.905E-28 0.181E-30 -.602E+01   -.387E-14 0.800E-14 0.299E+00
   0.973E-14 0.739E-13 0.269E+03   0.259E-14 0.674E-16 -.264E+03   0.104E-27 -.563E-28 -.602E+01   -.110E-14 -.130E-13 0.300E+00
   0.269E-15 0.239E-13 -.455E+03   -.137E-15 0.511E-15 0.461E+03   -.121E-28 0.250E-28 -.602E+01   0.817E-15 0.118E-13 0.300E+00
   0.928E-15 -.101E-13 0.304E+03   0.137E-14 0.464E-15 -.298E+03   -.105E-27 0.126E-27 -.602E+01   -.246E-14 0.139E-13 0.299E+00
   0.374E-15 0.388E-13 0.235E+03   0.118E-14 0.380E-15 -.229E+03   0.954E-28 0.137E-28 -.602E+01   0.142E-13 0.416E-14 0.301E+00
   0.685E-14 -.366E-13 0.200E+03   0.117E-14 0.391E-15 -.195E+03   -.158E-26 -.680E-29 -.602E+01   -.139E-13 -.150E-13 0.301E+00
   -.173E-15 -.388E-13 -.248E+03   0.112E-14 0.229E-15 0.254E+03   -.103E-28 0.574E-27 -.602E+01   -.215E-14 -.841E-14 0.301E+00
   0.981E-15 0.896E-14 -.179E+03   0.110E-14 0.395E-15 0.185E+03   -.439E-28 0.228E-28 -.602E+01   -.719E-14 0.895E-14 0.300E+00
   0.760E-15 0.448E-13 0.166E+03   0.117E-14 0.388E-15 -.160E+03   0.209E-26 0.110E-27 -.602E+01   0.456E-16 0.125E-13 0.301E+00
   0.632E-14 0.702E-13 0.131E+03   0.116E-14 0.387E-15 -.126E+03   -.132E-26 0.938E-27 -.602E+01   0.363E-14 -.151E-13 0.301E+00
   0.391E-14 0.187E-13 0.339E+03   0.202E-14 0.787E-16 -.333E+03   0.762E-28 -.530E-28 -.602E+01   -.559E-14 0.133E-13 0.299E+00
   0.593E-14 -.568E-13 -.283E+03   0.313E-14 -.127E-15 0.288E+03   -.310E-28 -.504E-28 -.602E+01   -.459E-14 0.119E-13 0.301E+00
   0.391E-15 0.747E-14 0.373E+03   0.207E-14 0.206E-15 -.367E+03   0.225E-27 0.332E-29 -.602E+01   -.680E-14 -.888E-14 0.299E+00
   -.733E-15 0.314E-13 0.970E+02   0.112E-14 0.406E-15 -.913E+02   -.636E-27 -.559E-27 -.602E+01   -.244E-14 -.875E-14 0.301E+00
   0.329E-14 0.538E-13 0.625E+02   0.109E-14 0.411E-15 -.568E+02   -.373E-28 0.265E-27 -.602E+01   0.316E-14 0.218E-13 0.300E+00
   0.460E-14 0.359E-13 -.421E+03   -.348E-16 0.522E-15 0.426E+03   -.881E-29 0.154E-27 -.602E+01   0.215E-14 -.163E-14 0.300E+00
   -.657E-15 -.418E-13 -.386E+03   0.930E-16 0.606E-15 0.392E+03   -.837E-29 0.647E-27 -.602E+01   -.104E-13 0.485E-14 0.300E+00
   0.120E-14 0.194E-13 0.279E+02   0.118E-14 0.457E-15 -.223E+02   -.954E-28 0.554E-28 -.602E+01   -.219E-14 -.519E-14 0.300E+00
   0.723E-14 0.269E-13 -.214E+03   0.149E-14 0.490E-15 0.219E+03   -.770E-30 0.560E-28 -.602E+01   0.156E-13 -.101E-13 0.301E+00
   -.189E-14 0.306E-13 -.179E+04   -.119E-13 -.608E-15 0.175E+04   -.123E-27 0.661E-26 0.377E+02   -.130E-12 0.283E-13 0.150E+01
   0.772E-13 0.863E-13 -.127E+04   -.103E-13 -.427E-15 0.123E+04   0.803E-28 0.721E-27 0.377E+02   -.129E-12 0.438E-13 0.151E+01
   0.514E-13 0.129E-12 -.162E+04   -.233E-14 -.115E-15 0.158E+04   -.113E-26 -.324E-26 0.377E+02   -.219E-13 -.129E-13 0.150E+01
   -.202E-14 0.210E-12 -.213E+04   -.106E-13 -.208E-16 0.209E+04   0.531E-27 -.481E-26 0.376E+02   -.160E-14 -.780E-13 0.149E+01
   0.539E-13 -.263E-12 -.196E+04   0.751E-14 -.301E-15 0.192E+04   0.119E-26 0.166E-26 0.377E+02   -.590E-13 -.725E-13 0.150E+01
   -.635E-15 -.233E-12 -.144E+04   0.103E-13 -.401E-15 0.140E+04   -.667E-27 0.220E-25 0.377E+02   0.879E-14 0.984E-13 0.150E+01
   0.730E-13 0.332E-12 -.926E+03   -.122E-13 0.225E-15 0.887E+03   -.124E-26 0.112E-26 0.377E+02   0.133E-13 0.434E-13 0.151E+01
   0.667E-13 -.120E-12 0.454E+03   -.130E-13 -.481E-15 -.493E+03   0.118E-26 0.473E-27 0.377E+02   -.759E-13 0.416E-13 0.150E+01
   0.768E-13 -.442E-12 -.581E+03   -.135E-13 0.386E-15 0.542E+03   0.150E-27 -.433E-26 0.377E+02   0.164E-13 -.127E-12 0.150E+01
   -.664E-14 -.145E-12 0.271E+04   -.120E-13 0.175E-15 -.275E+04   0.142E-26 0.110E-26 0.391E+02   0.126E-13 -.228E-13 0.305E+00
   0.850E-13 -.480E-13 0.279E+04   0.326E-14 -.250E-15 -.284E+04   0.279E-26 -.308E-27 0.426E+02   -.222E-14 0.112E-12 -.223E+01
   -.746E-15 0.144E-12 0.235E+04   -.123E-13 0.208E-15 -.239E+04   0.517E-26 0.238E-26 0.376E+02   -.764E-13 -.402E-13 0.149E+01
   0.636E-13 0.119E-12 0.252E+04   0.768E-14 -.428E-15 -.256E+04   -.454E-28 -.173E-26 0.378E+02   -.450E-13 -.954E-13 0.136E+01
   0.154E-14 0.191E-12 0.201E+04   -.121E-13 0.234E-15 -.205E+04   0.541E-28 0.133E-25 0.377E+02   -.768E-13 0.380E-14 0.149E+01
   0.677E-13 -.844E-13 0.218E+04   0.778E-14 -.450E-15 -.222E+04   0.916E-28 -.193E-25 0.377E+02   -.216E-13 0.978E-13 0.149E+01
   -.555E-16 0.130E-12 0.166E+04   -.122E-13 0.228E-15 -.170E+04   -.180E-26 -.267E-25 0.377E+02   0.345E-14 0.128E-12 0.150E+01
   0.702E-13 -.216E-12 0.183E+04   0.779E-14 -.489E-15 -.187E+04   -.445E-27 0.671E-26 0.377E+02   -.265E-13 -.148E-13 0.150E+01
   -.437E-15 -.338E-13 0.132E+04   -.122E-13 0.333E-15 -.136E+04   -.171E-26 -.137E-25 0.377E+02   0.167E-13 0.633E-14 0.151E+01
   0.750E-13 0.487E-13 0.149E+04   0.716E-14 -.578E-15 -.153E+04   0.804E-27 0.218E-26 0.377E+02   -.129E-12 -.102E-12 0.150E+01
   -.406E-14 0.478E-13 0.972E+03   -.108E-13 0.858E-16 -.101E+04   0.153E-25 0.118E-26 0.377E+02   -.137E-13 0.788E-13 0.151E+01
   0.706E-13 -.670E-12 0.114E+04   0.806E-14 -.422E-15 -.118E+04   0.962E-27 -.805E-26 0.377E+02   -.484E-13 -.129E-12 0.151E+01
   -.675E-14 0.357E-12 0.627E+03   -.219E-14 -.127E-15 -.666E+03   -.105E-26 -.364E-26 0.377E+02   -.159E-13 -.176E-12 0.150E+01
   0.699E-13 0.670E-12 0.799E+03   0.693E-14 0.335E-15 -.838E+03   -.830E-26 -.235E-26 0.377E+02   -.136E-13 0.829E-13 0.150E+01
   -.337E-14 -.711E-13 0.282E+03   -.227E-14 -.155E-15 -.321E+03   -.128E-26 0.107E-26 0.377E+02   -.867E-13 0.191E-12 0.150E+01
   0.142E-14 0.172E-12 -.246E+04   -.234E-14 -.271E-15 0.242E+04   -.372E-25 0.359E-28 0.373E+02   -.154E-13 -.130E-13 0.932E+00
   -.431E-14 0.238E-13 -.633E+02   -.109E-13 0.365E-16 0.242E+02   -.395E-28 0.812E-28 0.377E+02   -.896E-13 0.154E-12 0.150E+01
   0.765E-13 0.370E-12 0.109E+03   0.823E-14 -.421E-15 -.148E+03   -.239E-26 -.170E-26 0.377E+02   0.743E-14 -.119E-12 0.150E+01
   -.524E-14 0.203E-12 -.408E+03   -.934E-15 -.325E-15 0.369E+03   0.135E-26 -.184E-26 0.377E+02   0.550E-13 0.113E-12 0.150E+01
   0.750E-13 -.155E-12 -.236E+03   0.738E-14 0.408E-15 0.197E+03   -.105E-26 0.468E-26 0.377E+02   -.521E-13 0.300E-13 0.150E+01
   -.525E-16 0.418E-13 -.753E+03   0.948E-14 -.610E-15 0.714E+03   -.379E-27 -.171E-25 0.377E+02   -.126E-12 0.216E-13 0.150E+01
   0.347E-14 0.280E-12 -.110E+04   0.862E-14 0.213E-15 0.106E+04   -.140E-26 -.343E-25 0.377E+02   -.947E-14 -.775E-13 0.151E+01
   0.738E-13 -.409E-12 -.231E+04   0.693E-14 0.499E-15 0.227E+04   0.102E-25 -.148E-26 0.382E+02   -.493E-13 0.367E-13 0.142E+01
 -----------------------------------------------------------------------------------------------
   0.190E-11 -.415E-12 -.904E+03   -.319E-13 -.199E-13 -.136E-11   0.144E-25 -.114E-24 0.817E+03   -.152E-11 0.421E-12 0.874E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000     87.93957        -0.000000     -0.000000      2.270455
      2.00932      2.37830     81.57023        -0.000000     -0.000000      0.066437
      0.00000      0.00000     79.44712         0.000000     -0.000000      0.046970
      0.00000      0.00000     41.23112        -0.000000     -0.000000      0.046111
      0.00000      0.00000     66.70845        -0.000000      0.000000      0.046508
      0.00000      0.00000     45.47734        -0.000000     -0.000000      0.046587
      2.00932      2.37830     47.60045        -0.000000     -0.000000      0.046444
      0.00000      0.00000     49.72356        -0.000000      0.000000      0.046292
      2.00932      2.37830     51.84667        -0.000000      0.000000      0.046666
      2.00932      2.37830     39.10800        -0.000000      0.000000      0.046485
      2.00932      2.37830     77.32401        -0.000000     -0.000000      0.047095
      0.00000      0.00000     53.96978        -0.000000     -0.000000      0.046738
      2.00932      2.37830     56.09290        -0.000000      0.000000      0.046376
      0.00000      0.00000     70.95468        -0.000000     -0.000000      0.045982
      2.00932      2.37830     73.07779        -0.000000     -0.000000      0.046390
      0.00000      0.00000     58.21601        -0.000000     -0.000000      0.046609
      2.00932      2.37830     60.33912        -0.000000     -0.000000      0.046802
      0.00000      0.00000     62.46223        -0.000000     -0.000000      0.046422
      2.00932      2.37830     64.58534        -0.000000     -0.000000      0.046266
      0.00000      0.00000     75.20090         0.000000     -0.000000      0.046542
      0.00000      0.00000     36.98489        -0.000000     -0.000000      0.046414
      2.00932      2.37830     43.35423         0.000000     -0.000000      0.046138
      0.00000      0.00000     28.49245        -0.000000      0.000000      0.043472
      2.00932      2.37830     22.12311         0.000000      0.000000      1.244662
      2.00932      2.37830     85.81646         0.000000     -0.000000      0.394848
      2.00932      2.37830     34.86178        -0.000000      0.000000      0.046423
      0.00000      0.00000     32.73867        -0.000000     -0.000000      0.046732
      2.00932      2.37830     68.83156         0.000000      0.000000      0.046388
      2.00932      2.37830     26.36933         0.000000     -0.000000      0.055384
      2.00932      2.37830     30.61556        -0.000000     -0.000000      0.047732
      0.00000      0.00000     83.69335        -0.000000     -0.000000      0.150440
      0.00000      0.00000     24.24622         0.000000      0.000000      0.340952
      2.00932      2.37830     27.46176        -0.000000     -0.000000     -0.106469
      0.00000      0.00000     25.33864        -0.000000      0.000000     -0.102659
      0.00000      0.00000     55.06221        -0.000000     -0.000000     -0.102660
      2.00932      2.37830     57.18532         0.000000     -0.000000     -0.102911
      2.00932      2.37830     86.90888         0.000000     -0.000000     -0.421698
      2.00932      2.37830     23.21553        -0.000000      0.000000     -0.173179
      0.00000      0.00000     59.30843        -0.000000      0.000000     -0.102840
      2.00932      2.37830     61.43154        -0.000000      0.000000     -0.102717
      2.00932      2.37830     74.17021        -0.000000     -0.000000     -0.102473
      0.00000      0.00000     72.04710        -0.000000     -0.000000     -0.102367
      0.00000      0.00000     89.03199        -0.000000     -0.000000     -0.602211
      0.00000      0.00000     84.78577         0.000000      0.000000     -0.068701
      2.00932      2.37830     52.93909        -0.000000     -0.000000     -0.102671
      2.00932      2.37830     82.66265        -0.000000      0.000000     -0.149070
      2.00932      2.37830     35.95420        -0.000000     -0.000000     -0.102685
      0.00000      0.00000     80.53954        -0.000000     -0.000000     -0.097046
      0.00000      0.00000     33.83109        -0.000000     -0.000000     -0.102816
      0.00000      0.00000     38.07731         0.000000      0.000000     -0.102375
      2.00932      2.37830     40.20042        -0.000000     -0.000000     -0.102222
      0.00000      0.00000     67.80087        -0.000000     -0.000000     -0.102257
      0.00000      0.00000     63.55465         0.000000      0.000000     -0.102610
      0.00000      0.00000     42.32354        -0.000000     -0.000000     -0.102232
      2.00932      2.37830     44.44665        -0.000000      0.000000     -0.102300
      2.00932      2.37830     31.70798        -0.000000      0.000000     -0.103088
      2.00932      2.37830     69.92399        -0.000000     -0.000000     -0.102268
      0.00000      0.00000     29.58487         0.000000     -0.000000     -0.102287
      0.00000      0.00000     46.56976        -0.000000      0.000000     -0.102358
      2.00932      2.37830     48.69287        -0.000000      0.000000     -0.102538
      2.00932      2.37830     78.41643        -0.000000     -0.000000     -0.104496
      0.00000      0.00000     76.29332        -0.000000     -0.000000     -0.102205
      0.00000      0.00000     50.81598        -0.000000     -0.000000     -0.102706
      2.00932      2.37830     65.67776        -0.000000     -0.000000     -0.102459
      0.00000      0.00000     78.28720         0.000000     -0.000000      0.054283
      2.00932      2.37830     71.91787         0.000000     -0.000000      0.056386
      2.00932      2.37830     76.16409         0.000000      0.000000      0.057225
      0.00000      0.00000     82.53342         0.000000      0.000000     -0.043335
      2.00932      2.37830     80.41031        -0.000000      0.000000      0.059965
      0.00000      0.00000     74.04098        -0.000000     -0.000000      0.056739
      2.00932      2.37830     67.67164         0.000000     -0.000000      0.057024
      2.00932      2.37830     50.68675        -0.000000      0.000000      0.056745
      2.00932      2.37830     63.42542        -0.000000      0.000000      0.057065
      0.00000      0.00000     23.08630        -0.000000     -0.000000     -0.273587
      2.00932      2.37830     20.96319         0.000000     -0.000000     -1.139170
      0.00000      0.00000     27.33252         0.000000     -0.000000      0.058910
      2.00932      2.37830     25.20941        -0.000000      0.000000      0.064342
      0.00000      0.00000     31.57875         0.000000     -0.000000      0.057551
      2.00932      2.37830     29.45563        -0.000000     -0.000000      0.058174
      0.00000      0.00000     35.82497        -0.000000     -0.000000      0.057017
      2.00932      2.37830     33.70186        -0.000000      0.000000      0.057597
      0.00000      0.00000     40.07119        -0.000000     -0.000000      0.057093
      2.00932      2.37830     37.94808        -0.000000     -0.000000      0.056944
      0.00000      0.00000     44.31742         0.000000     -0.000000      0.056544
      2.00932      2.37830     42.19430        -0.000000      0.000000      0.056628
      0.00000      0.00000     48.56364         0.000000     -0.000000      0.057001
      2.00932      2.37830     46.44053         0.000000      0.000000      0.057048
      0.00000      0.00000     52.80986        -0.000000      0.000000      0.057152
      0.00000      0.00000     86.77965         0.000000      0.000000     -1.687006
      0.00000      0.00000     57.05608         0.000000      0.000000      0.056877
      2.00932      2.37830     54.93297        -0.000000     -0.000000      0.057236
      0.00000      0.00000     61.30231        -0.000000      0.000000      0.057333
      2.00932      2.37830     59.17920        -0.000000     -0.000000      0.057033
      0.00000      0.00000     65.54853         0.000000     -0.000000      0.056729
      0.00000      0.00000     69.79475        -0.000000      0.000000      0.056887
      2.00932      2.37830     84.65653        -0.000000     -0.000000      0.093379
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.034727


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -642.58706411 eV

  energy  without entropy=     -642.58706411  energy(sigma->0) =     -642.58706411
 


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


    POTLOK:  cpu time      0.7299: real time      0.7353


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


 writing wavefunctions
     LOOP+:  cpu time   2926.3742: real time   2951.3660
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     Tetrahedron method does not include variations of the Fermi             |
|     occupations, so forces and stress will be inaccurate. We suggest        |
|     using a different smearing scheme ISMEAR = 1 or 2 for metals in         |
|     relaxations.                                                            |
|                                                                             |
 -----------------------------------------------------------------------------

    4ORBIT:  cpu time      0.0000: real time      0.0000
 BZINTS: Fermi energy:   -3.123806;  320.000000 electrons
         Band energy:-0.346931E+04;  BLOECHL correction:   -0.010774

 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):     2997.103
                            User time (sec):     2934.500
                          System time (sec):       62.602
                         Elapsed time (sec):     3023.214
  
                   Maximum memory used (kb):     1113528.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       647339
                          Major page faults:          125
                 Voluntary context switches:         1387
