 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  03:21:33
 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 = 0
   NSW = 0
   ISTART = 1
   ICHARG = 1
   NELM = 600
   AMIN = 0.01

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

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


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.697-  43 1.09  89 1.16
   2  0.500  0.500  0.684-  46 1.09  69 1.16
   3  0.000  0.000  0.645-  48 1.09  65 1.16
   4  0.000  0.000  0.413-  54 1.09  82 1.16
   5  0.000  0.000  0.568-  52 1.09  94 1.16
   6  0.000  0.000  0.439-  59 1.09  84 1.16
   7  0.500  0.500  0.477-  60 1.09  87 1.16
   8  0.000  0.000  0.464-  63 1.09  86 1.16
   9  0.500  0.500  0.503-  45 1.09  72 1.16
  10  0.500  0.500  0.426-  51 1.09  83 1.16
  11  0.500  0.500  0.658-  61 1.09  67 1.16
  12  0.000  0.000  0.490-  35 1.09  88 1.16
  13  0.500  0.500  0.529-  36 1.09  91 1.16
  14  0.000  0.000  0.593-  42 1.09  95 1.16
  15  0.500  0.500  0.632-  41 1.09  66 1.16
  16  0.000  0.000  0.516-  39 1.09  90 1.16
  17  0.500  0.500  0.555-  40 1.09  93 1.16
  18  0.000  0.000  0.542-  53 1.09  92 1.16
  19  0.500  0.500  0.580-  64 1.09  73 1.16
  20  0.000  0.000  0.619-  62 1.09  70 1.16
  21  0.000  0.000  0.387-  50 1.09  80 1.16
  22  0.500  0.500  0.452-  55 1.09  85 1.16
  23  0.000  0.000  0.336-  58 1.09  76 1.16
  24  0.500  0.500  0.323-  38 1.09  75 1.16
  25  0.500  0.500  0.709-  37 1.09  96 1.16
  26  0.500  0.500  0.400-  47 1.09  81 1.16
  27  0.000  0.000  0.361-  49 1.09  78 1.16
  28  0.500  0.500  0.606-  57 1.09  71 1.16
  29  0.500  0.500  0.348-  33 1.09  77 1.16
  30  0.500  0.500  0.374-  56 1.09  79 1.16
  31  0.000  0.000  0.671-  44 1.09  68 1.16
  32  0.000  0.000  0.310-  34 1.09  74 1.16
  33  0.500  0.500  0.355-  29 1.09
  34  0.000  0.000  0.316-  32 1.09
  35  0.000  0.000  0.497-  12 1.09
  36  0.500  0.500  0.536-  13 1.09
  37  0.500  0.500  0.716-  25 1.09
  38  0.500  0.500  0.329-  24 1.09
  39  0.000  0.000  0.523-  16 1.09
  40  0.500  0.500  0.561-  17 1.09
  41  0.500  0.500  0.639-  15 1.09
  42  0.000  0.000  0.600-  14 1.09
  43  0.000  0.000  0.703-   1 1.09
  44  0.000  0.000  0.677-  31 1.09
  45  0.500  0.500  0.510-   9 1.09
  46  0.500  0.500  0.690-   2 1.09
  47  0.500  0.500  0.407-  26 1.09
  48  0.000  0.000  0.652-   3 1.09
  49  0.000  0.000  0.368-  27 1.09
  50  0.000  0.000  0.394-  21 1.09
  51  0.500  0.500  0.432-  10 1.09
  52  0.000  0.000  0.574-   5 1.09
  53  0.000  0.000  0.548-  18 1.09
  54  0.000  0.000  0.420-   4 1.09
  55  0.500  0.500  0.458-  22 1.09
  56  0.500  0.500  0.381-  30 1.09
  57  0.500  0.500  0.613-  28 1.09
  58  0.000  0.000  0.342-  23 1.09
  59  0.000  0.000  0.445-   6 1.09
  60  0.500  0.500  0.484-   7 1.09
  61  0.500  0.500  0.664-  11 1.09
  62  0.000  0.000  0.626-  20 1.09
  63  0.000  0.000  0.471-   8 1.09
  64  0.500  0.500  0.587-  19 1.09
  65  0.000  0.000  0.638-   3 1.16
  66  0.500  0.500  0.625-  15 1.16
  67  0.500  0.500  0.651-  11 1.16
  68  0.000  0.000  0.664-  31 1.16
  69  0.500  0.500  0.677-   2 1.16
  70  0.000  0.000  0.612-  20 1.16
  71  0.500  0.500  0.599-  28 1.16
  72  0.500  0.500  0.496-   9 1.16
  73  0.500  0.500  0.573-  19 1.16
  74  0.000  0.000  0.303-  32 1.16
  75  0.500  0.500  0.316-  24 1.16
  76  0.000  0.000  0.328-  23 1.16
  77  0.500  0.500  0.341-  29 1.16
  78  0.000  0.000  0.354-  27 1.16
  79  0.500  0.500  0.367-  30 1.16
  80  0.000  0.000  0.380-  21 1.16
  81  0.500  0.500  0.393-  26 1.16
  82  0.000  0.000  0.406-   4 1.16
  83  0.500  0.500  0.419-  10 1.16
  84  0.000  0.000  0.432-   6 1.16
  85  0.500  0.500  0.445-  22 1.16
  86  0.000  0.000  0.457-   8 1.16
  87  0.500  0.500  0.470-   7 1.16
  88  0.000  0.000  0.483-  12 1.16
  89  0.000  0.000  0.689-   1 1.16
  90  0.000  0.000  0.509-  16 1.16
  91  0.500  0.500  0.522-  13 1.16
  92  0.000  0.000  0.535-  18 1.16
  93  0.500  0.500  0.548-  17 1.16
  94  0.000  0.000  0.561-   5 1.16
  95  0.000  0.000  0.586-  14 1.16
  96  0.500  0.500  0.702-  25 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     9.3952662380
 B/A-ratio  =     0.5062767150
 C/A-ratio  =     7.4985186056
 COS(beta)  =    -0.0209496535
  
  Lattice vectors:
  
 A1 = (   9.3952662380,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  -4.7566045276,   0.0000000000)
 A3 = (  -1.4759152145,   0.0000000000, -70.4351170374)


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

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


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


The static configuration has the point symmetry C_1h.


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

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


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


The dynamic configuration has the point symmetry C_1h.


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


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

                                     Primitive cell                                     

  volume of cell :    3147.7148

  direct lattice vectors                    reciprocal lattice vectors
     9.395266238  0.000000000  0.000000000     0.106436579  0.000000000  0.224929116
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   *************  0.000000000 70.435117037     0.000000000  0.000000000  0.014197463

  length of vectors
     9.395266238  4.756604528164.672205913     0.248841019  0.210234001  0.014197463

  position of ions in fractional coordinates (direct lattice)
     1.000000000  0.000000000  0.696523863
     0.500000000  0.500000000  0.683630907
     1.000000000  0.000000000  0.644952039
     1.000000000  0.000000000  0.412878830
     1.000000000  0.000000000  0.567594302
     1.000000000  0.000000000  0.438664742
     0.500000000  0.500000000  0.477343610
     1.000000000  0.000000000  0.464450654
     0.500000000  0.500000000  0.503129522
     0.500000000  0.500000000  0.425771786
     0.500000000  0.500000000  0.657844995
     1.000000000  0.000000000  0.490236566
     0.500000000  0.500000000  0.528915434
     1.000000000  0.000000000  0.593380215
     0.500000000  0.500000000  0.632059083
     1.000000000  0.000000000  0.516022478
     0.500000000  0.500000000  0.554701346
     1.000000000  0.000000000  0.541808390
     0.500000000  0.500000000  0.580487258
     1.000000000  0.000000000  0.619166127
     1.000000000  0.000000000  0.387092918
     0.500000000  0.500000000  0.451557698
     1.000000000  0.000000000  0.335521093
     0.500000000  0.500000000  0.322628137
     0.500000000  0.500000000  0.709416819
     0.500000000  0.500000000  0.399985874
     1.000000000  0.000000000  0.361307005
     0.500000000  0.500000000  0.606273171
     0.500000000  0.500000000  0.348414049
     0.500000000  0.500000000  0.374199962
     1.000000000  0.000000000  0.670737951
     1.000000000  0.000000000  0.309735181
     0.500000000  0.500000000  0.355047961
     1.000000000  0.000000000  0.316369093
     1.000000000  0.000000000  0.496870478
     0.500000000  0.500000000  0.535549346
     0.500000000  0.500000000  0.716050731
     0.500000000  0.500000000  0.329262049
     1.000000000  0.000000000  0.522656390
     0.500000000  0.500000000  0.561335258
     0.500000000  0.500000000  0.638692995
     1.000000000  0.000000000  0.600014126
     1.000000000  0.000000000  0.703157775
     1.000000000  0.000000000  0.677371863
     0.500000000  0.500000000  0.509763434
     0.500000000  0.500000000  0.690264819
     0.500000000  0.500000000  0.406619785
     1.000000000  0.000000000  0.651585951
     1.000000000  0.000000000  0.367940917
     1.000000000  0.000000000  0.393726829
     0.500000000  0.500000000  0.432405698
     1.000000000  0.000000000  0.574228214
     1.000000000  0.000000000  0.548442302
     1.000000000  0.000000000  0.419512742
     0.500000000  0.500000000  0.458191610
     0.500000000  0.500000000  0.380833873
     0.500000000  0.500000000  0.612907082
     1.000000000  0.000000000  0.342155005
     1.000000000  0.000000000  0.445298654
     0.500000000  0.500000000  0.483977522
     0.500000000  0.500000000  0.664478907
     1.000000000  0.000000000  0.625800038
     1.000000000  0.000000000  0.471084566
     0.500000000  0.500000000  0.587121170
     1.000000000  0.000000000  0.637908211
     0.500000000  0.500000000  0.625015254
     0.500000000  0.500000000  0.650801167
     1.000000000  0.000000000  0.663694123
     0.500000000  0.500000000  0.676587079
     1.000000000  0.000000000  0.612122298
     0.500000000  0.500000000  0.599229342
     0.500000000  0.500000000  0.496085694
     0.500000000  0.500000000  0.573443430
     1.000000000  0.000000000  0.302691353
     0.500000000  0.500000000  0.315584309
     1.000000000  0.000000000  0.328477265
     0.500000000  0.500000000  0.341370221
     1.000000000  0.000000000  0.354263177
     0.500000000  0.500000000  0.367156133
     1.000000000  0.000000000  0.380049089
     0.500000000  0.500000000  0.392942045
     1.000000000  0.000000000  0.405835001
     0.500000000  0.500000000  0.418727957
     1.000000000  0.000000000  0.431620914
     0.500000000  0.500000000  0.444513870
     1.000000000  0.000000000  0.457406826
     0.500000000  0.500000000  0.470299782
     1.000000000  0.000000000  0.483192738
     1.000000000  0.000000000  0.689480035
     1.000000000  0.000000000  0.508978650
     0.500000000  0.500000000  0.521871606
     1.000000000  0.000000000  0.534764562
     0.500000000  0.500000000  0.547657518
     1.000000000  0.000000000  0.560550474
     1.000000000  0.000000000  0.586336386
     0.500000000  0.500000000  0.702372991

  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)
     0.021287316  0.000000000  0.044985823     0.200000000  0.000000000 -0.000000000
     0.000000000  0.042046800  0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.014197463     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.042046800  0.014197463

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000 -0.000000      2.000000
  0.400000  0.000000 -0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.200000  0.200000 -0.000000      4.000000
  0.400000  0.200000 -0.000000      4.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000 -0.000000      4.000000
  0.400000  0.400000 -0.000000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.021287  0.000000  0.044986      2.000000
  0.042575  0.000000  0.089972      2.000000
  0.000000  0.042047  0.000000      2.000000
  0.021287  0.042047  0.044986      4.000000
  0.042575  0.042047  0.089972      4.000000
  0.000000  0.084094  0.000000      2.000000
  0.021287  0.084094  0.044986      4.000000
  0.042575  0.084094  0.089972      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=  29380
   dimension x,y,z NGX =    96 NGY =   48 NGZ = 1620
   dimension x,y,z NGXF=   192 NGYF=   96 NGZF= 3240
   support grid    NGXF=   192 NGYF=   96 NGZF= 3240
   ions per type =              32  32  32
   NGX,Y,Z   is equivalent  to a cutoff of  16.99, 16.78, 16.35 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.97, 33.55, 32.71 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.  22.98 11.64402.81*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=  -0.202E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     320.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.03  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.               =      32.79       221.27
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.764058  1.443860  7.942873  0.583785
  Thomas-Fermi vector in A             =   1.863876
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      T    correct potential (dipole corrections)
   IDIPOL =      3    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   LIBXC   =     F    Libxc                    
   VOSKOWN =     0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           52
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.03


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


  energy-cutoff  :      900.00
  volume of cell :     3147.71
      direct lattice vectors                 reciprocal lattice vectors
     9.395266238  0.000000000  0.000000000     0.106436579  0.000000000  0.224929116
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   *************  0.000000000 70.435117037     0.000000000  0.000000000  0.014197463

  length of vectors
     9.395266238  4.756604528164.672205913     0.248841019  0.210234001  0.014197463


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     3147.71
      direct lattice vectors                 reciprocal lattice vectors
     9.395266238  0.000000000  0.000000000     0.106436579  0.000000000  0.224929116
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   *************  0.000000000 70.435117037     0.000000000  0.000000000  0.014197463

  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
   0.02128732  0.00000000  0.04498582       0.080
   0.04257463  0.00000000  0.08997165       0.080
   0.00000000  0.04204680  0.00000000       0.080
   0.02128732  0.04204680  0.04498582       0.160
   0.04257463  0.04204680  0.08997165       0.160
   0.00000000  0.08409360  0.00000000       0.080
   0.02128732  0.08409360  0.04498582       0.160
   0.04257463  0.08409360  0.08997165       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  0.69652386
   0.50000000  0.50000000  0.68363091
   0.00000000  0.00000000  0.64495204
   0.00000000  0.00000000  0.41287883
   0.00000000  0.00000000  0.56759430
   0.00000000  0.00000000  0.43866474
   0.50000000  0.50000000  0.47734361
   0.00000000  0.00000000  0.46445065
   0.50000000  0.50000000  0.50312952
   0.50000000  0.50000000  0.42577179
   0.50000000  0.50000000  0.65784499
   0.00000000  0.00000000  0.49023657
   0.50000000  0.50000000  0.52891543
   0.00000000  0.00000000  0.59338021
   0.50000000  0.50000000  0.63205908
   0.00000000  0.00000000  0.51602248
   0.50000000  0.50000000  0.55470135
   0.00000000  0.00000000  0.54180839
   0.50000000  0.50000000  0.58048726
   0.00000000  0.00000000  0.61916613
   0.00000000  0.00000000  0.38709292
   0.50000000  0.50000000  0.45155770
   0.00000000  0.00000000  0.33552109
   0.50000000  0.50000000  0.32262814
   0.50000000  0.50000000  0.70941682
   0.50000000  0.50000000  0.39998587
   0.00000000  0.00000000  0.36130701
   0.50000000  0.50000000  0.60627317
   0.50000000  0.50000000  0.34841405
   0.50000000  0.50000000  0.37419996
   0.00000000  0.00000000  0.67073795
   0.00000000  0.00000000  0.30973518
   0.50000000  0.50000000  0.35504796
   0.00000000  0.00000000  0.31636909
   0.00000000  0.00000000  0.49687048
   0.50000000  0.50000000  0.53554935
   0.50000000  0.50000000  0.71605073
   0.50000000  0.50000000  0.32926205
   0.00000000  0.00000000  0.52265639
   0.50000000  0.50000000  0.56133526
   0.50000000  0.50000000  0.63869299
   0.00000000  0.00000000  0.60001413
   0.00000000  0.00000000  0.70315777
   0.00000000  0.00000000  0.67737186
   0.50000000  0.50000000  0.50976343
   0.50000000  0.50000000  0.69026482
   0.50000000  0.50000000  0.40661979
   0.00000000  0.00000000  0.65158595
   0.00000000  0.00000000  0.36794092
   0.00000000  0.00000000  0.39372683
   0.50000000  0.50000000  0.43240570
   0.00000000  0.00000000  0.57422821
   0.00000000  0.00000000  0.54844230
   0.00000000  0.00000000  0.41951274
   0.50000000  0.50000000  0.45819161
   0.50000000  0.50000000  0.38083387
   0.50000000  0.50000000  0.61290708
   0.00000000  0.00000000  0.34215501
   0.00000000  0.00000000  0.44529865
   0.50000000  0.50000000  0.48397752
   0.50000000  0.50000000  0.66447891
   0.00000000  0.00000000  0.62580004
   0.00000000  0.00000000  0.47108457
   0.50000000  0.50000000  0.58712117
   0.00000000  0.00000000  0.63790821
   0.50000000  0.50000000  0.62501525
   0.50000000  0.50000000  0.65080117
   0.00000000  0.00000000  0.66369412
   0.50000000  0.50000000  0.67658708
   0.00000000  0.00000000  0.61212230
   0.50000000  0.50000000  0.59922934
   0.50000000  0.50000000  0.49608569
   0.50000000  0.50000000  0.57344343
   0.00000000  0.00000000  0.30269135
   0.50000000  0.50000000  0.31558431
   0.00000000  0.00000000  0.32847727
   0.50000000  0.50000000  0.34137022
   0.00000000  0.00000000  0.35426318
   0.50000000  0.50000000  0.36715613
   0.00000000  0.00000000  0.38004909
   0.50000000  0.50000000  0.39294205
   0.00000000  0.00000000  0.40583500
   0.50000000  0.50000000  0.41872796
   0.00000000  0.00000000  0.43162091
   0.50000000  0.50000000  0.44451387
   0.00000000  0.00000000  0.45740683
   0.50000000  0.50000000  0.47029978
   0.00000000  0.00000000  0.48319274
   0.00000000  0.00000000  0.68948003
   0.00000000  0.00000000  0.50897865
   0.50000000  0.50000000  0.52187161
   0.00000000  0.00000000  0.53476456
   0.50000000  0.50000000  0.54765752
   0.00000000  0.00000000  0.56055047
   0.00000000  0.00000000  0.58633639
   0.50000000  0.50000000  0.70237299
 
 position of ions in cartesian coordinates  (Angst):
 ************  0.00000000 49.05973981
 -97.05969570  2.37830226 48.15162294
 -96.00004332  0.00000000 45.42727234
 -61.45633032  0.00000000 29.08116869
 -84.48547232  0.00000000 39.97857112
 -65.29452065  0.00000000 30.89740243
 -66.35417303  2.37830226 33.62175304
 -69.13271098  0.00000000 32.71363617
 -70.19236336  2.37830226 35.43798678
 -58.67779236  2.37830226 29.98928556
 -93.22150536  2.37830226 46.33538921
 -72.97090132  0.00000000 34.52986991
 -74.03055370  2.37830226 37.25422051
 -88.32366265  0.00000000 41.79480486
 -89.38331503  2.37830226 44.51915547
 -76.80909165  0.00000000 36.34610364
 -77.86874403  2.37830226 39.07045425
 -80.64728198  0.00000000 38.16233738
 -81.70693436  2.37830226 40.88668799
 -92.16185298  0.00000000 43.61103860
 -57.61813998  0.00000000 27.26493495
 -62.51598270  2.37830226 31.80551930
 -49.94175932  0.00000000 23.63246748
 -43.32503103  2.37830226 22.72435061
 ************  2.37830226 49.96785668
 -54.83960203  2.37830226 28.17305182
 -53.77994965  0.00000000 25.44870121
 -85.54512470  2.37830226 42.70292173
 -47.16322136  2.37830226 24.54058435
 -51.00141170  2.37830226 26.35681808
 -99.83823365  0.00000000 47.24350607
 -46.10356898  0.00000000 21.81623374
 -48.15066816  2.37830226 25.00784470
 -47.09101578  0.00000000 22.28349409
 -73.95834811  0.00000000 34.99713026
 -75.01800049  2.37830226 37.72148087
 ************  2.37830226 50.43511704
 -44.31247782  2.37830226 23.19161096
 -77.79653844  0.00000000 36.81336400
 -78.85619082  2.37830226 39.53771461
 -90.37076182  2.37830226 44.98641582
 -89.31110944  0.00000000 42.26206522
 ************  0.00000000 49.52700017
 ************  0.00000000 47.71076643
 -71.17981016  2.37830226 35.90524713
 -98.04714249  2.37830226 48.61888330
 -55.82704882  2.37830226 28.64031218
 -96.98749011  0.00000000 45.89453269
 -54.76739644  0.00000000 25.91596157
 -58.60558678  0.00000000 27.73219531
 -59.66523916  2.37830226 30.45654592
 -85.47291911  0.00000000 40.44583148
 -81.63472878  0.00000000 38.62959774
 -62.44377711  0.00000000 29.54842905
 -63.50342949  2.37830226 32.27277965
 -51.98885849  2.37830226 26.82407844
 -86.53257149  2.37830226 43.17018208
 -50.92920611  0.00000000 24.09972783
 -66.28196744  0.00000000 31.36466279
 -67.34161982  2.37830226 34.08901339
 -94.20895216  2.37830226 46.80264956
 -93.14929978  0.00000000 44.07829895
 -70.12015778  0.00000000 33.18089652
 -82.69438116  2.37830226 41.35394835
 -94.95158114  0.00000000 44.93113947
 -88.33485285  2.37830226 44.02302260
 -92.17304319  2.37830226 45.83925634
 -98.78977147  0.00000000 46.74737321
 -96.01123352  2.37830226 47.65549007
 -91.11339080  0.00000000 43.11490573
 -84.49666252  2.37830226 42.20678886
 -69.14390119  2.37830226 34.94185391
 -80.65847219  2.37830226 40.39055512
 -45.05510681  0.00000000 21.32010087
 -42.27656885  2.37830226 22.22821774
 -48.89329714  0.00000000 23.13633461
 -46.11475919  2.37830226 24.04445148
 -52.73148747  0.00000000 24.95256835
 -49.95294952  2.37830226 25.86068522
 -56.56967781  0.00000000 26.76880208
 -53.79113985  2.37830226 27.67691895
 -60.40786814  0.00000000 28.58503582
 -57.62933019  2.37830226 29.49315269
 -64.24605847  0.00000000 30.40126956
 -61.46752052  2.37830226 31.30938643
 -68.08424881  0.00000000 32.21750330
 -65.30571085  2.37830226 33.12562017
 -71.92243914  0.00000000 34.03373704
 ************  0.00000000 48.56360694
 -75.76062947  0.00000000 35.84997078
 -72.98209152  2.37830226 36.75808764
 -79.59881980  0.00000000 37.66620451
 -76.82028185  2.37830226 38.57432138
 -83.43701014  0.00000000 39.48243825
 -87.27520047  0.00000000 41.29867199
 -99.84942385  2.37830226 49.47172381
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  193091
 k-point   2 :   0.2000 0.0000-0.0000  plane waves:  193063
 k-point   3 :   0.4000 0.0000-0.0000  plane waves:  193156
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:  192965
 k-point   5 :   0.2000 0.2000-0.0000  plane waves:  193067
 k-point   6 :   0.4000 0.2000-0.0000  plane waves:  193045
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:  192758
 k-point   8 :   0.2000 0.4000-0.0000  plane waves:  192865
 k-point   9 :   0.4000 0.4000-0.0000  plane waves:  192869

 maximum and minimum number of plane-waves per node :     48366    48147

 maximum number of plane-waves:    193156
 maximum index in each direction: 
   IXMAX=   22   IYMAX=   11   IZMAX=  402
   IXMIN=  -23   IYMIN=  -12   IZMIN= -402


 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  1051945. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     157768. kBytes
   fftplans  :     180265. kBytes
   grid      :     313657. kBytes
   one-center:         73. kBytes
   wavefun   :     370182. kBytes
 
     INWAV:  cpu time     18.3866: real time     18.4934
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 45   NGY = 23   NGZ =805
  (NGX  =192   NGY  = 96   NGZ  =***)
  gives a total of 833175 points

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


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


 Maximum index for augmentation-charges         1746 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.121
 Maximum number of real-space cells 9x 7x 1
 Maximum number of reciprocal cells 2x 1x26

    FEWALD:  cpu time      0.0081: real time      0.0081


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




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


    POTLOK:  cpu time      2.8175: real time      2.8363
    SETDIJ:  cpu time      0.0151: real time      0.0152
     EDDAV:  cpu time    321.4869: real time    324.2609
       DOS:  cpu time      0.0040: real time      0.0041
    CHARGE:  cpu time     15.3288: real time     15.4167
    MIXING:  cpu time      0.0905: real time      0.0910
    --------------------------------------------
      LOOP:  cpu time    339.7429: real time    342.6243

 eigenvalue-minimisations  :  4856
 total energy-change (2. order) :-0.6363505E+03  (-0.1056296E-04)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4250989 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.259258      0.000000     -0.595881 electrons x Angstroem
 Tr[quadrupol]     -3950.688416

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.101369 eV
 added-field ion interaction         28.349691 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57014E-01    rms(broyden)= 0.57014E-01
  rms(prec ) = 0.70997E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       173.08536789
  Ewald energy   TEWEN  =    412562.76752696
  -Hartree energ DENC   =   -424175.96047102
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.50253588
  PAW double counting   =     28861.39416687   -28927.98393654
  entropy T*S    EENTRO =        -0.02105019
  eigenvalues    EBANDS =     -3844.21515383
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.35051213 eV

  energy without entropy =     -636.32946193  energy(sigma->0) =     -636.33998703


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




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


    POTLOK:  cpu time      2.8206: real time      2.8357
    SETDIJ:  cpu time      0.0139: real time      0.0140
     EDDAV:  cpu time    331.7903: real time    334.5233
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time     15.1437: real time     15.2406
    MIXING:  cpu time      0.0915: real time      0.0923
    --------------------------------------------
      LOOP:  cpu time    349.8608: real time    352.7067

 eigenvalue-minimisations  :  5104
 total energy-change (2. order) :-0.2864506E+00  (-0.1691267E-01)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4655894 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.128082      0.000000     -0.533809 electrons x Angstroem
 Tr[quadrupol]     -3949.715652

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.081350 eV
 added-field ion interaction         25.396532 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14262E+00    rms(broyden)= 0.14262E+00
  rms(prec ) = 0.16764E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2581
  0.2581

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       170.15222790
  Ewald energy   TEWEN  =    412562.76752696
  -Hartree energ DENC   =   -424172.85170449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.39241621
  PAW double counting   =     28854.29573089   -28920.87590418
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3844.59775786
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.63696273 eV

  energy without entropy =     -636.63696273  energy(sigma->0) =     -636.63696273


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




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


    POTLOK:  cpu time      2.8289: real time      2.8439
    SETDIJ:  cpu time      0.0137: real time      0.0138
     EDDAV:  cpu time    305.7963: real time    308.3425
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time     15.1420: real time     15.2400
    MIXING:  cpu time      0.0990: real time      0.0996
    --------------------------------------------
      LOOP:  cpu time    323.8804: real time    326.5403

 eigenvalue-minimisations  :  4584
 total energy-change (2. order) : 0.1935743E+00  (-0.3134894E-02)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4545047 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.201884      0.000000     -0.568732 electrons x Angstroem
 Tr[quadrupol]     -3950.222340

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.092342 eV
 added-field ion interaction         27.058023 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11838E+00    rms(broyden)= 0.11838E+00
  rms(prec ) = 0.14642E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3842
  0.3842  0.3842

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       171.80272679
  Ewald energy   TEWEN  =    412562.76752696
  -Hartree energ DENC   =   -424175.09409701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.48764299
  PAW double counting   =     28859.43182273   -28926.02250259
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3843.89701017
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.44338845 eV

  energy without entropy =     -636.44338845  energy(sigma->0) =     -636.44338845


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




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


    POTLOK:  cpu time      2.8333: real time      2.8492
    SETDIJ:  cpu time      0.0138: real time      0.0138
     EDDAV:  cpu time    332.1928: real time    334.8885
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time     15.3219: real time     15.4189
    MIXING:  cpu time      0.0991: real time      0.0998
    --------------------------------------------
      LOOP:  cpu time    350.4618: real time    353.2712

 eigenvalue-minimisations  :  5112
 total energy-change (2. order) : 0.9531914E-01  (-0.1020245E-02)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4358111 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.251363      0.000000     -0.592146 electrons x Angstroem
 Tr[quadrupol]     -3950.582380

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.100102 eV
 added-field ion interaction         28.171963 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21634E-01    rms(broyden)= 0.21631E-01
  rms(prec ) = 0.22874E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4387
  0.5472  0.3845  0.3845

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       172.90890714
  Ewald energy   TEWEN  =    412562.76752696
  -Hartree energ DENC   =   -424175.99854606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.51121105
  PAW double counting   =     28861.31800037   -28927.90740338
  entropy T*S    EENTRO =        -0.01311365
  eigenvalues    EBANDS =     -3844.01515359
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.34806931 eV

  energy without entropy =     -636.33495567  energy(sigma->0) =     -636.34151249


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




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


    POTLOK:  cpu time      2.8349: real time      2.8527
    SETDIJ:  cpu time      0.0138: real time      0.0141
     EDDAV:  cpu time    291.1071: real time    293.8134
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time     15.3386: real time     15.4334
    MIXING:  cpu time      0.1016: real time      0.1021
    --------------------------------------------
      LOOP:  cpu time    309.3970: real time    312.2167

 eigenvalue-minimisations  :  4264
 total energy-change (2. order) :-0.1119062E-02  (-0.4565838E-03)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4266567 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.260949      0.000000     -0.596682 electrons x Angstroem
 Tr[quadrupol]     -3950.846124

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.101642 eV
 added-field ion interaction         28.387775 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42194E-01    rms(broyden)= 0.42193E-01
  rms(prec ) = 0.52285E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4946
  0.7595  0.3677  0.3677  0.4833

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       173.12317979
  Ewald energy   TEWEN  =    412562.76752696
  -Hartree energ DENC   =   -424176.18941293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.50761092
  PAW double counting   =     28861.12469309   -28927.71433540
  entropy T*S    EENTRO =        -0.01882982
  eigenvalues    EBANDS =     -3844.03012284
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.34918838 eV

  energy without entropy =     -636.33035855  energy(sigma->0) =     -636.33977347


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




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


    POTLOK:  cpu time      2.8274: real time      2.8432
    SETDIJ:  cpu time      0.0138: real time      0.0139
     EDDAV:  cpu time    288.3689: real time    290.7454
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time     15.1842: real time     15.2734
    MIXING:  cpu time      0.1041: real time      0.1046
    --------------------------------------------
      LOOP:  cpu time    306.4993: real time    308.9814

 eigenvalue-minimisations  :  4232
 total energy-change (2. order) :-0.2541946E-01  (-0.1263909E-02)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4524277 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.231713      0.000000     -0.582847 electrons x Angstroem
 Tr[quadrupol]     -3950.412229

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.096983 eV
 added-field ion interaction         27.729584 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10429E+00    rms(broyden)= 0.10429E+00
  rms(prec ) = 0.13151E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4285
  0.6242  0.6242  0.3760  0.3760  0.1423

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       172.46964773
  Ewald energy   TEWEN  =    412562.76752696
  -Hartree energ DENC   =   -424175.60044299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.49907386
  PAW double counting   =     28860.53136105   -28927.12076287
  entropy T*S    EENTRO =        -0.00184370
  eigenvalues    EBANDS =     -3843.99966971
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.37460784 eV

  energy without entropy =     -636.37276414  energy(sigma->0) =     -636.37368599


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




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


    POTLOK:  cpu time      2.8323: real time      2.8481
    SETDIJ:  cpu time      0.0138: real time      0.0139
     EDDAV:  cpu time    280.3963: real time    282.7406
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time     15.3248: real time     15.4166
    MIXING:  cpu time      0.1065: real time      0.1071
    --------------------------------------------
      LOOP:  cpu time    298.6746: real time    301.1271

 eigenvalue-minimisations  :  4068
 total energy-change (2. order) : 0.1535124E-01  (-0.2330232E-04)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4476404 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.240598      0.000000     -0.587052 electrons x Angstroem
 Tr[quadrupol]     -3950.484668

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.098387 eV
 added-field ion interaction         27.929598 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76732E-01    rms(broyden)= 0.76732E-01
  rms(prec ) = 0.96867E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4792
  0.6142  0.6142  0.5373  0.5373  0.2859  0.2859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       172.66825707
  Ewald energy   TEWEN  =    412562.76752696
  -Hartree energ DENC   =   -424175.72781615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.50071605
  PAW double counting   =     28860.99871213   -28927.58791957
  entropy T*S    EENTRO =        -0.00567347
  eigenvalues    EBANDS =     -3844.05356146
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.35925660 eV

  energy without entropy =     -636.35358313  energy(sigma->0) =     -636.35641986


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




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


    POTLOK:  cpu time      2.8304: real time      2.8506
    SETDIJ:  cpu time      0.0142: real time      0.0142
     EDDAV:  cpu time    324.2900: real time    326.9871
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time     15.3094: real time     15.3986
    MIXING:  cpu time      0.1100: real time      0.1107
    --------------------------------------------
      LOOP:  cpu time    342.5549: real time    345.3621

 eigenvalue-minimisations  :  4920
 total energy-change (2. order) : 0.1160322E-01  (-0.2247814E-04)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4362382 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.254194      0.000000     -0.593485 electrons x Angstroem
 Tr[quadrupol]     -3950.665957

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.100556 eV
 added-field ion interaction         28.235699 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90009E-02    rms(broyden)= 0.89985E-02
  rms(prec ) = 0.11405E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4987
  0.6583  0.6583  0.2943  0.2943  0.5904  0.5904  0.4049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       172.97218955
  Ewald energy   TEWEN  =    412562.76752696
  -Hartree energ DENC   =   -424175.98171797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.50347149
  PAW double counting   =     28861.23322783   -28927.82203948
  entropy T*S    EENTRO =        -0.01423912
  eigenvalues    EBANDS =     -3844.08657448
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.34765338 eV

  energy without entropy =     -636.33341425  energy(sigma->0) =     -636.34053382


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




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


    POTLOK:  cpu time      2.8324: real time      2.8520
    SETDIJ:  cpu time      0.0138: real time      0.0139
     EDDAV:  cpu time    277.4829: real time    279.7726
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time     15.3696: real time     15.4624
    MIXING:  cpu time      0.1128: real time      0.1137
    --------------------------------------------
      LOOP:  cpu time    295.8125: real time    298.2155

 eigenvalue-minimisations  :  4000
 total energy-change (2. order) :-0.1020127E-02  (-0.3333985E-04)
 number of electron     320.0000005 magnetization 
 augmentation part        9.4284770 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.259795      0.000000     -0.596136 electrons x Angstroem
 Tr[quadrupol]     -3950.809036

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.101456 eV
 added-field ion interaction         28.361786 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32550E-01    rms(broyden)= 0.32550E-01
  rms(prec ) = 0.41119E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5217
  1.0195  0.5633  0.5633  0.5722  0.5722  0.2869  0.2869  0.3094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       173.09737649
  Ewald energy   TEWEN  =    412562.76752696
  -Hartree energ DENC   =   -424176.12477609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.50470458
  PAW double counting   =     28861.26633506   -28927.85543771
  entropy T*S    EENTRO =        -0.01840409
  eigenvalues    EBANDS =     -3844.06650056
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.34867351 eV

  energy without entropy =     -636.33026941  energy(sigma->0) =     -636.33947146


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




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


    POTLOK:  cpu time      2.8318: real time      2.8476
    SETDIJ:  cpu time      0.0140: real time      0.0140
     EDDAV:  cpu time    275.4944: real time    277.7355
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time     15.3432: real time     15.4368
    MIXING:  cpu time      0.1185: real time      0.1191
    --------------------------------------------
      LOOP:  cpu time    293.8027: real time    296.1539

 eigenvalue-minimisations  :  3960
 total energy-change (2. order) : 0.8542733E-03  (-0.2556136E-04)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4372840 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.254773      0.000000     -0.593759 electrons x Angstroem
 Tr[quadrupol]     -3950.724265

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.100648 eV
 added-field ion interaction         28.248719 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14845E-01    rms(broyden)= 0.14845E-01
  rms(prec ) = 0.18910E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5686
  1.0369  1.0369  0.6016  0.6016  0.5067  0.5067  0.2878  0.2878  0.2516

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       172.98511652
  Ewald energy   TEWEN  =    412562.76752696
  -Hartree energ DENC   =   -424176.02871416
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.50389828
  PAW double counting   =     28861.19488233   -28927.78384616
  entropy T*S    EENTRO =        -0.01348375
  eigenvalues    EBANDS =     -3844.05370111
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.34781923 eV

  energy without entropy =     -636.33433548  energy(sigma->0) =     -636.34107736


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




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


    POTLOK:  cpu time      2.8325: real time      2.8483
    SETDIJ:  cpu time      0.0138: real time      0.0140
     EDDAV:  cpu time    274.5021: real time    276.6783
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time     15.3060: real time     15.4147
    MIXING:  cpu time      0.1203: real time      0.1210
    --------------------------------------------
      LOOP:  cpu time    292.7772: real time    295.0788

 eigenvalue-minimisations  :  3928
 total energy-change (2. order) :-0.5205676E-04  (-0.2651940E-05)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4372825 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.255789      0.000000     -0.594240 electrons x Angstroem
 Tr[quadrupol]     -3950.782038

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.100811 eV
 added-field ion interaction         28.271603 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15993E-01    rms(broyden)= 0.15993E-01
  rms(prec ) = 0.20181E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6133
  1.2661  0.8777  0.8777  0.6031  0.6031  0.5317  0.5317  0.2868  0.2868  0.2688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       173.00783770
  Ewald energy   TEWEN  =    412562.76752696
  -Hartree energ DENC   =   -424176.06168519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.50343463
  PAW double counting   =     28861.22051517   -28927.80961875
  entropy T*S    EENTRO =        -0.01345831
  eigenvalues    EBANDS =     -3844.04292534
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.34787129 eV

  energy without entropy =     -636.33441298  energy(sigma->0) =     -636.34114213


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




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


    POTLOK:  cpu time      2.8385: real time      2.8550
    SETDIJ:  cpu time      0.0138: real time      0.0138
     EDDAV:  cpu time    237.9155: real time    239.9390
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time     15.2311: real time     15.3188
    MIXING:  cpu time      0.1241: real time      0.1248
    --------------------------------------------
      LOOP:  cpu time    256.1239: real time    258.2523

 eigenvalue-minimisations  :  3248
 total energy-change (2. order) : 0.1247795E-03  (-0.9689648E-06)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4356956 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.257419      0.000000     -0.595012 electrons x Angstroem
 Tr[quadrupol]     -3950.837462

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.101073 eV
 added-field ion interaction         28.308305 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74875E-02    rms(broyden)= 0.74874E-02
  rms(prec ) = 0.93684E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6816
  1.3631  1.3631  0.8226  0.8226  0.6006  0.6006  0.5420  0.5420  0.2868  0.2868
  0.2669

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       173.04427775
  Ewald energy   TEWEN  =    412562.76752696
  -Hartree energ DENC   =   -424176.09130266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.50285355
  PAW double counting   =     28861.21575102   -28927.80479112
  entropy T*S    EENTRO =        -0.01457363
  eigenvalues    EBANDS =     -3844.04799023
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.34774651 eV

  energy without entropy =     -636.33317288  energy(sigma->0) =     -636.34045969


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




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


    POTLOK:  cpu time      2.8438: real time      2.8607
    SETDIJ:  cpu time      0.0138: real time      0.0139
     EDDAV:  cpu time    235.2100: real time    237.0627
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time     15.3750: real time     15.4612
    MIXING:  cpu time      0.1282: real time      0.1292
    --------------------------------------------
      LOOP:  cpu time    253.5718: real time    255.5286

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) :-0.1796134E-04  (-0.6059906E-06)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4344384 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.258596      0.000000     -0.595568 electrons x Angstroem
 Tr[quadrupol]     -3950.893050

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.101263 eV
 added-field ion interaction         28.334794 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12150E-02    rms(broyden)= 0.12148E-02
  rms(prec ) = 0.13296E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7211
  1.4761  1.4761  0.9345  0.9345  0.5940  0.5940  0.7371  0.2868  0.2868  0.5330
  0.5330  0.2670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       173.07057755
  Ewald energy   TEWEN  =    412562.76752696
  -Hartree energ DENC   =   -424176.10834125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.50224837
  PAW double counting   =     28861.20401614   -28927.79296830
  entropy T*S    EENTRO =        -0.01538563
  eigenvalues    EBANDS =     -3844.05594016
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.34776447 eV

  energy without entropy =     -636.33237884  energy(sigma->0) =     -636.34007166


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




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


    POTLOK:  cpu time      2.8484: real time      2.8632
    SETDIJ:  cpu time      0.0145: real time      0.0146
     EDDAV:  cpu time    234.8628: real time    236.9713
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time     15.2662: real time     15.3575
    MIXING:  cpu time      0.1341: real time      0.1350
    --------------------------------------------
      LOOP:  cpu time    253.1280: real time    255.3436

 eigenvalue-minimisations  :  3152
 total energy-change (2. order) :-0.1647688E-04  (-0.2518179E-06)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4357208 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.258089      0.000000     -0.595328 electrons x Angstroem
 Tr[quadrupol]     -3950.911897

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.101181 eV
 added-field ion interaction         28.323367 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75771E-02    rms(broyden)= 0.75771E-02
  rms(prec ) = 0.95491E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7924
  1.7997  1.7997  1.1906  0.8700  0.8700  0.5893  0.5893  0.2868  0.2868  0.5323
  0.5323  0.6875  0.2668

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       173.05923219
  Ewald energy   TEWEN  =    412562.76752696
  -Hartree energ DENC   =   -424176.09816429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.50190030
  PAW double counting   =     28861.18308077   -28927.77202502
  entropy T*S    EENTRO =        -0.01460852
  eigenvalues    EBANDS =     -3844.05522518
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.34778095 eV

  energy without entropy =     -636.33317243  energy(sigma->0) =     -636.34047669


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




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


    POTLOK:  cpu time      2.8507: real time      2.8676
    SETDIJ:  cpu time      0.0139: real time      0.0140
     EDDAV:  cpu time    205.6060: real time    207.2330
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time     15.4211: real time     15.5330
    MIXING:  cpu time      0.1391: real time      0.1405
    --------------------------------------------
      LOOP:  cpu time    224.0318: real time    225.7890

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) :-0.2148036E-04  (-0.1692573E-06)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4354050 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.258719      0.000000     -0.595627 electrons x Angstroem
 Tr[quadrupol]     -3950.961520

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.101282 eV
 added-field ion interaction         28.337572 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63696E-02    rms(broyden)= 0.63696E-02
  rms(prec ) = 0.80262E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8150
  2.0461  2.0461  1.2236  0.9088  0.9088  0.5904  0.5904  0.2868  0.2868  0.7193
  0.5362  0.5362  0.2668  0.4644

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       173.07333580
  Ewald energy   TEWEN  =    412562.76752696
  -Hartree energ DENC   =   -424176.11843024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.50178565
  PAW double counting   =     28861.19685080   -28927.78580099
  entropy T*S    EENTRO =        -0.01479464
  eigenvalues    EBANDS =     -3844.04877762
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.34780243 eV

  energy without entropy =     -636.33300778  energy(sigma->0) =     -636.34040511


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




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


    POTLOK:  cpu time      2.8480: real time      2.8686
    SETDIJ:  cpu time      0.0137: real time      0.0140
     EDDAV:  cpu time    214.4154: real time    216.1297
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time     15.2855: real time     15.3875
    MIXING:  cpu time      0.1456: real time      0.1466
    --------------------------------------------
      LOOP:  cpu time    232.7109: real time    234.5490

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.5812533E-05  (-0.8508694E-07)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4350183 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.259093      0.000000     -0.595804 electrons x Angstroem
 Tr[quadrupol]     -3950.998644

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.101343 eV
 added-field ion interaction         28.345989 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44311E-02    rms(broyden)= 0.44311E-02
  rms(prec ) = 0.55740E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9400
  2.7363  2.7363  1.3773  0.9588  0.9588  0.8028  0.8028  0.5936  0.5936  0.2868
  0.2868  0.6397  0.5300  0.5300  0.2668

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       173.08169220
  Ewald energy   TEWEN  =    412562.76752696
  -Hartree energ DENC   =   -424176.12893323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.50168354
  PAW double counting   =     28861.20017228   -28927.78904991
  entropy T*S    EENTRO =        -0.01504668
  eigenvalues    EBANDS =     -3844.04635525
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.34780824 eV

  energy without entropy =     -636.33276156  energy(sigma->0) =     -636.34028490


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




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


    POTLOK:  cpu time      2.8557: real time      2.8732
    SETDIJ:  cpu time      0.0138: real time      0.0138
     EDDAV:  cpu time    238.0424: real time    239.9498
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time     15.3164: real time     15.4230
    MIXING:  cpu time      0.1533: real time      0.1549
    --------------------------------------------
      LOOP:  cpu time    256.3842: real time    258.4172

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.1945348E-04  (-0.2391154E-06)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4339310 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.259551      0.000000     -0.596020 electrons x Angstroem
 Tr[quadrupol]     -3951.036387

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.101416 eV
 added-field ion interaction         28.356298 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15565E-02    rms(broyden)= 0.15564E-02
  rms(prec ) = 0.19821E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9655
  2.8585  2.8585  1.4131  1.0801  1.0801  0.8497  0.8497  0.5924  0.5924  0.2868
  0.2868  0.7577  0.5327  0.5327  0.6100  0.2668

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       173.09192789
  Ewald energy   TEWEN  =    412562.76752696
  -Hartree energ DENC   =   -424176.14202119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.50184003
  PAW double counting   =     28861.21806425   -28927.80683657
  entropy T*S    EENTRO =        -0.01572374
  eigenvalues    EBANDS =     -3844.04310717
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.34782769 eV

  energy without entropy =     -636.33210395  energy(sigma->0) =     -636.33996582


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




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


    POTLOK:  cpu time      2.8584: real time      2.8760
    SETDIJ:  cpu time      0.0142: real time      0.0142
     EDDAV:  cpu time    219.9685: real time    221.7825
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time     15.3554: real time     15.4532
    MIXING:  cpu time      0.1555: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time    238.3552: real time    240.2858

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.3498327E-04  (-0.1578092E-06)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4343026 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.259074      0.000000     -0.595794 electrons x Angstroem
 Tr[quadrupol]     -3951.019839

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.101340 eV
 added-field ion interaction         28.345551 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19611E-03    rms(broyden)= 0.19611E-03
  rms(prec ) = 0.25488E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9687
  2.8798  2.8798  1.3559  1.3559  0.8717  0.8717  0.8459  0.8459  0.8482  0.5924
  0.5924  0.2868  0.2868  0.6242  0.5319  0.5319  0.2668

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       173.08125812
  Ewald energy   TEWEN  =    412562.76752696
  -Hartree energ DENC   =   -424176.13546885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.50209012
  PAW double counting   =     28861.22945354   -28927.81824048
  entropy T*S    EENTRO =        -0.01551946
  eigenvalues    EBANDS =     -3844.03939450
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.34779271 eV

  energy without entropy =     -636.33227325  energy(sigma->0) =     -636.34003298


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




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


    POTLOK:  cpu time      2.8575: real time      2.8742
    SETDIJ:  cpu time      0.0139: real time      0.0139
     EDDAV:  cpu time    218.6757: real time    220.4375
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time     15.2889: real time     15.3875
    MIXING:  cpu time      0.1634: real time      0.1642
    --------------------------------------------
      LOOP:  cpu time    237.0018: real time    238.8797

 eigenvalue-minimisations  :  2864
 total energy-change (2. order) :-0.1498841E-04  (-0.2216577E-07)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4340395 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.259262      0.000000     -0.595883 electrons x Angstroem
 Tr[quadrupol]     -3951.035417

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.101370 eV
 added-field ion interaction         28.349781 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13457E-02    rms(broyden)= 0.13456E-02
  rms(prec ) = 0.17150E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0347
  3.2276  3.2276  1.5949  1.5949  1.0010  1.0010  0.8567  0.8567  0.5927  0.5927
  0.2868  0.2868  0.8920  0.2668  0.5322  0.5322  0.7132  0.5689

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       173.08545737
  Ewald energy   TEWEN  =    412562.76752696
  -Hartree energ DENC   =   -424176.14431246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.50215963
  PAW double counting   =     28861.23839805   -28927.82720086
  entropy T*S    EENTRO =        -0.01567144
  eigenvalues    EBANDS =     -3844.03466679
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.34780770 eV

  energy without entropy =     -636.33213625  energy(sigma->0) =     -636.33997198


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




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


    POTLOK:  cpu time      2.8631: real time      2.8807
    SETDIJ:  cpu time      0.0138: real time      0.0138
     EDDAV:  cpu time    207.6593: real time    209.3781
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time     15.2814: real time     15.3830
    MIXING:  cpu time      0.1683: real time      0.1695
    --------------------------------------------
      LOOP:  cpu time    225.9884: real time    227.8276

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) : 0.9155388E-05  (-0.2816336E-07)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4341519 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.259133      0.000000     -0.595823 electrons x Angstroem
 Tr[quadrupol]     -3951.048844

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.101349 eV
 added-field ion interaction         28.346892 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82205E-03    rms(broyden)= 0.82205E-03
  rms(prec ) = 0.10604E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0480
  3.1727  3.1727  1.7845  1.7845  1.0084  1.0084  0.8464  0.8464  0.5926  0.5926
  0.2868  0.2868  0.9519  0.9519  0.2668  0.5323  0.5323  0.7139  0.5809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       173.08258881
  Ewald energy   TEWEN  =    412562.76752696
  -Hartree energ DENC   =   -424176.15107808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.50234218
  PAW double counting   =     28861.25203039   -28927.84087415
  entropy T*S    EENTRO =        -0.01560158
  eigenvalues    EBANDS =     -3844.02523492
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.34779854 eV

  energy without entropy =     -636.33219696  energy(sigma->0) =     -636.33999775


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




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


    POTLOK:  cpu time      2.8623: real time      2.8771
    SETDIJ:  cpu time      0.0139: real time      0.0139
     EDDAV:  cpu time    217.9936: real time    219.7157
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time     15.2686: real time     15.3609
    MIXING:  cpu time      0.1779: real time      0.1791
    --------------------------------------------
      LOOP:  cpu time    236.3188: real time    238.1493

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) : 0.2851364E-05  (-0.2001970E-07)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4343266 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.259097      0.000000     -0.595805 electrons x Angstroem
 Tr[quadrupol]     -3951.069785

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.101343 eV
 added-field ion interaction         28.346069 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20288E-03    rms(broyden)= 0.20286E-03
  rms(prec ) = 0.27235E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0448
  3.1885  3.1885  1.8910  1.8910  1.0807  1.0807  0.8629  0.8629  0.9201  0.9201
  0.5926  0.5926  0.2868  0.2868  0.2668  0.5323  0.5323  0.6545  0.6545  0.6109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       173.08177215
  Ewald energy   TEWEN  =    412562.76752696
  -Hartree energ DENC   =   -424176.15915512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.50238842
  PAW double counting   =     28861.26379603   -28927.85266484
  entropy T*S    EENTRO =        -0.01549327
  eigenvalues    EBANDS =     -3844.01646788
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.34779569 eV

  energy without entropy =     -636.33230242  energy(sigma->0) =     -636.34004906


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




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


    POTLOK:  cpu time      2.8675: real time      2.8832
    SETDIJ:  cpu time      0.0138: real time      0.0139
     EDDAV:  cpu time    211.8170: real time    213.5214
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time     15.2673: real time     15.3572
    MIXING:  cpu time      0.1827: real time      0.1840
    --------------------------------------------
      LOOP:  cpu time    230.1516: real time    231.9631

 eigenvalue-minimisations  :  2720
 total energy-change (2. order) : 0.1694585E-05  (-0.1501865E-07)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4345492 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.259043      0.000000     -0.595780 electrons x Angstroem
 Tr[quadrupol]     -3951.093196

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.101335 eV
 added-field ion interaction         28.344851 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14162E-02    rms(broyden)= 0.14162E-02
  rms(prec ) = 0.17846E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1924
  4.6517  2.9873  2.9873  2.2142  1.2534  1.2534  0.9703  0.9703  0.8544  0.8544
  0.5926  0.5926  0.2868  0.2868  0.8388  0.8388  0.2668  0.5323  0.5323  0.6990
  0.5776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       173.08056244
  Ewald energy   TEWEN  =    412562.76752696
  -Hartree energ DENC   =   -424176.16695967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.50235884
  PAW double counting   =     28861.27084845   -28927.85973419
  entropy T*S    EENTRO =        -0.01535599
  eigenvalues    EBANDS =     -3844.00754268
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.34779400 eV

  energy without entropy =     -636.33243800  energy(sigma->0) =     -636.34011600


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




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


    POTLOK:  cpu time      2.8718: real time      2.8867
    SETDIJ:  cpu time      0.0139: real time      0.0140
     EDDAV:  cpu time    210.1422: real time    211.8218
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time     15.3592: real time     15.4538
    MIXING:  cpu time      0.1935: real time      0.1948
    --------------------------------------------
      LOOP:  cpu time    228.5820: real time    230.3724

 eigenvalue-minimisations  :  2656
 total energy-change (2. order) :-0.1168070E-04  (-0.2749825E-07)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4345234 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.259204      0.000000     -0.595856 electrons x Angstroem
 Tr[quadrupol]     -3951.141729

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.101360 eV
 added-field ion interaction         28.348483 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14012E-02    rms(broyden)= 0.14012E-02
  rms(prec ) = 0.17670E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2427
  6.0426  2.7469  2.7469  2.0939  1.6475  1.6475  0.8597  0.8597  0.9282  0.9282
  0.2868  0.2868  0.5926  0.5926  0.8881  0.8881  0.2668  0.5323  0.5323  0.7002
  0.7002  0.5717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       173.08416858
  Ewald energy   TEWEN  =    412562.76752696
  -Hartree energ DENC   =   -424176.18574567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.50229133
  PAW double counting   =     28861.27639397   -28927.86528764
  entropy T*S    EENTRO =        -0.01536679
  eigenvalues    EBANDS =     -3843.99228827
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.34780568 eV

  energy without entropy =     -636.33243889  energy(sigma->0) =     -636.34012228


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




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


    POTLOK:  cpu time      2.8803: real time      2.8984
    SETDIJ:  cpu time      0.0138: real time      0.0139
     EDDAV:  cpu time    215.8988: real time    217.6417
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time     15.2888: real time     15.3796
    MIXING:  cpu time      0.1993: real time      0.2006
    --------------------------------------------
      LOOP:  cpu time    234.2836: real time    236.1368

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) :-0.9051939E-05  (-0.3574890E-07)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4344071 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.259339      0.000000     -0.595920 electrons x Angstroem
 Tr[quadrupol]     -3951.183918

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.101382 eV
 added-field ion interaction         28.351516 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81698E-03    rms(broyden)= 0.81698E-03
  rms(prec ) = 0.10313E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2662
  6.9539  2.7333  2.7333  2.0322  2.0322  1.5298  0.2868  0.2868  0.5926  0.5926
  0.8583  0.8583  0.9304  0.9304  0.9516  0.9516  0.2668  0.5323  0.5323  0.7148
  0.7148  0.5542  0.5542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       173.08717971
  Ewald energy   TEWEN  =    412562.76752696
  -Hartree energ DENC   =   -424176.20256938
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.50224896
  PAW double counting   =     28861.27671342   -28927.86559674
  entropy T*S    EENTRO =        -0.01543695
  eigenvalues    EBANDS =     -3843.97838256
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.34781473 eV

  energy without entropy =     -636.33237778  energy(sigma->0) =     -636.34009625


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




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


    POTLOK:  cpu time      2.8683: real time      2.8883
    SETDIJ:  cpu time      0.0140: real time      0.0141
     EDDAV:  cpu time    204.8031: real time    206.4508
       DOS:  cpu time      0.0016: real time      0.0018
    CHARGE:  cpu time     15.3178: real time     15.4163
    MIXING:  cpu time      0.2094: real time      0.2104
    --------------------------------------------
      LOOP:  cpu time    223.2143: real time    224.9818

 eigenvalue-minimisations  :  2624
 total energy-change (2. order) :-0.4019232E-05  (-0.2260123E-07)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4343530 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.259390      0.000000     -0.595944 electrons x Angstroem
 Tr[quadrupol]     -3951.208949

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.101390 eV
 added-field ion interaction         28.352664 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52620E-03    rms(broyden)= 0.52620E-03
  rms(prec ) = 0.66564E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2839
  7.5650  2.7503  2.7503  1.9854  1.7796  1.7796  0.2868  0.2868  0.5926  0.5926
  0.9289  0.9289  0.8450  0.8450  0.8623  0.8623  0.9332  0.9332  0.2668  0.5323
  0.5323  0.7174  0.6857  0.5715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       173.08831995
  Ewald energy   TEWEN  =    412562.76752696
  -Hartree energ DENC   =   -424176.21345139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.50223144
  PAW double counting   =     28861.27136565   -28927.86023619
  entropy T*S    EENTRO =        -0.01547025
  eigenvalues    EBANDS =     -3843.96860677
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.34781875 eV

  energy without entropy =     -636.33234850  energy(sigma->0) =     -636.34008362


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




--------------------------------------- Iteration      1(  26)  ---------------------------------------


    POTLOK:  cpu time      2.8759: real time      2.8914
    SETDIJ:  cpu time      0.0138: real time      0.0138
     EDDAV:  cpu time    214.8423: real time    216.6673
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time     15.2598: real time     15.3479
    MIXING:  cpu time      0.2174: real time      0.2186
    --------------------------------------------
      LOOP:  cpu time    233.2119: real time    235.1419

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.2401179E-05  (-0.8904182E-08)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4343316 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.259418      0.000000     -0.595957 electrons x Angstroem
 Tr[quadrupol]     -3951.222787

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.101395 eV
 added-field ion interaction         28.353308 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40962E-03    rms(broyden)= 0.40962E-03
  rms(prec ) = 0.51850E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3633
  8.7731  2.6915  2.6915  2.4542  1.8139  1.8139  1.3093  1.3093  0.2868  0.2868
  0.5926  0.5926  0.8599  0.8599  0.9185  0.9185  0.9576  0.9576  0.2668  0.5323
  0.5323  0.7329  0.7329  0.5750  0.6234

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       173.08895889
  Ewald energy   TEWEN  =    412562.76752696
  -Hartree energ DENC   =   -424176.21984437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.50222620
  PAW double counting   =     28861.27150243   -28927.86036217
  entropy T*S    EENTRO =        -0.01548441
  eigenvalues    EBANDS =     -3843.96284651
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.34782115 eV

  energy without entropy =     -636.33233674  energy(sigma->0) =     -636.34007894


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




--------------------------------------- Iteration      1(  27)  ---------------------------------------


    POTLOK:  cpu time      2.8730: real time      2.8919
    SETDIJ:  cpu time      0.0138: real time      0.0138
     EDDAV:  cpu time    202.3922: real time    204.0563
       DOS:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time    205.2821: real time    206.9651

 eigenvalue-minimisations  :  2556
 total energy-change (2. order) : 0.1024782E-06  (-0.8102345E-08)
 number of electron     320.0000006 magnetization 
 augmentation part        9.4343316 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.259406      0.000000     -0.595952 electrons x Angstroem
 Tr[quadrupol]     -3951.241039

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.101393 eV
 added-field ion interaction         28.353024 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       173.08867728
  Ewald energy   TEWEN  =    412562.76752696
  -Hartree energ DENC   =   -424176.22897535
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.50223305
  PAW double counting   =     28861.26868594   -28927.85753664
  entropy T*S    EENTRO =        -0.01548662
  eigenvalues    EBANDS =     -3843.95344753
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.34782105 eV

  energy without entropy =     -636.33233443  energy(sigma->0) =     -636.34007774


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -62.8999       2 -62.5410       3 -61.7839       4 -57.5188       5 -60.3555
       6 -57.9940       7 -58.7020       8 -58.4656       9 -59.1743      10 -57.7570
      11 -62.0112      12 -58.9381      13 -59.6468      14 -60.8276      15 -61.5334
      16 -59.4106      17 -60.1192      18 -59.8829      19 -60.5912      20 -61.2984
      21 -57.0519      22 -58.2294      23 -56.0485      24 -55.9583      25 -62.9859
      26 -57.2885      27 -56.5953      28 -61.0650      29 -56.3896      30 -56.7919
      31 -62.2246      32 -55.7957      33 -40.1341      34 -39.5474      35 -42.7268
      36 -43.4355      37 -47.1041      38 -39.6656      39 -43.1992      40 -43.9078
      41 -45.3189      42 -44.6156      43 -47.0272      44 -45.9952      45 -42.9630
      46 -46.2989      47 -41.0765      48 -45.5761      49 -40.3819      50 -40.8363
      51 -41.5453      52 -44.1443      53 -43.6716      54 -41.3088      55 -42.0182
      56 -40.5900      57 -44.8540      58 -39.8116      59 -41.7824      60 -42.4906
      61 -45.8190      62 -45.0886      63 -42.2543      64 -44.3800      65 -75.3728
      66 -75.1200      67 -75.5972      68 -75.8057      69 -76.1610      70 -74.8851
      71 -74.6522      72 -72.7613      73 -74.1781      74 -69.4705      75 -69.5402
      76 -69.6377      77 -69.9732      78 -70.1829      79 -70.3809      80 -70.6381
      81 -70.8753      82 -71.1060      83 -71.3439      84 -71.5809      85 -71.8164
      86 -72.0526      87 -72.2890      88 -72.5251      89 -76.3847      90 -72.9975
      91 -73.2338      92 -73.4699      93 -73.7062      94 -73.9424      95 -74.4146
      96 -76.4745
 
 
 
 E-fermi :  -4.1929     XC(G=0):  -3.3583     alpha+bet : -2.0946

 Fermi energy:        -4.1928548501

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.6162      2.00000
      2     -25.5392      2.00000
      3     -25.3125      2.00000
      4     -24.9544      2.00000
      5     -24.7396      2.00000
      6     -24.5159      2.00000
      7     -24.2648      2.00000
      8     -24.0291      2.00000
      9     -23.7961      2.00000
     10     -23.5586      2.00000
     11     -23.3221      2.00000
     12     -23.0864      2.00000
     13     -22.8502      2.00000
     14     -22.6139      2.00000
     15     -22.3777      2.00000
     16     -22.1415      2.00000
     17     -21.9053      2.00000
     18     -21.6691      2.00000
     19     -21.4330      2.00000
     20     -21.1966      2.00000
     21     -20.9603      2.00000
     22     -20.7249      2.00000
     23     -20.4878      2.00000
     24     -20.2499      2.00000
     25     -20.0196      2.00000
     26     -19.7819      2.00000
     27     -19.5239      2.00000
     28     -19.3264      2.00000
     29     -19.1172      2.00000
     30     -18.7481      2.00000
     31     -18.6700      2.00000
     32     -18.5228      2.00000
     33     -17.3607      2.00000
     34     -17.2677      2.00000
     35     -16.8289      2.00000
     36     -16.5435      2.00000
     37     -16.3324      2.00000
     38     -16.0888      2.00000
     39     -15.8425      2.00000
     40     -15.6091      2.00000
     41     -15.3724      2.00000
     42     -15.1353      2.00000
     43     -14.8994      2.00000
     44     -14.6634      2.00000
     45     -14.4271      2.00000
     46     -14.1909      2.00000
     47     -13.9548      2.00000
     48     -13.7185      2.00000
     49     -13.4823      2.00000
     50     -13.2461      2.00000
     51     -13.0099      2.00000
     52     -12.7737      2.00000
     53     -12.5374      2.00000
     54     -12.3016      2.00000
     55     -12.2641      2.00000
     56     -12.0761      2.00000
     57     -12.0650      2.00000
     58     -11.8281      2.00000
     59     -11.8103      2.00000
     60     -11.7876      2.00000
     61     -11.5940      2.00000
     62     -11.5865      2.00000
     63     -11.5245      2.00000
     64     -11.4435      2.00000
     65     -11.4078      2.00000
     66     -11.3579      2.00000
     67     -11.2899      2.00000
     68     -11.2177      2.00000
     69     -11.1988      2.00000
     70     -11.1112      2.00000
     71     -10.9761      2.00000
     72     -10.9705      2.00000
     73     -10.8899      2.00000
     74     -10.8782      2.00000
     75     -10.7363      2.00000
     76     -10.7009      2.00000
     77     -10.6536      2.00000
     78     -10.6342      2.00000
     79     -10.4924      2.00000
     80     -10.4759      2.00000
     81     -10.4094      2.00000
     82     -10.3524      2.00000
     83     -10.2566      2.00000
     84     -10.2357      2.00000
     85     -10.1644      2.00000
     86     -10.1248      2.00000
     87     -10.0206      2.00000
     88      -9.9939      2.00000
     89      -9.9530      2.00000
     90      -9.9253      2.00000
     91      -9.7836      2.00000
     92      -9.7593      2.00000
     93      -9.6915      2.00000
     94      -9.5475      2.00000
     95      -9.5235      2.00000
     96      -9.4549      2.00000
     97      -9.3115      2.00000
     98      -9.2866      2.00000
     99      -9.2182      2.00000
    100      -9.0752      2.00000
    101      -9.0506      2.00000
    102      -8.9823      2.00000
    103      -8.8390      2.00000
    104      -8.8145      2.00000
    105      -8.7461      2.00000
    106      -8.6029      2.00000
    107      -8.5782      2.00000
    108      -8.5098      2.00000
    109      -8.3667      2.00000
    110      -8.3421      2.00000
    111      -8.2737      2.00000
    112      -8.1304      2.00000
    113      -8.1059      2.00000
    114      -8.0375      2.00000
    115      -7.8942      2.00000
    116      -7.8696      2.00000
    117      -7.8013      2.00000
    118      -7.6581      2.00000
    119      -7.6335      2.00000
    120      -7.5650      2.00000
    121      -7.4219      2.00000
    122      -7.3972      2.00000
    123      -7.3289      2.00000
    124      -7.1854      2.00000
    125      -7.1609      2.00000
    126      -7.0926      2.00000
    127      -6.9494      2.00000
    128      -6.9249      2.00000
    129      -6.8562      2.00000
    130      -6.7138      2.00000
    131      -6.6889      2.00000
    132      -6.6198      2.00000
    133      -6.4745      2.00000
    134      -6.4517      2.00000
    135      -6.3835      2.00000
    136      -6.2393      2.00000
    137      -6.2163      2.00000
    138      -6.1427      2.00000
    139      -6.0021      2.00000
    140      -5.9823      2.00000
    141      -5.9058      2.00000
    142      -5.7521      2.00000
    143      -5.7395      2.00000
    144      -5.6618      2.00000
    145      -5.5031      2.00000
    146      -5.5014      2.00000
    147      -5.3934      2.00000
    148      -5.2779      2.00000
    149      -5.2697      2.00000
    150      -5.1501      2.00000
    151      -5.0194      2.00000
    152      -4.9527      2.00000
    153      -4.7980      2.00000
    154      -4.6816      2.00000
    155      -4.6499      2.00000
    156      -4.4827      2.00000
    157      -4.3606      2.00000
    158      -4.3382      2.00000
    159      -4.2506      1.99347
    160      -4.2304      1.92300
    161      -4.1760      0.42604
    162      -4.1613      0.13671
    163      -3.8689      0.00000
    164      -3.6964      0.00000
    165      -3.5869      0.00000
    166      -3.4360      0.00000
    167      -3.3575      0.00000
    168      -3.2376      0.00000
    169      -3.1237      0.00000
    170      -3.0628      0.00000
    171      -2.7882      0.00000
    172      -2.7616      0.00000
    173      -2.7076      0.00000
    174      -2.5242      0.00000
    175      -2.5159      0.00000
    176      -2.4718      0.00000
    177      -2.4715      0.00000
    178      -2.4608      0.00000
    179      -2.2613      0.00000
    180      -2.2150      0.00000
    181      -2.1652      0.00000
    182      -2.0076      0.00000
    183      -2.0055      0.00000
    184      -1.8980      0.00000
    185      -1.7617      0.00000
    186      -1.7425      0.00000
    187      -1.5901      0.00000
    188      -1.5733      0.00000
    189      -1.5194      0.00000
    190      -1.5008      0.00000
    191      -1.4090      0.00000
    192      -1.2885      0.00000
    193      -1.2798      0.00000
    194      -1.2576      0.00000
    195      -1.1070      0.00000
    196      -1.0424      0.00000
    197      -1.0221      0.00000
    198      -0.8056      0.00000
    199      -0.7937      0.00000
    200      -0.7732      0.00000
    201      -0.7041      0.00000
    202      -0.5691      0.00000
    203      -0.5562      0.00000
    204      -0.4575      0.00000
    205      -0.3328      0.00000
    206      -0.3197      0.00000
    207      -0.1487      0.00000
    208      -0.0966      0.00000
    209      -0.0848      0.00000
    210      -0.0427      0.00000
    211       0.0750      0.00000
    212       0.1396      0.00000

 k-point     2 :       0.2000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -25.6152      2.00000
      2     -25.5405      2.00000
      3     -25.3123      2.00000
      4     -24.9543      2.00000
      5     -24.7397      2.00000
      6     -24.5159      2.00000
      7     -24.2648      2.00000
      8     -24.0291      2.00000
      9     -23.7961      2.00000
     10     -23.5586      2.00000
     11     -23.3221      2.00000
     12     -23.0864      2.00000
     13     -22.8502      2.00000
     14     -22.6139      2.00000
     15     -22.3777      2.00000
     16     -22.1415      2.00000
     17     -21.9053      2.00000
     18     -21.6691      2.00000
     19     -21.4330      2.00000
     20     -21.1966      2.00000
     21     -20.9603      2.00000
     22     -20.7249      2.00000
     23     -20.4878      2.00000
     24     -20.2499      2.00000
     25     -20.0196      2.00000
     26     -19.7819      2.00000
     27     -19.5239      2.00000
     28     -19.3265      2.00000
     29     -19.1171      2.00000
     30     -18.7479      2.00000
     31     -18.6706      2.00000
     32     -18.5224      2.00000
     33     -17.3604      2.00000
     34     -17.2674      2.00000
     35     -16.8295      2.00000
     36     -16.5436      2.00000
     37     -16.3323      2.00000
     38     -16.0890      2.00000
     39     -15.8425      2.00000
     40     -15.6090      2.00000
     41     -15.3725      2.00000
     42     -15.1353      2.00000
     43     -14.8994      2.00000
     44     -14.6634      2.00000
     45     -14.4271      2.00000
     46     -14.1910      2.00000
     47     -13.9548      2.00000
     48     -13.7186      2.00000
     49     -13.4824      2.00000
     50     -13.2462      2.00000
     51     -13.0100      2.00000
     52     -12.7737      2.00000
     53     -12.5375      2.00000
     54     -12.3016      2.00000
     55     -12.2614      2.00000
     56     -12.0949      2.00000
     57     -12.0651      2.00000
     58     -11.8282      2.00000
     59     -11.7977      2.00000
     60     -11.7665      2.00000
     61     -11.5940      2.00000
     62     -11.5866      2.00000
     63     -11.5144      2.00000
     64     -11.4822      2.00000
     65     -11.4130      2.00000
     66     -11.3580      2.00000
     67     -11.2638      2.00000
     68     -11.2266      2.00000
     69     -11.1967      2.00000
     70     -11.1112      2.00000
     71     -10.9777      2.00000
     72     -10.9683      2.00000
     73     -10.8898      2.00000
     74     -10.8752      2.00000
     75     -10.7377      2.00000
     76     -10.7072      2.00000
     77     -10.6542      2.00000
     78     -10.6345      2.00000
     79     -10.4948      2.00000
     80     -10.4729      2.00000
     81     -10.4072      2.00000
     82     -10.3532      2.00000
     83     -10.2584      2.00000
     84     -10.2347      2.00000
     85     -10.1622      2.00000
     86     -10.1231      2.00000
     87     -10.0222      2.00000
     88      -9.9947      2.00000
     89      -9.9533      2.00000
     90      -9.9238      2.00000
     91      -9.7854      2.00000
     92      -9.7589      2.00000
     93      -9.6897      2.00000
     94      -9.5492      2.00000
     95      -9.5231      2.00000
     96      -9.4531      2.00000
     97      -9.3132      2.00000
     98      -9.2865      2.00000
     99      -9.2164      2.00000
    100      -9.0769      2.00000
    101      -9.0503      2.00000
    102      -8.9805      2.00000
    103      -8.8407      2.00000
    104      -8.8143      2.00000
    105      -8.7443      2.00000
    106      -8.6045      2.00000
    107      -8.5780      2.00000
    108      -8.5081      2.00000
    109      -8.3683      2.00000
    110      -8.3418      2.00000
    111      -8.2719      2.00000
    112      -8.1321      2.00000
    113      -8.1056      2.00000
    114      -8.0357      2.00000
    115      -7.8959      2.00000
    116      -7.8694      2.00000
    117      -7.7995      2.00000
    118      -7.6598      2.00000
    119      -7.6332      2.00000
    120      -7.5633      2.00000
    121      -7.4235      2.00000
    122      -7.3970      2.00000
    123      -7.3271      2.00000
    124      -7.1871      2.00000
    125      -7.1607      2.00000
    126      -7.0908      2.00000
    127      -6.9511      2.00000
    128      -6.9247      2.00000
    129      -6.8544      2.00000
    130      -6.7152      2.00000
    131      -6.6885      2.00000
    132      -6.6183      2.00000
    133      -6.4765      2.00000
    134      -6.4516      2.00000
    135      -6.3815      2.00000
    136      -6.2411      2.00000
    137      -6.2163      2.00000
    138      -6.1417      2.00000
    139      -6.0034      2.00000
    140      -5.9815      2.00000
    141      -5.9048      2.00000
    142      -5.7530      2.00000
    143      -5.7393      2.00000
    144      -5.6626      2.00000
    145      -5.5045      2.00000
    146      -5.5036      2.00000
    147      -5.3918      2.00000
    148      -5.2754      2.00000
    149      -5.2616      2.00000
    150      -5.1552      2.00000
    151      -5.0183      2.00000
    152      -4.9526      2.00000
    153      -4.7958      2.00000
    154      -4.6885      2.00000
    155      -4.6523      2.00000
    156      -4.4734      2.00000
    157      -4.3696      2.00000
    158      -4.3311      2.00000
    159      -4.2507      1.99365
    160      -4.2310      1.92809
    161      -4.2017      1.32287
    162      -4.1074      0.00006
    163      -3.9096      0.00000
    164      -3.6390      0.00000
    165      -3.6333      0.00000
    166      -3.4061      0.00000
    167      -3.3617      0.00000
    168      -3.1975      0.00000
    169      -3.1352      0.00000
    170      -3.0851      0.00000
    171      -3.0041      0.00000
    172      -2.7724      0.00000
    173      -2.7670      0.00000
    174      -2.6854      0.00000
    175      -2.5616      0.00000
    176      -2.5064      0.00000
    177      -2.4850      0.00000
    178      -2.2600      0.00000
    179      -2.2358      0.00000
    180      -2.1843      0.00000
    181      -2.0909      0.00000
    182      -2.0017      0.00000
    183      -1.9783      0.00000
    184      -1.8908      0.00000
    185      -1.7570      0.00000
    186      -1.7316      0.00000
    187      -1.7219      0.00000
    188      -1.6728      0.00000
    189      -1.5177      0.00000
    190      -1.4922      0.00000
    191      -1.3394      0.00000
    192      -1.2785      0.00000
    193      -1.2566      0.00000
    194      -1.1078      0.00000
    195      -1.0411      0.00000
    196      -1.0202      0.00000
    197      -0.8481      0.00000
    198      -0.8047      0.00000
    199      -0.7853      0.00000
    200      -0.6674      0.00000
    201      -0.5982      0.00000
    202      -0.5683      0.00000
    203      -0.5485      0.00000
    204      -0.4133      0.00000
    205      -0.3321      0.00000
    206      -0.3122      0.00000
    207      -0.0959      0.00000
    208      -0.0819      0.00000
    209      -0.0596      0.00000
    210       0.0103      0.00000
    211       0.1403      0.00000
    212       0.1435      0.00000

 k-point     3 :       0.4000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -25.6135      2.00000
      2     -25.5425      2.00000
      3     -25.3119      2.00000
      4     -24.9543      2.00000
      5     -24.7398      2.00000
      6     -24.5159      2.00000
      7     -24.2648      2.00000
      8     -24.0291      2.00000
      9     -23.7961      2.00000
     10     -23.5586      2.00000
     11     -23.3221      2.00000
     12     -23.0864      2.00000
     13     -22.8502      2.00000
     14     -22.6139      2.00000
     15     -22.3777      2.00000
     16     -22.1415      2.00000
     17     -21.9053      2.00000
     18     -21.6691      2.00000
     19     -21.4330      2.00000
     20     -21.1966      2.00000
     21     -20.9603      2.00000
     22     -20.7249      2.00000
     23     -20.4878      2.00000
     24     -20.2499      2.00000
     25     -20.0196      2.00000
     26     -19.7819      2.00000
     27     -19.5239      2.00000
     28     -19.3266      2.00000
     29     -19.1169      2.00000
     30     -18.7476      2.00000
     31     -18.6715      2.00000
     32     -18.5217      2.00000
     33     -17.3598      2.00000
     34     -17.2670      2.00000
     35     -16.8304      2.00000
     36     -16.5438      2.00000
     37     -16.3322      2.00000
     38     -16.0893      2.00000
     39     -15.8426      2.00000
     40     -15.6090      2.00000
     41     -15.3726      2.00000
     42     -15.1354      2.00000
     43     -14.8995      2.00000
     44     -14.6635      2.00000
     45     -14.4272      2.00000
     46     -14.1910      2.00000
     47     -13.9549      2.00000
     48     -13.7187      2.00000
     49     -13.4824      2.00000
     50     -13.2462      2.00000
     51     -13.0100      2.00000
     52     -12.7738      2.00000
     53     -12.5375      2.00000
     54     -12.3017      2.00000
     55     -12.2535      2.00000
     56     -12.1275      2.00000
     57     -12.0652      2.00000
     58     -11.8282      2.00000
     59     -11.7725      2.00000
     60     -11.7279      2.00000
     61     -11.5940      2.00000
     62     -11.5885      2.00000
     63     -11.5375      2.00000
     64     -11.4973      2.00000
     65     -11.4280      2.00000
     66     -11.3582      2.00000
     67     -11.2388      2.00000
     68     -11.2331      2.00000
     69     -11.1943      2.00000
     70     -11.1113      2.00000
     71     -10.9817      2.00000
     72     -10.9658      2.00000
     73     -10.8896      2.00000
     74     -10.8673      2.00000
     75     -10.7395      2.00000
     76     -10.7169      2.00000
     77     -10.6552      2.00000
     78     -10.6359      2.00000
     79     -10.4996      2.00000
     80     -10.4683      2.00000
     81     -10.4033      2.00000
     82     -10.3545      2.00000
     83     -10.2612      2.00000
     84     -10.2333      2.00000
     85     -10.1586      2.00000
     86     -10.1205      2.00000
     87     -10.0246      2.00000
     88      -9.9958      2.00000
     89      -9.9539      2.00000
     90      -9.9215      2.00000
     91      -9.7882      2.00000
     92      -9.7582      2.00000
     93      -9.6869      2.00000
     94      -9.5520      2.00000
     95      -9.5224      2.00000
     96      -9.4501      2.00000
     97      -9.3158      2.00000
     98      -9.2863      2.00000
     99      -9.2136      2.00000
    100      -9.0796      2.00000
    101      -9.0500      2.00000
    102      -8.9777      2.00000
    103      -8.8434      2.00000
    104      -8.8139      2.00000
    105      -8.7415      2.00000
    106      -8.6072      2.00000
    107      -8.5777      2.00000
    108      -8.5052      2.00000
    109      -8.3710      2.00000
    110      -8.3415      2.00000
    111      -8.2691      2.00000
    112      -8.1348      2.00000
    113      -8.1053      2.00000
    114      -8.0329      2.00000
    115      -7.8986      2.00000
    116      -7.8691      2.00000
    117      -7.7966      2.00000
    118      -7.6624      2.00000
    119      -7.6329      2.00000
    120      -7.5604      2.00000
    121      -7.4262      2.00000
    122      -7.3966      2.00000
    123      -7.3243      2.00000
    124      -7.1899      2.00000
    125      -7.1604      2.00000
    126      -7.0880      2.00000
    127      -6.9538      2.00000
    128      -6.9244      2.00000
    129      -6.8515      2.00000
    130      -6.7174      2.00000
    131      -6.6880      2.00000
    132      -6.6159      2.00000
    133      -6.4797      2.00000
    134      -6.4513      2.00000
    135      -6.3784      2.00000
    136      -6.2437      2.00000
    137      -6.2164      2.00000
    138      -6.1401      2.00000
    139      -6.0054      2.00000
    140      -5.9802      2.00000
    141      -5.9034      2.00000
    142      -5.7545      2.00000
    143      -5.7391      2.00000
    144      -5.6635      2.00000
    145      -5.5070      2.00000
    146      -5.5066      2.00000
    147      -5.3901      2.00000
    148      -5.2716      2.00000
    149      -5.2482      2.00000
    150      -5.1628      2.00000
    151      -5.0166      2.00000
    152      -4.9528      2.00000
    153      -4.7924      2.00000
    154      -4.6986      2.00000
    155      -4.6561      2.00000
    156      -4.4593      2.00000
    157      -4.3804      2.00000
    158      -4.3236      2.00000
    159      -4.2618      1.99886
    160      -4.2510      1.99389
    161      -4.2322      1.93646
    162      -3.9499      0.00000
    163      -3.9030      0.00000
    164      -3.6884      0.00000
    165      -3.5623      0.00000
    166      -3.5498      0.00000
    167      -3.4014      0.00000
    168      -3.3774      0.00000
    169      -3.1528      0.00000
    170      -3.0260      0.00000
    171      -2.9205      0.00000
    172      -2.8273      0.00000
    173      -2.7751      0.00000
    174      -2.7080      0.00000
    175      -2.6333      0.00000
    176      -2.4815      0.00000
    177      -2.4760      0.00000
    178      -2.4612      0.00000
    179      -2.2562      0.00000
    180      -2.2243      0.00000
    181      -2.1603      0.00000
    182      -1.9954      0.00000
    183      -1.9757      0.00000
    184      -1.9071      0.00000
    185      -1.7489      0.00000
    186      -1.7430      0.00000
    187      -1.7070      0.00000
    188      -1.5194      0.00000
    189      -1.5150      0.00000
    190      -1.4540      0.00000
    191      -1.2766      0.00000
    192      -1.2432      0.00000
    193      -1.1306      0.00000
    194      -1.0391      0.00000
    195      -1.0093      0.00000
    196      -0.8379      0.00000
    197      -0.8357      0.00000
    198      -0.8034      0.00000
    199      -0.7740      0.00000
    200      -0.5672      0.00000
    201      -0.5386      0.00000
    202      -0.3922      0.00000
    203      -0.3308      0.00000
    204      -0.3025      0.00000
    205      -0.2578      0.00000
    206      -0.1074      0.00000
    207      -0.0946      0.00000
    208      -0.0658      0.00000
    209       0.0411      0.00000
    210       0.1415      0.00000
    211       0.1622      0.00000
    212       0.1762      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.6076      2.00000
      2     -25.5420      2.00000
      3     -25.3109      2.00000
      4     -24.9520      2.00000
      5     -24.7380      2.00000
      6     -24.5144      2.00000
      7     -24.2630      2.00000
      8     -24.0274      2.00000
      9     -23.7944      2.00000
     10     -23.5569      2.00000
     11     -23.3204      2.00000
     12     -23.0847      2.00000
     13     -22.8485      2.00000
     14     -22.6122      2.00000
     15     -22.3761      2.00000
     16     -22.1399      2.00000
     17     -21.9036      2.00000
     18     -21.6674      2.00000
     19     -21.4313      2.00000
     20     -21.1949      2.00000
     21     -20.9587      2.00000
     22     -20.7232      2.00000
     23     -20.4861      2.00000
     24     -20.2482      2.00000
     25     -20.0180      2.00000
     26     -19.7803      2.00000
     27     -19.5218      2.00000
     28     -19.3248      2.00000
     29     -19.1162      2.00000
     30     -18.7442      2.00000
     31     -18.6715      2.00000
     32     -18.5236      2.00000
     33     -17.3584      2.00000
     34     -17.2651      2.00000
     35     -16.8253      2.00000
     36     -16.5415      2.00000
     37     -16.3303      2.00000
     38     -16.0868      2.00000
     39     -15.8409      2.00000
     40     -15.6074      2.00000
     41     -15.3708      2.00000
     42     -15.1336      2.00000
     43     -14.8978      2.00000
     44     -14.6617      2.00000
     45     -14.4254      2.00000
     46     -14.1893      2.00000
     47     -13.9531      2.00000
     48     -13.7169      2.00000
     49     -13.4807      2.00000
     50     -13.2445      2.00000
     51     -13.0083      2.00000
     52     -12.7720      2.00000
     53     -12.5358      2.00000
     54     -12.2999      2.00000
     55     -12.2757      2.00000
     56     -12.1047      2.00000
     57     -12.0634      2.00000
     58     -11.8625      2.00000
     59     -11.8265      2.00000
     60     -11.7910      2.00000
     61     -11.6270      2.00000
     62     -11.5923      2.00000
     63     -11.5598      2.00000
     64     -11.4904      2.00000
     65     -11.4440      2.00000
     66     -11.3562      2.00000
     67     -11.2638      2.00000
     68     -11.2261      2.00000
     69     -11.1955      2.00000
     70     -11.1095      2.00000
     71     -11.0045      2.00000
     72     -10.9751      2.00000
     73     -10.8892      2.00000
     74     -10.8883      2.00000
     75     -10.7440      2.00000
     76     -10.7199      2.00000
     77     -10.6567      2.00000
     78     -10.6515      2.00000
     79     -10.4971      2.00000
     80     -10.4832      2.00000
     81     -10.4241      2.00000
     82     -10.3496      2.00000
     83     -10.2609      2.00000
     84     -10.2489      2.00000
     85     -10.1781      2.00000
     86     -10.1225      2.00000
     87     -10.0254      2.00000
     88     -10.0075      2.00000
     89      -9.9518      2.00000
     90      -9.9419      2.00000
     91      -9.7881      2.00000
     92      -9.7709      2.00000
     93      -9.7071      2.00000
     94      -9.5519      2.00000
     95      -9.5357      2.00000
     96      -9.4700      2.00000
     97      -9.3159      2.00000
     98      -9.2991      2.00000
     99      -9.2336      2.00000
    100      -9.0797      2.00000
    101      -9.0628      2.00000
    102      -8.9977      2.00000
    103      -8.8435      2.00000
    104      -8.8267      2.00000
    105      -8.7615      2.00000
    106      -8.6073      2.00000
    107      -8.5905      2.00000
    108      -8.5252      2.00000
    109      -8.3711      2.00000
    110      -8.3543      2.00000
    111      -8.2891      2.00000
    112      -8.1349      2.00000
    113      -8.1181      2.00000
    114      -8.0529      2.00000
    115      -7.8987      2.00000
    116      -7.8819      2.00000
    117      -7.8167      2.00000
    118      -7.6625      2.00000
    119      -7.6457      2.00000
    120      -7.5805      2.00000
    121      -7.4263      2.00000
    122      -7.4095      2.00000
    123      -7.3442      2.00000
    124      -7.1899      2.00000
    125      -7.1732      2.00000
    126      -7.1080      2.00000
    127      -6.9540      2.00000
    128      -6.9372      2.00000
    129      -6.8717      2.00000
    130      -6.7180      2.00000
    131      -6.7007      2.00000
    132      -6.6351      2.00000
    133      -6.4796      2.00000
    134      -6.4640      2.00000
    135      -6.3976      2.00000
    136      -6.2450      2.00000
    137      -6.2286      2.00000
    138      -6.1593      2.00000
    139      -6.0084      2.00000
    140      -5.9917      2.00000
    141      -5.9170      2.00000
    142      -5.7615      2.00000
    143      -5.7499      2.00000
    144      -5.6702      2.00000
    145      -5.5195      2.00000
    146      -5.5165      2.00000
    147      -5.4071      2.00000
    148      -5.2865      2.00000
    149      -5.2632      2.00000
    150      -5.1414      2.00000
    151      -5.0328      2.00000
    152      -4.9526      2.00000
    153      -4.8010      2.00000
    154      -4.7385      2.00000
    155      -4.5848      2.00000
    156      -4.5129      2.00000
    157      -4.3488      2.00000
    158      -4.3254      2.00000
    159      -4.2378      1.96591
    160      -4.2265      1.88745
    161      -4.0868      0.00000
    162      -3.9097      0.00000
    163      -3.8950      0.00000
    164      -3.7108      0.00000
    165      -3.6057      0.00000
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    167      -3.2899      0.00000
    168      -3.1877      0.00000
    169      -2.9938      0.00000
    170      -2.9812      0.00000
    171      -2.8334      0.00000
    172      -2.6736      0.00000
    173      -2.6379      0.00000
    174      -2.4786      0.00000
    175      -2.4247      0.00000
    176      -2.3896      0.00000
    177      -2.2060      0.00000
    178      -2.2056      0.00000
    179      -2.1965      0.00000
    180      -2.1508      0.00000
    181      -2.0908      0.00000
    182      -1.9826      0.00000
    183      -1.9133      0.00000
    184      -1.8582      0.00000
    185      -1.6844      0.00000
    186      -1.6481      0.00000
    187      -1.6154      0.00000
    188      -1.4422      0.00000
    189      -1.3794      0.00000
    190      -1.3285      0.00000
    191      -1.3087      0.00000
    192      -1.2026      0.00000
    193      -1.1500      0.00000
    194      -1.1411      0.00000
    195      -1.0425      0.00000
    196      -0.9645      0.00000
    197      -0.9050      0.00000
    198      -0.8443      0.00000
    199      -0.7283      0.00000
    200      -0.6690      0.00000
    201      -0.5361      0.00000
    202      -0.4920      0.00000
    203      -0.4614      0.00000
    204      -0.4324      0.00000
    205      -0.2559      0.00000
    206      -0.2177      0.00000
    207      -0.1910      0.00000
    208      -0.0196      0.00000
    209       0.0335      0.00000
    210       0.0480      0.00000
    211       0.0791      0.00000
    212       0.1574      0.00000

 k-point     5 :       0.2000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -25.6069      2.00000
      2     -25.5430      2.00000
      3     -25.3108      2.00000
      4     -24.9519      2.00000
      5     -24.7380      2.00000
      6     -24.5144      2.00000
      7     -24.2630      2.00000
      8     -24.0274      2.00000
      9     -23.7944      2.00000
     10     -23.5569      2.00000
     11     -23.3204      2.00000
     12     -23.0847      2.00000
     13     -22.8485      2.00000
     14     -22.6122      2.00000
     15     -22.3761      2.00000
     16     -22.1399      2.00000
     17     -21.9036      2.00000
     18     -21.6674      2.00000
     19     -21.4313      2.00000
     20     -21.1949      2.00000
     21     -20.9587      2.00000
     22     -20.7232      2.00000
     23     -20.4861      2.00000
     24     -20.2482      2.00000
     25     -20.0180      2.00000
     26     -19.7803      2.00000
     27     -19.5218      2.00000
     28     -19.3249      2.00000
     29     -19.1162      2.00000
     30     -18.7440      2.00000
     31     -18.6719      2.00000
     32     -18.5233      2.00000
     33     -17.3576      2.00000
     34     -17.2646      2.00000
     35     -16.8264      2.00000
     36     -16.5419      2.00000
     37     -16.3304      2.00000
     38     -16.0872      2.00000
     39     -15.8409      2.00000
     40     -15.6074      2.00000
     41     -15.3708      2.00000
     42     -15.1337      2.00000
     43     -14.8978      2.00000
     44     -14.6618      2.00000
     45     -14.4255      2.00000
     46     -14.1893      2.00000
     47     -13.9531      2.00000
     48     -13.7169      2.00000
     49     -13.4807      2.00000
     50     -13.2445      2.00000
     51     -13.0083      2.00000
     52     -12.7721      2.00000
     53     -12.5358      2.00000
     54     -12.2999      2.00000
     55     -12.2645      2.00000
     56     -12.1151      2.00000
     57     -12.0634      2.00000
     58     -11.8825      2.00000
     59     -11.8265      2.00000
     60     -11.7622      2.00000
     61     -11.6386      2.00000
     62     -11.5923      2.00000
     63     -11.5536      2.00000
     64     -11.5034      2.00000
     65     -11.4197      2.00000
     66     -11.3563      2.00000
     67     -11.2854      2.00000
     68     -11.2174      2.00000
     69     -11.1884      2.00000
     70     -11.1095      2.00000
     71     -11.0277      2.00000
     72     -10.9624      2.00000
     73     -10.8881      2.00000
     74     -10.8790      2.00000
     75     -10.7625      2.00000
     76     -10.7185      2.00000
     77     -10.6524      2.00000
     78     -10.6403      2.00000
     79     -10.5206      2.00000
     80     -10.4735      2.00000
     81     -10.4101      2.00000
     82     -10.3508      2.00000
     83     -10.2847      2.00000
     84     -10.2379      2.00000
     85     -10.1651      2.00000
     86     -10.1209      2.00000
     87     -10.0464      2.00000
     88     -10.0006      2.00000
     89      -9.9513      2.00000
     90      -9.9277      2.00000
     91      -9.8095      2.00000
     92      -9.7634      2.00000
     93      -9.6930      2.00000
     94      -9.5737      2.00000
     95      -9.5275      2.00000
     96      -9.4562      2.00000
     97      -9.3375      2.00000
     98      -9.2914      2.00000
     99      -9.2198      2.00000
    100      -9.1012      2.00000
    101      -9.0551      2.00000
    102      -8.9838      2.00000
    103      -8.8651      2.00000
    104      -8.8190      2.00000
    105      -8.7476      2.00000
    106      -8.6289      2.00000
    107      -8.5828      2.00000
    108      -8.5114      2.00000
    109      -8.3927      2.00000
    110      -8.3466      2.00000
    111      -8.2752      2.00000
    112      -8.1565      2.00000
    113      -8.1104      2.00000
    114      -8.0390      2.00000
    115      -7.9203      2.00000
    116      -7.8742      2.00000
    117      -7.8028      2.00000
    118      -7.6841      2.00000
    119      -7.6380      2.00000
    120      -7.5666      2.00000
    121      -7.4479      2.00000
    122      -7.4017      2.00000
    123      -7.3304      2.00000
    124      -7.2115      2.00000
    125      -7.1655      2.00000
    126      -7.0941      2.00000
    127      -6.9755      2.00000
    128      -6.9295      2.00000
    129      -6.8578      2.00000
    130      -6.7396      2.00000
    131      -6.6928      2.00000
    132      -6.6214      2.00000
    133      -6.5015      2.00000
    134      -6.4561      2.00000
    135      -6.3839      2.00000
    136      -6.2659      2.00000
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    138      -6.1457      2.00000
    139      -6.0303      2.00000
    140      -5.9830      2.00000
    141      -5.9053      2.00000
    142      -5.7846      2.00000
    143      -5.7391      2.00000
    144      -5.6597      2.00000
    145      -5.5389      2.00000
    146      -5.5052      2.00000
    147      -5.3963      2.00000
    148      -5.3071      2.00000
    149      -5.2510      2.00000
    150      -5.1378      2.00000
    151      -5.0392      2.00000
    152      -4.9498      2.00000
    153      -4.7937      2.00000
    154      -4.7407      2.00000
    155      -4.5956      2.00000
    156      -4.5056      2.00000
    157      -4.3523      2.00000
    158      -4.3239      2.00000
    159      -4.2372      1.96349
    160      -4.2263      1.88487
    161      -4.1305      0.00330
    162      -3.8663      0.00000
    163      -3.8415      0.00000
    164      -3.7537      0.00000
    165      -3.5881      0.00000
    166      -3.5426      0.00000
    167      -3.2859      0.00000
    168      -3.1816      0.00000
    169      -2.9750      0.00000
    170      -2.9263      0.00000
    171      -2.8292      0.00000
    172      -2.8191      0.00000
    173      -2.7050      0.00000
    174      -2.6188      0.00000
    175      -2.4522      0.00000
    176      -2.4331      0.00000
    177      -2.4053      0.00000
    178      -2.2340      0.00000
    179      -2.1779      0.00000
    180      -2.0919      0.00000
    181      -1.9311      0.00000
    182      -1.9183      0.00000
    183      -1.8810      0.00000
    184      -1.8348      0.00000
    185      -1.6911      0.00000
    186      -1.6695      0.00000
    187      -1.6037      0.00000
    188      -1.4561      0.00000
    189      -1.4538      0.00000
    190      -1.4134      0.00000
    191      -1.3662      0.00000
    192      -1.2099      0.00000
    193      -1.1302      0.00000
    194      -1.0781      0.00000
    195      -0.9732      0.00000
    196      -0.8936      0.00000
    197      -0.8457      0.00000
    198      -0.7366      0.00000
    199      -0.6573      0.00000
    200      -0.5914      0.00000
    201      -0.5003      0.00000
    202      -0.4361      0.00000
    203      -0.4204      0.00000
    204      -0.3567      0.00000
    205      -0.2640      0.00000
    206      -0.1880      0.00000
    207      -0.1656      0.00000
    208      -0.0280      0.00000
    209       0.0511      0.00000
    210       0.1349      0.00000
    211       0.2000      0.00000
    212       0.2105      0.00000

 k-point     6 :       0.4000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -25.6056      2.00000
      2     -25.5445      2.00000
      3     -25.3106      2.00000
      4     -24.9519      2.00000
      5     -24.7381      2.00000
      6     -24.5143      2.00000
      7     -24.2630      2.00000
      8     -24.0274      2.00000
      9     -23.7944      2.00000
     10     -23.5569      2.00000
     11     -23.3204      2.00000
     12     -23.0847      2.00000
     13     -22.8485      2.00000
     14     -22.6122      2.00000
     15     -22.3760      2.00000
     16     -22.1398      2.00000
     17     -21.9036      2.00000
     18     -21.6674      2.00000
     19     -21.4313      2.00000
     20     -21.1949      2.00000
     21     -20.9587      2.00000
     22     -20.7232      2.00000
     23     -20.4861      2.00000
     24     -20.2482      2.00000
     25     -20.0180      2.00000
     26     -19.7803      2.00000
     27     -19.5218      2.00000
     28     -19.3250      2.00000
     29     -19.1161      2.00000
     30     -18.7438      2.00000
     31     -18.6726      2.00000
     32     -18.5229      2.00000
     33     -17.3563      2.00000
     34     -17.2637      2.00000
     35     -16.8281      2.00000
     36     -16.5424      2.00000
     37     -16.3304      2.00000
     38     -16.0879      2.00000
     39     -15.8409      2.00000
     40     -15.6073      2.00000
     41     -15.3710      2.00000
     42     -15.1338      2.00000
     43     -14.8978      2.00000
     44     -14.6619      2.00000
     45     -14.4256      2.00000
     46     -14.1894      2.00000
     47     -13.9532      2.00000
     48     -13.7170      2.00000
     49     -13.4808      2.00000
     50     -13.2446      2.00000
     51     -13.0084      2.00000
     52     -12.7721      2.00000
     53     -12.5359      2.00000
     54     -12.3000      2.00000
     55     -12.2463      2.00000
     56     -12.1308      2.00000
     57     -12.0635      2.00000
     58     -11.8913      2.00000
     59     -11.8265      2.00000
     60     -11.7501      2.00000
     61     -11.6521      2.00000
     62     -11.5924      2.00000
     63     -11.5614      2.00000
     64     -11.4723      2.00000
     65     -11.4085      2.00000
     66     -11.3566      2.00000
     67     -11.3143      2.00000
     68     -11.2075      2.00000
     69     -11.1833      2.00000
     70     -11.1096      2.00000
     71     -11.0485      2.00000
     72     -10.9441      2.00000
     73     -10.8878      2.00000
     74     -10.8703      2.00000
     75     -10.7985      2.00000
     76     -10.6978      2.00000
     77     -10.6538      2.00000
     78     -10.6329      2.00000
     79     -10.5452      2.00000
     80     -10.4556      2.00000
     81     -10.4013      2.00000
     82     -10.3528      2.00000
     83     -10.3112      2.00000
     84     -10.2189      2.00000
     85     -10.1569      2.00000
     86     -10.1183      2.00000
     87     -10.0743      2.00000
     88      -9.9814      2.00000
     89      -9.9506      2.00000
     90      -9.9199      2.00000
     91      -9.8360      2.00000
     92      -9.7447      2.00000
     93      -9.6851      2.00000
     94      -9.6002      2.00000
     95      -9.5088      2.00000
     96      -9.4483      2.00000
     97      -9.3643      2.00000
     98      -9.2725      2.00000
     99      -9.2119      2.00000
    100      -9.1278      2.00000
    101      -9.0363      2.00000
    102      -8.9760      2.00000
    103      -8.8917      2.00000
    104      -8.8002      2.00000
    105      -8.7398      2.00000
    106      -8.6555      2.00000
    107      -8.5640      2.00000
    108      -8.5035      2.00000
    109      -8.4193      2.00000
    110      -8.3278      2.00000
    111      -8.2673      2.00000
    112      -8.1831      2.00000
    113      -8.0916      2.00000
    114      -8.0311      2.00000
    115      -7.9469      2.00000
    116      -7.8553      2.00000
    117      -7.7949      2.00000
    118      -7.7107      2.00000
    119      -7.6192      2.00000
    120      -7.5587      2.00000
    121      -7.4745      2.00000
    122      -7.3829      2.00000
    123      -7.3225      2.00000
    124      -7.2381      2.00000
    125      -7.1467      2.00000
    126      -7.0863      2.00000
    127      -7.0021      2.00000
    128      -6.9106      2.00000
    129      -6.8499      2.00000
    130      -6.7662      2.00000
    131      -6.6742      2.00000
    132      -6.6139      2.00000
    133      -6.5280      2.00000
    134      -6.4371      2.00000
    135      -6.3765      2.00000
    136      -6.2925      2.00000
    137      -6.2020      2.00000
    138      -6.1386      2.00000
    139      -6.0574      2.00000
    140      -5.9639      2.00000
    141      -5.8999      2.00000
    142      -5.8102      2.00000
    143      -5.7187      2.00000
    144      -5.6583      2.00000
    145      -5.5643      2.00000
    146      -5.4796      2.00000
    147      -5.3905      2.00000
    148      -5.3324      2.00000
    149      -5.2299      2.00000
    150      -5.1450      2.00000
    151      -5.0464      2.00000
    152      -4.9416      2.00000
    153      -4.7811      2.00000
    154      -4.7440      2.00000
    155      -4.6130      2.00000
    156      -4.4978      2.00000
    157      -4.3555      2.00000
    158      -4.3231      2.00000
    159      -4.2350      1.95297
    160      -4.2267      1.88920
    161      -4.1785      0.49900
    162      -3.8559      0.00000
    163      -3.7885      0.00000
    164      -3.6371      0.00000
    165      -3.5571      0.00000
    166      -3.5031      0.00000
    167      -3.2963      0.00000
    168      -3.2521      0.00000
    169      -3.1861      0.00000
    170      -2.9463      0.00000
    171      -2.8378      0.00000
    172      -2.7544      0.00000
    173      -2.7135      0.00000
    174      -2.6307      0.00000
    175      -2.5083      0.00000
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    178      -2.3358      0.00000
    179      -2.1924      0.00000
    180      -2.1807      0.00000
    181      -2.0787      0.00000
    182      -1.9415      0.00000
    183      -1.8981      0.00000
    184      -1.8331      0.00000
    185      -1.7088      0.00000
    186      -1.6929      0.00000
    187      -1.5864      0.00000
    188      -1.5198      0.00000
    189      -1.4584      0.00000
    190      -1.3487      0.00000
    191      -1.2457      0.00000
    192      -1.2207      0.00000
    193      -1.1097      0.00000
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    195      -0.8775      0.00000
    196      -0.8660      0.00000
    197      -0.7487      0.00000
    198      -0.6393      0.00000
    199      -0.5763      0.00000
    200      -0.5698      0.00000
    201      -0.5124      0.00000
    202      -0.4026      0.00000
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    204      -0.1680      0.00000
    205      -0.1572      0.00000
    206      -0.0402      0.00000
    207      -0.0247      0.00000
    208       0.0698      0.00000
    209       0.1370      0.00000
    210       0.1960      0.00000
    211       0.2910      0.00000
    212       0.3059      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.5906      2.00000
      2     -25.5499      2.00000
      3     -25.3083      2.00000
      4     -24.9481      2.00000
      5     -24.7353      2.00000
      6     -24.5119      2.00000
      7     -24.2601      2.00000
      8     -24.0246      2.00000
      9     -23.7917      2.00000
     10     -23.5542      2.00000
     11     -23.3177      2.00000
     12     -23.0820      2.00000
     13     -22.8457      2.00000
     14     -22.6095      2.00000
     15     -22.3733      2.00000
     16     -22.1371      2.00000
     17     -21.9009      2.00000
     18     -21.6647      2.00000
     19     -21.4286      2.00000
     20     -21.1922      2.00000
     21     -20.9559      2.00000
     22     -20.7205      2.00000
     23     -20.4834      2.00000
     24     -20.2454      2.00000
     25     -20.0153      2.00000
     26     -19.7778      2.00000
     27     -19.5184      2.00000
     28     -19.3223      2.00000
     29     -19.1146      2.00000
     30     -18.7372      2.00000
     31     -18.6745      2.00000
     32     -18.5249      2.00000
     33     -17.3549      2.00000
     34     -17.2611      2.00000
     35     -16.8195      2.00000
     36     -16.5384      2.00000
     37     -16.3270      2.00000
     38     -16.0836      2.00000
     39     -15.8382      2.00000
     40     -15.6048      2.00000
     41     -15.3680      2.00000
     42     -15.1309      2.00000
     43     -14.8951      2.00000
     44     -14.6590      2.00000
     45     -14.4227      2.00000
     46     -14.1866      2.00000
     47     -13.9504      2.00000
     48     -13.7142      2.00000
     49     -13.4780      2.00000
     50     -13.2418      2.00000
     51     -13.0056      2.00000
     52     -12.7693      2.00000
     53     -12.5331      2.00000
     54     -12.2972      2.00000
     55     -12.2919      2.00000
     56     -12.1632      2.00000
     57     -12.0607      2.00000
     58     -11.8759      2.00000
     59     -11.8558      2.00000
     60     -11.8238      2.00000
     61     -11.6720      2.00000
     62     -11.6333      2.00000
     63     -11.5896      2.00000
     64     -11.5892      2.00000
     65     -11.4477      2.00000
     66     -11.3534      2.00000
     67     -11.2541      2.00000
     68     -11.2248      2.00000
     69     -11.2033      2.00000
     70     -11.1066      2.00000
     71     -11.0114      2.00000
     72     -11.0021      2.00000
     73     -10.9245      2.00000
     74     -10.8855      2.00000
     75     -10.7736      2.00000
     76     -10.7373      2.00000
     77     -10.6917      2.00000
     78     -10.6479      2.00000
     79     -10.5122      2.00000
     80     -10.4781      2.00000
     81     -10.4550      2.00000
     82     -10.3449      2.00000
     83     -10.2784      2.00000
     84     -10.2469      2.00000
     85     -10.2139      2.00000
     86     -10.1188      2.00000
     87     -10.0434      2.00000
     88     -10.0099      2.00000
     89      -9.9776      2.00000
     90      -9.9499      2.00000
     91      -9.8045      2.00000
     92      -9.7705      2.00000
     93      -9.7419      2.00000
     94      -9.5684      2.00000
     95      -9.5349      2.00000
     96      -9.5053      2.00000
     97      -9.3327      2.00000
     98      -9.2991      2.00000
     99      -9.2691      2.00000
    100      -9.0963      2.00000
    101      -9.0626      2.00000
    102      -9.0330      2.00000
    103      -8.8600      2.00000
    104      -8.8265      2.00000
    105      -8.7968      2.00000
    106      -8.6239      2.00000
    107      -8.5904      2.00000
    108      -8.5606      2.00000
    109      -8.3877      2.00000
    110      -8.3541      2.00000
    111      -8.3244      2.00000
    112      -8.1515      2.00000
    113      -8.1179      2.00000
    114      -8.0882      2.00000
    115      -7.9153      2.00000
    116      -7.8817      2.00000
    117      -7.8520      2.00000
    118      -7.6791      2.00000
    119      -7.6455      2.00000
    120      -7.6158      2.00000
    121      -7.4428      2.00000
    122      -7.4093      2.00000
    123      -7.3795      2.00000
    124      -7.2067      2.00000
    125      -7.1731      2.00000
    126      -7.1433      2.00000
    127      -6.9708      2.00000
    128      -6.9369      2.00000
    129      -6.9073      2.00000
    130      -6.7335      2.00000
    131      -6.7007      2.00000
    132      -6.6704      2.00000
    133      -6.4972      2.00000
    134      -6.4637      2.00000
    135      -6.4319      2.00000
    136      -6.2628      2.00000
    137      -6.2284      2.00000
    138      -6.1983      2.00000
    139      -6.0215      2.00000
    140      -5.9897      2.00000
    141      -5.9522      2.00000
    142      -5.7742      2.00000
    143      -5.7495      2.00000
    144      -5.7051      2.00000
    145      -5.5520      2.00000
    146      -5.5160      2.00000
    147      -5.4388      2.00000
    148      -5.2716      2.00000
    149      -5.2695      2.00000
    150      -5.1633      2.00000
    151      -5.0084      2.00000
    152      -4.9690      2.00000
    153      -4.8167      2.00000
    154      -4.7723      2.00000
    155      -4.5491      2.00000
    156      -4.5244      2.00000
    157      -4.3362      2.00000
    158      -4.3202      2.00000
    159      -4.2326      1.93871
    160      -4.2112      1.61295
    161      -4.0856      0.00000
    162      -4.0790      0.00000
    163      -3.6810      0.00000
    164      -3.6607      0.00000
    165      -3.4949      0.00000
    166      -3.3866      0.00000
    167      -3.1120      0.00000
    168      -3.0012      0.00000
    169      -2.9333      0.00000
    170      -2.7913      0.00000
    171      -2.6324      0.00000
    172      -2.5949      0.00000
    173      -2.4224      0.00000
    174      -2.4020      0.00000
    175      -2.2121      0.00000
    176      -2.1807      0.00000
    177      -2.1040      0.00000
    178      -1.9624      0.00000
    179      -1.8966      0.00000
    180      -1.8624      0.00000
    181      -1.7823      0.00000
    182      -1.7563      0.00000
    183      -1.6991      0.00000
    184      -1.6276      0.00000
    185      -1.4762      0.00000
    186      -1.4082      0.00000
    187      -1.4078      0.00000
    188      -1.3875      0.00000
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    192      -1.1373      0.00000
    193      -0.9961      0.00000
    194      -0.9349      0.00000
    195      -0.9138      0.00000
    196      -0.8627      0.00000
    197      -0.7596      0.00000
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    200      -0.5375      0.00000
    201      -0.5248      0.00000
    202      -0.4598      0.00000
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    204      -0.4041      0.00000
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    207      -0.2072      0.00000
    208      -0.1871      0.00000
    209      -0.0785      0.00000
    210      -0.0781      0.00000
    211      -0.0521      0.00000
    212       0.0300      0.00000

 k-point     8 :       0.2000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -25.5904      2.00000
      2     -25.5500      2.00000
      3     -25.3083      2.00000
      4     -24.9481      2.00000
      5     -24.7353      2.00000
      6     -24.5119      2.00000
      7     -24.2601      2.00000
      8     -24.0246      2.00000
      9     -23.7917      2.00000
     10     -23.5542      2.00000
     11     -23.3177      2.00000
     12     -23.0820      2.00000
     13     -22.8457      2.00000
     14     -22.6095      2.00000
     15     -22.3733      2.00000
     16     -22.1371      2.00000
     17     -21.9009      2.00000
     18     -21.6647      2.00000
     19     -21.4286      2.00000
     20     -21.1922      2.00000
     21     -20.9559      2.00000
     22     -20.7205      2.00000
     23     -20.4834      2.00000
     24     -20.2454      2.00000
     25     -20.0153      2.00000
     26     -19.7778      2.00000
     27     -19.5184      2.00000
     28     -19.3223      2.00000
     29     -19.1146      2.00000
     30     -18.7371      2.00000
     31     -18.6746      2.00000
     32     -18.5249      2.00000
     33     -17.3533      2.00000
     34     -17.2601      2.00000
     35     -16.8213      2.00000
     36     -16.5392      2.00000
     37     -16.3272      2.00000
     38     -16.0844      2.00000
     39     -15.8382      2.00000
     40     -15.6047      2.00000
     41     -15.3681      2.00000
     42     -15.1310      2.00000
     43     -14.8951      2.00000
     44     -14.6591      2.00000
     45     -14.4228      2.00000
     46     -14.1866      2.00000
     47     -13.9505      2.00000
     48     -13.7142      2.00000
     49     -13.4780      2.00000
     50     -13.2418      2.00000
     51     -13.0056      2.00000
     52     -12.7694      2.00000
     53     -12.5331      2.00000
     54     -12.2972      2.00000
     55     -12.2728      2.00000
     56     -12.1572      2.00000
     57     -12.0607      2.00000
     58     -11.9249      2.00000
     59     -11.8650      2.00000
     60     -11.8238      2.00000
     61     -11.6618      2.00000
     62     -11.6016      2.00000
     63     -11.5897      2.00000
     64     -11.5714      2.00000
     65     -11.4342      2.00000
     66     -11.3536      2.00000
     67     -11.2779      2.00000
     68     -11.2530      2.00000
     69     -11.1859      2.00000
     70     -11.1068      2.00000
     71     -11.0375      2.00000
     72     -10.9972      2.00000
     73     -10.9065      2.00000
     74     -10.8853      2.00000
     75     -10.7730      2.00000
     76     -10.7530      2.00000
     77     -10.6643      2.00000
     78     -10.6492      2.00000
     79     -10.5266      2.00000
     80     -10.4955      2.00000
     81     -10.4277      2.00000
     82     -10.3468      2.00000
     83     -10.2932      2.00000
     84     -10.2605      2.00000
     85     -10.1872      2.00000
     86     -10.1172      2.00000
     87     -10.0547      2.00000
     88     -10.0247      2.00000
     89      -9.9499      2.00000
     90      -9.9481      2.00000
     91      -9.8171      2.00000
     92      -9.7862      2.00000
     93      -9.7142      2.00000
     94      -9.5815      2.00000
     95      -9.5501      2.00000
     96      -9.4777      2.00000
     97      -9.3453      2.00000
     98      -9.3143      2.00000
     99      -9.2414      2.00000
    100      -9.1090      2.00000
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    103      -8.8728      2.00000
    104      -8.8417      2.00000
    105      -8.7692      2.00000
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    107      -8.6056      2.00000
    108      -8.5329      2.00000
    109      -8.4004      2.00000
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    111      -8.2968      2.00000
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    113      -8.1331      2.00000
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    159      -4.2280      1.90253
    160      -4.2059      1.46238
    161      -4.0988      0.00001
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    163      -3.7023      0.00000
    164      -3.6666      0.00000
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    182      -1.7169      0.00000
    183      -1.7141      0.00000
    184      -1.6822      0.00000
    185      -1.6534      0.00000
    186      -1.4444      0.00000
    187      -1.4275      0.00000
    188      -1.3696      0.00000
    189      -1.2072      0.00000
    190      -1.1885      0.00000
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    192      -1.0806      0.00000
    193      -0.9659      0.00000
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    200      -0.6918      0.00000
    201      -0.6582      0.00000
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    204      -0.4115      0.00000
    205      -0.2911      0.00000
    206      -0.2563      0.00000
    207      -0.2400      0.00000
    208      -0.1946      0.00000
    209      -0.0203      0.00000
    210      -0.0129      0.00000
    211      -0.0020      0.00000
    212       0.1418      0.00000

 k-point     9 :       0.4000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -25.5901      2.00000
      2     -25.5503      2.00000
      3     -25.3083      2.00000
      4     -24.9481      2.00000
      5     -24.7353      2.00000
      6     -24.5119      2.00000
      7     -24.2601      2.00000
      8     -24.0246      2.00000
      9     -23.7917      2.00000
     10     -23.5542      2.00000
     11     -23.3177      2.00000
     12     -23.0820      2.00000
     13     -22.8457      2.00000
     14     -22.6095      2.00000
     15     -22.3733      2.00000
     16     -22.1371      2.00000
     17     -21.9009      2.00000
     18     -21.6647      2.00000
     19     -21.4286      2.00000
     20     -21.1922      2.00000
     21     -20.9559      2.00000
     22     -20.7205      2.00000
     23     -20.4834      2.00000
     24     -20.2454      2.00000
     25     -20.0153      2.00000
     26     -19.7778      2.00000
     27     -19.5184      2.00000
     28     -19.3223      2.00000
     29     -19.1146      2.00000
     30     -18.7371      2.00000
     31     -18.6747      2.00000
     32     -18.5248      2.00000
     33     -17.3506      2.00000
     34     -17.2585      2.00000
     35     -16.8244      2.00000
     36     -16.5404      2.00000
     37     -16.3276      2.00000
     38     -16.0857      2.00000
     39     -15.8383      2.00000
     40     -15.6046      2.00000
     41     -15.3683      2.00000
     42     -15.1311      2.00000
     43     -14.8952      2.00000
     44     -14.6592      2.00000
     45     -14.4229      2.00000
     46     -14.1867      2.00000
     47     -13.9505      2.00000
     48     -13.7143      2.00000
     49     -13.4781      2.00000
     50     -13.2419      2.00000
     51     -13.0057      2.00000
     52     -12.7695      2.00000
     53     -12.5332      2.00000
     54     -12.2973      2.00000
     55     -12.2352      2.00000
     56     -12.1446      2.00000
     57     -12.0609      2.00000
     58     -11.9891      2.00000
     59     -11.8916      2.00000
     60     -11.8239      2.00000
     61     -11.6509      2.00000
     62     -11.5897      2.00000
     63     -11.5831      2.00000
     64     -11.4985      2.00000
     65     -11.4071      2.00000
     66     -11.3540      2.00000
     67     -11.3536      2.00000
     68     -11.2577      2.00000
     69     -11.1680      2.00000
     70     -11.1069      2.00000
     71     -11.0985      2.00000
     72     -10.9750      2.00000
     73     -10.8850      2.00000
     74     -10.8798      2.00000
     75     -10.8202      2.00000
     76     -10.7147      2.00000
     77     -10.6514      2.00000
     78     -10.6294      2.00000
     79     -10.5850      2.00000
     80     -10.4749      2.00000
     81     -10.3985      2.00000
     82     -10.3504      2.00000
     83     -10.3499      2.00000
     84     -10.2371      2.00000
     85     -10.1575      2.00000
     86     -10.1147      2.00000
     87     -10.1089      2.00000
     88      -9.9982      2.00000
     89      -9.9453      2.00000
     90      -9.9191      2.00000
     91      -9.8725      2.00000
     92      -9.7619      2.00000
     93      -9.6840      2.00000
     94      -9.6371      2.00000
     95      -9.5259      2.00000
     96      -9.4477      2.00000
     97      -9.4005      2.00000
     98      -9.2895      2.00000
     99      -9.2112      2.00000
    100      -9.1642      2.00000
    101      -9.0533      2.00000
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    104      -8.8171      2.00000
    105      -8.7390      2.00000
    106      -8.6920      2.00000
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    108      -8.5027      2.00000
    109      -8.4557      2.00000
    110      -8.3447      2.00000
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    122      -7.3999      2.00000
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    125      -7.1636      2.00000
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    135      -6.3743      2.00000
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    140      -5.9825      2.00000
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    159      -4.2206      1.80869
    160      -4.1989      1.22431
    161      -4.0854      0.00000
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    193      -1.1280      0.00000
    194      -1.0269      0.00000
    195      -0.9200      0.00000
    196      -0.8907      0.00000
    197      -0.7891      0.00000
    198      -0.7346      0.00000
    199      -0.6546      0.00000
    200      -0.6301      0.00000
    201      -0.5657      0.00000
    202      -0.5522      0.00000
    203      -0.4193      0.00000
    204      -0.4174      0.00000
    205      -0.3162      0.00000
    206      -0.2484      0.00000
    207      -0.2018      0.00000
    208      -0.1822      0.00000
    209      -0.0800      0.00000
    210      -0.0309      0.00000
    211       0.0541      0.00000
    212       0.0718      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
 10.512  13.986   0.000  -0.001   0.003  -0.000   0.004  -0.013
 13.986  18.608   0.000  -0.001   0.004  -0.000   0.005  -0.018
  0.000   0.000  -4.587  -0.000   0.000   8.971   0.000  -0.000
 -0.001  -0.001  -0.000  -4.592   0.013   0.000   8.978  -0.021
  0.003   0.004   0.000   0.013  -4.613  -0.000  -0.021   9.011
 -0.000  -0.000   8.971   0.000  -0.000 -19.696  -0.000   0.000
  0.004   0.005   0.000   8.978  -0.021  -0.000 -19.706   0.033
 -0.013  -0.018  -0.000  -0.021   9.011   0.000   0.033 -19.756
 total augmentation occupancy for first ion, spin component:           1
  8.617  -3.873   0.000  -0.489   1.082   0.000  -0.093   0.201
 -3.873   1.859   0.000   0.294  -0.671   0.000   0.057  -0.121
  0.000   0.000   1.201   0.000   0.000   0.073   0.000   0.000
 -0.489   0.294   0.000   1.422  -0.416   0.000   0.105  -0.068
  1.082  -0.671   0.000  -0.416   2.122   0.000  -0.068   0.215
  0.000   0.000   0.073   0.000   0.000   0.005   0.000   0.000
 -0.093   0.057   0.000   0.105  -0.068   0.000   0.009  -0.010
  0.201  -0.121   0.000  -0.068   0.215   0.000  -0.010   0.025


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


    CHARGE:  cpu time     15.5590: real time     15.6463
    FORLOC:  cpu time      1.3474: real time      1.3535
    FORNL :  cpu time     50.5405: real time     50.9844
    STRESS:  cpu time    264.3393: real time    266.6101
    FORCOR:  cpu time      3.6031: real time      3.6201
    FORHAR:  cpu time      2.0205: real time      2.0303
    MIXING:  cpu time      0.2258: real time      0.2270
    OFIELD:  cpu time      0.0001: real time      0.0001

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -6.18121

 E6    (eV) :    -4.6181
 E8    (eV) :    -1.5632
 % E8        : 25.29
    FORVDW:  cpu time      1.1050: real time      1.1100

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   144.83705   144.83705   144.83705
  Ewald  421874.74783414278.74636************     0.00000    -0.00000 -3759.67820
  Hartree421686.85600419657.82513************     0.00000    -0.00000 -1078.10897
  E(xc)   -1214.30029 -1252.31305 -1244.36180    -0.00000    -0.00000   -18.25016
  Local  ************************836900.52239     0.00000    -0.00000  4409.12146
  n-local  -585.38762  -444.30912  -476.71523    -0.12655    -0.09628    66.13620
  augment    17.37749    18.63496    18.37354     0.00000    -0.00000     0.69023
  Kinetic  4805.80241  5596.44665  5423.22011     0.49912     0.42266   378.30230
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -7.05315    -7.74155    -7.22379    -0.00000    -0.00000    -0.39561
  -------------------------------------------------------------------------------------
  Total       4.04631     0.00293     0.70858     0.00000     0.00000    -2.18274
  in kB       2.05956     0.00149     0.36067     0.00000     0.00000    -1.11101
  external pressure =        0.81 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     3147.71
      direct lattice vectors                 reciprocal lattice vectors
     9.395266238  0.000000000  0.000000000     0.106436579  0.000000000  0.224929116
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   *************  0.000000000 70.435117037     0.000000000  0.000000000  0.014197463

  length of vectors
     9.395266238  4.756604528164.672205913     0.248841019  0.210234001  0.014197463


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.152E+03 -.390E-12 -.144E+04   -.157E+03 0.379E-14 0.144E+04   0.393E+01 0.701E-19 -.114E+01   0.947E-03 0.143E-13 0.605E-02
   0.118E+03 0.936E-12 -.137E+04   -.124E+03 0.278E-14 0.138E+04   0.595E+01 0.181E-18 -.252E+01   0.156E-02 0.174E-13 0.848E-02
   0.123E+03 0.985E-13 -.108E+04   -.129E+03 0.159E-14 0.108E+04   0.588E+01 0.776E-19 -.268E+01   0.470E-03 0.111E-13 0.124E-01
   0.121E+03 0.156E-12 0.636E+03   -.126E+03 0.142E-14 -.632E+03   0.589E+01 -.423E-19 -.270E+01   0.310E-04 0.134E-13 0.118E-01
   0.121E+03 -.196E-13 -.506E+03   -.127E+03 0.433E-14 0.509E+03   0.589E+01 0.106E-18 -.270E+01   -.186E-04 0.247E-14 0.123E-01
   0.121E+03 0.227E-13 0.446E+03   -.127E+03 0.321E-14 -.442E+03   0.589E+01 -.929E-19 -.270E+01   -.783E-05 0.121E-13 0.118E-01
   0.121E+03 0.353E-12 0.160E+03   -.127E+03 0.683E-16 -.157E+03   0.589E+01 -.243E-19 -.270E+01   0.218E-04 0.127E-13 0.117E-01
   0.121E+03 0.959E-13 0.255E+03   -.127E+03 0.227E-14 -.252E+03   0.589E+01 -.993E-19 -.270E+01   0.126E-04 0.116E-13 0.118E-01
   0.121E+03 0.168E-11 -.302E+02   -.127E+03 0.208E-14 0.334E+02   0.589E+01 0.815E-19 -.270E+01   -.266E-05 0.625E-14 0.117E-01
   0.121E+03 -.829E-12 0.541E+03   -.127E+03 0.160E-14 -.538E+03   0.589E+01 0.916E-19 -.270E+01   0.464E-04 0.578E-14 0.117E-01
   0.125E+03 0.193E-13 -.117E+04   -.131E+03 0.173E-14 0.117E+04   0.583E+01 0.241E-19 -.266E+01   -.420E-03 0.203E-13 0.124E-01
   0.121E+03 0.585E-14 0.650E+02   -.127E+03 -.258E-15 -.617E+02   0.589E+01 0.102E-18 -.270E+01   0.840E-05 0.133E-13 0.117E-01
   0.121E+03 -.245E-11 -.220E+03   -.127E+03 0.461E-14 0.224E+03   0.589E+01 0.601E-19 -.270E+01   0.709E-06 0.843E-14 0.119E-01
   0.121E+03 -.443E-13 -.696E+03   -.126E+03 0.234E-14 0.700E+03   0.589E+01 0.584E-19 -.270E+01   0.379E-05 0.125E-13 0.124E-01
   0.119E+03 -.846E-12 -.982E+03   -.125E+03 0.190E-14 0.985E+03   0.590E+01 0.514E-19 -.270E+01   0.815E-05 0.190E-13 0.122E-01
   0.121E+03 -.274E-13 -.125E+03   -.127E+03 -.621E-16 0.129E+03   0.589E+01 -.634E-19 -.270E+01   -.545E-05 0.872E-14 0.118E-01
   0.121E+03 0.184E-11 -.411E+03   -.127E+03 -.620E-15 0.414E+03   0.589E+01 0.254E-19 -.270E+01   -.177E-04 0.572E-14 0.121E-01
   0.121E+03 0.217E-12 -.316E+03   -.127E+03 -.161E-14 0.319E+03   0.589E+01 0.293E-19 -.270E+01   -.116E-04 0.455E-14 0.120E-01
   0.121E+03 0.248E-11 -.601E+03   -.127E+03 -.285E-15 0.604E+03   0.589E+01 0.457E-19 -.270E+01   -.347E-04 0.101E-13 0.124E-01
   0.121E+03 0.146E-12 -.885E+03   -.127E+03 -.184E-14 0.889E+03   0.589E+01 0.796E-19 -.270E+01   -.156E-03 0.796E-14 0.126E-01
   0.122E+03 0.149E-12 0.827E+03   -.128E+03 0.270E-14 -.824E+03   0.590E+01 -.261E-19 -.270E+01   0.830E-04 0.780E-14 0.112E-01
   0.121E+03 0.126E-11 0.350E+03   -.127E+03 0.391E-17 -.347E+03   0.589E+01 0.919E-19 -.270E+01   0.382E-05 0.154E-13 0.118E-01
   0.114E+03 -.288E-12 0.122E+04   -.120E+03 -.414E-15 -.121E+04   0.593E+01 0.781E-18 -.265E+01   0.817E-03 -.539E-14 0.752E-02
   0.103E+03 -.268E-12 0.128E+04   -.109E+03 0.469E-15 -.128E+04   0.537E+01 -.125E-17 -.253E+01   -.589E-02 0.164E-14 0.750E-02
   0.119E+03 0.121E-11 -.148E+04   -.124E+03 0.104E-14 0.148E+04   0.400E+01 0.119E-18 -.150E+01   -.228E-02 0.181E-13 0.241E-02
   0.121E+03 -.689E-12 0.730E+03   -.127E+03 -.194E-14 -.727E+03   0.589E+01 0.106E-18 -.270E+01   -.155E-03 0.168E-13 0.116E-01
   0.120E+03 0.139E-12 0.101E+04   -.126E+03 0.326E-14 -.101E+04   0.588E+01 0.810E-19 -.270E+01   -.907E-03 -.546E-14 0.116E-01
   0.122E+03 0.742E-12 -.791E+03   -.127E+03 -.273E-17 0.795E+03   0.589E+01 0.104E-18 -.270E+01   0.154E-04 0.975E-14 0.126E-01
   0.131E+03 0.744E-12 0.111E+04   -.136E+03 -.134E-15 -.111E+04   0.598E+01 0.118E-18 -.273E+01   -.918E-03 0.728E-14 0.899E-02
   0.118E+03 0.174E-11 0.922E+03   -.124E+03 -.128E-14 -.919E+03   0.587E+01 0.409E-19 -.269E+01   0.463E-03 0.837E-14 0.116E-01
   0.109E+03 0.532E-14 -.126E+04   -.115E+03 -.475E-15 0.127E+04   0.589E+01 -.521E-19 -.272E+01   -.941E-03 0.120E-13 0.103E-01
   0.148E+03 0.260E-12 0.134E+04   -.154E+03 -.116E-14 -.134E+04   0.563E+01 0.146E-17 -.306E+01   -.842E-02 -.450E-14 0.286E-02
   0.307E+02 0.241E-12 0.267E+03   -.360E+02 0.318E-15 -.265E+03   0.546E+01 -.144E-19 -.254E+01   0.239E-04 0.294E-14 0.239E-02
   0.378E+02 -.329E-13 0.331E+03   -.432E+02 0.625E-15 -.329E+03   0.543E+01 -.738E-19 -.257E+01   -.135E-02 0.312E-15 0.819E-03
   0.295E+02 0.299E-14 0.428E+01   -.348E+02 -.396E-15 -.169E+01   0.545E+01 0.125E-20 -.255E+01   0.609E-05 0.226E-14 0.292E-02
   0.295E+02 0.376E-12 -.671E+02   -.348E+02 -.121E-15 0.697E+02   0.545E+01 0.973E-20 -.255E+01   0.458E-05 0.125E-14 0.297E-02
   0.437E+02 -.382E-12 -.378E+03   -.485E+02 -.351E-15 0.380E+03   0.538E+01 0.240E-19 -.248E+01   -.158E-03 0.253E-14 0.796E-04
   0.287E+02 0.230E-12 0.308E+03   -.340E+02 0.161E-15 -.306E+03   0.546E+01 -.303E-20 -.255E+01   -.155E-02 0.245E-14 0.240E-02
   0.295E+02 -.388E-13 -.433E+02   -.348E+02 -.501E-15 0.459E+02   0.545E+01 -.101E-21 -.255E+01   0.239E-05 0.145E-14 0.295E-02
   0.295E+02 0.612E-12 -.115E+03   -.348E+02 0.633E-15 0.117E+03   0.545E+01 0.108E-19 -.255E+01   0.158E-06 -.668E-15 0.304E-02
   0.289E+02 0.102E-12 -.257E+03   -.342E+02 -.345E-15 0.260E+03   0.545E+01 0.637E-20 -.255E+01   -.422E-04 0.257E-14 0.303E-02
   0.294E+02 -.568E-13 -.186E+03   -.347E+02 -.323E-15 0.189E+03   0.545E+01 0.888E-20 -.255E+01   0.603E-06 0.123E-14 0.311E-02
   0.468E+02 0.120E-13 -.372E+03   -.516E+02 -.504E-15 0.375E+03   0.539E+01 0.267E-19 -.251E+01   0.107E-02 0.211E-14 0.884E-03
   0.277E+02 -.598E-14 -.325E+03   -.330E+02 -.159E-15 0.328E+03   0.545E+01 0.653E-20 -.256E+01   -.577E-03 0.609E-15 0.257E-02
   0.295E+02 -.278E-12 -.195E+02   -.348E+02 0.510E-16 0.221E+02   0.545E+01 0.109E-19 -.255E+01   0.456E-05 0.491E-15 0.293E-02
   0.242E+02 0.209E-12 -.353E+03   -.295E+02 -.514E-15 0.355E+03   0.545E+01 -.135E-20 -.254E+01   0.220E-03 0.194E-14 0.176E-02
   0.297E+02 -.420E-12 0.171E+03   -.350E+02 0.881E-15 -.168E+03   0.545E+01 0.103E-19 -.255E+01   -.276E-04 0.388E-14 0.290E-02
   0.295E+02 0.359E-13 -.283E+03   -.348E+02 -.207E-15 0.285E+03   0.545E+01 0.163E-20 -.255E+01   0.152E-03 0.532E-15 0.297E-02
   0.300E+02 0.162E-13 0.241E+03   -.353E+02 -.858E-16 -.239E+03   0.545E+01 -.287E-20 -.255E+01   -.195E-03 0.949E-16 0.280E-02
   0.295E+02 -.295E-13 0.195E+03   -.348E+02 -.258E-15 -.192E+03   0.545E+01 0.103E-19 -.255E+01   0.376E-04 0.335E-14 0.286E-02
   0.295E+02 0.238E-12 0.123E+03   -.348E+02 -.116E-15 -.121E+03   0.545E+01 0.280E-20 -.255E+01   0.564E-05 0.185E-14 0.294E-02
   0.296E+02 -.149E-13 -.138E+03   -.349E+02 -.170E-15 0.141E+03   0.545E+01 0.333E-21 -.255E+01   0.247E-05 -.564E-15 0.308E-02
   0.295E+02 -.598E-14 -.909E+02   -.348E+02 0.761E-15 0.934E+02   0.545E+01 -.690E-21 -.255E+01   0.296E-05 -.853E-15 0.300E-02
   0.295E+02 0.896E-14 0.147E+03   -.348E+02 0.444E-15 -.144E+03   0.545E+01 0.553E-20 -.255E+01   -.102E-04 0.320E-14 0.295E-02
   0.295E+02 0.585E-12 0.756E+02   -.348E+02 0.145E-15 -.730E+02   0.545E+01 0.109E-19 -.255E+01   -.211E-05 0.279E-14 0.294E-02
   0.291E+02 -.190E-12 0.218E+03   -.344E+02 -.626E-15 -.216E+03   0.545E+01 0.150E-20 -.255E+01   0.372E-04 0.355E-14 0.295E-02
   0.296E+02 -.200E-12 -.210E+03   -.349E+02 0.583E-15 0.213E+03   0.545E+01 0.109E-19 -.255E+01   0.226E-04 0.869E-15 0.314E-02
   0.271E+02 -.493E-13 0.291E+03   -.324E+02 0.379E-15 -.288E+03   0.546E+01 -.380E-19 -.254E+01   0.312E-03 0.397E-15 0.248E-02
   0.295E+02 0.314E-13 0.994E+02   -.348E+02 -.157E-15 -.968E+02   0.545E+01 0.113E-19 -.255E+01   -.909E-06 0.312E-14 0.294E-02
   0.295E+02 0.294E-12 0.281E+02   -.348E+02 0.416E-15 -.255E+02   0.545E+01 0.427E-20 -.255E+01   0.355E-05 0.237E-14 0.292E-02
   0.315E+02 0.364E-12 -.304E+03   -.368E+02 -.225E-15 0.307E+03   0.545E+01 0.393E-20 -.254E+01   -.862E-05 0.247E-14 0.305E-02
   0.297E+02 0.538E-13 -.233E+03   -.350E+02 0.396E-15 0.236E+03   0.545E+01 0.996E-21 -.255E+01   -.281E-04 0.431E-15 0.317E-02
   0.295E+02 -.747E-14 0.518E+02   -.348E+02 -.212E-15 -.493E+02   0.545E+01 0.165E-20 -.255E+01   0.186E-05 0.195E-14 0.293E-02
   0.295E+02 0.212E-12 -.162E+03   -.348E+02 -.229E-15 0.165E+03   0.545E+01 -.227E-20 -.255E+01   -.620E-05 0.790E-15 0.311E-02
   -.124E+03 -.550E-12 -.115E+04   0.158E+03 0.243E-14 0.113E+04   -.339E+02 -.208E-18 0.165E+02   0.240E-03 -.585E-14 0.159E-01
   -.128E+03 -.142E-11 -.103E+04   0.162E+03 0.234E-15 0.102E+04   -.339E+02 0.359E-18 0.165E+02   0.145E-03 0.133E-14 0.155E-01
   -.127E+03 0.139E-11 -.126E+04   0.161E+03 -.184E-14 0.125E+04   -.339E+02 0.279E-18 0.165E+02   -.715E-03 0.621E-14 0.153E-01
   -.139E+03 -.324E-12 -.139E+04   0.173E+03 0.436E-16 0.138E+04   -.338E+02 -.200E-18 0.165E+02   -.764E-04 -.519E-14 0.134E-01
   -.117E+03 0.166E-11 -.152E+04   0.151E+03 -.157E-14 0.150E+04   -.337E+02 -.129E-18 0.168E+02   0.131E-02 0.587E-14 0.128E-01
   -.128E+03 -.146E-12 -.911E+03   0.162E+03 -.338E-14 0.895E+03   -.339E+02 0.958E-19 0.165E+02   -.123E-03 -.119E-13 0.156E-01
   -.127E+03 -.138E-11 -.792E+03   0.161E+03 -.230E-14 0.777E+03   -.339E+02 -.362E-18 0.165E+02   -.186E-04 -.107E-13 0.157E-01
   -.127E+03 -.104E-11 0.159E+03   0.161E+03 0.201E-14 -.174E+03   -.339E+02 -.410E-18 0.165E+02   -.782E-06 -.349E-14 0.147E-01
   -.127E+03 0.133E-12 -.555E+03   0.162E+03 0.786E-15 0.539E+03   -.339E+02 0.268E-18 0.165E+02   -.124E-04 -.108E-13 0.154E-01
   -.135E+03 0.190E-12 0.184E+04   0.171E+03 -.231E-14 -.186E+04   -.346E+02 0.201E-17 0.184E+02   -.251E-02 -.150E-13 -.659E-02
   -.170E+03 0.112E-11 0.180E+04   0.209E+03 -.230E-14 -.182E+04   -.367E+02 -.201E-17 0.184E+02   0.100E-01 -.115E-13 -.261E-02
   -.121E+03 0.311E-12 0.172E+04   0.155E+03 -.980E-15 -.173E+04   -.336E+02 0.123E-17 0.167E+02   0.230E-02 -.239E-13 0.525E-02
   -.113E+03 0.117E-11 0.158E+04   0.147E+03 -.268E-14 -.159E+04   -.339E+02 -.344E-19 0.164E+02   -.215E-02 -.104E-13 0.109E-01
   -.133E+03 -.216E-12 0.146E+04   0.167E+03 -.159E-14 -.148E+04   -.340E+02 -.257E-18 0.165E+02   -.980E-04 -.272E-13 0.146E-01
   -.130E+03 0.788E-12 0.135E+04   0.164E+03 -.141E-14 -.137E+04   -.339E+02 -.338E-18 0.166E+02   0.939E-03 -.127E-13 0.138E-01
   -.125E+03 0.797E-13 0.123E+04   0.159E+03 -.135E-14 -.125E+04   -.339E+02 0.402E-18 0.165E+02   -.153E-03 -.185E-13 0.138E-01
   -.127E+03 0.825E-12 0.111E+04   0.162E+03 -.695E-15 -.112E+04   -.339E+02 0.509E-19 0.165E+02   -.198E-03 0.339E-14 0.146E-01
   -.128E+03 0.892E-14 0.992E+03   0.162E+03 -.370E-14 -.101E+04   -.339E+02 0.179E-18 0.165E+02   0.142E-03 0.886E-15 0.146E-01
   -.127E+03 -.177E-11 0.873E+03   0.161E+03 -.148E-15 -.888E+03   -.339E+02 0.241E-18 0.165E+02   0.370E-04 -.851E-14 0.146E-01
   -.127E+03 0.368E-13 0.753E+03   0.161E+03 -.961E-15 -.769E+03   -.339E+02 -.361E-18 0.165E+02   -.349E-04 -.137E-14 0.147E-01
   -.127E+03 0.143E-11 0.634E+03   0.162E+03 -.322E-14 -.650E+03   -.339E+02 -.302E-18 0.165E+02   0.126E-04 0.353E-14 0.148E-01
   -.127E+03 -.167E-12 0.516E+03   0.161E+03 -.158E-14 -.531E+03   -.339E+02 0.963E-19 0.165E+02   0.191E-04 0.453E-14 0.147E-01
   -.127E+03 0.669E-12 0.397E+03   0.161E+03 -.287E-14 -.412E+03   -.339E+02 -.308E-18 0.165E+02   0.182E-04 -.110E-14 0.147E-01
   -.127E+03 0.467E-13 0.278E+03   0.161E+03 -.372E-14 -.293E+03   -.339E+02 -.172E-18 0.165E+02   0.593E-05 0.126E-14 0.147E-01
   -.109E+03 -.597E-12 -.160E+04   0.144E+03 -.259E-14 0.158E+04   -.339E+02 0.716E-20 0.170E+02   -.288E-02 -.204E-14 0.106E-01
   -.127E+03 0.130E-13 0.399E+02   0.161E+03 -.316E-14 -.555E+02   -.339E+02 -.159E-21 0.165E+02   0.121E-04 -.488E-14 0.147E-01
   -.127E+03 -.251E-11 -.790E+02   0.161E+03 -.208E-14 0.634E+02   -.339E+02 -.130E-18 0.165E+02   0.151E-04 -.852E-14 0.148E-01
   -.127E+03 0.244E-12 -.198E+03   0.161E+03 -.189E-14 0.182E+03   -.339E+02 0.317E-18 0.165E+02   -.180E-05 -.412E-14 0.149E-01
   -.127E+03 0.308E-11 -.317E+03   0.161E+03 -.364E-14 0.301E+03   -.339E+02 -.206E-19 0.165E+02   0.734E-05 -.427E-14 0.150E-01
   -.127E+03 -.251E-15 -.436E+03   0.161E+03 -.263E-14 0.420E+03   -.339E+02 -.428E-18 0.165E+02   -.360E-06 -.178E-13 0.152E-01
   -.127E+03 0.235E-12 -.674E+03   0.161E+03 -.424E-14 0.658E+03   -.339E+02 -.162E-18 0.165E+02   0.203E-04 -.100E-13 0.155E-01
   -.164E+03 -.929E-12 -.168E+04   0.199E+03 -.205E-15 0.167E+04   -.340E+02 0.696E-20 0.168E+02   -.284E-02 0.558E-14 0.571E-02
 -----------------------------------------------------------------------------------------------
   0.753E+03 0.128E-10 -.320E+03   -.597E-12 -.221E-13 0.728E-11   -.730E+03 0.210E-17 0.369E+03   -.143E-01 0.154E-12 0.833E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
   -103.67642      0.00000     49.05974        -1.244180     -0.000000      0.596030
    -97.05970      2.37830     48.15162        -0.259167     -0.000000      0.243034
    -96.00004      0.00000     45.42727        -0.021755     -0.000000      0.094841
    -61.45633      0.00000     29.08117        -0.018409     -0.000000      0.096418
    -84.48547      0.00000     39.97857        -0.018278     -0.000000      0.095537
    -65.29452      0.00000     30.89740        -0.018329     -0.000000      0.095956
    -66.35417      2.37830     33.62175        -0.018365      0.000000      0.095810
    -69.13271      0.00000     32.71364        -0.018398     -0.000000      0.095816
    -70.19236      2.37830     35.43799        -0.018300     -0.000000      0.095759
    -58.67779      2.37830     29.98929        -0.018023     -0.000000      0.095624
    -93.22151      2.37830     46.33539        -0.032134     -0.000000      0.102284
    -72.97090      0.00000     34.52987        -0.018274     -0.000000      0.095791
    -74.03055      2.37830     37.25422        -0.018383     -0.000000      0.095721
    -88.32366      0.00000     41.79480        -0.018328     -0.000000      0.095394
    -89.38332      2.37830     44.51916        -0.022296      0.000000      0.097067
    -76.80909      0.00000     36.34610        -0.018422     -0.000000      0.095752
    -77.86874      2.37830     39.07045        -0.018205      0.000000      0.095595
    -80.64728      0.00000     38.16234        -0.018237      0.000000      0.095665
    -81.70693      2.37830     40.88669        -0.018434      0.000000      0.095610
    -92.16185      0.00000     43.61104        -0.019603      0.000000      0.096164
    -57.61814      0.00000     27.26493        -0.017665      0.000000      0.095216
    -62.51598      2.37830     31.80552        -0.018399      0.000000      0.095947
    -49.94176      0.00000     23.63247        -0.158427      0.000000      0.071768
    -43.32503      2.37830     22.72435        -1.151527     -0.000000      0.541874
   -100.89789      2.37830     49.96786        -0.747965      0.000000      0.192634
    -54.83960      2.37830     28.17305        -0.019585     -0.000000      0.097345
    -53.77995      0.00000     25.44870        -0.044949     -0.000000      0.109496
    -85.54512      2.37830     42.70292        -0.018171      0.000000      0.095032
    -47.16322      2.37830     24.54058        -0.068784      0.000000      0.108196
    -51.00141      2.37830     26.35682        -0.019330      0.000000      0.098364
    -99.83823      0.00000     47.24351        -0.062953     -0.000000      0.110339
    -46.10357      0.00000     21.81623        -0.456262     -0.000000      0.433463
    -48.15067      2.37830     25.00784        -0.113382     -0.000000     -0.461761
    -47.09102      0.00000     22.28349        -0.260343     -0.000000     -0.479855
    -73.95835      0.00000     34.99713        -0.093953     -0.000000     -0.464217
    -75.01800      2.37830     37.72148        -0.094007     -0.000000     -0.464242
   -101.88533      2.37830     50.43512         0.300131     -0.000000     -0.503982
    -44.31248      2.37830     23.19161        -0.094071     -0.000000     -0.478815
    -77.79654      0.00000     36.81336        -0.094014     -0.000000     -0.464228
    -78.85619      2.37830     39.53771        -0.094025     -0.000000     -0.464215
    -90.37076      2.37830     44.98642        -0.093423     -0.000000     -0.463075
    -89.31111      0.00000     42.26207        -0.094451     -0.000000     -0.463987
   -104.66387      0.00000     49.52700         0.368967     -0.000000     -0.622478
   -100.82568      0.00000     47.71077        -0.073781     -0.000000     -0.454619
    -71.17981      2.37830     35.90525        -0.093950     -0.000000     -0.464230
    -98.04714      2.37830     48.61888        -0.183725     -0.000000     -0.421097
    -55.82705      2.37830     28.64031        -0.094857      0.000000     -0.463089
    -96.98749      0.00000     45.89453        -0.103523     -0.000000     -0.468319
    -54.76740      0.00000     25.91596        -0.096518     -0.000000     -0.459001
    -58.60559      0.00000     27.73220        -0.095325     -0.000000     -0.464332
    -59.66524      2.37830     30.45655        -0.093979      0.000000     -0.464354
    -85.47292      0.00000     40.44583        -0.094026     -0.000000     -0.464318
    -81.63473      0.00000     38.62960        -0.093904     -0.000000     -0.464247
    -62.44378      0.00000     29.54843        -0.093349     -0.000000     -0.464327
    -63.50343      2.37830     32.27278        -0.093910      0.000000     -0.464195
    -51.98886      2.37830     26.82408        -0.088670     -0.000000     -0.467140
    -86.53257      2.37830     43.17018        -0.095027     -0.000000     -0.464419
    -50.92921      0.00000     24.09973        -0.065765     -0.000000     -0.486314
    -66.28197      0.00000     31.36466        -0.094095     -0.000000     -0.464069
    -67.34162      2.37830     34.08901        -0.094028     -0.000000     -0.464200
    -94.20895      2.37830     46.80265        -0.074813     -0.000000     -0.476601
    -93.14930      0.00000     44.07830        -0.090718     -0.000000     -0.465137
    -70.12016      0.00000     33.18090        -0.094008     -0.000000     -0.464229
    -82.69438      2.37830     41.35395        -0.093609     -0.000000     -0.464353
    -94.95158      0.00000     44.93114         0.118840     -0.000000      0.365853
    -88.33485      2.37830     44.02302         0.117078     -0.000000      0.366892
    -92.17304      2.37830     45.83926         0.117111      0.000000      0.359762
    -98.78977      0.00000     46.74737         0.153173      0.000000      0.356942
    -96.01123      2.37830     47.65549         0.367544      0.000000      0.260819
    -91.11339      0.00000     43.11491         0.112138     -0.000000      0.367336
    -84.49666      2.37830     42.20679         0.112219      0.000000      0.368309
    -69.14390      2.37830     34.94185         0.112134      0.000000      0.368705
    -80.65847      2.37830     40.39056         0.112230     -0.000000      0.368372
    -45.05511      0.00000     21.32010         0.743804     -0.000000      0.061909
    -42.27657      2.37830     22.22822         1.259115     -0.000000     -0.154829
    -48.89330      0.00000     23.13633         0.293888     -0.000000      0.335481
    -46.11476      2.37830     24.04445         0.154817     -0.000000      0.344875
    -52.73149      0.00000     24.95257         0.125799      0.000000      0.360849
    -49.95295      2.37830     25.86069         0.120131      0.000000      0.379833
    -56.56968      0.00000     26.76880         0.114070     -0.000000      0.368620
    -53.79114      2.37830     27.67692         0.110711     -0.000000      0.368022
    -60.40787      0.00000     28.58504         0.112772     -0.000000      0.369732
    -57.62933      2.37830     29.49315         0.112739     -0.000000      0.368908
    -64.24606      0.00000     30.40127         0.112015     -0.000000      0.368627
    -61.46752      2.37830     31.30939         0.112177      0.000000      0.368851
    -68.08425      0.00000     32.21750         0.112384      0.000000      0.368783
    -65.30571      2.37830     33.12562         0.112408      0.000000      0.368682
    -71.92244      0.00000     34.03374         0.112259     -0.000000      0.368711
   -102.62796      0.00000     48.56361         0.830685      0.000000      0.072305
    -75.76063      0.00000     35.84997         0.112298     -0.000000      0.368620
    -72.98209      2.37830     36.75809         0.112403     -0.000000      0.368575
    -79.59882      0.00000     37.66620         0.112352     -0.000000      0.368548
    -76.82028      2.37830     38.57432         0.112119     -0.000000      0.368591
    -83.43701      0.00000     39.48244         0.112009     -0.000000      0.368531
    -87.27520      0.00000     41.29867         0.112622     -0.000000      0.368450
    -99.84942      2.37830     49.47172         0.467642      0.000000      0.330238
 -----------------------------------------------------------------------------------
    total drift:                               23.169129      0.000000     48.959151


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -642.52903398 eV

  energy  without entropy=     -642.51354736  energy(sigma->0) =     -642.52129067
 


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


    POTLOK:  cpu time      2.8684: real time      2.8832


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


 writing wavefunctions
     LOOP+:  cpu time   7705.6181: real time   7768.0215
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0  1051945. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     157768. kBytes
   fftplans  :     180265. kBytes
   grid      :     313657. kBytes
   one-center:         73. kBytes
   wavefun   :     370182. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     7914.944
                            User time (sec):     7697.725
                          System time (sec):      217.219
                         Elapsed time (sec):     7979.117
  
                   Maximum memory used (kb):     1791116.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      1200686
                          Major page faults:          133
                 Voluntary context switches:         1437
