iterations/neb0_image06_iter3_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)

Status: running
 vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex                        
  
 MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
 com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
 6685
 
 This VASP executable licensed from Materials Design, Inc.
 
 executed on                        Lin64 date 2025.06.30  20:11:42
 running on    3 total cores
 distrk:  each k-point on    3 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    3 groups


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


 INCAR:
   SYSTEM = No title
   PREC = Normal
   ENCUT = 400.000
   IBRION = -1
   NSW = 0
   ISIF = 2
   NELMIN = 2
   EDIFF = 1.0e-05
   EDIFFG = -0.02
   VOSKOWN = 1
   NBLOCK = 1
   NWRITE = 1
   NELM = 200
   ALGO = Normal (blocked Davidson)
   ISPIN = 1
   INIWAV = 1
   ISTART = 0
   ICHARG = 2
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   ADDGRID = .FALSE.
   ISMEAR = 1
   SIGMA = 0.2
   LREAL = Auto
   LSCALAPACK = .FALSE.
   RWIGS = 1.11 0.73 0.32
   NPAR = 3

 POTCAR:    PAW_PBE Si 05Jan2001                  
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE Si 05Jan2001                  
  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 O 08Apr2002                   
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom 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                   
  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
 
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 19.84
 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry 
 Optimized for a Real-space Cutoff    1.23 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      7    10.119   159.560    0.56E-04    0.22E-03    0.45E-07
   0      7    10.119   115.863    0.56E-04    0.21E-03    0.45E-07
   1      7    10.119    88.339    0.34E-03    0.49E-03    0.11E-06
   1      7    10.119    48.592    0.33E-03    0.48E-03    0.11E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 24.76
 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry 
 Optimized for a Real-space Cutoff    1.38 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    10.150    20.381    0.22E-03    0.32E-03    0.29E-06
   0      8    10.150    15.268    0.23E-03    0.35E-03    0.30E-06
   1      8    10.150     5.964    0.46E-03    0.53E-03    0.21E-06
   1      8    10.150     5.382    0.38E-03    0.45E-03    0.19E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 34.20
 optimisation between [QCUT,QGAM] = [  9.92, 20.18] = [ 27.55,114.04] Ry 
 Optimized for a Real-space Cutoff    1.26 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8     9.919    19.460    0.50E-03    0.23E-03    0.29E-06
   0      8     9.919    12.209    0.48E-03    0.23E-03    0.28E-06
   1      7     9.919     4.655    0.17E-03    0.75E-03    0.30E-06
  PAW_PBE Si 05Jan2001                  :
 energy of atom  1       EATOM= -103.0669
 kinetic energy error for atom=    0.0012 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.1156 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0098 (will be added to EATOM!!)
 
 
 POSCAR: No title
  positions in direct lattice
  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  0.125  0.130  0.386-  46 1.62  37 1.62  44 1.63  33 1.63
   2  0.370  0.124  0.307-  77 1.62  54 1.63  44 1.63  34 1.63
   3  0.304  0.089  0.609-  55 1.62  45 1.63  35 1.64  78 1.65
   4  0.097  0.397  0.150-  48 1.61  71 1.62  42 1.63  36 1.67
   5  0.090  0.382  0.463-  43 1.60  37 1.62  49 1.63  72 1.63
   6  0.348  0.371  0.229-  42 1.63  38 1.63  40 1.63  34 1.63
   7  0.342  0.348  0.537-  39 1.63  43 1.64  35 1.65  41 1.67
   8  0.125  0.631  0.382-  61 1.62  53 1.62  60 1.63  49 1.63
   9  0.376  0.624  0.307-  93 1.62  38 1.62  50 1.63  60 1.63
  10  0.322  0.595  0.615-  39 1.62  99 1.63  51 1.64  94 1.65
  11  0.110  0.896  0.147-  32 1.61  87 1.62  58 1.63  52 1.67
  12  0.085  0.876  0.464-  53 1.62  33 1.62  59 1.63  88 1.63
  13  0.356  0.872  0.229-  58 1.62  56 1.63  54 1.63  50 1.63
  14  0.342  0.840  0.539-  51 1.61  57 1.61  55 1.63  59 1.63
  15  0.621  0.173  0.387-  75 1.62  77 1.62  68 1.63  64 1.63
  16  0.866  0.099  0.308-  46 1.62  75 1.62  85 1.62  65 1.62
  17  0.813  0.121  0.617-  66 1.64  76 1.65  47 1.65  86 1.66
  18  0.593  0.369  0.149-  79 1.61  73 1.63  40 1.63  67 1.67
  19  0.597  0.425  0.461-  41 1.62  80 1.62  74 1.63  68 1.63
  20  0.843  0.347  0.230-  71 1.62  73 1.62  65 1.62  69 1.62
  21  0.835  0.353  0.536-  72 1.57  74 1.60  70 1.61  66 1.64
  22  0.629  0.679  0.385-  91 1.61  93 1.62  80 1.62  84 1.62
  23  0.872  0.605  0.305-  69 1.62  91 1.62  61 1.62  81 1.62
  24  0.817  0.657  0.652-  92 1.63  97 1.64  82 1.66  62 1.68
  25  0.600  0.869  0.148-  63 1.61  56 1.63  89 1.63  83 1.66
  26  0.587  0.925  0.463-  84 1.62  64 1.62  57 1.62  90 1.66
  27  0.853  0.850  0.227-  87 1.62  89 1.62  81 1.63  85 1.63
  28  0.838  0.856  0.545-  90 1.64  82 1.65  88 1.68  86 1.71
  29  0.965  0.388  0.651-  98 1.62  70 1.63  62 1.67  47 1.68
  30  0.545  0.216  0.651-  95 1.61  78 1.62  96 1.64  76 1.67
  31  0.604  0.494  0.710- 100 1.52  95 1.59  92 1.60
  32  0.068  0.017  0.103- 102 1.00  11 1.61
  33  0.078  0.031  0.439-  12 1.62   1 1.63
  34  0.298  0.243  0.268-   2 1.63   6 1.63
  35  0.304  0.188  0.553-   3 1.64   7 1.65
  36  0.151  0.271  0.108- 103 0.97   4 1.67
  37  0.153  0.278  0.415-   1 1.62   5 1.62
  38  0.415  0.491  0.268-   9 1.62   6 1.63
  39  0.356  0.439  0.595-  10 1.62   7 1.63
  40  0.462  0.311  0.184-   6 1.63  18 1.63
  41  0.445  0.377  0.481-  19 1.62   7 1.67
  42  0.219  0.437  0.194-   6 1.63   4 1.63
  43  0.195  0.406  0.514-   5 1.60   7 1.64
  44  0.264  0.072  0.356-   1 1.63   2 1.63
  45  0.151  0.073  0.637- 111 0.98   3 1.63
  46  0.010  0.147  0.336-  16 1.62   1 1.62
  47  0.897  0.230  0.658-  17 1.65  29 1.68
  48  0.047  0.522  0.110- 104 1.00   4 1.61
  49  0.067  0.529  0.431-   5 1.63   8 1.63
  50  0.305  0.744  0.268-   9 1.63  13 1.63
  51  0.376  0.688  0.562-  14 1.61  10 1.64
  52  0.162  0.765  0.107- 105 0.97  11 1.67
  53  0.140  0.780  0.412-  12 1.62   8 1.62
  54  0.418  0.994  0.268-   2 1.63  13 1.63
  55  0.374  0.944  0.592-   3 1.62  14 1.63
  56  0.473  0.811  0.186-  13 1.63  25 1.63
  57  0.436  0.872  0.484-  14 1.61  26 1.62
  58  0.230  0.937  0.192-  13 1.62  11 1.63
  59  0.183  0.866  0.520-  12 1.63  14 1.63
  60  0.273  0.579  0.358-   8 1.63   9 1.63
  61  0.025  0.644  0.327-  23 1.62   8 1.62
  62  0.928  0.542  0.678-  29 1.67  24 1.68
  63  0.554  0.990  0.105- 106 1.00  25 1.61
  64  0.572  0.082  0.442-  26 1.62  15 1.63
  65  0.814  0.197  0.257-  16 1.62  20 1.62
  66  0.783  0.200  0.556-  21 1.64  17 1.64
  67  0.647  0.239  0.108- 107 0.97  18 1.67
  68  0.655  0.327  0.410-  15 1.63  19 1.63
  69  0.875  0.447  0.284-  23 1.62  20 1.62
  70  0.919  0.429  0.586-  21 1.61  29 1.63
  71  0.972  0.331  0.186-  20 1.62   4 1.62
  72  0.943  0.328  0.487-  21 1.57   5 1.63
  73  0.713  0.407  0.195-  20 1.62  18 1.63
  74  0.702  0.436  0.515-  21 1.60  19 1.63
  75  0.755  0.099  0.360-  15 1.62  16 1.62
  76  0.668  0.097  0.651-  17 1.65  30 1.67
  77  0.505  0.188  0.338-  15 1.62   2 1.62
  78  0.395  0.150  0.663-  30 1.62   3 1.65
  79  0.551  0.491  0.106- 108 1.00  18 1.61
  80  0.584  0.581  0.438-  19 1.62  22 1.62
  81  0.823  0.698  0.252-  23 1.62  27 1.63
  82  0.831  0.718  0.586-  28 1.65  24 1.66
  83  0.651  0.738  0.108- 109 0.97  25 1.66
  84  0.645  0.833  0.411-  26 1.62  22 1.62
  85  0.886  0.947  0.282-  16 1.62  27 1.63
  86  0.886  0.978  0.593-  17 1.66  28 1.71
  87  0.981  0.837  0.183-  27 1.62  11 1.62
  88  0.933  0.831  0.486-  12 1.63  28 1.68
  89  0.723  0.911  0.192-  27 1.62  25 1.63
  90  0.690  0.907  0.519-  28 1.64  26 1.66
  91  0.773  0.624  0.360-  22 1.61  23 1.62
  92  0.672  0.574  0.657-  31 1.60  24 1.63
  93  0.517  0.683  0.334-  22 1.62   9 1.62
  94  0.404  0.608  0.677-  10 1.65
  95  0.569  0.337  0.697-  31 1.59  30 1.61
  96  0.543  0.272  0.585- 110 0.98  30 1.64
  97  0.830  0.780  0.699- 112 0.97  24 1.64
  98  0.121  0.366  0.673- 113 0.98  29 1.62
  99  0.164  0.647  0.625- 114 0.97  10 1.63
 100  0.705  0.474  0.759- 115 0.91  31 1.52
 101  0.460  0.624  0.780- 116 0.96
 102  0.100  0.114  0.108-  32 1.00
 103  0.196  0.300  0.073-  36 0.97
 104  0.092  0.614  0.110-  48 1.00
 105  0.206  0.790  0.071-  52 0.97
 106  0.589  0.086  0.108-  63 1.00
 107  0.685  0.266  0.072-  67 0.97
 108  0.589  0.586  0.109-  79 1.00
 109  0.691  0.764  0.071-  83 0.97
 110  0.614  0.230  0.561-  96 0.98
 111  0.082  0.016  0.619-  45 0.98
 112  0.769  0.858  0.695-  97 0.97
 113  0.147  0.269  0.674-  98 0.98
 114  0.115  0.614  0.658-  99 0.97
 115  0.787  0.513  0.769- 100 0.91
 116  0.517  0.588  0.809- 101 0.96
 117  0.356  0.697  0.724-
 
  LATTYP: Found a simple tetragonal cell.
 ALAT       =     9.7443200000
 C/A-ratio  =     2.4042395980
  
  Lattice vectors:
  
 A1 = (   9.7443200000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   9.7443200000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  23.4276800000)


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 tetragonal supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The static configuration has the point symmetry C_1 .


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 tetragonal supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The constrained configuration has the point symmetry C_1 .


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


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

                                     Primitive cell                                     

  volume of cell :    2224.4997

  direct lattice vectors                    reciprocal lattice vectors
     9.744320000  0.000000000  0.000000000     0.102623888  0.000000000  0.000000000
     0.000000000  9.744320000  0.000000000     0.000000000  0.102623888  0.000000000
     0.000000000  0.000000000 23.427680000     0.000000000  0.000000000  0.042684551

  length of vectors
     9.744320000  9.744320000 23.427680000     0.102623888  0.102623888  0.042684551

  position of ions in fractional coordinates (direct lattice)
     0.124541830  0.129961410  0.386084840
     0.370210980  0.123859960  0.307220580
     0.303761550  0.088821480  0.609132190
     0.096921040  0.397404880  0.149745330
     0.089916880  0.381858980  0.462636230
     0.347960300  0.370746880  0.228698520
     0.342431910  0.348238320  0.536758200
     0.125347140  0.631085870  0.382042970
     0.376103820  0.624155860  0.306731090
     0.321651740  0.594655560  0.615332670
     0.110007700  0.895919560  0.146652340
     0.084778990  0.875891090  0.463632970
     0.356111730  0.871650610  0.228563860
     0.342236820  0.840180040  0.538863660
     0.621287120  0.173096820  0.386798770
     0.865957960  0.098809740  0.308270210
     0.813298290  0.121450650  0.616601250
     0.593157620  0.368907190  0.148607390
     0.596510680  0.424586610  0.461054590
     0.843393330  0.347455170  0.229556220
     0.834823760  0.353225880  0.536064910
     0.628665820  0.678722650  0.385214770
     0.872355410  0.604526520  0.305144270
     0.816509770  0.656607870  0.651767320
     0.600464210  0.869432800  0.147669780
     0.586530870  0.924778820  0.463295060
     0.853490920  0.850206790  0.226504610
     0.837683970  0.855801620  0.544913630
     0.964659030  0.387554320  0.650821070
     0.544574630  0.216107370  0.651263590
     0.604065930  0.493524860  0.709902240
     0.067963660  0.017118220  0.103422470
     0.077878230  0.030636940  0.438558770
     0.297849850  0.242658180  0.268484810
     0.303854570  0.187565020  0.552563300
     0.150793550  0.270577460  0.107671660
     0.152563290  0.278471070  0.415059810
     0.414549870  0.491477590  0.267962230
     0.356012710  0.439186030  0.595123520
     0.461561620  0.310824300  0.184162140
     0.444820840  0.376834910  0.480731430
     0.219094880  0.437408230  0.194477140
     0.194622120  0.406382840  0.514004580
     0.263719420  0.072158670  0.356370560
     0.151472870  0.072719020  0.637226350
     0.010392970  0.146599630  0.336202620
     0.896585960  0.230284640  0.657933730
     0.047168040  0.522236800  0.109785680
     0.067279450  0.528992750  0.431343270
     0.304702730  0.744057370  0.268308350
     0.376231480  0.687979250  0.561743750
     0.162181720  0.764518770  0.106730200
     0.140424710  0.780191060  0.412201340
     0.418134260  0.994148900  0.268375910
     0.374025760  0.943749350  0.591755890
     0.472979340  0.811304180  0.185669740
     0.436220550  0.872142610  0.483714140
     0.229900540  0.936883940  0.192247800
     0.183441880  0.865827600  0.519663120
     0.273463250  0.579271410  0.358498040
     0.025109600  0.644209200  0.327061960
     0.927878980  0.541572920  0.677853680
     0.554352810  0.989716900  0.104591160
     0.571930130  0.082164120  0.441577700
     0.813818180  0.196820070  0.256566700
     0.782804280  0.200335450  0.555937050
     0.646879780  0.238729830  0.108354280
     0.655196980  0.326596900  0.410288960
     0.875465000  0.446794050  0.283635980
     0.918533170  0.428856140  0.586155740
     0.971504110  0.331227680  0.185972760
     0.942843530  0.328401110  0.487203130
     0.712653070  0.407217350  0.194626860
     0.702483860  0.436228040  0.514599740
     0.755190000  0.099409530  0.359906590
     0.667946990  0.097043900  0.651088310
     0.504645980  0.187864810  0.338000330
     0.394522650  0.149675200  0.662690270
     0.550585220  0.490909950  0.105798450
     0.584254040  0.580934560  0.438147600
     0.822542890  0.697598710  0.251507750
     0.830552760  0.718381270  0.586128860
     0.650995670  0.737777510  0.107590430
     0.644828700  0.832632490  0.411010140
     0.885953380  0.946521790  0.281652410
     0.886041420  0.978092000  0.593488020
     0.981491860  0.836529810  0.182945380
     0.933039520  0.830509240  0.486086910
     0.723159970  0.911446640  0.191712540
     0.689944940  0.907493650  0.519319340
     0.772605710  0.623934630  0.359856240
     0.672321180  0.573571790  0.657313790
     0.516571310  0.683355240  0.334295690
     0.403652560  0.607844500  0.676620660
     0.568952440  0.337135810  0.696615090
     0.542745620  0.271559020  0.584975860
     0.829725840  0.780035090  0.698818160
     0.120846780  0.365740070  0.672827610
     0.164207930  0.647468840  0.624815200
     0.704725220  0.474466540  0.758729270
     0.460119440  0.623930220  0.779505900
     0.099541930  0.113974870  0.107530950
     0.196114970  0.299730350  0.072810360
     0.092330130  0.614014030  0.109825910
     0.206428920  0.790040500  0.071129010
     0.588746660  0.085845650  0.108308260
     0.685490120  0.265978660  0.071851230
     0.589016970  0.585547950  0.108580270
     0.690978830  0.763712720  0.071174540
     0.614252350  0.229613270  0.561157160
     0.081633630  0.015766910  0.618875880
     0.768583910  0.858301490  0.694947210
     0.147482790  0.268831980  0.674109180
     0.115399450  0.614267150  0.658365140
     0.786538610  0.512595850  0.768552230
     0.517417670  0.587844820  0.809017970
     0.355947210  0.696793970  0.724176430

  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
                97          97
                98          98
                99          99
               100         100
               101         101
               102         102
               103         103
               104         104
               105         105
               106         106
               107         107
               108         108
               109         109
               110         110
               111         111
               112         112
               113         113
               114         114
               115         115
               116         116
               117         117

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

 
 
 KPOINTS: Automatic mesh                          

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    2    2    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.051311944  0.000000000  0.000000000     0.500000000  0.000000000  0.000000000
     0.000000000  0.051311944  0.000000000     0.000000000  0.500000000  0.000000000
     0.000000000  0.000000000  0.042684551     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.051311944  0.051311944  0.042684551

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
  0.500000  0.500000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.051312  0.000000  0.000000      1.000000
  0.000000  0.051312  0.000000      1.000000
  0.051312  0.051312  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    339
   number of dos      NEDOS =    301   number of ions     NIONS =    117
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 276480
   max r-space proj   IRMAX =   1419   max aug-charges    IRDMAX=   4355
   dimension x,y,z NGX =    48 NGY =   48 NGZ =  120
   dimension x,y,z NGXF=    96 NGYF=   96 NGZF=  240
   support grid    NGXF=    96 NGYF=   96 NGZF=  240
   ions per type =              31  70  16
   NGX,Y,Z   is equivalent  to a cutoff of   8.19,  8.19,  8.52 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  16.38, 16.38, 17.03 a.u.

 SYSTEM =  No title                                
 POSCAR =  No title                                

 Startparameter for this run:
   NWRITE =      1    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    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  =  400.0 eV  29.40 Ry    5.42 a.u.  15.89 15.89 38.20*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =    200;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-04   stopping-criterion for ELM
   LREAL  =      T    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=      1    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00050  -0.00050  -0.00050
 Ionic relaxation
   EDIFFG = -.2E-01   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=  -0.217E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  28.09 16.00  1.00
  Ionic Valenz
   ZVAL   =   4.00  6.00  1.00
  Atomic Wigner-Seitz radii
   RWIGS  =   1.11  0.73  0.32
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     560.0000    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
   ISMEAR =     1;   SIGMA  =   0.20  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     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.74E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      19.01       128.30
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.033697  1.953405 14.538235  1.068530
  Thomas-Fermi vector in A             =   2.167957
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      1    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
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser 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
 
 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



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


 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           59
 real space projection 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)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.20


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


  energy-cutoff  :      400.00
  volume of cell :     2224.50
      direct lattice vectors                 reciprocal lattice vectors
     9.744320000  0.000000000  0.000000000     0.102623888  0.000000000  0.000000000
     0.000000000  9.744320000  0.000000000     0.000000000  0.102623888  0.000000000
     0.000000000  0.000000000 23.427680000     0.000000000  0.000000000  0.042684551

  length of vectors
     9.744320000  9.744320000 23.427680000     0.102623888  0.102623888  0.042684551


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.250
   0.05131194  0.00000000  0.00000000       0.250
   0.00000000  0.05131194  0.00000000       0.250
   0.05131194  0.05131194  0.00000000       0.250
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.250
   0.50000000  0.00000000  0.00000000       0.250
   0.00000000  0.50000000  0.00000000       0.250
   0.50000000  0.50000000  0.00000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.12454183  0.12996141  0.38608484
   0.37021098  0.12385996  0.30722058
   0.30376155  0.08882148  0.60913219
   0.09692104  0.39740488  0.14974533
   0.08991688  0.38185898  0.46263623
   0.34796030  0.37074688  0.22869852
   0.34243191  0.34823832  0.53675820
   0.12534714  0.63108587  0.38204297
   0.37610382  0.62415586  0.30673109
   0.32165174  0.59465556  0.61533267
   0.11000770  0.89591956  0.14665234
   0.08477899  0.87589109  0.46363297
   0.35611173  0.87165061  0.22856386
   0.34223682  0.84018004  0.53886366
   0.62128712  0.17309682  0.38679877
   0.86595796  0.09880974  0.30827021
   0.81329829  0.12145065  0.61660125
   0.59315762  0.36890719  0.14860739
   0.59651068  0.42458661  0.46105459
   0.84339333  0.34745517  0.22955622
   0.83482376  0.35322588  0.53606491
   0.62866582  0.67872265  0.38521477
   0.87235541  0.60452652  0.30514427
   0.81650977  0.65660787  0.65176732
   0.60046421  0.86943280  0.14766978
   0.58653087  0.92477882  0.46329506
   0.85349092  0.85020679  0.22650461
   0.83768397  0.85580162  0.54491363
   0.96465903  0.38755432  0.65082107
   0.54457463  0.21610737  0.65126359
   0.60406593  0.49352486  0.70990224
   0.06796366  0.01711822  0.10342247
   0.07787823  0.03063694  0.43855877
   0.29784985  0.24265818  0.26848481
   0.30385457  0.18756502  0.55256330
   0.15079355  0.27057746  0.10767166
   0.15256329  0.27847107  0.41505981
   0.41454987  0.49147759  0.26796223
   0.35601271  0.43918603  0.59512352
   0.46156162  0.31082430  0.18416214
   0.44482084  0.37683491  0.48073143
   0.21909488  0.43740823  0.19447714
   0.19462212  0.40638284  0.51400458
   0.26371942  0.07215867  0.35637056
   0.15147287  0.07271902  0.63722635
   0.01039297  0.14659963  0.33620262
   0.89658596  0.23028464  0.65793373
   0.04716804  0.52223680  0.10978568
   0.06727945  0.52899275  0.43134327
   0.30470273  0.74405737  0.26830835
   0.37623148  0.68797925  0.56174375
   0.16218172  0.76451877  0.10673020
   0.14042471  0.78019106  0.41220134
   0.41813426  0.99414890  0.26837591
   0.37402576  0.94374935  0.59175589
   0.47297934  0.81130418  0.18566974
   0.43622055  0.87214261  0.48371414
   0.22990054  0.93688394  0.19224780
   0.18344188  0.86582760  0.51966312
   0.27346325  0.57927141  0.35849804
   0.02510960  0.64420920  0.32706196
   0.92787898  0.54157292  0.67785368
   0.55435281  0.98971690  0.10459116
   0.57193013  0.08216412  0.44157770
   0.81381818  0.19682007  0.25656670
   0.78280428  0.20033545  0.55593705
   0.64687978  0.23872983  0.10835428
   0.65519698  0.32659690  0.41028896
   0.87546500  0.44679405  0.28363598
   0.91853317  0.42885614  0.58615574
   0.97150411  0.33122768  0.18597276
   0.94284353  0.32840111  0.48720313
   0.71265307  0.40721735  0.19462686
   0.70248386  0.43622804  0.51459974
   0.75519000  0.09940953  0.35990659
   0.66794699  0.09704390  0.65108831
   0.50464598  0.18786481  0.33800033
   0.39452265  0.14967520  0.66269027
   0.55058522  0.49090995  0.10579845
   0.58425404  0.58093456  0.43814760
   0.82254289  0.69759871  0.25150775
   0.83055276  0.71838127  0.58612886
   0.65099567  0.73777751  0.10759043
   0.64482870  0.83263249  0.41101014
   0.88595338  0.94652179  0.28165241
   0.88604142  0.97809200  0.59348802
   0.98149186  0.83652981  0.18294538
   0.93303952  0.83050924  0.48608691
   0.72315997  0.91144664  0.19171254
   0.68994494  0.90749365  0.51931934
   0.77260571  0.62393463  0.35985624
   0.67232118  0.57357179  0.65731379
   0.51657131  0.68335524  0.33429569
   0.40365256  0.60784450  0.67662066
   0.56895244  0.33713581  0.69661509
   0.54274562  0.27155902  0.58497586
   0.82972584  0.78003509  0.69881816
   0.12084678  0.36574007  0.67282761
   0.16420793  0.64746884  0.62481520
   0.70472522  0.47446654  0.75872927
   0.46011944  0.62393022  0.77950590
   0.09954193  0.11397487  0.10753095
   0.19611497  0.29973035  0.07281036
   0.09233013  0.61401403  0.10982591
   0.20642892  0.79004050  0.07112901
   0.58874666  0.08584565  0.10830826
   0.68549012  0.26597866  0.07185123
   0.58901697  0.58554795  0.10858027
   0.69097883  0.76371272  0.07117454
   0.61425235  0.22961327  0.56115716
   0.08163363  0.01576691  0.61887588
   0.76858391  0.85830149  0.69494721
   0.14748279  0.26883198  0.67410918
   0.11539945  0.61426715  0.65836514
   0.78653861  0.51259585  0.76855223
   0.51741767  0.58784482  0.80901797
   0.35594721  0.69679397  0.72417643
 
 position of ions in cartesian coordinates  (Angst):
   1.21357544  1.26638557  9.04507208
   3.60745426  1.20693109  7.19746544
   2.95994975  0.86550492 14.27055403
   0.94442963  3.87244032  3.50818567
   0.87617885  3.72095610 10.83849355
   3.39063651  3.61267624  5.35787574
   3.33676611  3.39334563 12.57499935
   1.22142264  6.14950266  8.95038045
   3.66487598  6.08197443  7.18599782
   3.13427748  5.79451407 14.41581689
   1.07195023  8.73012689  3.43572409
   0.82611361  8.53496307 10.86184486
   3.47006665  8.49364247  5.35472097
   3.33486509  8.18698317 12.62432539
   6.05402051  1.68671081  9.06179781
   8.43817147  0.96283373  7.22205583
   7.92503879  1.18345400 14.44553677
   5.77991766  3.59474971  3.48152638
   5.81259095  4.13730780 10.80143940
   8.21829449  3.38571436  5.37796966
   8.13478986  3.44194601 12.55875717
   6.12592092  6.61369069  9.02468836
   8.50051027  5.89069986  7.14882231
   7.95633248  6.39819720 15.26939621
   5.85111541  8.47203142  3.45956035
   5.71534449  9.01134075 10.85392841
   8.31668864  8.28468703  5.30647752
   8.16266066  8.33920484 12.76606215
   9.39994628  3.77645331 15.24722777
   5.30650946  2.10581937 15.25759498
   5.88621172  4.80906416 16.63136251
   0.66225965  0.16680541  2.42294853
   0.75887039  0.29853615 10.27441452
   2.90234425  2.36453896  6.28997621
   2.96085616  1.82769358 12.94527617
   1.46938061  2.63659336  2.52249720
   1.48662552  2.71351122  9.72388841
   4.03950659  4.78911491  6.27773338
   3.46910177  4.27956922 13.94236339
   4.49760412  3.02877144  4.31449168
   4.33447661  3.67199995 11.26242211
   2.13493062  4.26224576  4.55614820
   1.89646022  3.95992444 12.04193482
   2.56976642  0.70313717  8.34893544
   1.47600012  0.70859740 14.92873502
   0.10127243  1.42851371  7.87644740
   8.73662050  2.24396722 15.41386089
   0.45962048  5.08884249  2.57202378
   0.65559249  5.15467463 10.10537210
   2.96912091  7.25033311  6.28584217
   3.66611994  6.70388997 13.16035282
   1.58035058  7.44971554  2.50044097
   1.36834331  7.60243135  9.65692109
   4.07443403  9.68730501  6.28742494
   3.64462669  9.19619567 13.86346763
   4.60886204  7.90560755  4.34981125
   4.25067263  8.49843668 11.33230008
   2.24022443  9.12929691  4.50391994
   1.78751638  8.43690120 12.17450128
   2.66471342  5.64460599  8.39877736
   0.24467598  6.27738059  7.66230294
   9.04154970  5.27725984 15.88053910
   5.40179117  9.64411818  2.45032823
   5.57307020  0.80063348 10.34514105
   7.93010477  1.91787774  6.01076255
   7.62789540  1.95213273 13.02431531
   6.30340358  2.32625986  2.53848940
   6.38444904  3.18246470  9.61211846
   8.53081111  4.35370420  6.64493298
   8.95048114  4.17891146 13.73226911
   9.46664693  3.22758851  4.35691031
   9.18736907  3.20004550 11.41403902
   6.94431956  3.96805617  4.55965580
   6.84522753  4.25074561 12.05587804
   7.35881302  0.96867827  8.43177642
   6.50868921  0.94562682 15.25348858
   4.91743192  1.83061483  7.91856357
   3.84435495  1.45848304 15.52529558
   5.36507857  4.78358364  2.47861223
   5.69315833  5.66081225 10.26478177
   8.01512113  6.79762506  5.89224308
   8.09317187  7.00013698 13.73163937
   6.34351013  7.18914015  2.52059417
   6.28341720  8.11343742  9.62901404
   8.63301324  9.22321121  6.59846253
   8.63387113  9.53084144 13.90404742
   9.56397076  8.15141416  4.28598582
   9.09183566  8.09274780 11.38788858
   7.04670216  8.88142772  4.49138004
   6.72304428  8.84290852 12.16644732
   7.52851727  6.07981869  8.43059684
   6.55131272  5.58906706 15.39933713
   5.03363615  6.65883213  7.83177245
   3.93331971  5.92303132 15.85165230
   5.54405464  3.28515922 16.32007541
   5.28868700  2.64615799 13.70462726
   8.08511410  7.60091153 16.37168823
   1.17756970  3.56388828 15.76278994
   1.60009462  6.30914357 14.63797056
   6.86706806  4.62335380 17.77526654
   4.48355106  6.07977572 18.26201478
   0.96996842  1.11060761  2.51920069
   1.91100702  2.92066844  1.70577781
   0.89969433  5.98314919  2.57296628
   2.01150945  7.69840744  1.66638768
   5.73693585  0.83650748  2.53741126
   6.67963509  2.59178118  1.68330762
   5.73956984  5.70576660  2.54378382
   6.73311883  7.44186113  1.66745435
   5.98547146  2.23742518 13.14661037
   0.79546421  0.15363782 14.49882608
   7.48932757  8.36356438 16.28100085
   1.43711950  2.61958484 15.79281415
   1.12448917  5.98561568 15.42396782
   7.66428391  4.99489799 18.00539571
   5.04188335  5.72814804 18.95341412
   3.46846352  6.78978342 16.96577367
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   40373
 k-point  2 :   0.5000 0.0000 0.0000  plane waves:   40412
 k-point  3 :   0.0000 0.5000 0.0000  plane waves:   40412
 k-point  4 :   0.5000 0.5000 0.0000  plane waves:   40468

 maximum and minimum number of plane-waves per node :     40468    40373

 maximum number of plane-waves:     40468
 maximum index in each direction: 
   IXMAX=   15   IYMAX=   15   IZMAX=   38
   IXMIN=  -16   IYMIN=  -16   IZMIN=  -38

 The following grids will avoid any aliasing or wrap around errors in the Hartre
 e energy
  - symmetry arguments have not been applied
  - exchange correlation energies might require even more grid points
  - we recommend to set PREC=Normal or Accurate and rely on VASP defaults
 WARNING: aliasing errors must be expected set NGX to    64 to avoid them
 WARNING: aliasing errors must be expected set NGY to    64 to avoid them
 WARNING: aliasing errors must be expected set NGZ to   160 to avoid them

 serial   3D FFT for wavefunctions
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP MPI-rank0   426130. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12064. kBytes
   fftplans  :      26030. kBytes
   grid      :      58576. kBytes
   one-center:        359. kBytes
   wavefun   :     299101. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 31   NGY = 31   NGZ = 77
  (NGX  = 96   NGY  = 96   NGZ  =240)
  gives a total of  73997 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     560.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator         1342
 Maximum index for augmentation-charges         1361 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.136
 Maximum number of real-space cells 4x 4x 2
 Maximum number of reciprocal cells 2x 2x 5



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



 eigenvalue-minimisations  :  2892
 total energy-change (2. order) : 0.4231518E+04  (-0.2385894E+05)
 number of electron     560.0000000 magnetization 
 augmentation part      560.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46050.11595881
  -Hartree energ DENC   =    -76162.07776079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.20186279
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02191856
  eigenvalues    EBANDS =     -1928.80431026
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4231.51758551 eV

  energy without entropy =     4231.49566695  energy(sigma->0) =     4231.51027932


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




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



 eigenvalue-minimisations  :  3369
 total energy-change (2. order) :-0.4655635E+04  (-0.4556235E+04)
 number of electron     560.0000000 magnetization 
 augmentation part      560.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46050.11595881
  -Hartree energ DENC   =    -76162.07776079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.20186279
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01901631
  eigenvalues    EBANDS =     -6584.43676423
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -424.11777071 eV

  energy without entropy =     -424.13678702  energy(sigma->0) =     -424.12410948


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5146789E+03  (-0.5122853E+03)
 number of electron     560.0000000 magnetization 
 augmentation part      560.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46050.11595881
  -Hartree energ DENC   =    -76162.07776079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.20186279
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01432990
  eigenvalues    EBANDS =     -7099.11093588
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -938.79662877 eV

  energy without entropy =     -938.81095867  energy(sigma->0) =     -938.80140540


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.1233533E+02  (-0.1229055E+02)
 number of electron     560.0000000 magnetization 
 augmentation part      560.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46050.11595881
  -Hartree energ DENC   =    -76162.07776079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.20186279
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01412150
  eigenvalues    EBANDS =     -7111.44605318
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -951.13195447 eV

  energy without entropy =     -951.14607597  energy(sigma->0) =     -951.13666164


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




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



 eigenvalue-minimisations  :  3201
 total energy-change (2. order) :-0.4008250E+00  (-0.4003398E+00)
 number of electron     560.0000349 magnetization 
 augmentation part       51.9150167 magnetization 

 Broyden mixing:
  rms(total) = 0.81570E+01    rms(broyden)= 0.81515E+01
  rms(prec ) = 0.84718E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46050.11595881
  -Hartree energ DENC   =    -76162.07776079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.20186279
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01406095
  eigenvalues    EBANDS =     -7111.84681764
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -951.53277948 eV

  energy without entropy =     -951.54684043  energy(sigma->0) =     -951.53746646


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) : 0.1091464E+03  (-0.4747721E+02)
 number of electron     560.0000293 magnetization 
 augmentation part       42.1631454 magnetization 

 Broyden mixing:
  rms(total) = 0.37871E+01    rms(broyden)= 0.37847E+01
  rms(prec ) = 0.38203E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1271
  1.1271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46050.11595881
  -Hartree energ DENC   =    -77477.39612886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.32569097
  PAW double counting   =     45954.10080315   -45557.55051474
  entropy T*S    EENTRO =         0.01159619
  eigenvalues    EBANDS =     -5747.71097953
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -842.38640302 eV

  energy without entropy =     -842.39799920  energy(sigma->0) =     -842.39026841


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




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



 eigenvalue-minimisations  :  3462
 total energy-change (2. order) : 0.5651359E+00  (-0.1479058E+01)
 number of electron     560.0000296 magnetization 
 augmentation part       41.5546463 magnetization 

 Broyden mixing:
  rms(total) = 0.14684E+01    rms(broyden)= 0.14681E+01
  rms(prec ) = 0.14969E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2695
  1.2695  1.2695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46050.11595881
  -Hartree energ DENC   =    -77682.51119395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1809.87567467
  PAW double counting   =     65524.14533220   -65127.17213527
  entropy T*S    EENTRO =         0.01159694
  eigenvalues    EBANDS =     -5553.00367152
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -841.82126713 eV

  energy without entropy =     -841.83286407  energy(sigma->0) =     -841.82513277


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




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



 eigenvalue-minimisations  :  3147
 total energy-change (2. order) : 0.3629717E+00  (-0.1006927E+00)
 number of electron     560.0000295 magnetization 
 augmentation part       41.7132895 magnetization 

 Broyden mixing:
  rms(total) = 0.60785E+00    rms(broyden)= 0.60783E+00
  rms(prec ) = 0.62550E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5278
  1.0767  1.0767  2.4298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46050.11595881
  -Hartree energ DENC   =    -77785.14328177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1814.02386909
  PAW double counting   =     75665.52041990   -75268.69109469
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5454.01293362
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -841.45829545 eV

  energy without entropy =     -841.46989129  energy(sigma->0) =     -841.46216073


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




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



 eigenvalue-minimisations  :  3156
 total energy-change (2. order) : 0.4879764E-01  (-0.4401777E-01)
 number of electron     560.0000297 magnetization 
 augmentation part       41.6794142 magnetization 

 Broyden mixing:
  rms(total) = 0.97491E-01    rms(broyden)= 0.97421E-01
  rms(prec ) = 0.11025E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4158
  2.5254  1.1379  1.1379  0.8619

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46050.11595881
  -Hartree energ DENC   =    -77904.99724151
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.35127086
  PAW double counting   =     83208.24629892   -82811.88083903
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5338.97371270
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -841.40949781 eV

  energy without entropy =     -841.42109366  energy(sigma->0) =     -841.41336309


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




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



 eigenvalue-minimisations  :  3210
 total energy-change (2. order) : 0.5222500E-02  (-0.7470369E-02)
 number of electron     560.0000296 magnetization 
 augmentation part       41.6325210 magnetization 

 Broyden mixing:
  rms(total) = 0.66200E-01    rms(broyden)= 0.66169E-01
  rms(prec ) = 0.76064E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3824
  2.5521  1.5999  1.0137  1.0137  0.7324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46050.11595881
  -Hartree energ DENC   =    -77930.70775708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.15914069
  PAW double counting   =     83302.74108810   -82906.40036290
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5314.04110976
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -841.40427531 eV

  energy without entropy =     -841.41587115  energy(sigma->0) =     -841.40814059


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) : 0.3334175E-02  (-0.1155155E-02)
 number of electron     560.0000296 magnetization 
 augmentation part       41.6345683 magnetization 

 Broyden mixing:
  rms(total) = 0.32207E-01    rms(broyden)= 0.32201E-01
  rms(prec ) = 0.43023E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4259
  2.5727  2.0881  1.0519  1.0519  0.9832  0.8077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46050.11595881
  -Hartree energ DENC   =    -77948.49270876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.39414500
  PAW double counting   =     82958.63764182   -82562.20309310
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5296.58165174
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -841.40094114 eV

  energy without entropy =     -841.41253698  energy(sigma->0) =     -841.40480642


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




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



 eigenvalue-minimisations  :  3138
 total energy-change (2. order) : 0.2909753E-02  (-0.5496415E-03)
 number of electron     560.0000296 magnetization 
 augmentation part       41.6357185 magnetization 

 Broyden mixing:
  rms(total) = 0.13397E-01    rms(broyden)= 0.13388E-01
  rms(prec ) = 0.24442E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4970
  2.9172  2.5335  1.1399  1.1399  0.8031  0.9725  0.9725

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46050.11595881
  -Hartree energ DENC   =    -77965.25849343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.53310829
  PAW double counting   =     82689.31303394   -82292.81271231
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5280.01769351
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -841.39803138 eV

  energy without entropy =     -841.40962723  energy(sigma->0) =     -841.40189666


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




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



 eigenvalue-minimisations  :  3039
 total energy-change (2. order) :-0.6596278E-03  (-0.5026143E-03)
 number of electron     560.0000296 magnetization 
 augmentation part       41.6383636 magnetization 

 Broyden mixing:
  rms(total) = 0.12636E-01    rms(broyden)= 0.12629E-01
  rms(prec ) = 0.17945E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4534
  2.9115  2.5540  1.1119  1.1119  1.1643  1.1643  0.8047  0.8047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46050.11595881
  -Hartree energ DENC   =    -77982.83860439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.63342822
  PAW double counting   =     82518.35963752   -82121.80799872
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5262.58987928
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -841.39869101 eV

  energy without entropy =     -841.41028685  energy(sigma->0) =     -841.40255629


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




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



 eigenvalue-minimisations  :  3093
 total energy-change (2. order) :-0.2768312E-02  (-0.2543379E-03)
 number of electron     560.0000296 magnetization 
 augmentation part       41.6377462 magnetization 

 Broyden mixing:
  rms(total) = 0.96287E-02    rms(broyden)= 0.96222E-02
  rms(prec ) = 0.13568E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3847
  2.9721  2.5513  1.4309  1.1030  1.1030  1.0679  0.8310  0.8310  0.5725

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46050.11595881
  -Hartree energ DENC   =    -77990.00383415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.65812755
  PAW double counting   =     82572.01669193   -82175.47345708
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5255.44371322
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -841.40145932 eV

  energy without entropy =     -841.41305517  energy(sigma->0) =     -841.40532460


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




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



 eigenvalue-minimisations  :  3039
 total energy-change (2. order) :-0.2808104E-02  (-0.5304439E-04)
 number of electron     560.0000296 magnetization 
 augmentation part       41.6367909 magnetization 

 Broyden mixing:
  rms(total) = 0.48808E-02    rms(broyden)= 0.48785E-02
  rms(prec ) = 0.82875E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6528
  4.7026  2.7227  2.4728  1.0127  1.0127  1.0740  1.0740  0.8137  0.8214  0.8214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46050.11595881
  -Hartree energ DENC   =    -77996.54652366
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.68384435
  PAW double counting   =     82616.04509781   -82219.50365881
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5248.92775276
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -841.40426743 eV

  energy without entropy =     -841.41586327  energy(sigma->0) =     -841.40813271


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




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



 eigenvalue-minimisations  :  3147
 total energy-change (2. order) :-0.4575698E-02  (-0.1143125E-03)
 number of electron     560.0000296 magnetization 
 augmentation part       41.6359729 magnetization 

 Broyden mixing:
  rms(total) = 0.38245E-02    rms(broyden)= 0.38207E-02
  rms(prec ) = 0.47078E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6711
  5.2964  2.6628  2.5113  1.1364  1.1364  1.0361  1.0361  0.9690  0.9690  0.8140
  0.8140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46050.11595881
  -Hartree energ DENC   =    -78006.79595140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.71243054
  PAW double counting   =     82669.72961909   -82273.19130137
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5238.70836563
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -841.40884313 eV

  energy without entropy =     -841.42043897  energy(sigma->0) =     -841.41270841


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




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



 eigenvalue-minimisations  :  3075
 total energy-change (2. order) :-0.1463681E-02  (-0.4280300E-04)
 number of electron     560.0000296 magnetization 
 augmentation part       41.6356344 magnetization 

 Broyden mixing:
  rms(total) = 0.25393E-02    rms(broyden)= 0.25355E-02
  rms(prec ) = 0.31361E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6544
  5.6849  2.6794  2.4878  1.7252  1.0529  1.0529  0.9991  0.9991  0.8886  0.8540
  0.7147  0.7147

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46050.11595881
  -Hartree energ DENC   =    -78008.50452411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.71347463
  PAW double counting   =     82657.35557368   -82260.81713363
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5237.00242301
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -841.41030681 eV

  energy without entropy =     -841.42190265  energy(sigma->0) =     -841.41417209


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




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



 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.8441092E-03  (-0.3930900E-05)
 number of electron     560.0000296 magnetization 
 augmentation part       41.6356666 magnetization 

 Broyden mixing:
  rms(total) = 0.18756E-02    rms(broyden)= 0.18753E-02
  rms(prec ) = 0.22709E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7453
  6.4089  2.8847  2.5144  2.3208  1.0852  1.0852  0.9555  0.9555  0.9507  0.9507
  0.9474  0.8147  0.8147

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46050.11595881
  -Hartree energ DENC   =    -78009.16813396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.70921252
  PAW double counting   =     82649.24881197   -82252.70997859
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5236.33578850
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -841.41115092 eV

  energy without entropy =     -841.42274676  energy(sigma->0) =     -841.41501620


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




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



 eigenvalue-minimisations  :  2733
 total energy-change (2. order) :-0.6910761E-03  (-0.5103327E-05)
 number of electron     560.0000296 magnetization 
 augmentation part       41.6359773 magnetization 

 Broyden mixing:
  rms(total) = 0.73633E-03    rms(broyden)= 0.73523E-03
  rms(prec ) = 0.95166E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8074
  7.2456  3.3757  2.5766  2.3898  1.0173  1.0173  1.2120  1.0791  1.0791  0.9855
  0.8328  0.8328  0.8297  0.8297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46050.11595881
  -Hartree energ DENC   =    -78009.80813921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.70423339
  PAW double counting   =     82647.93754843   -82251.39804745
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5235.69216280
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -841.41184199 eV

  energy without entropy =     -841.42343784  energy(sigma->0) =     -841.41570727


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




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



 eigenvalue-minimisations  :  2535
 total energy-change (2. order) :-0.2034512E-03  (-0.2859048E-05)
 number of electron     560.0000296 magnetization 
 augmentation part       41.6360205 magnetization 

 Broyden mixing:
  rms(total) = 0.56760E-03    rms(broyden)= 0.56662E-03
  rms(prec ) = 0.67158E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8071
  7.5330  3.5781  2.6448  2.4091  1.2030  1.2030  1.0512  1.0512  1.1197  1.1197
  0.9718  0.8205  0.8205  0.7901  0.7901

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46050.11595881
  -Hartree energ DENC   =    -78009.96089208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.70384115
  PAW double counting   =     82648.91953920   -82252.38006671
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5235.53919265
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -841.41204544 eV

  energy without entropy =     -841.42364129  energy(sigma->0) =     -841.41591072


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




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



 eigenvalue-minimisations  :  2022
 total energy-change (2. order) :-0.6798378E-04  (-0.5799516E-06)
 number of electron     560.0000296 magnetization 
 augmentation part       41.6359602 magnetization 

 Broyden mixing:
  rms(total) = 0.34088E-03    rms(broyden)= 0.34076E-03
  rms(prec ) = 0.40944E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7997
  7.5862  3.7238  2.6224  2.3713  1.8426  1.0135  1.0135  1.1436  1.1436  1.1714
  0.9565  0.9565  0.8107  0.8107  0.8142  0.8142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46050.11595881
  -Hartree energ DENC   =    -78010.01891036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.70527147
  PAW double counting   =     82648.23660573   -82251.69676837
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5235.48303753
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -841.41211343 eV

  energy without entropy =     -841.42370927  energy(sigma->0) =     -841.41597871


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




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



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.2973521E-04  (-0.1999560E-06)
 number of electron     560.0000296 magnetization 
 augmentation part       41.6359386 magnetization 

 Broyden mixing:
  rms(total) = 0.20674E-03    rms(broyden)= 0.20666E-03
  rms(prec ) = 0.25559E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8760
  7.8914  4.5598  2.8229  2.5491  2.1237  1.1564  1.1564  1.0832  1.0832  1.1603
  1.0860  1.0860  0.8158  0.8158  0.8886  0.8067  0.8067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46050.11595881
  -Hartree energ DENC   =    -78010.03090526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.70573441
  PAW double counting   =     82648.56455405   -82252.02454820
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5235.47170381
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -841.41214316 eV

  energy without entropy =     -841.42373901  energy(sigma->0) =     -841.41600844


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




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



 eigenvalue-minimisations  :  2013
 total energy-change (2. order) :-0.1785121E-04  (-0.2031320E-06)
 number of electron     560.0000296 magnetization 
 augmentation part       41.6359253 magnetization 

 Broyden mixing:
  rms(total) = 0.11306E-03    rms(broyden)= 0.11296E-03
  rms(prec ) = 0.13203E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8612
  7.9383  4.6828  2.9196  2.5247  2.1884  1.5278  1.0976  1.0976  1.0841  1.0841
  1.1480  1.1480  0.8167  0.8167  0.8869  0.8869  0.8270  0.8270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46050.11595881
  -Hartree energ DENC   =    -78010.04284995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.70629792
  PAW double counting   =     82648.19685981   -82251.65662968
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5235.46056476
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -841.41216101 eV

  energy without entropy =     -841.42375686  energy(sigma->0) =     -841.41602629


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




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



 eigenvalue-minimisations  :  2013
 total energy-change (2. order) :-0.2208202E-05  (-0.1007977E-06)
 number of electron     560.0000296 magnetization 
 augmentation part       41.6359253 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46050.11595881
  -Hartree energ DENC   =    -78010.05490151
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.70644780
  PAW double counting   =     82648.42624039   -82251.88602077
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5235.44865476
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -841.41216322 eV

  energy without entropy =     -841.42375906  energy(sigma->0) =     -841.41602850


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -90.2536       2 -90.2739       3 -90.1692       4 -89.9807       5 -90.0204
       6 -90.2224       7 -90.2964       8 -90.1508       9 -90.2213      10 -89.5981
      11 -89.9556      12 -90.3473      13 -90.2103      14 -90.1184      15 -90.3993
      16 -90.2541      17 -91.1161      18 -89.9933      19 -90.3265      20 -90.1933
      21 -90.3844      22 -90.1932      23 -90.1532      24 -90.6757      25 -89.9735
      26 -90.4918      27 -90.1886      28 -91.1719      29 -90.7571      30 -90.5976
      31 -90.8015      32 -75.4813      33 -76.2351      34 -76.1393      35 -75.9653
      36 -76.4948      37 -76.0632      38 -76.1340      39 -75.6995      40 -76.0749
      41 -76.1917      42 -76.0834      43 -75.6906      44 -76.1542      45 -76.2655
      46 -76.1578      47 -76.6886      48 -75.5087      49 -75.9536      50 -76.0937
      51 -75.8915      52 -76.4687      53 -76.1618      54 -76.1474      55 -76.1151
      56 -76.0635      57 -76.2111      58 -76.0643      59 -76.2469      60 -76.0903
      61 -76.0495      62 -76.4922      63 -75.5079      64 -76.4303      65 -76.1222
      66 -76.8525      67 -76.5437      68 -76.3654      69 -76.1056      70 -76.5228
      71 -76.0859      72 -76.2938      73 -76.0687      74 -76.4791      75 -76.2289
      76 -76.6988      77 -76.2509      78 -76.2910      79 -75.5334      80 -76.0508
      81 -76.0823      82 -76.5249      83 -76.5302      84 -76.1758      85 -76.1460
      86 -76.8762      87 -76.0639      88 -76.4643      89 -76.0518      90 -76.3945
      91 -76.1440      92 -76.4682      93 -76.1556      94 -75.5223      95 -76.7839
      96 -76.3800      97 -76.2562      98 -76.2466      99 -75.6949     100 -76.5967
     101 -73.8849     102 -38.9692     103 -40.7113     104 -39.0066     105 -40.6738
     106 -38.9789     107 -40.7534     108 -39.0089     109 -40.7388     110 -40.3789
     111 -40.2711     112 -40.4965     113 -40.1115     114 -39.8542     115 -41.7076
     116 -38.5807     117 -38.2310
 
 
 
 E-fermi :  -0.4429     XC(G=0):  -6.1524     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.3838      2.00000
      2     -21.9796      2.00000
      3     -21.8173      2.00000
      4     -21.7834      2.00000
      5     -21.6252      2.00000
      6     -21.5844      2.00000
      7     -21.4949      2.00000
      8     -21.4433      2.00000
      9     -21.4400      2.00000
     10     -21.4081      2.00000
     11     -21.3996      2.00000
     12     -21.3563      2.00000
     13     -21.3214      2.00000
     14     -21.2415      2.00000
     15     -21.1421      2.00000
     16     -21.0771      2.00000
     17     -21.0291      2.00000
     18     -21.0208      2.00000
     19     -20.9699      2.00000
     20     -20.9344      2.00000
     21     -20.9237      2.00000
     22     -20.8791      2.00000
     23     -20.8398      2.00000
     24     -20.8082      2.00000
     25     -20.7762      2.00000
     26     -20.6415      2.00000
     27     -20.5701      2.00000
     28     -20.5417      2.00000
     29     -20.4834      2.00000
     30     -20.4736      2.00000
     31     -20.4206      2.00000
     32     -20.4073      2.00000
     33     -20.4034      2.00000
     34     -20.3604      2.00000
     35     -20.3306      2.00000
     36     -20.2644      2.00000
     37     -20.2370      2.00000
     38     -20.1886      2.00000
     39     -20.1733      2.00000
     40     -20.1491      2.00000
     41     -20.1245      2.00000
     42     -20.0748      2.00000
     43     -20.0539      2.00000
     44     -20.0010      2.00000
     45     -19.9733      2.00000
     46     -19.9323      2.00000
     47     -19.9125      2.00000
     48     -19.8998      2.00000
     49     -19.8739      2.00000
     50     -19.8597      2.00000
     51     -19.8507      2.00000
     52     -19.8246      2.00000
     53     -19.8053      2.00000
     54     -19.8043      2.00000
     55     -19.7988      2.00000
     56     -19.7912      2.00000
     57     -19.7792      2.00000
     58     -19.7451      2.00000
     59     -19.7223      2.00000
     60     -19.7182      2.00000
     61     -19.6947      2.00000
     62     -19.6877      2.00000
     63     -19.6856      2.00000
     64     -19.6726      2.00000
     65     -19.6128      2.00000
     66     -19.5856      2.00000
     67     -19.5743      2.00000
     68     -19.4650      2.00000
     69     -18.6067      2.00000
     70     -17.4474      2.00000
     71     -11.6648      2.00000
     72     -11.3998      2.00000
     73     -11.2336      2.00000
     74     -11.0728      2.00000
     75     -10.9052      2.00000
     76     -10.8628      2.00000
     77     -10.8045      2.00000
     78     -10.7758      2.00000
     79     -10.7593      2.00000
     80     -10.5795      2.00000
     81     -10.4554      2.00000
     82     -10.1668      2.00000
     83     -10.0301      2.00000
     84     -10.0016      2.00000
     85      -9.9869      2.00000
     86      -9.9233      2.00000
     87      -9.8905      2.00000
     88      -9.8337      2.00000
     89      -9.7634      2.00000
     90      -9.6621      2.00000
     91      -9.6452      2.00000
     92      -9.5035      2.00000
     93      -9.1073      2.00000
     94      -8.9763      2.00000
     95      -8.9603      2.00000
     96      -8.8897      2.00000
     97      -8.8582      2.00000
     98      -8.8059      2.00000
     99      -8.7703      2.00000
    100      -8.7525      2.00000
    101      -8.7047      2.00000
    102      -8.6352      2.00000
    103      -8.5991      2.00000
    104      -8.4551      2.00000
    105      -8.3942      2.00000
    106      -8.3273      2.00000
    107      -8.2393      2.00000
    108      -8.1437      2.00000
    109      -8.1176      2.00000
    110      -8.0898      2.00000
    111      -8.0653      2.00000
    112      -8.0549      2.00000
    113      -8.0264      2.00000
    114      -7.9637      2.00000
    115      -7.9508      2.00000
    116      -7.9208      2.00000
    117      -7.9121      2.00000
    118      -7.8972      2.00000
    119      -7.8653      2.00000
    120      -7.8594      2.00000
    121      -7.8270      2.00000
    122      -7.7696      2.00000
    123      -7.7441      2.00000
    124      -7.7281      2.00000
    125      -7.6965      2.00000
    126      -7.6642      2.00000
    127      -7.6387      2.00000
    128      -7.5705      2.00000
    129      -7.5690      2.00000
    130      -7.5323      2.00000
    131      -7.4842      2.00000
    132      -7.4630      2.00000
    133      -7.4329      2.00000
    134      -7.3563      2.00000
    135      -7.3109      2.00000
    136      -7.2832      2.00000
    137      -7.1458      2.00000
    138      -7.0730      2.00000
    139      -6.8877      2.00000
    140      -6.6788      2.00000
    141      -6.4954      2.00000
    142      -6.2822      2.00000
    143      -6.0071      2.00000
    144      -5.8205      2.00000
    145      -5.7826      2.00000
    146      -5.7680      2.00000
    147      -5.7304      2.00000
    148      -5.7017      2.00000
    149      -5.6242      2.00000
    150      -5.5994      2.00000
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    154      -5.4659      2.00000
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    158      -5.3876      2.00000
    159      -5.3532      2.00000
    160      -5.3451      2.00000
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    162      -5.2770      2.00000
    163      -5.2627      2.00000
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    166      -5.1999      2.00000
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    192      -4.5533      2.00000
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    195      -4.5115      2.00000
    196      -4.4605      2.00000
    197      -4.4509      2.00000
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    199      -4.3940      2.00000
    200      -4.3772      2.00000
    201      -4.3553      2.00000
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    203      -4.2879      2.00000
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    207      -4.1954      2.00000
    208      -4.1812      2.00000
    209      -4.1596      2.00000
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    213      -4.0540      2.00000
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    215      -3.9744      2.00000
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    217      -3.9310      2.00000
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    221      -3.8638      2.00000
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    231      -3.6495      2.00000
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    239      -3.4880      2.00000
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    255      -3.1135      2.00000
    256      -3.1011      2.00000
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    263      -2.9817      2.00000
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    265      -2.9475      2.00000
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    267      -2.8232      2.00000
    268      -2.8035      2.00000
    269      -2.7910      2.00000
    270      -2.7387      2.00000
    271      -2.6878      2.00000
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    273      -2.5935      2.00000
    274      -2.5597      2.00000
    275      -2.5245      2.00000
    276      -2.4532      2.00000
    277      -2.4404      2.00000
    278      -2.2948      2.00000
    279      -1.3062      2.00000
    280      -0.6111      1.99968
    281       2.0147     -0.00000
    282       2.7204     -0.00000
    283       3.0812     -0.00000
    284       3.2307     -0.00000
    285       3.7002     -0.00000
    286       4.3652     -0.00000
    287       4.4015     -0.00000
    288       4.4201     -0.00000
    289       4.4724     -0.00000
    290       4.6262     -0.00000
    291       4.6763     -0.00000
    292       4.9214      0.00000
    293       5.0153      0.00000
    294       5.1220      0.00000
    295       5.2165      0.00000
    296       5.2411      0.00000
    297       5.3185      0.00000
    298       5.3560      0.00000
    299       5.4269      0.00000
    300       5.4712      0.00000
    301       5.5083      0.00000
    302       5.5693      0.00000
    303       5.7414      0.00000
    304       5.7871      0.00000
    305       5.7999      0.00000
    306       5.8591      0.00000
    307       5.9275      0.00000
    308       5.9776      0.00000
    309       6.0754      0.00000
    310       6.1098      0.00000
    311       6.1732      0.00000
    312       6.2072      0.00000
    313       6.2315      0.00000
    314       6.2837      0.00000
    315       6.3293      0.00000
    316       6.3533      0.00000
    317       6.3823      0.00000
    318       6.3866      0.00000
    319       6.4251      0.00000
    320       6.4554      0.00000
    321       6.4808      0.00000
    322       6.5620      0.00000
    323       6.5867      0.00000
    324       6.6154      0.00000
    325       6.6385      0.00000
    326       6.6773      0.00000
    327       6.7022      0.00000
    328       6.7416      0.00000
    329       6.7491      0.00000
    330       6.7948      0.00000
    331       6.8282      0.00000
    332       6.8418      0.00000
    333       6.8702      0.00000
    334       6.8892      0.00000
    335       6.9373      0.00000
    336       6.9588      0.00000
    337       6.9830      0.00000
    338       7.0154      0.00000
    339       7.0577      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.3694      2.00000
      2     -21.9811      2.00000
      3     -21.8454      2.00000
      4     -21.7420      2.00000
      5     -21.6576      2.00000
      6     -21.5469      2.00000
      7     -21.5329      2.00000
      8     -21.5004      2.00000
      9     -21.4037      2.00000
     10     -21.3366      2.00000
     11     -21.3210      2.00000
     12     -21.3165      2.00000
     13     -21.3013      2.00000
     14     -21.2852      2.00000
     15     -21.2708      2.00000
     16     -21.2197      2.00000
     17     -21.1726      2.00000
     18     -21.0820      2.00000
     19     -20.9424      2.00000
     20     -20.8776      2.00000
     21     -20.8476      2.00000
     22     -20.8375      2.00000
     23     -20.8077      2.00000
     24     -20.7218      2.00000
     25     -20.6441      2.00000
     26     -20.6377      2.00000
     27     -20.6013      2.00000
     28     -20.5679      2.00000
     29     -20.5525      2.00000
     30     -20.4947      2.00000
     31     -20.4416      2.00000
     32     -20.4049      2.00000
     33     -20.3528      2.00000
     34     -20.3141      2.00000
     35     -20.2693      2.00000
     36     -20.2583      2.00000
     37     -20.2550      2.00000
     38     -20.2234      2.00000
     39     -20.1853      2.00000
     40     -20.1328      2.00000
     41     -20.0970      2.00000
     42     -20.0550      2.00000
     43     -20.0124      2.00000
     44     -19.9924      2.00000
     45     -19.9587      2.00000
     46     -19.9370      2.00000
     47     -19.9321      2.00000
     48     -19.9213      2.00000
     49     -19.8876      2.00000
     50     -19.8752      2.00000
     51     -19.8550      2.00000
     52     -19.8399      2.00000
     53     -19.8223      2.00000
     54     -19.8049      2.00000
     55     -19.8001      2.00000
     56     -19.7831      2.00000
     57     -19.7723      2.00000
     58     -19.7625      2.00000
     59     -19.7481      2.00000
     60     -19.7374      2.00000
     61     -19.7206      2.00000
     62     -19.6968      2.00000
     63     -19.6845      2.00000
     64     -19.6795      2.00000
     65     -19.6027      2.00000
     66     -19.5843      2.00000
     67     -19.5744      2.00000
     68     -19.4644      2.00000
     69     -18.6094      2.00000
     70     -17.4474      2.00000
     71     -11.4506      2.00000
     72     -11.3998      2.00000
     73     -11.3180      2.00000
     74     -11.1568      2.00000
     75     -10.9705      2.00000
     76     -10.8803      2.00000
     77     -10.6630      2.00000
     78     -10.6194      2.00000
     79     -10.5971      2.00000
     80     -10.5051      2.00000
     81     -10.4938      2.00000
     82     -10.4410      2.00000
     83     -10.4223      2.00000
     84     -10.3057      2.00000
     85     -10.1059      2.00000
     86      -9.9748      2.00000
     87      -9.8643      2.00000
     88      -9.7734      2.00000
     89      -9.5466      2.00000
     90      -9.2417      2.00000
     91      -9.2169      2.00000
     92      -9.1894      2.00000
     93      -9.1681      2.00000
     94      -9.1548      2.00000
     95      -9.1371      2.00000
     96      -9.0703      2.00000
     97      -9.0142      2.00000
     98      -8.8689      2.00000
     99      -8.8159      2.00000
    100      -8.7847      2.00000
    101      -8.7510      2.00000
    102      -8.6658      2.00000
    103      -8.5351      2.00000
    104      -8.4864      2.00000
    105      -8.4019      2.00000
    106      -8.3023      2.00000
    107      -8.2068      2.00000
    108      -8.1432      2.00000
    109      -8.1165      2.00000
    110      -8.0639      2.00000
    111      -8.0513      2.00000
    112      -8.0475      2.00000
    113      -7.9973      2.00000
    114      -7.9771      2.00000
    115      -7.9302      2.00000
    116      -7.9181      2.00000
    117      -7.8978      2.00000
    118      -7.8855      2.00000
    119      -7.8638      2.00000
    120      -7.8561      2.00000
    121      -7.7821      2.00000
    122      -7.7560      2.00000
    123      -7.7225      2.00000
    124      -7.7152      2.00000
    125      -7.6979      2.00000
    126      -7.6537      2.00000
    127      -7.6458      2.00000
    128      -7.6254      2.00000
    129      -7.5744      2.00000
    130      -7.5390      2.00000
    131      -7.4952      2.00000
    132      -7.4576      2.00000
    133      -7.4389      2.00000
    134      -7.4020      2.00000
    135      -7.3496      2.00000
    136      -7.3336      2.00000
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    138      -7.0605      2.00000
    139      -6.8748      2.00000
    140      -6.6989      2.00000
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    142      -6.2582      2.00000
    143      -5.9991      2.00000
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    145      -5.7581      2.00000
    146      -5.7378      2.00000
    147      -5.7347      2.00000
    148      -5.6982      2.00000
    149      -5.6907      2.00000
    150      -5.5964      2.00000
    151      -5.5505      2.00000
    152      -5.5326      2.00000
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    156      -5.3970      2.00000
    157      -5.3550      2.00000
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    160      -5.3104      2.00000
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    170      -5.0724      2.00000
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    174      -4.9803      2.00000
    175      -4.9587      2.00000
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    178      -4.8735      2.00000
    179      -4.8603      2.00000
    180      -4.7990      2.00000
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    182      -4.7432      2.00000
    183      -4.7319      2.00000
    184      -4.7056      2.00000
    185      -4.7018      2.00000
    186      -4.6660      2.00000
    187      -4.6500      2.00000
    188      -4.6255      2.00000
    189      -4.6132      2.00000
    190      -4.5656      2.00000
    191      -4.5576      2.00000
    192      -4.5405      2.00000
    193      -4.5237      2.00000
    194      -4.4922      2.00000
    195      -4.4627      2.00000
    196      -4.4488      2.00000
    197      -4.4211      2.00000
    198      -4.4117      2.00000
    199      -4.3796      2.00000
    200      -4.3433      2.00000
    201      -4.3369      2.00000
    202      -4.3104      2.00000
    203      -4.2798      2.00000
    204      -4.2306      2.00000
    205      -4.2272      2.00000
    206      -4.2105      2.00000
    207      -4.1696      2.00000
    208      -4.1523      2.00000
    209      -4.1508      2.00000
    210      -4.1094      2.00000
    211      -4.1021      2.00000
    212      -4.0788      2.00000
    213      -4.0607      2.00000
    214      -4.0311      2.00000
    215      -4.0184      2.00000
    216      -3.9916      2.00000
    217      -3.9566      2.00000
    218      -3.9283      2.00000
    219      -3.9059      2.00000
    220      -3.8732      2.00000
    221      -3.8485      2.00000
    222      -3.8435      2.00000
    223      -3.8284      2.00000
    224      -3.8152      2.00000
    225      -3.7982      2.00000
    226      -3.7571      2.00000
    227      -3.7326      2.00000
    228      -3.7275      2.00000
    229      -3.7248      2.00000
    230      -3.6778      2.00000
    231      -3.6738      2.00000
    232      -3.6497      2.00000
    233      -3.6340      2.00000
    234      -3.6271      2.00000
    235      -3.5980      2.00000
    236      -3.5753      2.00000
    237      -3.5460      2.00000
    238      -3.5353      2.00000
    239      -3.5154      2.00000
    240      -3.4927      2.00000
    241      -3.4320      2.00000
    242      -3.3769      2.00000
    243      -3.3510      2.00000
    244      -3.3323      2.00000
    245      -3.3112      2.00000
    246      -3.3042      2.00000
    247      -3.2894      2.00000
    248      -3.2610      2.00000
    249      -3.2520      2.00000
    250      -3.2221      2.00000
    251      -3.2085      2.00000
    252      -3.1563      2.00000
    253      -3.1406      2.00000
    254      -3.1272      2.00000
    255      -3.1119      2.00000
    256      -3.1015      2.00000
    257      -3.0790      2.00000
    258      -3.0692      2.00000
    259      -3.0442      2.00000
    260      -3.0313      2.00000
    261      -3.0096      2.00000
    262      -2.9861      2.00000
    263      -2.9748      2.00000
    264      -2.9545      2.00000
    265      -2.9340      2.00000
    266      -2.8852      2.00000
    267      -2.8554      2.00000
    268      -2.8461      2.00000
    269      -2.7852      2.00000
    270      -2.7326      2.00000
    271      -2.6612      2.00000
    272      -2.6531      2.00000
    273      -2.6070      2.00000
    274      -2.5763      2.00000
    275      -2.5461      2.00000
    276      -2.4962      2.00000
    277      -2.4465      2.00000
    278      -2.2953      2.00000
    279      -1.3001      2.00000
    280      -0.6112      1.99986
    281       2.1229     -0.00000
    282       2.7483     -0.00000
    283       3.2587     -0.00000
    284       3.5668     -0.00000
    285       3.6201     -0.00000
    286       3.9637     -0.00000
    287       4.1019     -0.00000
    288       4.3676     -0.00000
    289       4.5668     -0.00000
    290       4.6804     -0.00000
    291       4.6980     -0.00000
    292       4.7552     -0.00000
    293       4.8110     -0.00000
    294       4.9801      0.00000
    295       5.0847      0.00000
    296       5.1830      0.00000
    297       5.2221      0.00000
    298       5.4934      0.00000
    299       5.5513      0.00000
    300       5.5983      0.00000
    301       5.6248      0.00000
    302       5.6915      0.00000
    303       5.7214      0.00000
    304       5.7716      0.00000
    305       5.7896      0.00000
    306       5.9232      0.00000
    307       5.9750      0.00000
    308       6.0080      0.00000
    309       6.0631      0.00000
    310       6.1217      0.00000
    311       6.1446      0.00000
    312       6.1470      0.00000
    313       6.2383      0.00000
    314       6.2962      0.00000
    315       6.3698      0.00000
    316       6.3910      0.00000
    317       6.4175      0.00000
    318       6.4307      0.00000
    319       6.4707      0.00000
    320       6.4918      0.00000
    321       6.5563      0.00000
    322       6.5942      0.00000
    323       6.6166      0.00000
    324       6.6330      0.00000
    325       6.6746      0.00000
    326       6.7180      0.00000
    327       6.7480      0.00000
    328       6.7712      0.00000
    329       6.8067      0.00000
    330       6.8177      0.00000
    331       6.8346      0.00000
    332       6.8531      0.00000
    333       6.8754      0.00000
    334       6.9113      0.00000
    335       6.9340      0.00000
    336       6.9510      0.00000
    337       6.9718      0.00000
    338       6.9870      0.00000
    339       7.0198      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.3698      2.00000
      2     -21.9959      2.00000
      3     -21.8199      2.00000
      4     -21.7291      2.00000
      5     -21.6775      2.00000
      6     -21.5529      2.00000
      7     -21.5254      2.00000
      8     -21.4916      2.00000
      9     -21.4066      2.00000
     10     -21.3476      2.00000
     11     -21.3365      2.00000
     12     -21.2988      2.00000
     13     -21.2741      2.00000
     14     -21.2660      2.00000
     15     -21.2462      2.00000
     16     -21.2446      2.00000
     17     -21.1728      2.00000
     18     -21.1188      2.00000
     19     -20.9978      2.00000
     20     -20.9252      2.00000
     21     -20.8750      2.00000
     22     -20.8274      2.00000
     23     -20.7505      2.00000
     24     -20.6999      2.00000
     25     -20.6315      2.00000
     26     -20.6125      2.00000
     27     -20.5732      2.00000
     28     -20.5575      2.00000
     29     -20.5317      2.00000
     30     -20.5286      2.00000
     31     -20.4554      2.00000
     32     -20.4350      2.00000
     33     -20.3879      2.00000
     34     -20.3275      2.00000
     35     -20.2656      2.00000
     36     -20.2601      2.00000
     37     -20.2397      2.00000
     38     -20.2020      2.00000
     39     -20.1713      2.00000
     40     -20.1369      2.00000
     41     -20.0916      2.00000
     42     -20.0572      2.00000
     43     -20.0194      2.00000
     44     -19.9948      2.00000
     45     -19.9730      2.00000
     46     -19.9323      2.00000
     47     -19.9057      2.00000
     48     -19.8854      2.00000
     49     -19.8759      2.00000
     50     -19.8663      2.00000
     51     -19.8537      2.00000
     52     -19.8381      2.00000
     53     -19.8250      2.00000
     54     -19.8135      2.00000
     55     -19.8028      2.00000
     56     -19.7827      2.00000
     57     -19.7704      2.00000
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    302       5.6319      0.00000
    303       5.6722      0.00000
    304       5.8067      0.00000
    305       5.8494      0.00000
    306       5.9301      0.00000
    307       6.0213      0.00000
    308       6.1048      0.00000
    309       6.1567      0.00000
    310       6.2458      0.00000
    311       6.2683      0.00000
    312       6.3264      0.00000
    313       6.3467      0.00000
    314       6.3890      0.00000
    315       6.4343      0.00000
    316       6.4597      0.00000
    317       6.4968      0.00000
    318       6.5286      0.00000
    319       6.5592      0.00000
    320       6.5825      0.00000
    321       6.6007      0.00000
    322       6.6381      0.00000
    323       6.6572      0.00000
    324       6.7082      0.00000
    325       6.7289      0.00000
    326       6.7466      0.00000
    327       6.8045      0.00000
    328       6.8190      0.00000
    329       6.8310      0.00000
    330       6.8580      0.00000
    331       6.8812      0.00000
    332       6.8960      0.00000
    333       6.9044      0.00000
    334       6.9223      0.00000
    335       6.9513      0.00000
    336       6.9872      0.00000
    337       7.0050      0.00000
    338       7.0554      0.00000
    339       7.0841      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
 19.204  26.798  -0.002  -0.001  -0.001  -0.003  -0.001  -0.002
 26.798  37.400  -0.003  -0.001  -0.001  -0.005  -0.002  -0.003
 -0.002  -0.003   4.282  -0.000   0.000   7.986  -0.000   0.000
 -0.001  -0.001  -0.000   4.282  -0.000  -0.000   7.986  -0.000
 -0.001  -0.001   0.000  -0.000   4.282   0.000  -0.000   7.986
 -0.003  -0.005   7.986  -0.000   0.000  14.904  -0.001   0.000
 -0.001  -0.002  -0.000   7.986  -0.000  -0.001  14.904  -0.001
 -0.002  -0.003   0.000  -0.000   7.986   0.000  -0.001  14.904
 total augmentation occupancy for first ion, spin component:           1
 13.356  -7.078   0.201   0.012   0.074  -0.082  -0.007  -0.033
 -7.078   3.881  -0.119  -0.007  -0.042   0.047   0.004   0.019
  0.201  -0.119   5.980   0.059  -0.118  -1.968  -0.016   0.046
  0.012  -0.007   0.059   6.440   0.021  -0.016  -2.147  -0.009
  0.074  -0.042  -0.118   0.021   5.975   0.046  -0.009  -1.965
 -0.082   0.047  -1.968  -0.016   0.046   0.668   0.005  -0.017
 -0.007   0.004  -0.016  -2.147  -0.009   0.005   0.736   0.003
 -0.033   0.019   0.046  -0.009  -1.965  -0.017   0.003   0.666


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   483.59719   483.59719   483.59719
  Ewald   57539.35657 57647.44804-69136.87712    41.53529   306.39096  -126.25760
  Hartree 67585.83909 67333.18582-56908.92726    40.56546   358.49291   -96.34210
  E(xc)   -2609.95433 -2608.26959 -2609.93855     0.67353    -0.15239    -0.31770
  Local  ************************118143.71089   -62.05014  -681.36866   196.38233
  n-local  -800.94724  -790.56791  -774.87966    -8.66764    -2.95626     0.41285
  augment   336.06329   330.62381   329.09151     0.25709     0.96465     2.04614
  Kinetic 10545.79107 10458.74157 10434.84069     1.70774    15.47870    31.10385
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -14.1925264    -26.2075738    -39.3823016     14.0213158     -3.1500797      7.0277718
  in kB      -10.2220485    -18.8757858    -28.3647734     10.0987355     -2.2688185      5.0616939
  external PRESSURE =     -19.1542026 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2224.50
      direct lattice vectors                 reciprocal lattice vectors
     9.744320000  0.000000000  0.000000000     0.102623888  0.000000000  0.000000000
     0.000000000  9.744320000  0.000000000     0.000000000  0.102623888  0.000000000
     0.000000000  0.000000000 23.427680000     0.000000000  0.000000000  0.042684551

  length of vectors
     9.744320000  9.744320000 23.427680000     0.102623888  0.102623888  0.042684551


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.443E+01 0.107E+02 0.739E+02   -.399E+01 -.991E+01 -.737E+02   -.443E+00 -.720E+00 -.775E-01   -.764E-04 -.121E-03 -.524E-05
   0.226E+01 0.769E+01 0.231E+03   -.241E+01 -.748E+01 -.231E+03   0.775E-01 -.268E+00 -.346E+00   0.167E-05 -.516E-04 0.212E-03
   0.402E+02 0.541E+02 -.458E+03   -.402E+02 -.554E+02 0.458E+03   0.143E-03 0.122E+01 0.140E+00   -.566E-06 -.716E-04 0.404E-03
   0.226E+01 -.918E+01 0.508E+03   -.259E+01 0.118E+02 -.510E+03   0.319E+00 -.270E+01 0.143E+01   -.626E-05 -.159E-03 -.178E-04
   0.167E+02 -.110E+01 -.755E+02   -.140E+02 0.213E+01 0.761E+02   -.283E+01 -.595E+00 -.119E+01   -.163E-03 -.727E-04 -.843E-04
   0.815E+01 0.273E+00 0.375E+03   -.796E+01 -.100E+00 -.376E+03   -.190E+00 -.157E+00 0.260E+00   -.406E-04 -.885E-04 0.310E-03
   -.112E+02 0.495E+01 -.218E+03   0.493E+01 -.235E+01 0.219E+03   0.622E+01 -.256E+01 -.129E+01   -.477E-05 -.164E-03 0.307E-04
   -.246E+00 0.287E+00 0.751E+02   0.147E+00 -.446E+00 -.748E+02   0.605E-02 -.368E-01 0.532E-03   -.713E-04 0.932E-04 0.286E-04
   -.387E+00 0.572E+01 0.228E+03   0.277E+00 -.537E+01 -.228E+03   0.842E-01 -.352E+00 -.279E+00   0.196E-04 0.364E-04 0.198E-03
   0.151E+02 -.559E+02 -.453E+03   -.159E+02 0.563E+02 0.455E+03   0.945E+00 -.230E+00 -.123E+01   -.613E-04 0.143E-03 0.484E-03
   0.306E+01 -.145E+02 0.509E+03   -.329E+01 0.171E+02 -.511E+03   0.243E+00 -.262E+01 0.158E+01   -.238E-04 0.997E-04 -.137E-03
   0.109E+02 0.335E+01 -.101E+03   -.102E+02 -.364E+01 0.100E+03   -.387E+00 0.170E+00 0.604E+00   -.225E-03 0.766E-04 -.717E-04
   0.662E+01 -.218E+01 0.374E+03   -.655E+01 0.217E+01 -.374E+03   -.719E-01 -.331E-01 0.343E+00   -.397E-04 0.853E-04 0.297E-03
   0.132E+01 0.150E+02 -.273E+03   -.456E+00 -.150E+02 0.274E+03   -.853E+00 -.249E-01 -.983E+00   0.412E-04 0.168E-03 0.257E-04
   -.360E+01 -.187E+01 0.813E+02   0.367E+01 0.141E+01 -.817E+02   -.389E-01 0.410E+00 0.209E+00   0.898E-04 -.122E-03 0.194E-04
   -.643E+01 0.631E+01 0.227E+03   0.643E+01 -.601E+01 -.228E+03   0.775E-01 -.316E+00 0.207E+00   -.535E-05 -.400E-04 0.274E-03
   -.469E+02 0.884E+02 -.487E+03   0.439E+02 -.848E+02 0.485E+03   0.301E+01 -.365E+01 0.233E+01   -.619E-04 -.826E-04 0.282E-03
   -.580E+01 -.437E+01 0.511E+03   0.540E+01 0.716E+01 -.513E+03   0.444E+00 -.279E+01 0.154E+01   -.112E-04 -.161E-03 0.703E-04
   0.196E+01 -.168E+02 -.660E+02   -.261E+01 0.179E+02 0.656E+02   0.388E+00 -.328E+00 0.159E+00   0.146E-03 -.358E-04 -.142E-03
   -.125E+01 0.690E+00 0.381E+03   0.129E+01 -.674E+00 -.381E+03   -.124E-01 0.271E-01 -.362E+00   0.104E-03 -.910E-04 0.324E-03
   -.866E+01 -.226E+02 -.225E+03   0.115E+02 0.224E+02 0.224E+03   -.281E+01 0.154E+00 0.148E+01   0.820E-05 -.159E-03 0.405E-04
   -.277E+01 -.824E+01 0.748E+02   0.258E+01 0.728E+01 -.744E+02   0.124E+00 0.899E+00 -.250E+00   0.754E-04 0.137E-03 0.622E-04
   0.584E-01 0.456E+01 0.233E+03   0.307E+00 -.434E+01 -.233E+03   -.306E+00 -.194E+00 0.216E+00   -.139E-04 0.189E-04 0.263E-03
   -.242E+02 -.815E+02 -.466E+03   0.214E+02 0.832E+02 0.470E+03   0.319E+01 -.135E+01 -.446E+01   0.163E-03 0.281E-03 0.518E-03
   -.655E+01 -.675E+01 0.512E+03   0.602E+01 0.954E+01 -.514E+03   0.567E+00 -.279E+01 0.156E+01   0.258E-05 0.111E-03 -.268E-05
   -.362E+01 0.347E+01 -.103E+03   0.247E+01 -.497E+01 0.102E+03   0.145E+01 0.844E+00 0.240E+01   0.169E-03 0.285E-04 -.474E-04
   -.264E+01 -.642E+01 0.385E+03   0.243E+01 0.606E+01 -.385E+03   0.211E+00 0.373E+00 -.105E+00   0.980E-04 0.119E-03 0.311E-03
   -.232E+02 0.196E+02 -.280E+03   0.205E+02 -.197E+02 0.279E+03   0.275E+01 0.141E+00 0.982E+00   -.390E-04 0.903E-04 0.427E-04
   -.300E+02 0.261E+02 -.550E+03   0.343E+02 -.256E+02 0.548E+03   -.410E+01 -.488E+00 0.269E+01   -.940E-04 -.458E-04 0.509E-03
   0.402E+01 0.662E+02 -.569E+03   -.652E+01 -.653E+02 0.566E+03   0.226E+01 -.132E+01 0.325E+01   0.107E-03 -.306E-03 0.495E-03
   0.106E+03 -.598E+02 -.564E+03   -.926E+02 0.553E+02 0.565E+03   -.183E+02 0.723E+01 -.121E+01   0.120E-03 -.206E-04 0.752E-03
   0.763E+02 -.481E+02 0.903E+03   -.961E+02 0.411E+02 -.928E+03   0.198E+02 0.691E+01 0.255E+02   0.117E-04 -.261E-04 -.223E-03
   0.515E+02 -.260E+02 -.114E+03   -.618E+02 0.382E+02 0.127E+03   0.102E+02 -.121E+02 -.130E+02   -.210E-03 -.106E-03 -.734E-04
   0.108E+03 0.534E+01 0.458E+03   -.132E+03 -.706E+01 -.458E+03   0.240E+02 0.174E+01 -.333E+00   -.217E-04 -.109E-03 0.340E-03
   0.794E+02 0.965E+02 -.345E+03   -.873E+02 -.107E+03 0.326E+03   0.789E+01 0.104E+02 0.188E+02   -.589E-05 -.284E-03 0.322E-03
   -.381E+02 0.794E+02 0.863E+03   0.315E+02 -.108E+03 -.849E+03   0.655E+01 0.291E+02 -.145E+02   -.420E-04 -.259E-03 -.108E-03
   -.629E+02 -.289E+02 0.700E+02   0.813E+02 0.384E+02 -.789E+02   -.184E+02 -.971E+01 0.883E+01   -.188E-03 -.188E-03 -.141E-03
   -.858E+02 0.658E+01 0.448E+03   0.107E+03 -.915E+01 -.448E+03   -.211E+02 0.249E+01 -.143E+00   -.420E-04 -.590E-04 0.416E-03
   0.108E+02 -.266E+02 -.637E+03   -.182E+01 0.137E+02 0.654E+03   -.894E+01 0.129E+02 -.177E+02   -.141E-04 -.938E-04 0.414E-03
   0.168E+02 0.975E+02 0.709E+03   -.205E+02 -.120E+03 -.713E+03   0.370E+01 0.230E+02 0.429E+01   -.939E-04 -.104E-03 0.443E-03
   0.618E+02 -.699E+01 -.959E+02   -.759E+02 0.394E+01 0.802E+02   0.136E+02 0.235E+01 0.169E+02   0.214E-03 -.150E-03 -.201E-03
   0.167E+02 -.937E+02 0.641E+03   -.185E+02 0.115E+03 -.637E+03   0.174E+01 -.212E+02 -.451E+01   -.104E-03 -.161E-03 0.341E-03
   0.454E+02 -.802E+02 -.326E+03   -.508E+02 0.967E+02 0.342E+03   0.543E+01 -.165E+02 -.165E+02   -.188E-03 -.173E-03 -.563E-04
   -.216E+02 0.973E+02 0.160E+03   0.285E+02 -.119E+03 -.151E+03   -.678E+01 0.217E+02 -.908E+01   -.271E-04 -.681E-04 0.110E-04
   0.761E+02 0.882E+02 -.862E+03   -.794E+02 -.720E+02 0.893E+03   0.317E+01 -.162E+02 -.306E+02   0.271E-04 -.106E-03 0.569E-03
   -.256E+02 -.455E+02 0.303E+03   0.321E+02 0.587E+02 -.314E+03   -.655E+01 -.131E+02 0.106E+02   -.657E-04 -.137E-03 0.144E-03
   -.660E+02 0.118E+03 -.936E+03   0.704E+02 -.125E+03 0.958E+03   -.449E+01 0.723E+01 -.219E+02   -.906E-04 -.575E-04 0.513E-03
   0.895E+02 -.469E+02 0.892E+03   -.116E+03 0.425E+02 -.913E+03   0.262E+02 0.446E+01 0.204E+02   0.172E-03 -.115E-03 0.224E-03
   0.725E+02 -.446E+02 -.682E+02   -.880E+02 0.538E+02 0.775E+02   0.152E+02 -.902E+01 -.973E+01   -.180E-03 0.821E-04 -.161E-03
   0.103E+03 -.240E+00 0.456E+03   -.127E+03 -.122E+01 -.455E+03   0.241E+02 0.152E+01 -.517E+00   -.125E-04 0.129E-03 0.364E-03
   -.768E+02 -.792E+00 -.431E+03   0.945E+02 -.132E+02 0.418E+03   -.177E+02 0.140E+02 0.129E+02   0.299E-04 0.393E-03 0.261E-03
   -.461E+02 0.852E+02 0.861E+03   0.403E+02 -.114E+03 -.845E+03   0.583E+01 0.288E+02 -.159E+02   -.151E-04 0.364E-03 -.113E-03
   -.515E+02 -.408E+02 0.602E+02   0.660E+02 0.514E+02 -.711E+02   -.146E+02 -.105E+02 0.109E+02   -.183E-03 0.198E-03 -.480E-04
   -.893E+02 0.382E+01 0.447E+03   0.111E+03 -.555E+01 -.447E+03   -.219E+02 0.168E+01 -.278E+00   -.417E-04 0.335E-04 0.418E-03
   -.684E+02 0.788E+02 -.704E+03   0.885E+02 -.877E+02 0.721E+03   -.200E+02 0.893E+01 -.171E+02   0.582E-04 0.130E-03 0.490E-03
   0.100E+02 0.949E+02 0.694E+03   -.122E+02 -.118E+03 -.696E+03   0.224E+01 0.232E+02 0.239E+01   -.929E-04 0.243E-03 0.422E-03
   0.442E+02 0.276E+02 -.143E+03   -.554E+02 -.317E+02 0.126E+03   0.115E+02 0.425E+01 0.169E+02   0.170E-03 0.167E-03 -.439E-04
   0.182E+02 -.985E+02 0.648E+03   -.199E+02 0.120E+03 -.644E+03   0.161E+01 -.211E+02 -.385E+01   -.137E-03 0.583E-04 0.243E-03
   0.568E+02 0.602E+01 -.403E+03   -.685E+02 -.365E+01 0.420E+03   0.116E+02 -.235E+01 -.172E+02   -.139E-03 0.162E-03 0.130E-05
   -.358E+02 0.770E+02 0.131E+03   0.452E+02 -.961E+02 -.118E+03   -.936E+01 0.191E+02 -.133E+02   -.282E-04 0.108E-03 -.516E-04
   -.411E+02 -.393E+02 0.346E+03   0.519E+02 0.498E+02 -.362E+03   -.109E+02 -.104E+02 0.158E+02   -.546E-04 0.801E-04 0.227E-03
   -.121E+03 -.765E+02 -.926E+03   0.133E+03 0.840E+02 0.949E+03   -.125E+02 -.765E+01 -.219E+02   0.861E-05 0.974E-04 0.904E-03
   0.687E+02 -.477E+02 0.909E+03   -.901E+02 0.411E+02 -.934E+03   0.214E+02 0.664E+01 0.248E+02   -.495E-04 -.279E-04 -.270E-05
   0.538E+02 -.184E+02 -.118E+03   -.669E+02 0.321E+02 0.133E+03   0.132E+02 -.138E+02 -.145E+02   0.250E-03 -.143E-03 -.126E-03
   0.600E+02 0.410E+02 0.545E+03   -.762E+02 -.518E+02 -.557E+03   0.162E+02 0.108E+02 0.121E+02   0.104E-03 -.961E-04 0.464E-03
   -.163E+02 0.111E+03 -.342E+03   0.597E+01 -.126E+03 0.323E+03   0.104E+02 0.146E+02 0.189E+02   0.111E-03 -.201E-03 0.230E-03
   -.575E+02 0.823E+02 0.856E+03   0.542E+02 -.111E+03 -.839E+03   0.331E+01 0.289E+02 -.167E+02   0.156E-03 -.237E-03 0.571E-04
   -.777E+02 -.457E+02 0.117E+03   0.958E+02 0.571E+02 -.130E+03   -.180E+02 -.115E+02 0.135E+02   0.945E-04 -.179E-03 -.828E-04
   -.327E+02 0.437E+02 0.345E+03   0.398E+02 -.561E+02 -.329E+03   -.714E+01 0.123E+02 -.157E+02   0.214E-04 -.838E-04 0.331E-03
   -.713E+02 -.103E+03 -.488E+03   0.805E+02 0.127E+03 0.482E+03   -.927E+01 -.240E+02 0.560E+01   -.173E-03 -.209E-03 0.398E-03
   -.125E-01 0.701E+02 0.696E+03   0.437E+00 -.869E+02 -.700E+03   -.362E+00 0.168E+02 0.359E+01   0.133E-03 -.169E-03 0.342E-03
   0.747E+01 0.615E+02 -.125E+03   -.116E+02 -.773E+02 0.111E+03   0.527E+01 0.155E+02 0.123E+02   -.241E-03 -.188E-03 0.843E-04
   0.551E+01 -.823E+02 0.643E+03   -.833E+01 0.102E+03 -.638E+03   0.276E+01 -.197E+02 -.496E+01   0.835E-04 -.211E-03 0.500E-03
   -.408E+01 -.146E+03 -.321E+03   -.324E+01 0.167E+03 0.334E+03   0.731E+01 -.210E+02 -.139E+02   0.259E-03 -.145E-03 -.338E-04
   -.309E+02 0.589E+02 0.147E+03   0.360E+02 -.741E+02 -.135E+03   -.525E+01 0.152E+02 -.119E+02   -.629E-05 -.755E-04 0.172E-03
   0.183E+02 0.218E+03 -.897E+03   -.246E+02 -.243E+03 0.912E+03   0.633E+01 0.246E+02 -.147E+02   -.284E-04 -.173E-03 0.623E-03
   -.145E+02 -.617E+02 0.290E+03   0.179E+02 0.780E+02 -.299E+03   -.335E+01 -.163E+02 0.897E+01   0.899E-04 -.125E-03 0.167E-03
   0.807E+02 0.114E+03 -.997E+03   -.939E+02 -.116E+03 0.103E+04   0.132E+02 0.204E+01 -.291E+02   0.157E-03 -.315E-03 0.851E-03
   0.708E+02 -.471E+02 0.905E+03   -.930E+02 0.412E+02 -.929E+03   0.222E+02 0.589E+01 0.239E+02   -.875E-04 -.185E-03 0.352E-03
   0.455E+02 -.580E+02 -.112E+03   -.568E+02 0.702E+02 0.127E+03   0.110E+02 -.122E+02 -.154E+02   0.237E-03 0.138E-03 -.223E-03
   0.623E+02 0.448E+02 0.564E+03   -.782E+02 -.567E+02 -.578E+03   0.159E+02 0.120E+02 0.139E+02   0.105E-03 0.132E-03 0.524E-03
   -.568E+01 0.298E+01 -.490E+03   0.664E+01 -.178E+02 0.479E+03   -.984E+00 0.148E+02 0.108E+02   -.267E-04 0.274E-03 0.372E-03
   -.551E+02 0.821E+02 0.857E+03   0.507E+02 -.111E+03 -.840E+03   0.440E+01 0.289E+02 -.166E+02   0.115E-03 0.393E-03 0.945E-04
   -.601E+02 -.361E+02 0.811E+02   0.752E+02 0.481E+02 -.940E+02   -.151E+02 -.119E+02 0.129E+02   0.111E-03 0.172E-03 0.341E-04
   -.508E+02 0.348E+02 0.359E+03   0.614E+02 -.466E+02 -.346E+03   -.106E+02 0.117E+02 -.134E+02   0.319E-04 0.812E-04 0.364E-03
   -.109E+03 0.591E+02 -.646E+03   0.128E+03 -.669E+02 0.654E+03   -.188E+02 0.786E+01 -.761E+01   -.170E-03 -.217E-04 0.317E-03
   0.449E+01 0.491E+02 0.702E+03   -.455E+01 -.641E+02 -.706E+03   0.132E+00 0.150E+02 0.380E+01   0.132E-03 0.236E-03 0.268E-03
   0.458E+02 0.637E+02 -.178E+03   -.594E+02 -.773E+02 0.163E+03   0.128E+02 0.139E+02 0.174E+02   -.114E-03 0.186E-03 -.131E-03
   0.118E+01 -.921E+02 0.655E+03   -.336E+01 0.113E+03 -.651E+03   0.210E+01 -.205E+02 -.397E+01   0.981E-04 0.810E-04 0.371E-03
   0.277E+02 0.178E+02 -.389E+03   -.379E+02 -.113E+02 0.401E+03   0.103E+02 -.652E+01 -.123E+02   0.161E-03 0.111E-03 0.594E-04
   -.359E+02 0.229E+02 0.127E+03   0.456E+02 -.303E+02 -.113E+03   -.974E+01 0.741E+01 -.145E+02   -.185E-04 0.126E-03 0.133E-03
   0.788E+02 -.107E+03 -.635E+03   -.930E+02 0.108E+03 0.611E+03   0.140E+02 -.346E+00 0.224E+02   0.305E-03 0.130E-03 0.746E-03
   -.233E+02 -.526E+02 0.302E+03   0.289E+02 0.657E+02 -.313E+03   -.565E+01 -.131E+02 0.113E+02   0.790E-04 0.112E-03 0.228E-03
   0.396E+02 -.129E+03 -.865E+03   -.239E+02 0.125E+03 0.881E+03   -.164E+02 0.610E+01 -.136E+02   -.707E-04 0.217E-03 0.859E-03
   0.589E+02 0.968E+02 -.934E+03   -.601E+02 -.105E+03 0.951E+03   0.368E+00 0.797E+01 -.175E+02   0.144E-03 -.346E-03 0.871E-03
   0.121E+02 -.119E+02 -.498E+03   -.339E+02 0.365E+02 0.490E+03   0.217E+02 -.245E+02 0.719E+01   0.309E-03 -.386E-03 0.450E-03
   -.760E+02 -.168E+03 -.948E+03   0.103E+03 0.161E+03 0.975E+03   -.270E+02 0.648E+01 -.272E+02   -.291E-04 -.288E-05 0.500E-03
   -.108E+03 0.851E+01 -.926E+03   0.131E+03 0.227E+02 0.937E+03   -.225E+02 -.312E+02 -.106E+02   -.246E-03 -.791E-04 0.101E-02
   0.812E+02 -.148E+03 -.692E+03   -.934E+02 0.172E+03 0.665E+03   0.120E+02 -.230E+02 0.264E+02   -.174E-03 0.209E-03 0.783E-03
   -.762E+02 0.541E+02 -.946E+03   0.625E+02 -.797E+02 0.965E+03   0.138E+02 0.237E+02 -.157E+02   0.828E-04 -.737E-04 0.435E-03
   0.114E+03 -.117E+03 -.754E+03   -.136E+03 0.130E+03 0.733E+03   0.228E+02 -.138E+02 0.185E+02   -.299E-03 0.540E-04 0.597E-03
   -.121E+02 -.496E+02 0.134E+03   0.142E+02 0.564E+02 -.133E+03   -.212E+01 -.687E+01 -.534E+00   -.189E-04 -.688E-04 -.409E-04
   -.437E+02 -.177E+02 0.210E+03   0.475E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.708E+01   -.859E-04 -.101E-03 0.676E-04
   -.197E+02 -.466E+02 0.140E+03   0.228E+02 0.532E+02 -.140E+03   -.307E+01 -.656E+01 0.129E+00   -.111E-04 -.178E-04 0.145E-04
   -.431E+02 -.137E+02 0.210E+03   0.468E+02 0.156E+02 -.218E+03   -.373E+01 -.196E+01 0.721E+01   -.769E-04 0.309E-04 0.461E-04
   -.144E+02 -.493E+02 0.135E+03   0.167E+02 0.560E+02 -.134E+03   -.229E+01 -.675E+01 -.477E+00   -.109E-04 -.614E-04 -.137E-04
   -.409E+02 -.153E+02 0.212E+03   0.442E+02 0.173E+02 -.219E+03   -.327E+01 -.211E+01 0.739E+01   -.275E-04 -.104E-03 0.902E-04
   -.169E+02 -.485E+02 0.136E+03   0.195E+02 0.552E+02 -.135E+03   -.259E+01 -.670E+01 -.327E+00   -.347E-04 -.464E-04 0.317E-04
   -.418E+02 -.148E+02 0.211E+03   0.452E+02 0.168E+02 -.219E+03   -.338E+01 -.199E+01 0.737E+01   -.284E-04 0.356E-04 0.679E-04
   -.298E+02 0.388E+02 -.267E+02   0.353E+02 -.420E+02 0.220E+02   -.548E+01 0.317E+01 0.466E+01   0.880E-04 -.755E-04 0.504E-05
   0.454E+02 0.541E+02 -.954E+02   -.511E+02 -.588E+02 0.920E+02   0.577E+01 0.462E+01 0.338E+01   -.721E-06 0.867E-05 0.792E-04
   0.482E+02 -.752E+02 -.146E+03   -.532E+02 0.818E+02 0.145E+03   0.500E+01 -.660E+01 0.523E+00   0.979E-04 -.148E-03 0.934E-04
   -.258E+02 0.747E+02 -.161E+03   0.281E+02 -.825E+02 0.162E+03   -.234E+01 0.778E+01 -.366E+00   -.202E-05 -.328E-04 0.148E-03
   0.265E+02 -.356E+01 -.198E+03   -.307E+02 0.952E+00 0.204E+03   0.419E+01 0.260E+01 -.659E+01   -.412E-04 0.887E-05 0.178E-03
   -.917E+02 -.346E+02 -.170E+03   0.104E+03 0.404E+02 0.174E+03   -.922E+01 -.409E+01 -.280E+01   -.102E-03 -.622E-04 0.101E-05
   -.342E+02 0.182E+02 -.171E+03   0.395E+02 -.214E+02 0.179E+03   -.502E+01 0.324E+01 -.612E+01   -.633E-04 -.983E-06 -.180E-04
   0.337E+02 -.501E+02 -.154E+03   -.318E+02 0.476E+02 0.153E+03   0.487E+00 -.904E+00 -.110E+01   -.182E-04 0.392E-04 0.178E-03
 -----------------------------------------------------------------------------------------------
   -.750E+02 -.824E+02 0.562E+02   0.227E-12 0.711E-14 0.995E-12   0.751E+02 0.824E+02 -.562E+02   0.223E-03 -.187E-02 0.252E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.21358      1.26639      9.04507        -0.003016      0.069903      0.120423
      3.60745      1.20693      7.19747        -0.077948     -0.059370     -0.028109
      2.95995      0.86550     14.27055         0.009624     -0.017137     -0.022982
      0.94443      3.87244      3.50819        -0.009032     -0.031214      0.018253
      0.87618      3.72096     10.83849        -0.112535      0.436137     -0.536682
      3.39064      3.61268      5.35788        -0.006903      0.016171     -0.038554
      3.33677      3.39335     12.57500        -0.034224      0.046767      0.062818
      1.22142      6.14950      8.95038        -0.093682     -0.195641      0.242181
      3.66488      6.08197      7.18600        -0.025854      0.004182      0.083950
      3.13428      5.79451     14.41582         0.143189      0.165814      0.541297
      1.07195      8.73013      3.43572         0.008137     -0.007607      0.010575
      0.82611      8.53496     10.86184         0.322637     -0.121568     -0.012755
      3.47007      8.49364      5.35472        -0.006934     -0.039508     -0.044274
      3.33487      8.18698     12.62433         0.009460     -0.026691      0.085962
      6.05402      1.68671      9.06180         0.023162     -0.055729     -0.168480
      8.43817      0.96283      7.22206         0.076086     -0.022095     -0.062918
      7.92504      1.18345     14.44554        -0.004480     -0.023595     -0.019964
      5.77992      3.59475      3.48153         0.048606     -0.007729      0.029258
      5.81259      4.13731     10.80144        -0.268599      0.831595     -0.200498
      8.21829      3.38571      5.37797         0.023322      0.043368     -0.040875
      8.13479      3.44195     12.55876         0.017162     -0.000376     -0.026329
      6.12592      6.61369      9.02469        -0.059523     -0.062736      0.144384
      8.50051      5.89070      7.14882         0.058808      0.029062      0.060830
      7.95633      6.39820     15.26940         0.352194      0.303480     -0.070220
      5.85112      8.47203      3.45956         0.036477     -0.001966      0.038549
      5.71534      9.01134     10.85393         0.306206     -0.665716      0.620736
      8.31669      8.28469      5.30648        -0.001093      0.011752     -0.068356
      8.16266      8.33920     12.76606         0.020183      0.024691     -0.033274
      9.39995      3.77645     15.24723         0.181528     -0.002808     -0.157576
      5.30651      2.10582     15.25759        -0.244980     -0.441601     -0.301147
      5.88621      4.80906     16.63136        -4.604619      2.714452     -0.737471
      0.66226      0.16681      2.42295        -0.011683     -0.011598      0.001365
      0.75887      0.29854     10.27441        -0.127647      0.024745     -0.102622
      2.90234      2.36454      6.28998         0.002307      0.019450      0.014271
      2.96086      1.82769     12.94528         0.015244     -0.035981     -0.025480
      1.46938      2.63659      2.52250         0.006933      0.034036     -0.007021
      1.48663      2.71351      9.72389        -0.026379     -0.155742     -0.101416
      4.03951      4.78911      6.27773         0.021837     -0.084089     -0.027381
      3.46910      4.27957     13.94236         0.038798     -0.003326     -0.006157
      4.49760      3.02877      4.31449         0.035078     -0.021206     -0.010335
      4.33448      3.67200     11.26242        -0.451195     -0.689098      1.270619
      2.13493      4.26225      4.55615        -0.046546      0.021016     -0.000211
      1.89646      3.95992     12.04193        -0.019964      0.016588     -0.041953
      2.56977      0.70314      8.34894         0.035684     -0.002125     -0.039124
      1.47600      0.70860     14.92874        -0.036975      0.015142      0.024275
      0.10127      1.42851      7.87645        -0.042665      0.025335     -0.048777
      8.73662      2.24397     15.41386        -0.057014      0.083516      0.084685
      0.45962      5.08884      2.57202        -0.007989     -0.007292      0.009146
      0.65559      5.15467     10.10537        -0.248785      0.145582     -0.427943
      2.96912      7.25033      6.28584        -0.015483      0.057979     -0.027796
      3.66612      6.70389     13.16035         0.002530     -0.011739     -0.111371
      1.58035      7.44972      2.50044         0.002363     -0.007426      0.001502
      1.36834      7.60243      9.65692        -0.034305      0.107719      0.017401
      4.07443      9.68731      6.28742         0.021267     -0.038671      0.001758
      3.64463      9.19620     13.86347         0.006714      0.024140     -0.024015
      4.60886      7.90561      4.34981         0.022558      0.003264      0.007324
      4.25067      8.49844     11.33230         0.367484      0.190291     -0.378148
      2.24022      9.12930      4.50392        -0.031363      0.024937      0.006007
      1.78752      8.43690     12.17450        -0.052260      0.017131     -0.037898
      2.66471      5.64461      8.39878         0.060758      0.020909     -0.084082
      0.24468      6.27738      7.66230        -0.019228      0.059529     -0.087588
      9.04155      5.27726     15.88054        -0.008031     -0.132477      0.240009
      5.40179      9.64412      2.45033         0.007664     -0.013183     -0.004890
      5.57307      0.80063     10.34514         0.093863     -0.037337      0.219528
      7.93010      1.91788      6.01076        -0.027876      0.034194      0.019104
      7.62790      1.95213     13.02432         0.026357     -0.004303      0.004037
      6.30340      2.32626      2.53849        -0.013777      0.017982     -0.005763
      6.38445      3.18246      9.61212         0.079088     -0.062149      0.167949
      8.53081      4.35370      6.64493        -0.009352     -0.098228     -0.054940
      8.95048      4.17891     13.73227        -0.045420     -0.019111     -0.067521
      9.46665      3.22759      4.35691         0.062760     -0.028187     -0.021358
      9.18737      3.20005     11.41404         1.110919     -0.312055     -1.773932
      6.94432      3.96806      4.55966        -0.053876      0.014775     -0.006745
      6.84523      4.25075     12.05588        -0.002118      0.016122     -0.005307
      7.35881      0.96868      8.43178        -0.080128      0.024792      0.058335
      6.50869      0.94563     15.25349         0.032451      0.024976      0.040594
      4.91743      1.83061      7.91856         0.059421      0.012661      0.061754
      3.84435      1.45848     15.52530        -0.045947     -0.044640      0.022864
      5.36508      4.78358      2.47861        -0.005249      0.001316     -0.025462
      5.69316      5.66081     10.26478        -0.174080      0.052778     -0.342623
      8.01512      6.79763      5.89224        -0.031032      0.046855     -0.015787
      8.09317      7.00014     13.73164        -0.023711      0.006112     -0.086631
      6.34351      7.18914      2.52059         0.009138      0.012153     -0.002260
      6.28342      8.11344      9.62901        -0.000419      0.106409     -0.077605
      8.63301      9.22321      6.59846         0.008801     -0.036336     -0.001238
      8.63387      9.53084     13.90405        -0.007348      0.020366      0.010236
      9.56397      8.15141      4.28599         0.069832     -0.025255     -0.006542
      9.09184      8.09275     11.38789        -0.807471      0.280165      1.766412
      7.04670      8.88143      4.49138        -0.069321      0.044773     -0.022905
      6.72304      8.84291     12.16645         0.003091     -0.002547     -0.009255
      7.52852      6.07982      8.43060        -0.012844     -0.011627     -0.027463
      6.55131      5.58907     15.39934        -0.262835      0.402033     -1.032541
      5.03364      6.65883      7.83177        -0.008211      0.018824     -0.066347
      3.93332      5.92303     15.85165        -0.729259      1.945235      2.445490
      5.54405      3.28516     16.32008        -0.761058     -0.718272     -0.384721
      5.28869      2.64616     13.70463         0.019855      0.088762     -0.077972
      8.08511      7.60091     16.37169         0.006195      0.002935      0.011160
      1.17757      3.56389     15.76279        -0.012953     -0.011917      0.005340
      1.60009      6.30914     14.63797        -0.191050      0.062005     -0.148067
      6.86707      4.62335     17.77527         0.077312     -1.914893      2.949040
      4.48355      6.07978     18.26201         0.432744     -0.742992     -2.757104
      0.96997      1.11061      2.51920         0.002483     -0.016298     -0.009110
      1.91101      2.92067      1.70578         0.007895     -0.015204      0.001803
      0.89969      5.98315      2.57297         0.009474      0.007418     -0.005427
      2.01151      7.69841      1.66639         0.000878     -0.013520      0.014118
      5.73694      0.83651      2.53741         0.003384     -0.014130     -0.024458
      6.67964      2.59178      1.68331         0.000670     -0.011153      0.007607
      5.73957      5.70577      2.54378         0.013302      0.016633     -0.006447
      6.73312      7.44186      1.66745         0.004637     -0.017753      0.010572
      5.98547      2.23743     13.14661         0.048024     -0.027463     -0.029460
      0.79546      0.15364     14.49883         0.015684     -0.003737      0.000389
      7.48933      8.36356     16.28100        -0.014189     -0.007796      0.038123
      1.43712      2.61958     15.79281         0.026503     -0.008049      0.006135
      1.12449      5.98562     15.42397         0.001025     -0.000468      0.058675
      7.66428      4.99490     18.00540         2.968679      1.699153      0.860934
      5.04188      5.72815     18.95341         0.294754      0.077724      1.096883
      3.46846      6.78978     16.96577         2.407236     -3.423379     -2.354997
 -----------------------------------------------------------------------------------
    total drift:                                0.071129      0.008511      0.044023


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -841.4121632208 eV

  energy  without entropy=     -841.4237590647  energy(sigma->0) =     -841.41602850
 


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




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



volume of typ            1:     8.0 %

volume of typ            2:     5.1 %

volume of typ            3:     0.1 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.618   0.980   0.517   2.115
    2        0.619   0.978   0.513   2.110
    3        0.630   0.985   0.502   2.117
    4        0.627   0.982   0.503   2.113
    5        0.624   0.997   0.530   2.150
    6        0.619   0.975   0.509   2.103
    7        0.607   0.930   0.474   2.011
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.632   0.983   0.495   2.109
   11        0.627   0.983   0.505   2.115
   12        0.620   0.983   0.517   2.120
   13        0.619   0.975   0.508   2.102
   14        0.626   0.995   0.524   2.146
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.620   0.952   0.476   2.048
   18        0.629   0.982   0.501   2.112
   19        0.623   0.987   0.519   2.129
   20        0.617   0.981   0.519   2.118
   21        0.637   1.033   0.559   2.229
   22        0.619   0.988   0.526   2.134
   23        0.621   0.989   0.524   2.133
   24        0.619   0.947   0.472   2.039
   25        0.629   0.983   0.500   2.112
   26        0.615   0.965   0.502   2.082
   27        0.617   0.981   0.518   2.116
   28        0.600   0.894   0.435   1.929
   29        0.623   0.956   0.473   2.052
   30        0.628   0.983   0.502   2.113
   31        0.626   0.949   0.484   2.059
   32        1.239   2.973   0.009   4.220
   33        1.232   2.999   0.005   4.236
   34        1.235   2.987   0.006   4.228
   35        1.236   2.980   0.006   4.221
   36        1.238   2.972   0.010   4.220
   37        1.234   3.000   0.006   4.239
   38        1.233   2.996   0.005   4.234
   39        1.237   2.996   0.006   4.239
   40        1.235   2.990   0.006   4.230
   41        1.234   2.977   0.005   4.216
   42        1.234   2.991   0.005   4.230
   43        1.237   3.007   0.006   4.251
   44        1.235   2.991   0.006   4.232
   45        1.239   2.971   0.010   4.220
   46        1.230   3.005   0.005   4.240
   47        1.236   2.959   0.006   4.201
   48        1.239   2.972   0.009   4.220
   49        1.232   3.000   0.005   4.237
   50        1.235   2.988   0.006   4.228
   51        1.238   2.991   0.006   4.234
   52        1.238   2.972   0.010   4.219
   53        1.233   3.003   0.005   4.241
   54        1.233   2.993   0.005   4.231
   55        1.241   2.987   0.007   4.234
   56        1.235   2.991   0.006   4.231
   57        1.232   3.004   0.005   4.242
   58        1.234   2.992   0.005   4.231
   59        1.234   2.995   0.005   4.234
   60        1.236   2.989   0.006   4.231
   61        1.233   3.001   0.005   4.239
   62        1.241   2.955   0.006   4.202
   63        1.239   2.971   0.009   4.219
   64        1.235   2.992   0.006   4.233
   65        1.234   2.997   0.006   4.236
   66        1.243   2.990   0.007   4.239
   67        1.238   2.973   0.010   4.221
   68        1.236   2.988   0.006   4.230
   69        1.233   3.002   0.005   4.240
   70        1.242   2.998   0.007   4.247
   71        1.230   3.006   0.005   4.240
   72        1.233   3.022   0.006   4.261
   73        1.232   2.996   0.005   4.233
   74        1.238   2.998   0.006   4.242
   75        1.232   3.005   0.005   4.241
   76        1.241   2.953   0.007   4.201
   77        1.231   3.005   0.005   4.241
   78        1.243   2.972   0.007   4.222
   79        1.239   2.973   0.009   4.221
   80        1.234   3.001   0.006   4.240
   81        1.235   2.994   0.006   4.235
   82        1.228   2.971   0.004   4.204
   83        1.238   2.973   0.010   4.220
   84        1.234   2.998   0.006   4.237
   85        1.232   2.999   0.005   4.236
   86        1.234   2.950   0.005   4.188
   87        1.229   3.009   0.004   4.242
   88        1.238   2.959   0.006   4.203
   89        1.233   2.995   0.005   4.233
   90        1.229   2.980   0.004   4.214
   91        1.231   3.008   0.005   4.244
   92        1.240   2.996   0.007   4.243
   93        1.231   3.007   0.005   4.242
   94        1.255   2.827   0.005   4.087
   95        1.233   3.015   0.005   4.254
   96        1.246   2.984   0.011   4.240
   97        1.243   2.956   0.011   4.210
   98        1.247   2.956   0.011   4.214
   99        1.244   2.964   0.011   4.218
  100        1.237   3.070   0.011   4.319
  101        1.256   2.825   0.008   4.090
  102        0.138   0.006   0.000   0.145
  103        0.153   0.006   0.000   0.159
  104        0.138   0.006   0.000   0.145
  105        0.153   0.006   0.000   0.159
  106        0.138   0.006   0.000   0.145
  107        0.153   0.006   0.000   0.159
  108        0.138   0.006   0.000   0.145
  109        0.153   0.006   0.000   0.159
  110        0.148   0.006   0.000   0.154
  111        0.148   0.006   0.000   0.154
  112        0.152   0.006   0.000   0.158
  113        0.148   0.006   0.000   0.154
  114        0.151   0.006   0.000   0.157
  115        0.170   0.008   0.001   0.178
  116        0.161   0.006   0.000   0.168
  117        0.073   0.001   0.000   0.073
--------------------------------------------------
tot         108.12  239.24   16.14  363.50
 

 total amount of memory used by VASP MPI-rank0   426130. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12064. kBytes
   fftplans  :      26030. kBytes
   grid      :      58576. kBytes
   one-center:        359. kBytes
   wavefun   :     299101. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1077.610
                            User time (sec):      880.372
                          System time (sec):      197.238
                         Elapsed time (sec):     1077.779
  
                   Maximum memory used (kb):      945000.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       296511
                          Major page faults:            0
                 Voluntary context switches:        23572