iterations/neb0_image09_iter35_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 2025.07.01  07:14:14
 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  0.122  0.132  0.386-  46 1.62  37 1.62  44 1.63  33 1.63
   2  0.367  0.125  0.307-  77 1.62  54 1.63  44 1.63  34 1.63
   3  0.304  0.090  0.609-  55 1.62  45 1.63  35 1.64  78 1.64
   4  0.094  0.399  0.150-  48 1.61  71 1.62  42 1.63  36 1.67
   5  0.087  0.383  0.463-  43 1.60  37 1.62  49 1.63  72 1.63
   6  0.345  0.372  0.229-  42 1.63  38 1.63  40 1.63  34 1.63
   7  0.341  0.352  0.537-  39 1.63  43 1.64  35 1.65  41 1.67
   8  0.123  0.633  0.382-  61 1.62  53 1.62  60 1.63  49 1.63
   9  0.373  0.626  0.307-  93 1.62  38 1.62  50 1.63  60 1.63
  10  0.317  0.599  0.614-  39 1.62  51 1.63  94 1.63  99 1.64
  11  0.107  0.897  0.147-  32 1.61  87 1.62  58 1.63  52 1.67
  12  0.082  0.877  0.464-  53 1.62  33 1.62  59 1.63  88 1.63
  13  0.353  0.873  0.229-  58 1.62  56 1.63  54 1.63  50 1.63
  14  0.339  0.841  0.539-  51 1.61  57 1.61  55 1.63  59 1.63
  15  0.619  0.175  0.387-  75 1.62  77 1.62  68 1.63  64 1.63
  16  0.863  0.100  0.308-  46 1.62  75 1.62  85 1.62  65 1.62
  17  0.812  0.123  0.617-  66 1.64  47 1.65  76 1.65  86 1.66
  18  0.590  0.370  0.149-  79 1.61  73 1.63  40 1.63  67 1.67
  19  0.594  0.426  0.461-  41 1.62  80 1.62  74 1.63  68 1.63
  20  0.841  0.349  0.230-  71 1.62  73 1.62  65 1.62  69 1.62
  21  0.832  0.354  0.536-  72 1.57  74 1.60  70 1.61  66 1.64
  22  0.626  0.680  0.385-  91 1.61  93 1.62  80 1.62  84 1.62
  23  0.870  0.606  0.305-  69 1.62  91 1.62  61 1.62  81 1.62
  24  0.814  0.658  0.653-  92 1.64  97 1.64  82 1.67  62 1.68
  25  0.598  0.871  0.148-  63 1.61  56 1.63  89 1.63  83 1.66
  26  0.584  0.926  0.464-  84 1.62  64 1.62  57 1.62  90 1.66
  27  0.851  0.852  0.227-  87 1.62  89 1.62  81 1.63  85 1.63
  28  0.834  0.856  0.545-  90 1.64  82 1.66  88 1.69  86 1.72
  29  0.964  0.389  0.651-  98 1.62  70 1.63  62 1.67  47 1.68
  30  0.544  0.218  0.653-  95 1.61  78 1.62  96 1.65  76 1.68
  31  0.625  0.483  0.722-  95 1.63  92 1.65 100 1.66 101 1.67
  32  0.065  0.019  0.104- 102 1.00  11 1.61
  33  0.075  0.032  0.439-  12 1.62   1 1.63
  34  0.295  0.244  0.269-   2 1.63   6 1.63
  35  0.307  0.190  0.553-   3 1.64   7 1.65
  36  0.148  0.272  0.108- 103 0.97   4 1.67
  37  0.150  0.280  0.415-   1 1.62   5 1.62
  38  0.412  0.493  0.268-   9 1.62   6 1.63
  39  0.354  0.443  0.596-  10 1.62   7 1.63
  40  0.459  0.312  0.184-   6 1.63  18 1.63
  41  0.442  0.378  0.481-  19 1.62   7 1.67
  42  0.216  0.439  0.195-   6 1.63   4 1.63
  43  0.191  0.406  0.515-   5 1.60   7 1.64
  44  0.261  0.074  0.357-   1 1.63   2 1.63
  45  0.151  0.075  0.637- 111 0.98   3 1.63
  46  0.008  0.148  0.336-  16 1.62   1 1.62
  47  0.896  0.232  0.658-  17 1.65  29 1.68
  48  0.044  0.524  0.110- 104 1.00   4 1.61
  49  0.065  0.531  0.432-   5 1.63   8 1.63
  50  0.302  0.746  0.269-   9 1.63  13 1.63
  51  0.374  0.689  0.560-  14 1.61  10 1.63
  52  0.159  0.766  0.107- 105 0.97  11 1.67
  53  0.138  0.782  0.412-  12 1.62   8 1.62
  54  0.415  0.996  0.269-   2 1.63  13 1.63
  55  0.372  0.944  0.592-   3 1.62  14 1.63
  56  0.470  0.813  0.186-  13 1.63  25 1.63
  57  0.433  0.874  0.484-  14 1.61  26 1.62
  58  0.227  0.938  0.192-  13 1.62  11 1.63
  59  0.180  0.868  0.520-  12 1.63  14 1.63
  60  0.271  0.581  0.359-   8 1.63   9 1.63
  61  0.022  0.646  0.327-  23 1.62   8 1.62
  62  0.932  0.545  0.677-  29 1.67  24 1.68
  63  0.552  0.991  0.105- 106 1.00  25 1.61
  64  0.569  0.084  0.442-  26 1.62  15 1.63
  65  0.811  0.198  0.257-  16 1.62  20 1.62
  66  0.781  0.200  0.556-  21 1.64  17 1.64
  67  0.644  0.240  0.109- 107 0.97  18 1.67
  68  0.652  0.328  0.410-  15 1.63  19 1.63
  69  0.873  0.448  0.284-  23 1.62  20 1.62
  70  0.914  0.430  0.586-  21 1.61  29 1.63
  71  0.969  0.333  0.186-  20 1.62   4 1.62
  72  0.940  0.330  0.487-  21 1.57   5 1.63
  73  0.710  0.409  0.195-  20 1.62  18 1.63
  74  0.700  0.437  0.515-  21 1.60  19 1.63
  75  0.752  0.101  0.360-  15 1.62  16 1.62
  76  0.668  0.099  0.652-  17 1.65  30 1.68
  77  0.502  0.189  0.338-  15 1.62   2 1.62
  78  0.395  0.148  0.663-  30 1.62   3 1.64
  79  0.548  0.492  0.106- 108 1.00  18 1.61
  80  0.582  0.582  0.438-  19 1.62  22 1.62
  81  0.820  0.699  0.252-  23 1.62  27 1.63
  82  0.823  0.719  0.587-  28 1.66  24 1.67
  83  0.648  0.739  0.108- 109 0.97  25 1.66
  84  0.642  0.834  0.411-  26 1.62  22 1.62
  85  0.883  0.948  0.282-  16 1.62  27 1.63
  86  0.885  0.979  0.594-  17 1.66  28 1.72
  87  0.979  0.838  0.183-  27 1.62  11 1.62
  88  0.930  0.832  0.486-  12 1.63  28 1.69
  89  0.720  0.913  0.192-  27 1.62  25 1.63
  90  0.687  0.909  0.520-  28 1.64  26 1.66
  91  0.770  0.625  0.360-  22 1.61  23 1.62
  92  0.671  0.573  0.665-  24 1.64  31 1.65
  93  0.514  0.685  0.335-  22 1.62   9 1.62
  94  0.400  0.619  0.674- 117 0.97  10 1.63
  95  0.560  0.338  0.700-  30 1.61  31 1.63
  96  0.544  0.278  0.587- 110 0.98  30 1.65
  97  0.832  0.783  0.700- 112 0.97  24 1.64
  98  0.121  0.365  0.672- 113 0.98  29 1.62
  99  0.158  0.651  0.622- 114 0.98  10 1.64
 100  0.758  0.434  0.761- 115 0.97  31 1.66
 101  0.524  0.572  0.766- 116 0.98  31 1.67
 102  0.097  0.116  0.108-  32 1.00
 103  0.193  0.301  0.073-  36 0.97
 104  0.090  0.616  0.110-  48 1.00
 105  0.204  0.792  0.071-  52 0.97
 106  0.586  0.087  0.109-  63 1.00
 107  0.683  0.268  0.072-  67 0.97
 108  0.586  0.587  0.109-  79 1.00
 109  0.688  0.765  0.071-  83 0.97
 110  0.614  0.233  0.563-  96 0.98
 111  0.081  0.018  0.618-  45 0.98
 112  0.770  0.861  0.696-  97 0.97
 113  0.146  0.268  0.673-  98 0.98
 114  0.106  0.618  0.655-  99 0.98
 115  0.829  0.503  0.767- 100 0.97
 116  0.551  0.558  0.806- 101 0.98
 117  0.372  0.683  0.703-  94 0.97
 
  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)
     0.121791400  0.131523800  0.386294000
     0.367460550  0.125422350  0.307429740
     0.304330780  0.089853170  0.609479850
     0.094170610  0.398967270  0.149954490
     0.087166450  0.383421370  0.462845390
     0.345209870  0.372309270  0.228907680
     0.340977260  0.351670530  0.537480930
     0.122596710  0.632648260  0.382252130
     0.373353390  0.625718250  0.306940250
     0.317231670  0.598815950  0.614187410
     0.107257270  0.897481950  0.146861500
     0.082028560  0.877453480  0.463842130
     0.353361300  0.873213000  0.228773020
     0.339348380  0.841400600  0.538720580
     0.618536690  0.174659210  0.387007930
     0.863207530  0.100372130  0.308479370
     0.812041310  0.122569490  0.616834980
     0.590407190  0.370469580  0.148816550
     0.593760250  0.426149000  0.461263750
     0.840642900  0.349017560  0.229765380
     0.831649890  0.353853120  0.536221060
     0.625915390  0.680285040  0.385423930
     0.869604980  0.606088910  0.305353430
     0.814283410  0.657576360  0.653222610
     0.597713780  0.870995190  0.147878940
     0.583780440  0.926341210  0.463504220
     0.850740490  0.851769180  0.226713770
     0.834494680  0.856227090  0.545334020
     0.964207760  0.388963890  0.650555370
     0.543754980  0.218330770  0.653386480
     0.625415910  0.483289380  0.721721280
     0.065213230  0.018680610  0.103631630
     0.075127800  0.032199330  0.438767930
     0.295099420  0.244220570  0.268693970
     0.307323280  0.189606510  0.553249600
     0.148043120  0.272139850  0.107880820
     0.149812860  0.280033460  0.415268970
     0.411799440  0.493039980  0.268171390
     0.354009990  0.442617590  0.595851250
     0.458811190  0.312386690  0.184371300
     0.442070410  0.378397300  0.480940590
     0.216344450  0.438970620  0.194686300
     0.191454600  0.406010470  0.514696660
     0.260968990  0.073721060  0.356579720
     0.151050030  0.075454940  0.636774660
     0.007642540  0.148162020  0.336411780
     0.895543750  0.231914750  0.657765800
     0.044417610  0.523799190  0.109994840
     0.064529020  0.530555140  0.431552430
     0.301952300  0.745619760  0.268517510
     0.374317060  0.688767560  0.560370330
     0.159431290  0.766081160  0.106939360
     0.137674280  0.781753450  0.412410500
     0.415383830  0.995711290  0.268585070
     0.371904630  0.943717600  0.591936950
     0.470228910  0.812866570  0.185878900
     0.433470120  0.873705000  0.483923300
     0.227150110  0.938446330  0.192456960
     0.180494720  0.867759340  0.519819440
     0.270712820  0.580833800  0.358707200
     0.022359170  0.645771590  0.327271120
     0.931756990  0.545066590  0.677228690
     0.551602380  0.991279290  0.104800320
     0.569179700  0.083726510  0.441786860
     0.811067750  0.198382460  0.256775860
     0.780975630  0.200385500  0.555927260
     0.644129350  0.240292220  0.108563440
     0.652446550  0.328159290  0.410498120
     0.872714570  0.448356440  0.283845140
     0.914292610  0.430413540  0.586307940
     0.968753680  0.332790070  0.186181920
     0.940093100  0.329963500  0.487412290
     0.709902640  0.408779740  0.194836020
     0.699618790  0.437370520  0.514787510
     0.752439570  0.100971920  0.360115750
     0.667521410  0.098794850  0.652088100
     0.501895550  0.189427200  0.338209490
     0.394719120  0.147591750  0.663442120
     0.547834790  0.492472340  0.106007610
     0.581503610  0.582496950  0.438356760
     0.819792460  0.699161100  0.251716910
     0.823103270  0.719056750  0.586974670
     0.648245240  0.739339900  0.107799590
     0.642078270  0.834194880  0.411219300
     0.883202950  0.948084180  0.281861570
     0.884620270  0.978840460  0.593621310
     0.978741430  0.838092200  0.183154540
     0.930289090  0.832071630  0.486296070
     0.720409540  0.913009030  0.191921700
     0.687171640  0.908827320  0.519574230
     0.769855280  0.625497020  0.360065400
     0.671226570  0.573332010  0.664990870
     0.513820880  0.684917630  0.334504850
     0.399601820  0.618556180  0.674428250
     0.560197080  0.337812850  0.700485300
     0.544166280  0.277761080  0.587485850
     0.832119000  0.782763010  0.699530280
     0.120971180  0.365265510  0.671832400
     0.158490010  0.650704240  0.621727660
     0.758264550  0.433883460  0.760721500
     0.524301350  0.571677770  0.765796950
     0.096791500  0.115537260  0.107740110
     0.193364540  0.301292740  0.073019520
     0.089579700  0.615576420  0.110035070
     0.203678490  0.791602890  0.071338170
     0.585996230  0.087408040  0.108517420
     0.682739690  0.267541050  0.072060390
     0.586266540  0.587110340  0.108789430
     0.688228400  0.765275110  0.071383700
     0.613651190  0.232859790  0.563411080
     0.081422600  0.018418560  0.618378930
     0.770306270  0.860534220  0.695569240
     0.145936610  0.267646740  0.672663480
     0.106081860  0.617982150  0.654646410
     0.829294770  0.502673920  0.766513550
     0.551447130  0.557645280  0.805735590
     0.371822180  0.683496890  0.703335390

  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) 
   0.12179140  0.13152380  0.38629400
   0.36746055  0.12542235  0.30742974
   0.30433078  0.08985317  0.60947985
   0.09417061  0.39896727  0.14995449
   0.08716645  0.38342137  0.46284539
   0.34520987  0.37230927  0.22890768
   0.34097726  0.35167053  0.53748093
   0.12259671  0.63264826  0.38225213
   0.37335339  0.62571825  0.30694025
   0.31723167  0.59881595  0.61418741
   0.10725727  0.89748195  0.14686150
   0.08202856  0.87745348  0.46384213
   0.35336130  0.87321300  0.22877302
   0.33934838  0.84140060  0.53872058
   0.61853669  0.17465921  0.38700793
   0.86320753  0.10037213  0.30847937
   0.81204131  0.12256949  0.61683498
   0.59040719  0.37046958  0.14881655
   0.59376025  0.42614900  0.46126375
   0.84064290  0.34901756  0.22976538
   0.83164989  0.35385312  0.53622106
   0.62591539  0.68028504  0.38542393
   0.86960498  0.60608891  0.30535343
   0.81428341  0.65757636  0.65322261
   0.59771378  0.87099519  0.14787894
   0.58378044  0.92634121  0.46350422
   0.85074049  0.85176918  0.22671377
   0.83449468  0.85622709  0.54533402
   0.96420776  0.38896389  0.65055537
   0.54375498  0.21833077  0.65338648
   0.62541591  0.48328938  0.72172128
   0.06521323  0.01868061  0.10363163
   0.07512780  0.03219933  0.43876793
   0.29509942  0.24422057  0.26869397
   0.30732328  0.18960651  0.55324960
   0.14804312  0.27213985  0.10788082
   0.14981286  0.28003346  0.41526897
   0.41179944  0.49303998  0.26817139
   0.35400999  0.44261759  0.59585125
   0.45881119  0.31238669  0.18437130
   0.44207041  0.37839730  0.48094059
   0.21634445  0.43897062  0.19468630
   0.19145460  0.40601047  0.51469666
   0.26096899  0.07372106  0.35657972
   0.15105003  0.07545494  0.63677466
   0.00764254  0.14816202  0.33641178
   0.89554375  0.23191475  0.65776580
   0.04441761  0.52379919  0.10999484
   0.06452902  0.53055514  0.43155243
   0.30195230  0.74561976  0.26851751
   0.37431706  0.68876756  0.56037033
   0.15943129  0.76608116  0.10693936
   0.13767428  0.78175345  0.41241050
   0.41538383  0.99571129  0.26858507
   0.37190463  0.94371760  0.59193695
   0.47022891  0.81286657  0.18587890
   0.43347012  0.87370500  0.48392330
   0.22715011  0.93844633  0.19245696
   0.18049472  0.86775934  0.51981944
   0.27071282  0.58083380  0.35870720
   0.02235917  0.64577159  0.32727112
   0.93175699  0.54506659  0.67722869
   0.55160238  0.99127929  0.10480032
   0.56917970  0.08372651  0.44178686
   0.81106775  0.19838246  0.25677586
   0.78097563  0.20038550  0.55592726
   0.64412935  0.24029222  0.10856344
   0.65244655  0.32815929  0.41049812
   0.87271457  0.44835644  0.28384514
   0.91429261  0.43041354  0.58630794
   0.96875368  0.33279007  0.18618192
   0.94009310  0.32996350  0.48741229
   0.70990264  0.40877974  0.19483602
   0.69961879  0.43737052  0.51478751
   0.75243957  0.10097192  0.36011575
   0.66752141  0.09879485  0.65208810
   0.50189555  0.18942720  0.33820949
   0.39471912  0.14759175  0.66344212
   0.54783479  0.49247234  0.10600761
   0.58150361  0.58249695  0.43835676
   0.81979246  0.69916110  0.25171691
   0.82310327  0.71905675  0.58697467
   0.64824524  0.73933990  0.10779959
   0.64207827  0.83419488  0.41121930
   0.88320295  0.94808418  0.28186157
   0.88462027  0.97884046  0.59362131
   0.97874143  0.83809220  0.18315454
   0.93028909  0.83207163  0.48629607
   0.72040954  0.91300903  0.19192170
   0.68717164  0.90882732  0.51957423
   0.76985528  0.62549702  0.36006540
   0.67122657  0.57333201  0.66499087
   0.51382088  0.68491763  0.33450485
   0.39960182  0.61855618  0.67442825
   0.56019708  0.33781285  0.70048530
   0.54416628  0.27776108  0.58748585
   0.83211900  0.78276301  0.69953028
   0.12097118  0.36526551  0.67183240
   0.15849001  0.65070424  0.62172766
   0.75826455  0.43388346  0.76072150
   0.52430135  0.57167777  0.76579695
   0.09679150  0.11553726  0.10774011
   0.19336454  0.30129274  0.07301952
   0.08957970  0.61557642  0.11003507
   0.20367849  0.79160289  0.07133817
   0.58599623  0.08740804  0.10851742
   0.68273969  0.26754105  0.07206039
   0.58626654  0.58711034  0.10878943
   0.68822840  0.76527511  0.07138370
   0.61365119  0.23285979  0.56341108
   0.08142260  0.01841856  0.61837893
   0.77030627  0.86053422  0.69556924
   0.14593661  0.26764674  0.67266348
   0.10608186  0.61798215  0.65464641
   0.82929477  0.50267392  0.76651355
   0.55144713  0.55764528  0.80573559
   0.37182218  0.68349689  0.70333539
 
 position of ions in cartesian coordinates  (Angst):
   1.18677437  1.28160999  9.04997222
   3.58065319  1.22215551  7.20236557
   2.96549651  0.87555804 14.27869889
   0.91762856  3.88766475  3.51308581
   0.84937778  3.73618052 10.84339369
   3.36383544  3.62790067  5.36277588
   3.32259153  3.42679018 12.59193123
   1.19462157  6.16472709  8.95528058
   3.63807491  6.09719886  7.19089796
   3.09120691  5.83505424 14.38898610
   1.04514916  8.74535132  3.44062423
   0.79931254  8.55018749 10.86674499
   3.44326558  8.50886690  5.35962111
   3.30671921  8.19887669 12.62097336
   6.02721944  1.70193523  9.06669794
   8.41137040  0.97805815  7.22695597
   7.91279038  1.19435633 14.45101252
   5.75311659  3.60997414  3.48642651
   5.78578988  4.15253222 10.80633953
   8.19149342  3.40093879  5.38286980
   8.10386266  3.44805803 12.56241540
   6.09911985  6.62891512  9.02958850
   8.47370920  5.90592429  7.15372244
   7.93463812  6.40763448 15.30349028
   5.82431434  8.48725585  3.46446049
   5.68854342  9.02656518 10.85882854
   8.28988757  8.29991146  5.31137766
   8.13158320  8.34335076 12.77591091
   9.39554896  3.79018861 15.24100303
   5.29852253  2.12748489 15.30732937
   6.09425276  4.70932637 16.90825520
   0.63545858  0.18202984  2.42784867
   0.73206932  0.31376058 10.27931466
   2.87554318  2.37976338  6.29487635
   2.99465638  1.84758651 12.96135459
   1.44257954  2.65181778  2.52739733
   1.45982445  2.72873564  9.72878854
   4.01270552  4.80433934  6.28263351
   3.44958663  4.31300743 13.95941241
   4.47080305  3.04399587  4.31939182
   4.30767554  3.68722438 11.26732224
   2.10812955  4.27747019  4.56104834
   1.86559489  3.95629594 12.05814865
   2.54296535  0.71836160  8.35383557
   1.47187983  0.73525708 14.91815297
   0.07447136  1.44373813  7.88134753
   8.72646487  2.25985154 15.40992668
   0.43281941  5.10406692  2.57692391
   0.62879142  5.16989906 10.11027223
   2.94231984  7.26555754  6.29074230
   3.64746521  6.71157151 13.12817677
   1.55354951  7.46493997  2.50534111
   1.34154224  7.61765578  9.66182122
   4.04763296  9.70252944  6.29232507
   3.62395772  9.19588628 13.86770944
   4.58206097  7.92083198  4.35471139
   4.22387156  8.51366111 11.33720022
   2.21342336  9.14452134  4.50882007
   1.75879831  8.45572469 12.17816350
   2.63791235  5.65983041  8.40367750
   0.21787491  6.29260502  7.66720307
   9.07933827  5.31130327 15.86589704
   5.37499010  9.65934261  2.45522836
   5.54626913  0.81585791 10.35004118
   7.90330370  1.93310217  6.01566268
   7.61007645  1.95262044 13.02408595
   6.27660251  2.34148429  2.54338953
   6.35764797  3.19768913  9.61701860
   8.50401004  4.36892863  6.64983311
   8.90915977  4.19408727 13.73583480
   9.43984586  3.24281293  4.36181044
   9.16056800  3.21526993 11.41893916
   6.91751849  3.98328060  4.56455593
   6.81730937  4.26187831 12.06027705
   7.33201195  0.98390270  8.43667655
   6.50454223  0.96268863 15.27691134
   4.89063085  1.84583925  7.92346370
   3.84626942  1.43818124 15.54290969
   5.33827750  4.79880807  2.48351236
   5.66635726  5.67603668 10.26968190
   7.98832006  6.81284949  5.89714322
   8.02058166  7.00671907 13.75145474
   6.31670906  7.20436457  2.52549430
   6.25661613  8.12866185  9.63391417
   8.60621217  9.23843564  6.60336267
   8.62002299  9.53813467 13.90717009
   9.53716969  8.16663859  4.29088595
   9.06503459  8.10797223 11.39278871
   7.01990109  8.89665215  4.49628017
   6.69602036  8.85590423 12.17241880
   7.50171620  6.09504312  8.43549697
   6.54064649  5.58673057 15.57919331
   5.00683508  6.67405656  7.83667258
   3.89384801  6.02740936 15.80028922
   5.45873961  3.29175651 16.41074545
   5.30253037  2.70659285 13.76343050
   8.10843381  7.62749325 16.38837155
   1.17878189  3.55926401 15.73947448
   1.54437737  6.34067034 14.56563667
   7.38877242  4.22789928 17.82193987
   5.10896013  5.57061113 17.94084589
   0.94316735  1.12583203  2.52410082
   1.88420595  2.93589287  1.71067795
   0.87289326  5.99837362  2.57786641
   1.98470838  7.71363187  1.67128782
   5.71013478  0.85173191  2.54231139
   6.65283402  2.60700560  1.68820776
   5.71276877  5.72099103  2.54868395
   6.70631776  7.45708556  1.67235448
   5.97961356  2.26906031 13.19941449
   0.79340787  0.17947634 14.48718369
   7.50611079  8.38532081 16.29557357
   1.42205303  2.60803548 15.75894476
   1.03369559  6.02181582 15.33684661
   8.08091361  4.89821553 17.95763417
   5.37347730  5.43387405 18.87651557
   3.62315431  6.66021242 16.47751645
 


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


 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   426152. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12086. 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         1352
 Maximum index for augmentation-charges         1352 (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) : 0.4236136E+04  (-0.2386238E+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  =     46154.56748500
  -Hartree energ DENC   =    -76261.37951945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.88114775
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01434149
  eigenvalues    EBANDS =     -1930.00738115
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4236.13599004 eV

  energy without entropy =     4236.12164855  energy(sigma->0) =     4236.13120954


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




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



 eigenvalue-minimisations  :  3357
 total energy-change (2. order) :-0.4662595E+04  (-0.4562181E+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  =     46154.56748500
  -Hartree energ DENC   =    -76261.37951945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.88114775
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01254533
  eigenvalues    EBANDS =     -6592.60041520
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -426.45884017 eV

  energy without entropy =     -426.47138550  energy(sigma->0) =     -426.46302195


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5163283E+03  (-0.5141284E+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  =     46154.56748500
  -Hartree energ DENC   =    -76261.37951945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.88114775
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.18333648
  eigenvalues    EBANDS =     -7109.09947422
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -942.78710805 eV

  energy without entropy =     -942.97044452  energy(sigma->0) =     -942.84822021


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.1238373E+02  (-0.1233817E+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  =     46154.56748500
  -Hartree energ DENC   =    -76261.37951945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.88114775
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.18909089
  eigenvalues    EBANDS =     -7121.48895851
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.17083792 eV

  energy without entropy =     -955.35992881  energy(sigma->0) =     -955.23386822


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.4077597E+00  (-0.4072139E+00)
 number of electron     560.0000431 magnetization 
 augmentation part       51.8741334 magnetization 

 Broyden mixing:
  rms(total) = 0.81234E+01    rms(broyden)= 0.81178E+01
  rms(prec ) = 0.84360E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.56748500
  -Hartree energ DENC   =    -76261.37951945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.88114775
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.18862517
  eigenvalues    EBANDS =     -7121.89625253
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.57859766 eV

  energy without entropy =     -955.76722283  energy(sigma->0) =     -955.64147272


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) : 0.1079477E+03  (-0.4710053E+02)
 number of electron     560.0000358 magnetization 
 augmentation part       42.2352131 magnetization 

 Broyden mixing:
  rms(total) = 0.37632E+01    rms(broyden)= 0.37608E+01
  rms(prec ) = 0.37968E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1334
  1.1334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.56748500
  -Hartree energ DENC   =    -77587.43207138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.71109973
  PAW double counting   =     45895.76748434   -45499.12180840
  entropy T*S    EENTRO =         0.06938914
  eigenvalues    EBANDS =     -5747.90965222
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.63090280 eV

  energy without entropy =     -847.70029194  energy(sigma->0) =     -847.65403252


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




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



 eigenvalue-minimisations  :  3516
 total energy-change (2. order) : 0.5831605E+00  (-0.1471769E+01)
 number of electron     560.0000355 magnetization 
 augmentation part       41.5502190 magnetization 

 Broyden mixing:
  rms(total) = 0.14788E+01    rms(broyden)= 0.14786E+01
  rms(prec ) = 0.15093E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2841
  1.2841  1.2841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.56748500
  -Hartree energ DENC   =    -77805.23953576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1810.84699612
  PAW double counting   =     65499.99201711   -65103.01951230
  entropy T*S    EENTRO =         0.11437454
  eigenvalues    EBANDS =     -5541.02673796
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.04774226 eV

  energy without entropy =     -847.16211679  energy(sigma->0) =     -847.08586710


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




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



 eigenvalue-minimisations  :  3246
 total energy-change (2. order) : 0.3246527E+00  (-0.1994666E+00)
 number of electron     560.0000360 magnetization 
 augmentation part       41.7672022 magnetization 

 Broyden mixing:
  rms(total) = 0.61008E+00    rms(broyden)= 0.60998E+00
  rms(prec ) = 0.62904E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4866
  1.0682  1.0682  2.3235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.56748500
  -Hartree energ DENC   =    -77919.21482545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1814.87921740
  PAW double counting   =     75836.03795299   -75439.08286981
  entropy T*S    EENTRO =         0.04663627
  eigenvalues    EBANDS =     -5430.67385696
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.72308956 eV

  energy without entropy =     -846.76972583  energy(sigma->0) =     -846.73863498


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




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



 eigenvalue-minimisations  :  3282
 total energy-change (2. order) : 0.8171942E-01  (-0.7620861E-01)
 number of electron     560.0000360 magnetization 
 augmentation part       41.6994889 magnetization 

 Broyden mixing:
  rms(total) = 0.15800E+00    rms(broyden)= 0.15765E+00
  rms(prec ) = 0.17380E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3744
  2.4567  1.1208  1.1208  0.7991

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.56748500
  -Hartree energ DENC   =    -78036.78595790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.98519721
  PAW double counting   =     82819.16482282   -82422.75591697
  entropy T*S    EENTRO =         0.04987056
  eigenvalues    EBANDS =     -5317.58404186
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.64137014 eV

  energy without entropy =     -846.69124071  energy(sigma->0) =     -846.65799366


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




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



 eigenvalue-minimisations  :  3462
 total energy-change (2. order) : 0.2381133E-01  (-0.1629701E-01)
 number of electron     560.0000360 magnetization 
 augmentation part       41.6661870 magnetization 

 Broyden mixing:
  rms(total) = 0.11314E+00    rms(broyden)= 0.11267E+00
  rms(prec ) = 0.12659E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2535
  2.5062  1.2750  1.0709  0.7078  0.7078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.56748500
  -Hartree energ DENC   =    -78063.57051957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.96984781
  PAW double counting   =     83213.34659547   -82816.96321298
  entropy T*S    EENTRO =         0.06786285
  eigenvalues    EBANDS =     -5291.75278838
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.61755881 eV

  energy without entropy =     -846.68542166  energy(sigma->0) =     -846.64017976


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




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



 eigenvalue-minimisations  :  3399
 total energy-change (2. order) : 0.1962913E-01  (-0.5274003E-02)
 number of electron     560.0000360 magnetization 
 augmentation part       41.6595434 magnetization 

 Broyden mixing:
  rms(total) = 0.81104E-01    rms(broyden)= 0.80698E-01
  rms(prec ) = 0.97346E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2804
  2.5029  1.7731  0.9825  0.9825  0.9755  0.4659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.56748500
  -Hartree energ DENC   =    -78078.85503569
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.24253201
  PAW double counting   =     83112.82936739   -82716.40401365
  entropy T*S    EENTRO =         0.09843391
  eigenvalues    EBANDS =     -5276.79386965
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.59792968 eV

  energy without entropy =     -846.69636360  energy(sigma->0) =     -846.63074099


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




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



 eigenvalue-minimisations  :  4164
 total energy-change (2. order) : 0.2637746E-01  (-0.5334797E-02)
 number of electron     560.0000359 magnetization 
 augmentation part       41.6624234 magnetization 

 Broyden mixing:
  rms(total) = 0.67230E-01    rms(broyden)= 0.66887E-01
  rms(prec ) = 0.78320E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1780
  2.5364  1.7518  1.0435  1.0435  1.0188  0.5011  0.3507

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.56748500
  -Hartree energ DENC   =    -78090.51231050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.37415758
  PAW double counting   =     82787.93355027   -82391.43808978
  entropy T*S    EENTRO =         0.12779961
  eigenvalues    EBANDS =     -5265.34131540
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.57155223 eV

  energy without entropy =     -846.69935183  energy(sigma->0) =     -846.61415209


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




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



 eigenvalue-minimisations  :  3426
 total energy-change (2. order) : 0.5564265E-02  (-0.3463249E-02)
 number of electron     560.0000359 magnetization 
 augmentation part       41.6627755 magnetization 

 Broyden mixing:
  rms(total) = 0.38129E-01    rms(broyden)= 0.37882E-01
  rms(prec ) = 0.49743E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1382
  2.5438  1.8016  1.1023  1.1023  1.0327  0.6821  0.4204  0.4204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.56748500
  -Hartree energ DENC   =    -78099.96588450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.45992088
  PAW double counting   =     82715.34821453   -82318.82498205
  entropy T*S    EENTRO =         0.13215690
  eigenvalues    EBANDS =     -5256.00006971
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.56598796 eV

  energy without entropy =     -846.69814486  energy(sigma->0) =     -846.61004026


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) : 0.3663989E-02  (-0.9740727E-03)
 number of electron     560.0000358 magnetization 
 augmentation part       41.6630217 magnetization 

 Broyden mixing:
  rms(total) = 0.37519E-01    rms(broyden)= 0.37362E-01
  rms(prec ) = 0.47762E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0877
  2.5702  1.5663  1.2125  1.2125  1.0739  0.6918  0.6918  0.3995  0.3707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.56748500
  -Hartree energ DENC   =    -78109.23299164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.53222576
  PAW double counting   =     82619.48168740   -82222.93512601
  entropy T*S    EENTRO =         0.13748900
  eigenvalues    EBANDS =     -5246.83026447
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.56232397 eV

  energy without entropy =     -846.69981297  energy(sigma->0) =     -846.60815364


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




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



 eigenvalue-minimisations  :  3903
 total energy-change (2. order) :-0.5507888E-03  (-0.2931522E-02)
 number of electron     560.0000360 magnetization 
 augmentation part       41.6620515 magnetization 

 Broyden mixing:
  rms(total) = 0.38302E-01    rms(broyden)= 0.37969E-01
  rms(prec ) = 0.53202E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1198
  2.5740  2.4020  1.1273  1.1273  1.0177  1.0177  0.7100  0.5321  0.4014  0.2883

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.56748500
  -Hartree energ DENC   =    -78114.41129278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.56573300
  PAW double counting   =     82617.18427706   -82220.63133383
  entropy T*S    EENTRO =         0.13700041
  eigenvalues    EBANDS =     -5241.69191461
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.56287476 eV

  energy without entropy =     -846.69987517  energy(sigma->0) =     -846.60854157


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




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



 eigenvalue-minimisations  :  3093
 total energy-change (2. order) : 0.1932996E-02  (-0.2525783E-02)
 number of electron     560.0000358 magnetization 
 augmentation part       41.6609307 magnetization 

 Broyden mixing:
  rms(total) = 0.33336E-01    rms(broyden)= 0.32888E-01
  rms(prec ) = 0.44668E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1432
  2.6842  2.5587  1.3355  1.3355  1.0615  1.0615  0.6904  0.6904  0.4561  0.4561
  0.2457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.56748500
  -Hartree energ DENC   =    -78129.11819194
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.66077789
  PAW double counting   =     82452.59422357   -82056.00412184
  entropy T*S    EENTRO =         0.14333356
  eigenvalues    EBANDS =     -5227.12161900
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.56094177 eV

  energy without entropy =     -846.70427532  energy(sigma->0) =     -846.60871962


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




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



 eigenvalue-minimisations  :  3084
 total energy-change (2. order) : 0.1696810E-03  (-0.8282469E-03)
 number of electron     560.0000359 magnetization 
 augmentation part       41.6595678 magnetization 

 Broyden mixing:
  rms(total) = 0.14290E-01    rms(broyden)= 0.14197E-01
  rms(prec ) = 0.19381E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1378
  2.6602  2.3941  1.5908  1.5908  1.0442  1.0442  0.8168  0.8168  0.5069  0.5069
  0.4352  0.2464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.56748500
  -Hartree energ DENC   =    -78137.76570366
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.69408018
  PAW double counting   =     82415.32996247   -82018.72526695
  entropy T*S    EENTRO =         0.14337897
  eigenvalues    EBANDS =     -5218.52187910
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.56077208 eV

  energy without entropy =     -846.70415106  energy(sigma->0) =     -846.60856508


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




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



 eigenvalue-minimisations  :  3156
 total energy-change (2. order) :-0.2498377E-02  (-0.2388128E-03)
 number of electron     560.0000359 magnetization 
 augmentation part       41.6609485 magnetization 

 Broyden mixing:
  rms(total) = 0.17353E-01    rms(broyden)= 0.17202E-01
  rms(prec ) = 0.23318E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1342
  2.9060  2.5114  1.5370  1.5370  1.0967  1.0967  0.8139  0.8139  0.7628  0.4954
  0.4954  0.4301  0.2481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.56748500
  -Hartree energ DENC   =    -78144.41608810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.70003192
  PAW double counting   =     82450.67479050   -82054.06777585
  entropy T*S    EENTRO =         0.14416714
  eigenvalues    EBANDS =     -5211.88305206
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.56327046 eV

  energy without entropy =     -846.70743760  energy(sigma->0) =     -846.61132617


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




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



 eigenvalue-minimisations  :  3156
 total energy-change (2. order) :-0.1788554E-02  (-0.1716414E-03)
 number of electron     560.0000359 magnetization 
 augmentation part       41.6607916 magnetization 

 Broyden mixing:
  rms(total) = 0.68994E-02    rms(broyden)= 0.68288E-02
  rms(prec ) = 0.98735E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2096
  3.6083  2.5885  1.6546  1.6546  1.3953  1.0681  0.8709  0.8709  0.8008  0.8008
  0.4760  0.4760  0.4221  0.2481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.56748500
  -Hartree energ DENC   =    -78150.30405305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.72262611
  PAW double counting   =     82440.02155185   -82043.40961947
  entropy T*S    EENTRO =         0.14597936
  eigenvalues    EBANDS =     -5206.02619981
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.56505902 eV

  energy without entropy =     -846.71103838  energy(sigma->0) =     -846.61371880


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




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



 eigenvalue-minimisations  :  3174
 total energy-change (2. order) :-0.4115216E-02  (-0.2227928E-03)
 number of electron     560.0000358 magnetization 
 augmentation part       41.6600188 magnetization 

 Broyden mixing:
  rms(total) = 0.15193E-01    rms(broyden)= 0.15100E-01
  rms(prec ) = 0.20023E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2271
  4.1581  2.5954  1.8589  1.5065  1.5065  1.0709  0.9512  0.9512  0.7733  0.7733
  0.5707  0.5072  0.5072  0.4283  0.2480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.56748500
  -Hartree energ DENC   =    -78157.84751659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.74459675
  PAW double counting   =     82442.19526292   -82045.58128905
  entropy T*S    EENTRO =         0.14710672
  eigenvalues    EBANDS =     -5198.51199097
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.56917423 eV

  energy without entropy =     -846.71628095  energy(sigma->0) =     -846.61820980


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




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



 eigenvalue-minimisations  :  3129
 total energy-change (2. order) :-0.1202703E-02  (-0.8281016E-04)
 number of electron     560.0000359 magnetization 
 augmentation part       41.6599843 magnetization 

 Broyden mixing:
  rms(total) = 0.69005E-02    rms(broyden)= 0.68708E-02
  rms(prec ) = 0.86778E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2245
  4.2591  2.5773  2.2376  1.3875  1.3875  1.0782  1.0782  1.0707  0.7407  0.7407
  0.7695  0.6108  0.4905  0.4905  0.4252  0.2480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.56748500
  -Hartree energ DENC   =    -78160.30982488
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.74568953
  PAW double counting   =     82461.26044130   -82064.64829061
  entropy T*S    EENTRO =         0.14676890
  eigenvalues    EBANDS =     -5196.04981717
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.57037693 eV

  energy without entropy =     -846.71714584  energy(sigma->0) =     -846.61929990


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




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



 eigenvalue-minimisations  :  3093
 total energy-change (2. order) :-0.8381192E-03  (-0.4852403E-04)
 number of electron     560.0000359 magnetization 
 augmentation part       41.6599945 magnetization 

 Broyden mixing:
  rms(total) = 0.37642E-02    rms(broyden)= 0.36761E-02
  rms(prec ) = 0.45999E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2687
  4.8268  2.6788  2.3514  1.5501  1.5501  1.0719  1.0719  1.0558  0.7655  0.7655
  0.8245  0.8245  0.5751  0.4912  0.4912  0.4263  0.2480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.56748500
  -Hartree energ DENC   =    -78161.60589422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.74800997
  PAW double counting   =     82473.96185550   -82077.35179035
  entropy T*S    EENTRO =         0.14659810
  eigenvalues    EBANDS =     -5194.75465005
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.57121505 eV

  energy without entropy =     -846.71781316  energy(sigma->0) =     -846.62008109


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




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



 eigenvalue-minimisations  :  3084
 total energy-change (2. order) :-0.9958398E-03  (-0.1687291E-04)
 number of electron     560.0000359 magnetization 
 augmentation part       41.6597895 magnetization 

 Broyden mixing:
  rms(total) = 0.19967E-02    rms(broyden)= 0.19883E-02
  rms(prec ) = 0.26189E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3340
  5.9511  2.6037  2.5722  1.5839  1.5839  1.1516  1.1516  1.0604  1.0604  0.7493
  0.7493  0.7927  0.7927  0.5494  0.4928  0.4928  0.4268  0.2480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.56748500
  -Hartree energ DENC   =    -78163.12069759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.74957864
  PAW double counting   =     82480.68476619   -82084.07691401
  entropy T*S    EENTRO =         0.14681458
  eigenvalues    EBANDS =     -5193.24041469
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.57221089 eV

  energy without entropy =     -846.71902548  energy(sigma->0) =     -846.62114909


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




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



 eigenvalue-minimisations  :  2562
 total energy-change (2. order) :-0.5806743E-03  (-0.6215777E-05)
 number of electron     560.0000359 magnetization 
 augmentation part       41.6598422 magnetization 

 Broyden mixing:
  rms(total) = 0.12947E-02    rms(broyden)= 0.12866E-02
  rms(prec ) = 0.15886E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3486
  6.2510  2.6777  2.3108  2.3108  1.3913  1.3913  1.0955  1.0955  0.7576  0.7576
  0.9188  0.9188  0.7780  0.7780  0.4934  0.4934  0.5289  0.4269  0.2480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.56748500
  -Hartree energ DENC   =    -78164.05653577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.74994886
  PAW double counting   =     82484.51155931   -82087.90425701
  entropy T*S    EENTRO =         0.14656869
  eigenvalues    EBANDS =     -5192.30473164
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.57279157 eV

  energy without entropy =     -846.71936026  energy(sigma->0) =     -846.62164780


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




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



 eigenvalue-minimisations  :  2022
 total energy-change (2. order) :-0.2550295E-03  (-0.2631930E-05)
 number of electron     560.0000359 magnetization 
 augmentation part       41.6598755 magnetization 

 Broyden mixing:
  rms(total) = 0.10983E-02    rms(broyden)= 0.10947E-02
  rms(prec ) = 0.14053E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4005
  6.9995  2.9756  2.5408  2.3167  1.5268  1.5268  0.9917  0.9917  1.0489  1.0489
  0.9485  0.7433  0.7433  0.7145  0.7145  0.4926  0.4926  0.4270  0.5188  0.2480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.56748500
  -Hartree energ DENC   =    -78164.40193256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.74987592
  PAW double counting   =     82482.12962798   -82085.52228871
  entropy T*S    EENTRO =         0.14659312
  eigenvalues    EBANDS =     -5191.95957835
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.57304660 eV

  energy without entropy =     -846.71963972  energy(sigma->0) =     -846.62191097


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




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



 eigenvalue-minimisations  :  1977
 total energy-change (2. order) :-0.2057395E-03  (-0.4216178E-05)
 number of electron     560.0000359 magnetization 
 augmentation part       41.6598240 magnetization 

 Broyden mixing:
  rms(total) = 0.18545E-02    rms(broyden)= 0.18395E-02
  rms(prec ) = 0.24129E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4094
  7.2613  2.8852  2.5810  2.5810  1.6041  1.3167  1.3167  1.0568  1.0568  1.0418
  1.0418  0.7466  0.7466  0.7942  0.7942  0.2480  0.4932  0.4932  0.4271  0.5943
  0.5168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.56748500
  -Hartree energ DENC   =    -78164.63253842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.75007506
  PAW double counting   =     82483.03310920   -82086.42632275
  entropy T*S    EENTRO =         0.14641517
  eigenvalues    EBANDS =     -5191.72864659
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.57325234 eV

  energy without entropy =     -846.71966750  energy(sigma->0) =     -846.62205739


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




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



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.5145946E-04  (-0.1510614E-05)
 number of electron     560.0000359 magnetization 
 augmentation part       41.6597635 magnetization 

 Broyden mixing:
  rms(total) = 0.10833E-02    rms(broyden)= 0.10824E-02
  rms(prec ) = 0.14142E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4054
  7.3193  3.0158  2.5293  2.5293  1.8825  1.3920  1.3920  1.1269  1.0236  1.0236
  0.9355  0.9355  0.7516  0.7516  0.7616  0.6846  0.6846  0.2480  0.4927  0.4927
  0.4271  0.5188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.56748500
  -Hartree energ DENC   =    -78164.75537461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.75096736
  PAW double counting   =     82481.93705713   -82085.33015270
  entropy T*S    EENTRO =         0.14649292
  eigenvalues    EBANDS =     -5191.60694989
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.57330380 eV

  energy without entropy =     -846.71979671  energy(sigma->0) =     -846.62213477


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




----------------------------------------- Iteration    1(  28)  ---------------------------------------



 eigenvalue-minimisations  :  2004
 total energy-change (2. order) :-0.2016428E-04  (-0.7211296E-06)
 number of electron     560.0000359 magnetization 
 augmentation part       41.6597890 magnetization 

 Broyden mixing:
  rms(total) = 0.27600E-03    rms(broyden)= 0.25761E-03
  rms(prec ) = 0.31090E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4517
  7.7496  3.3862  2.6624  2.5330  1.8784  1.3059  1.3059  1.2332  1.2332  1.0879
  1.0879  1.0310  1.0310  0.7552  0.7552  0.7657  0.7657  0.2480  0.6439  0.4928
  0.4928  0.4271  0.5177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.56748500
  -Hartree energ DENC   =    -78164.74096159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.75056517
  PAW double counting   =     82481.97109811   -82085.36408816
  entropy T*S    EENTRO =         0.14649390
  eigenvalues    EBANDS =     -5191.62108739
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.57332396 eV

  energy without entropy =     -846.71981786  energy(sigma->0) =     -846.62215526


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




----------------------------------------- Iteration    1(  29)  ---------------------------------------



 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.1978942E-04  (-0.2193159E-06)
 number of electron     560.0000359 magnetization 
 augmentation part       41.6597828 magnetization 

 Broyden mixing:
  rms(total) = 0.20329E-03    rms(broyden)= 0.20055E-03
  rms(prec ) = 0.23996E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4687
  7.9321  3.8287  2.5699  2.2745  2.2745  1.4265  1.4265  1.3191  1.3191  1.1020
  1.1020  1.0175  1.0175  0.7560  0.7560  0.8536  0.7384  0.7384  0.2480  0.4271
  0.4928  0.4928  0.6183  0.5171

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.56748500
  -Hartree energ DENC   =    -78164.74928542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.75060715
  PAW double counting   =     82481.87683908   -82085.26985397
  entropy T*S    EENTRO =         0.14646430
  eigenvalues    EBANDS =     -5191.61277087
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.57334375 eV

  energy without entropy =     -846.71980805  energy(sigma->0) =     -846.62216518


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




----------------------------------------- Iteration    1(  30)  ---------------------------------------



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.7912247E-05  (-0.9537372E-07)
 number of electron     560.0000359 magnetization 
 augmentation part       41.6597828 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.56748500
  -Hartree energ DENC   =    -78164.73699502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.75047056
  PAW double counting   =     82482.18843283   -82085.58147516
  entropy T*S    EENTRO =         0.14643827
  eigenvalues    EBANDS =     -5191.62487913
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.57335166 eV

  energy without entropy =     -846.71978994  energy(sigma->0) =     -846.62216442


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




 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 -90.0936       2 -90.1095       3 -90.1277       4 -89.9175       5 -89.9726
       6 -90.1037       7 -90.2867       8 -90.0422       9 -90.0647      10 -89.6584
      11 -89.9169      12 -90.2255      13 -90.1015      14 -90.0360      15 -90.2192
      16 -90.0690      17 -90.9614      18 -89.9213      19 -90.1881      20 -90.0716
      21 -90.2539      22 -90.0159      23 -89.9957      24 -90.5514      25 -89.9221
      26 -90.3411      27 -90.0825      28 -91.0740      29 -90.6648      30 -90.4065
      31 -90.1394      32 -75.4715      33 -76.0933      34 -75.9841      35 -76.0148
      36 -76.4657      37 -75.9389      38 -75.9792      39 -75.6746      40 -75.9842
      41 -76.1289      42 -76.0054      43 -75.7368      44 -75.9696      45 -76.2540
      46 -75.9427      47 -76.4987      48 -75.4537      49 -75.9333      50 -75.9394
      51 -75.8942      52 -76.4522      53 -76.0522      54 -75.9962      55 -76.1108
      56 -75.9917      57 -76.0946      58 -76.0015      59 -76.1640      60 -75.9380
      61 -75.9055      62 -76.3704      63 -75.4598      64 -76.2611      65 -75.9452
      66 -76.7098      67 -76.4987      68 -76.2030      69 -75.9456      70 -76.3985
      71 -76.0039      72 -76.1914      73 -75.9974      74 -76.3394      75 -76.0124
      76 -76.5101      77 -76.0626      78 -76.1878      79 -75.4578      80 -75.8850
      81 -75.9262      82 -76.4188      83 -76.5031      84 -75.9939      85 -75.9743
      86 -76.7314      87 -76.0136      88 -76.3322      89 -76.0097      90 -76.2349
      91 -75.9491      92 -76.0274      93 -75.9634      94 -75.7514      95 -76.2710
      96 -76.1916      97 -76.1415      98 -76.1509      99 -75.7588     100 -75.8526
     101 -75.8550     102 -38.9512     103 -40.6966     104 -38.9642     105 -40.6751
     106 -38.9333     107 -40.7240     108 -38.9515     109 -40.7294     110 -40.1948
     111 -40.2419     112 -40.4013     113 -39.9875     114 -39.7940     115 -40.1431
     116 -40.0578     117 -40.0616
 
 
 
 E-fermi :  -2.3019     XC(G=0):  -6.1315     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.2079      2.00000
      2     -21.6832      2.00000
      3     -21.6278      2.00000
      4     -21.5278      2.00000
      5     -21.5044      2.00000
      6     -21.3854      2.00000
      7     -21.3732      2.00000
      8     -21.3431      2.00000
      9     -21.3122      2.00000
     10     -21.2792      2.00000
     11     -21.2676      2.00000
     12     -21.2492      2.00000
     13     -21.1777      2.00000
     14     -21.1054      2.00000
     15     -21.0164      2.00000
     16     -20.9690      2.00000
     17     -20.9177      2.00000
     18     -20.9061      2.00000
     19     -20.8140      2.00000
     20     -20.7839      2.00000
     21     -20.7682      2.00000
     22     -20.7618      2.00000
     23     -20.7455      2.00000
     24     -20.6916      2.00000
     25     -20.5828      2.00000
     26     -20.5194      2.00000
     27     -20.4467      2.00000
     28     -20.4053      2.00000
     29     -20.3440      2.00000
     30     -20.3222      2.00000
     31     -20.3054      2.00000
     32     -20.2739      2.00000
     33     -20.2414      2.00000
     34     -20.1844      2.00000
     35     -20.1208      2.00000
     36     -20.1132      2.00000
     37     -20.1082      2.00000
     38     -20.0742      2.00000
     39     -20.0506      2.00000
     40     -20.0274      2.00000
     41     -20.0097      2.00000
     42     -19.9453      2.00000
     43     -19.9300      2.00000
     44     -19.9040      2.00000
     45     -19.8769      2.00000
     46     -19.8430      2.00000
     47     -19.8315      2.00000
     48     -19.8172      2.00000
     49     -19.7977      2.00000
     50     -19.7437      2.00000
     51     -19.7288      2.00000
     52     -19.7225      2.00000
     53     -19.7021      2.00000
     54     -19.6829      2.00000
     55     -19.6776      2.00000
     56     -19.6672      2.00000
     57     -19.6632      2.00000
     58     -19.6561      2.00000
     59     -19.6340      2.00000
     60     -19.6335      2.00000
     61     -19.6253      2.00000
     62     -19.6160      2.00000
     63     -19.6122      2.00000
     64     -19.5953      2.00000
     65     -19.5810      2.00000
     66     -19.5687      2.00000
     67     -19.5606      2.00000
     68     -19.5468      2.00000
     69     -19.5424      2.00000
     70     -19.4272      2.00000
     71     -11.5303      2.00000
     72     -11.0997      2.00000
     73     -11.0193      2.00000
     74     -10.7612      2.00000
     75     -10.7533      2.00000
     76     -10.7185      2.00000
     77     -10.6946      2.00000
     78     -10.6591      2.00000
     79     -10.6202      2.00000
     80     -10.4847      2.00000
     81     -10.3327      2.00000
     82      -9.9631      2.00000
     83      -9.9477      2.00000
     84      -9.8924      2.00000
     85      -9.7776      2.00000
     86      -9.7691      2.00000
     87      -9.7430      2.00000
     88      -9.6837      2.00000
     89      -9.6720      2.00000
     90      -9.5845      2.00000
     91      -9.5551      2.00000
     92      -9.2271      2.00000
     93      -9.0081      2.00000
     94      -8.8967      2.00000
     95      -8.8684      2.00000
     96      -8.7931      2.00000
     97      -8.7384      2.00000
     98      -8.7222      2.00000
     99      -8.6226      2.00000
    100      -8.5672      2.00000
    101      -8.5309      2.00000
    102      -8.4943      2.00000
    103      -8.4103      2.00000
    104      -8.3420      2.00000
    105      -8.2995      2.00000
    106      -8.2361      2.00000
    107      -8.1293      2.00000
    108      -8.1243      2.00000
    109      -8.0293      2.00000
    110      -8.0156      2.00000
    111      -8.0098      2.00000
    112      -7.9836      2.00000
    113      -7.9011      2.00000
    114      -7.8769      2.00000
    115      -7.8715      2.00000
    116      -7.8305      2.00000
    117      -7.8133      2.00000
    118      -7.7965      2.00000
    119      -7.7476      2.00000
    120      -7.7177      2.00000
    121      -7.6935      2.00000
    122      -7.6456      2.00000
    123      -7.6441      2.00000
    124      -7.6010      2.00000
    125      -7.5544      2.00000
    126      -7.5295      2.00000
    127      -7.5114      2.00000
    128      -7.4758      2.00000
    129      -7.4665      2.00000
    130      -7.4193      2.00000
    131      -7.3984      2.00000
    132      -7.3919      2.00000
    133      -7.3377      2.00000
    134      -7.3287      2.00000
    135      -7.3266      2.00000
    136      -7.2448      2.00000
    137      -7.1882      2.00000
    138      -7.1740      2.00000
    139      -6.9592      2.00000
    140      -6.8890      2.00000
    141      -6.7330      2.00000
    142      -6.3556      2.00000
    143      -6.0787      2.00000
    144      -5.8231      2.00000
    145      -5.7353      2.00000
    146      -5.6709      2.00000
    147      -5.6575      2.00000
    148      -5.5921      2.00000
    149      -5.5034      2.00000
    150      -5.4753      2.00000
    151      -5.4260      2.00000
    152      -5.4043      2.00000
    153      -5.3831      2.00000
    154      -5.3479      2.00000
    155      -5.3299      2.00000
    156      -5.2901      2.00000
    157      -5.2731      2.00000
    158      -5.2666      2.00000
    159      -5.2402      2.00000
    160      -5.2180      2.00000
    161      -5.1968      2.00000
    162      -5.1526      2.00000
    163      -5.1363      2.00000
    164      -5.1213      2.00000
    165      -5.1037      2.00000
    166      -5.0894      2.00000
    167      -5.0339      2.00000
    168      -4.9938      2.00000
    169      -4.9568      2.00000
    170      -4.9342      2.00000
    171      -4.9041      2.00000
    172      -4.8848      2.00000
    173      -4.8712      2.00000
    174      -4.8351      2.00000
    175      -4.8217      2.00000
    176      -4.8105      2.00000
    177      -4.7849      2.00000
    178      -4.7532      2.00000
    179      -4.7071      2.00000
    180      -4.7021      2.00000
    181      -4.6677      2.00000
    182      -4.6423      2.00000
    183      -4.6352      2.00000
    184      -4.6221      2.00000
    185      -4.5788      2.00000
    186      -4.5615      2.00000
    187      -4.5424      2.00000
    188      -4.5379      2.00000
    189      -4.5330      2.00000
    190      -4.5128      2.00000
    191      -4.4923      2.00000
    192      -4.4485      2.00000
    193      -4.4306      2.00000
    194      -4.4104      2.00000
    195      -4.4047      2.00000
    196      -4.3938      2.00000
    197      -4.3480      2.00000
    198      -4.3408      2.00000
    199      -4.3249      2.00000
    200      -4.2789      2.00000
    201      -4.2480      2.00000
    202      -4.2090      2.00000
    203      -4.1806      2.00000
    204      -4.1577      2.00000
    205      -4.1428      2.00000
    206      -4.1253      2.00000
    207      -4.1084      2.00000
    208      -4.0850      2.00000
    209      -4.0642      2.00000
    210      -4.0449      2.00000
    211      -4.0380      2.00000
    212      -4.0220      2.00000
    213      -3.9805      2.00000
    214      -3.9038      2.00000
    215      -3.8862      2.00000
    216      -3.8640      2.00000
    217      -3.8386      2.00000
    218      -3.8049      2.00000
    219      -3.7817      2.00000
    220      -3.7679      2.00000
    221      -3.7555      2.00000
    222      -3.7379      2.00000
    223      -3.7162      2.00000
    224      -3.6893      2.00000
    225      -3.6561      2.00000
    226      -3.6256      2.00000
    227      -3.6122      2.00000
    228      -3.6007      2.00000
    229      -3.5929      2.00000
    230      -3.5700      2.00000
    231      -3.5577      2.00000
    232      -3.5514      2.00000
    233      -3.5393      2.00000
    234      -3.4923      2.00000
    235      -3.4784      2.00000
    236      -3.4218      2.00000
    237      -3.4183      2.00000
    238      -3.4003      2.00000
    239      -3.3807      2.00000
    240      -3.3642      2.00000
    241      -3.3578      2.00000
    242      -3.3184      2.00000
    243      -3.2919      2.00000
    244      -3.2747      2.00000
    245      -3.2461      2.00000
    246      -3.2141      2.00000
    247      -3.1903      2.00000
    248      -3.1692      2.00000
    249      -3.1564      2.00000
    250      -3.1490      2.00000
    251      -3.1203      2.00000
    252      -3.0946      2.00000
    253      -3.0751      2.00000
    254      -3.0526      2.00000
    255      -3.0193      2.00000
    256      -3.0054      2.00001
    257      -2.9939      2.00001
    258      -2.9598      2.00003
    259      -2.9557      2.00004
    260      -2.9408      2.00006
    261      -2.9299      2.00008
    262      -2.9012      2.00019
    263      -2.8800      2.00034
    264      -2.8576      2.00061
    265      -2.8497      2.00075
    266      -2.8081      2.00202
    267      -2.7569      2.00596
    268      -2.7417      2.00798
    269      -2.6935      2.01828
    270      -2.6697      2.02595
    271      -2.6573      2.03066
    272      -2.6061      2.05341
    273      -2.5484      2.07090
    274      -2.5409      2.07063
    275      -2.4994      2.04753
    276      -2.4838      2.02593
    277      -2.4535      1.95684
    278      -2.4282      1.86702
    279      -2.4046      1.75480
    280      -2.3922      1.68454
    281       2.6941     -0.00000
    282       3.1136      0.00000
    283       3.6555      0.00000
    284       4.0505      0.00000
    285       4.3704      0.00000
    286       4.3883      0.00000
    287       4.4686      0.00000
    288       4.5822      0.00000
    289       4.6635      0.00000
    290       4.8478      0.00000
    291       4.9918      0.00000
    292       5.0746      0.00000
    293       5.1063      0.00000
    294       5.2563      0.00000
    295       5.2985      0.00000
    296       5.3493      0.00000
    297       5.3935      0.00000
    298       5.4509      0.00000
    299       5.5057      0.00000
    300       5.5575      0.00000
    301       5.5758      0.00000
    302       5.7308      0.00000
    303       5.7801      0.00000
    304       5.8204      0.00000
    305       5.8786      0.00000
    306       5.9541      0.00000
    307       6.0141      0.00000
    308       6.1256      0.00000
    309       6.1464      0.00000
    310       6.2286      0.00000
    311       6.2388      0.00000
    312       6.2808      0.00000
    313       6.3225      0.00000
    314       6.3759      0.00000
    315       6.4177      0.00000
    316       6.4381      0.00000
    317       6.4704      0.00000
    318       6.4976      0.00000
    319       6.5461      0.00000
    320       6.5678      0.00000
    321       6.6116      0.00000
    322       6.6161      0.00000
    323       6.6412      0.00000
    324       6.7072      0.00000
    325       6.7315      0.00000
    326       6.7785      0.00000
    327       6.7948      0.00000
    328       6.8198      0.00000
    329       6.8580      0.00000
    330       6.8882      0.00000
    331       6.9157      0.00000
    332       6.9438      0.00000
    333       6.9586      0.00000
    334       7.0035      0.00000
    335       7.0212      0.00000
    336       7.0724      0.00000
    337       7.1027      0.00000
    338       7.1217      0.00000
    339       7.1353      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1894      2.00000
      2     -21.7240      2.00000
      3     -21.5874      2.00000
      4     -21.5289      2.00000
      5     -21.4592      2.00000
      6     -21.4549      2.00000
      7     -21.4114      2.00000
      8     -21.3441      2.00000
      9     -21.2809      2.00000
     10     -21.2542      2.00000
     11     -21.2288      2.00000
     12     -21.1899      2.00000
     13     -21.1538      2.00000
     14     -21.1355      2.00000
     15     -21.1186      2.00000
     16     -21.0760      2.00000
     17     -21.0325      2.00000
     18     -20.9829      2.00000
     19     -20.7800      2.00000
     20     -20.7682      2.00000
     21     -20.7348      2.00000
     22     -20.7179      2.00000
     23     -20.6633      2.00000
     24     -20.6220      2.00000
     25     -20.5012      2.00000
     26     -20.4791      2.00000
     27     -20.4497      2.00000
     28     -20.4251      2.00000
     29     -20.4156      2.00000
     30     -20.3691      2.00000
     31     -20.2768      2.00000
     32     -20.2407      2.00000
     33     -20.1715      2.00000
     34     -20.1552      2.00000
     35     -20.1485      2.00000
     36     -20.1388      2.00000
     37     -20.1048      2.00000
     38     -20.0600      2.00000
     39     -20.0333      2.00000
     40     -20.0264      2.00000
     41     -19.9822      2.00000
     42     -19.9502      2.00000
     43     -19.9082      2.00000
     44     -19.8878      2.00000
     45     -19.8745      2.00000
     46     -19.8595      2.00000
     47     -19.8350      2.00000
     48     -19.8181      2.00000
     49     -19.7833      2.00000
     50     -19.7775      2.00000
     51     -19.7555      2.00000
     52     -19.7195      2.00000
     53     -19.7081      2.00000
     54     -19.7001      2.00000
     55     -19.6816      2.00000
     56     -19.6802      2.00000
     57     -19.6632      2.00000
     58     -19.6562      2.00000
     59     -19.6446      2.00000
     60     -19.6396      2.00000
     61     -19.6348      2.00000
     62     -19.6265      2.00000
     63     -19.6223      2.00000
     64     -19.6087      2.00000
     65     -19.5938      2.00000
     66     -19.5687      2.00000
     67     -19.5652      2.00000
     68     -19.5458      2.00000
     69     -19.5427      2.00000
     70     -19.4242      2.00000
     71     -11.2998      2.00000
     72     -11.2112      2.00000
     73     -11.0059      2.00000
     74     -10.9009      2.00000
     75     -10.8550      2.00000
     76     -10.6800      2.00000
     77     -10.5188      2.00000
     78     -10.4946      2.00000
     79     -10.4553      2.00000
     80     -10.4154      2.00000
     81     -10.3721      2.00000
     82     -10.3326      2.00000
     83     -10.3018      2.00000
     84     -10.1833      2.00000
     85      -9.8526      2.00000
     86      -9.7935      2.00000
     87      -9.7863      2.00000
     88      -9.6725      2.00000
     89      -9.2918      2.00000
     90      -9.1557      2.00000
     91      -9.1253      2.00000
     92      -9.0652      2.00000
     93      -9.0601      2.00000
     94      -9.0331      2.00000
     95      -8.9976      2.00000
     96      -8.9175      2.00000
     97      -8.8888      2.00000
     98      -8.7901      2.00000
     99      -8.7283      2.00000
    100      -8.6893      2.00000
    101      -8.5513      2.00000
    102      -8.4894      2.00000
    103      -8.3854      2.00000
    104      -8.3530      2.00000
    105      -8.2546      2.00000
    106      -8.2256      2.00000
    107      -8.1469      2.00000
    108      -8.0603      2.00000
    109      -8.0407      2.00000
    110      -8.0186      2.00000
    111      -8.0100      2.00000
    112      -8.0008      2.00000
    113      -7.9356      2.00000
    114      -7.8621      2.00000
    115      -7.8376      2.00000
    116      -7.8163      2.00000
    117      -7.8075      2.00000
    118      -7.7678      2.00000
    119      -7.7466      2.00000
    120      -7.7035      2.00000
    121      -7.6664      2.00000
    122      -7.5992      2.00000
    123      -7.5979      2.00000
    124      -7.5583      2.00000
    125      -7.5531      2.00000
    126      -7.5425      2.00000
    127      -7.5027      2.00000
    128      -7.4884      2.00000
    129      -7.4725      2.00000
    130      -7.4468      2.00000
    131      -7.4044      2.00000
    132      -7.3847      2.00000
    133      -7.3645      2.00000
    134      -7.3383      2.00000
    135      -7.3330      2.00000
    136      -7.2871      2.00000
    137      -7.2422      2.00000
    138      -7.2233      2.00000
    139      -6.9280      2.00000
    140      -6.8723      2.00000
    141      -6.7168      2.00000
    142      -6.4045      2.00000
    143      -6.0101      2.00000
    144      -5.8545      2.00000
    145      -5.7184      2.00000
    146      -5.7088      2.00000
    147      -5.6896      2.00000
    148      -5.5817      2.00000
    149      -5.5521      2.00000
    150      -5.4510      2.00000
    151      -5.4435      2.00000
    152      -5.4088      2.00000
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    154      -5.3564      2.00000
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    156      -5.2719      2.00000
    157      -5.2229      2.00000
    158      -5.2134      2.00000
    159      -5.1965      2.00000
    160      -5.1794      2.00000
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    162      -5.1344      2.00000
    163      -5.1143      2.00000
    164      -5.0899      2.00000
    165      -5.0669      2.00000
    166      -5.0648      2.00000
    167      -5.0384      2.00000
    168      -5.0128      2.00000
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    172      -4.9217      2.00000
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    178      -4.7517      2.00000
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    180      -4.7113      2.00000
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    182      -4.6607      2.00000
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    184      -4.6043      2.00000
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    186      -4.5591      2.00000
    187      -4.5541      2.00000
    188      -4.5250      2.00000
    189      -4.5108      2.00000
    190      -4.4679      2.00000
    191      -4.4645      2.00000
    192      -4.4398      2.00000
    193      -4.4187      2.00000
    194      -4.3997      2.00000
    195      -4.3948      2.00000
    196      -4.3651      2.00000
    197      -4.3243      2.00000
    198      -4.2849      2.00000
    199      -4.2760      2.00000
    200      -4.2676      2.00000
    201      -4.2454      2.00000
    202      -4.1998      2.00000
    203      -4.1800      2.00000
    204      -4.1289      2.00000
    205      -4.1192      2.00000
    206      -4.0959      2.00000
    207      -4.0838      2.00000
    208      -4.0482      2.00000
    209      -4.0339      2.00000
    210      -4.0106      2.00000
    211      -3.9940      2.00000
    212      -3.9629      2.00000
    213      -3.9548      2.00000
    214      -3.9519      2.00000
    215      -3.9363      2.00000
    216      -3.9129      2.00000
    217      -3.8771      2.00000
    218      -3.8412      2.00000
    219      -3.7969      2.00000
    220      -3.7909      2.00000
    221      -3.7719      2.00000
    222      -3.7450      2.00000
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    226      -3.6721      2.00000
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    228      -3.6282      2.00000
    229      -3.6125      2.00000
    230      -3.6026      2.00000
    231      -3.5687      2.00000
    232      -3.5671      2.00000
    233      -3.5487      2.00000
    234      -3.5123      2.00000
    235      -3.5004      2.00000
    236      -3.4601      2.00000
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    238      -3.4212      2.00000
    239      -3.3938      2.00000
    240      -3.3843      2.00000
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    243      -3.2475      2.00000
    244      -3.2423      2.00000
    245      -3.2215      2.00000
    246      -3.2146      2.00000
    247      -3.1713      2.00000
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    250      -3.1424      2.00000
    251      -3.1073      2.00000
    252      -3.0685      2.00000
    253      -3.0568      2.00000
    254      -3.0430      2.00000
    255      -3.0132      2.00001
    256      -3.0049      2.00001
    257      -2.9723      2.00002
    258      -2.9639      2.00003
    259      -2.9354      2.00007
    260      -2.9261      2.00009
    261      -2.9151      2.00013
    262      -2.8858      2.00029
    263      -2.8688      2.00046
    264      -2.8421      2.00090
    265      -2.8107      2.00190
    266      -2.8097      2.00195
    267      -2.7667      2.00491
    268      -2.7201      2.01179
    269      -2.7098      2.01406
    270      -2.6955      2.01772
    271      -2.6154      2.04914
    272      -2.6029      2.05485
    273      -2.5782      2.06486
    274      -2.5394      2.07046
    275      -2.5205      2.06454
    276      -2.4956      2.04299
    277      -2.4868      2.03079
    278      -2.4584      1.97083
    279      -2.4432      1.92429
    280      -2.4143      1.80446
    281       2.9627     -0.00000
    282       3.5262      0.00000
    283       3.6127      0.00000
    284       3.7880      0.00000
    285       4.0415      0.00000
    286       4.2278      0.00000
    287       4.4540      0.00000
    288       4.6556      0.00000
    289       4.7110      0.00000
    290       4.7366      0.00000
    291       4.7864      0.00000
    292       4.8891      0.00000
    293       5.0449      0.00000
    294       5.1239      0.00000
    295       5.1824      0.00000
    296       5.3083      0.00000
    297       5.4725      0.00000
    298       5.5659      0.00000
    299       5.6374      0.00000
    300       5.6458      0.00000
    301       5.7555      0.00000
    302       5.7845      0.00000
    303       5.8313      0.00000
    304       5.9068      0.00000
    305       5.9533      0.00000
    306       5.9933      0.00000
    307       6.0394      0.00000
    308       6.1132      0.00000
    309       6.1816      0.00000
    310       6.2115      0.00000
    311       6.2200      0.00000
    312       6.2481      0.00000
    313       6.2904      0.00000
    314       6.3464      0.00000
    315       6.4287      0.00000
    316       6.4568      0.00000
    317       6.4810      0.00000
    318       6.5510      0.00000
    319       6.5884      0.00000
    320       6.6088      0.00000
    321       6.6666      0.00000
    322       6.6810      0.00000
    323       6.7075      0.00000
    324       6.7489      0.00000
    325       6.7655      0.00000
    326       6.8023      0.00000
    327       6.8279      0.00000
    328       6.8546      0.00000
    329       6.8670      0.00000
    330       6.8985      0.00000
    331       6.9276      0.00000
    332       6.9415      0.00000
    333       6.9712      0.00000
    334       6.9904      0.00000
    335       7.0238      0.00000
    336       7.0369      0.00000
    337       7.0654      0.00000
    338       7.1245      0.00000
    339       7.1754      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.1951      2.00000
      2     -21.6774      2.00000
      3     -21.5789      2.00000
      4     -21.5415      2.00000
      5     -21.5055      2.00000
      6     -21.4585      2.00000
      7     -21.4329      2.00000
      8     -21.3032      2.00000
      9     -21.2428      2.00000
     10     -21.2288      2.00000
     11     -21.2173      2.00000
     12     -21.2116      2.00000
     13     -21.1893      2.00000
     14     -21.1236      2.00000
     15     -21.1211      2.00000
     16     -21.1090      2.00000
     17     -21.1054      2.00000
     18     -20.8997      2.00000
     19     -20.8314      2.00000
     20     -20.7987      2.00000
     21     -20.7610      2.00000
     22     -20.6694      2.00000
     23     -20.6361      2.00000
     24     -20.5531      2.00000
     25     -20.5173      2.00000
     26     -20.4833      2.00000
     27     -20.4628      2.00000
     28     -20.4188      2.00000
     29     -20.3990      2.00000
     30     -20.3886      2.00000
     31     -20.3043      2.00000
     32     -20.2182      2.00000
     33     -20.2018      2.00000
     34     -20.1935      2.00000
     35     -20.1907      2.00000
     36     -20.1293      2.00000
     37     -20.0973      2.00000
     38     -20.0454      2.00000
     39     -20.0303      2.00000
     40     -19.9852      2.00000
     41     -19.9648      2.00000
     42     -19.9362      2.00000
     43     -19.9078      2.00000
     44     -19.8910      2.00000
     45     -19.8710      2.00000
     46     -19.8458      2.00000
     47     -19.8215      2.00000
     48     -19.8134      2.00000
     49     -19.7942      2.00000
     50     -19.7503      2.00000
     51     -19.7318      2.00000
     52     -19.7207      2.00000
     53     -19.7079      2.00000
     54     -19.6981      2.00000
     55     -19.6784      2.00000
     56     -19.6759      2.00000
     57     -19.6630      2.00000
     58     -19.6581      2.00000
     59     -19.6545      2.00000
     60     -19.6429      2.00000
     61     -19.6162      2.00000
     62     -19.6127      2.00000
     63     -19.6100      2.00000
     64     -19.6041      2.00000
     65     -19.6015      2.00000
     66     -19.5997      2.00000
     67     -19.5911      2.00000
     68     -19.5884      2.00000
     69     -19.5655      2.00000
     70     -19.4194      2.00000
     71     -11.3302      2.00000
     72     -11.2629      2.00000
     73     -11.0344      2.00000
     74     -10.9131      2.00000
     75     -10.7118      2.00000
     76     -10.6466      2.00000
     77     -10.5488      2.00000
     78     -10.4548      2.00000
     79     -10.4218      2.00000
     80     -10.3655      2.00000
     81     -10.3581      2.00000
     82     -10.3516      2.00000
     83     -10.3173      2.00000
     84     -10.2627      2.00000
     85      -9.9097      2.00000
     86      -9.8924      2.00000
     87      -9.6928      2.00000
     88      -9.6391      2.00000
     89      -9.2847      2.00000
     90      -9.1298      2.00000
     91      -9.1285      2.00000
     92      -9.0833      2.00000
     93      -9.0414      2.00000
     94      -9.0352      2.00000
     95      -8.9773      2.00000
     96      -8.9671      2.00000
     97      -8.9021      2.00000
     98      -8.7251      2.00000
     99      -8.6326      2.00000
    100      -8.4965      2.00000
    101      -8.4538      2.00000
    102      -8.4429      2.00000
    103      -8.4123      2.00000
    104      -8.3857      2.00000
    105      -8.3605      2.00000
    106      -8.2757      2.00000
    107      -8.2699      2.00000
    108      -8.2196      2.00000
    109      -8.2055      2.00000
    110      -8.0872      2.00000
    111      -7.9948      2.00000
    112      -7.9619      2.00000
    113      -7.9353      2.00000
    114      -7.8719      2.00000
    115      -7.8447      2.00000
    116      -7.8158      2.00000
    117      -7.7832      2.00000
    118      -7.7738      2.00000
    119      -7.7197      2.00000
    120      -7.6686      2.00000
    121      -7.6476      2.00000
    122      -7.6253      2.00000
    123      -7.5942      2.00000
    124      -7.5705      2.00000
    125      -7.5526      2.00000
    126      -7.5405      2.00000
    127      -7.5282      2.00000
    128      -7.5107      2.00000
    129      -7.4610      2.00000
    130      -7.4384      2.00000
    131      -7.4206      2.00000
    132      -7.3932      2.00000
    133      -7.3914      2.00000
    134      -7.3348      2.00000
    135      -7.2892      2.00000
    136      -7.2767      2.00000
    137      -7.2489      2.00000
    138      -7.1798      2.00000
    139      -6.9499      2.00000
    140      -6.8908      2.00000
    141      -6.7375      2.00000
    142      -6.3500      2.00000
    143      -6.0359      2.00000
    144      -5.8312      2.00000
    145      -5.6886      2.00000
    146      -5.6467      2.00000
    147      -5.5136      2.00000
    148      -5.4916      2.00000
    149      -5.4865      2.00000
    150      -5.4568      2.00000
    151      -5.4178      2.00000
    152      -5.4076      2.00000
    153      -5.3860      2.00000
    154      -5.3766      2.00000
    155      -5.3527      2.00000
    156      -5.3192      2.00000
    157      -5.3091      2.00000
    158      -5.2880      2.00000
    159      -5.2323      2.00000
    160      -5.2172      2.00000
    161      -5.1931      2.00000
    162      -5.1480      2.00000
    163      -5.1100      2.00000
    164      -5.0837      2.00000
    165      -5.0483      2.00000
    166      -5.0366      2.00000
    167      -5.0187      2.00000
    168      -4.9964      2.00000
    169      -4.9538      2.00000
    170      -4.9464      2.00000
    171      -4.9260      2.00000
    172      -4.9074      2.00000
    173      -4.8954      2.00000
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    175      -4.8238      2.00000
    176      -4.7989      2.00000
    177      -4.7777      2.00000
    178      -4.7487      2.00000
    179      -4.7382      2.00000
    180      -4.7080      2.00000
    181      -4.6850      2.00000
    182      -4.6709      2.00000
    183      -4.6451      2.00000
    184      -4.6344      2.00000
    185      -4.6030      2.00000
    186      -4.5949      2.00000
    187      -4.5897      2.00000
    188      -4.5641      2.00000
    189      -4.5391      2.00000
    190      -4.5283      2.00000
    191      -4.4903      2.00000
    192      -4.4569      2.00000
    193      -4.4330      2.00000
    194      -4.4043      2.00000
    195      -4.3954      2.00000
    196      -4.3697      2.00000
    197      -4.3367      2.00000
    198      -4.3219      2.00000
    199      -4.2848      2.00000
    200      -4.2581      2.00000
    201      -4.2151      2.00000
    202      -4.1904      2.00000
    203      -4.1477      2.00000
    204      -4.1308      2.00000
    205      -4.1081      2.00000
    206      -4.0892      2.00000
    207      -4.0744      2.00000
    208      -4.0599      2.00000
    209      -4.0403      2.00000
    210      -4.0230      2.00000
    211      -4.0018      2.00000
    212      -3.9718      2.00000
    213      -3.9512      2.00000
    214      -3.9279      2.00000
    215      -3.9170      2.00000
    216      -3.9014      2.00000
    217      -3.8575      2.00000
    218      -3.8490      2.00000
    219      -3.8301      2.00000
    220      -3.7995      2.00000
    221      -3.7886      2.00000
    222      -3.7508      2.00000
    223      -3.7449      2.00000
    224      -3.7267      2.00000
    225      -3.6766      2.00000
    226      -3.6627      2.00000
    227      -3.6610      2.00000
    228      -3.6248      2.00000
    229      -3.6095      2.00000
    230      -3.5906      2.00000
    231      -3.5513      2.00000
    232      -3.5450      2.00000
    233      -3.5171      2.00000
    234      -3.5046      2.00000
    235      -3.4495      2.00000
    236      -3.4371      2.00000
    237      -3.4252      2.00000
    238      -3.4179      2.00000
    239      -3.3480      2.00000
    240      -3.3354      2.00000
    241      -3.3164      2.00000
    242      -3.2777      2.00000
    243      -3.2617      2.00000
    244      -3.2446      2.00000
    245      -3.2065      2.00000
    246      -3.2026      2.00000
    247      -3.1884      2.00000
    248      -3.1827      2.00000
    249      -3.1482      2.00000
    250      -3.1362      2.00000
    251      -3.1310      2.00000
    252      -3.1100      2.00000
    253      -3.0918      2.00000
    254      -3.0504      2.00000
    255      -3.0479      2.00000
    256      -3.0360      2.00000
    257      -3.0074      2.00001
    258      -2.9793      2.00002
    259      -2.9657      2.00003
    260      -2.9510      2.00004
    261      -2.9040      2.00018
    262      -2.8859      2.00029
    263      -2.8655      2.00050
    264      -2.8479      2.00078
    265      -2.8171      2.00164
    266      -2.8025      2.00229
    267      -2.7859      2.00329
    268      -2.7369      2.00874
    269      -2.7249      2.01085
    270      -2.6926      2.01855
    271      -2.6320      2.04153
    272      -2.6020      2.05528
    273      -2.5953      2.05822
    274      -2.5428      2.07078
    275      -2.5111      2.05854
    276      -2.4983      2.04626
    277      -2.4486      1.94204
    278      -2.4271      1.86247
    279      -2.4239      1.84880
    280      -2.4163      1.81375
    281       3.1902      0.00000
    282       3.3638      0.00000
    283       3.5869      0.00000
    284       3.6084      0.00000
    285       4.0996      0.00000
    286       4.2239      0.00000
    287       4.3719      0.00000
    288       4.6290      0.00000
    289       4.6696      0.00000
    290       4.7118      0.00000
    291       4.8743      0.00000
    292       4.8940      0.00000
    293       5.1164      0.00000
    294       5.1561      0.00000
    295       5.2836      0.00000
    296       5.3402      0.00000
    297       5.5124      0.00000
    298       5.5783      0.00000
    299       5.6416      0.00000
    300       5.6614      0.00000
    301       5.7298      0.00000
    302       5.7309      0.00000
    303       5.7863      0.00000
    304       5.8414      0.00000
    305       5.9031      0.00000
    306       5.9465      0.00000
    307       5.9915      0.00000
    308       6.0751      0.00000
    309       6.1579      0.00000
    310       6.1810      0.00000
    311       6.2573      0.00000
    312       6.2677      0.00000
    313       6.2981      0.00000
    314       6.4129      0.00000
    315       6.4480      0.00000
    316       6.4830      0.00000
    317       6.5023      0.00000
    318       6.5155      0.00000
    319       6.5518      0.00000
    320       6.5746      0.00000
    321       6.6280      0.00000
    322       6.6735      0.00000
    323       6.6841      0.00000
    324       6.7225      0.00000
    325       6.7739      0.00000
    326       6.7854      0.00000
    327       6.8486      0.00000
    328       6.8793      0.00000
    329       6.8993      0.00000
    330       6.9290      0.00000
    331       6.9530      0.00000
    332       6.9731      0.00000
    333       7.0092      0.00000
    334       7.0211      0.00000
    335       7.0548      0.00000
    336       7.0960      0.00000
    337       7.1065      0.00000
    338       7.1366      0.00000
    339       7.1646      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.1780      2.00000
      2     -21.6880      2.00000
      3     -21.5679      2.00000
      4     -21.5128      2.00000
      5     -21.4686      2.00000
      6     -21.4282      2.00000
      7     -21.4049      2.00000
      8     -21.3816      2.00000
      9     -21.3719      2.00000
     10     -21.3369      2.00000
     11     -21.2827      2.00000
     12     -21.2212      2.00000
     13     -21.1684      2.00000
     14     -21.0966      2.00000
     15     -21.0740      2.00000
     16     -21.0475      2.00000
     17     -20.9587      2.00000
     18     -20.9103      2.00000
     19     -20.8960      2.00000
     20     -20.7955      2.00000
     21     -20.7665      2.00000
     22     -20.7415      2.00000
     23     -20.6568      2.00000
     24     -20.5731      2.00000
     25     -20.5404      2.00000
     26     -20.5116      2.00000
     27     -20.4371      2.00000
     28     -20.4000      2.00000
     29     -20.3382      2.00000
     30     -20.3097      2.00000
     31     -20.2741      2.00000
     32     -20.2192      2.00000
     33     -20.2022      2.00000
     34     -20.1683      2.00000
     35     -20.0853      2.00000
     36     -20.0806      2.00000
     37     -20.0381      2.00000
     38     -20.0183      2.00000
     39     -20.0152      2.00000
     40     -19.9999      2.00000
     41     -19.9928      2.00000
     42     -19.9870      2.00000
     43     -19.9470      2.00000
     44     -19.9331      2.00000
     45     -19.8749      2.00000
     46     -19.8516      2.00000
     47     -19.8399      2.00000
     48     -19.8119      2.00000
     49     -19.7920      2.00000
     50     -19.7794      2.00000
     51     -19.7544      2.00000
     52     -19.7163      2.00000
     53     -19.7056      2.00000
     54     -19.7010      2.00000
     55     -19.6794      2.00000
     56     -19.6786      2.00000
     57     -19.6701      2.00000
     58     -19.6667      2.00000
     59     -19.6469      2.00000
     60     -19.6430      2.00000
     61     -19.6365      2.00000
     62     -19.6252      2.00000
     63     -19.6203      2.00000
     64     -19.6098      2.00000
     65     -19.6040      2.00000
     66     -19.5945      2.00000
     67     -19.5931      2.00000
     68     -19.5883      2.00000
     69     -19.5807      2.00000
     70     -19.4151      2.00000
     71     -11.1627      2.00000
     72     -11.0212      2.00000
     73     -10.9621      2.00000
     74     -10.9294      2.00000
     75     -10.8982      2.00000
     76     -10.7395      2.00000
     77     -10.6918      2.00000
     78     -10.6389      2.00000
     79     -10.5881      2.00000
     80     -10.5417      2.00000
     81     -10.3499      2.00000
     82     -10.2112      2.00000
     83     -10.1935      2.00000
     84     -10.1577      2.00000
     85      -9.8198      2.00000
     86      -9.7650      2.00000
     87      -9.7350      2.00000
     88      -9.5846      2.00000
     89      -9.3676      2.00000
     90      -9.2920      2.00000
     91      -9.2359      2.00000
     92      -9.1254      2.00000
     93      -9.0203      2.00000
     94      -8.9586      2.00000
     95      -8.9258      2.00000
     96      -8.8275      2.00000
     97      -8.7460      2.00000
     98      -8.6234      2.00000
     99      -8.6184      2.00000
    100      -8.5999      2.00000
    101      -8.5655      2.00000
    102      -8.4413      2.00000
    103      -8.4283      2.00000
    104      -8.4124      2.00000
    105      -8.3817      2.00000
    106      -8.3210      2.00000
    107      -8.2901      2.00000
    108      -8.2744      2.00000
    109      -8.2365      2.00000
    110      -8.0648      2.00000
    111      -8.0104      2.00000
    112      -7.9674      2.00000
    113      -7.8992      2.00000
    114      -7.8934      2.00000
    115      -7.7670      2.00000
    116      -7.7529      2.00000
    117      -7.7435      2.00000
    118      -7.7289      2.00000
    119      -7.7147      2.00000
    120      -7.6829      2.00000
    121      -7.6592      2.00000
    122      -7.6360      2.00000
    123      -7.6137      2.00000
    124      -7.5884      2.00000
    125      -7.5463      2.00000
    126      -7.5217      2.00000
    127      -7.5068      2.00000
    128      -7.4966      2.00000
    129      -7.4794      2.00000
    130      -7.4629      2.00000
    131      -7.4406      2.00000
    132      -7.4046      2.00000
    133      -7.3758      2.00000
    134      -7.3548      2.00000
    135      -7.3167      2.00000
    136      -7.2958      2.00000
    137      -7.2730      2.00000
    138      -7.2106      2.00000
    139      -6.9105      2.00000
    140      -6.8727      2.00000
    141      -6.7333      2.00000
    142      -6.4056      2.00000
    143      -5.9836      2.00000
    144      -5.8453      2.00000
    145      -5.6813      2.00000
    146      -5.6369      2.00000
    147      -5.5576      2.00000
    148      -5.5458      2.00000
    149      -5.5369      2.00000
    150      -5.4553      2.00000
    151      -5.4380      2.00000
    152      -5.3767      2.00000
    153      -5.3713      2.00000
    154      -5.3295      2.00000
    155      -5.3118      2.00000
    156      -5.2827      2.00000
    157      -5.2678      2.00000
    158      -5.2402      2.00000
    159      -5.2106      2.00000
    160      -5.1927      2.00000
    161      -5.1672      2.00000
    162      -5.1338      2.00000
    163      -5.1170      2.00000
    164      -5.0897      2.00000
    165      -5.0845      2.00000
    166      -5.0536      2.00000
    167      -5.0490      2.00000
    168      -5.0019      2.00000
    169      -4.9961      2.00000
    170      -4.9625      2.00000
    171      -4.9581      2.00000
    172      -4.9244      2.00000
    173      -4.8816      2.00000
    174      -4.8584      2.00000
    175      -4.8290      2.00000
    176      -4.8160      2.00000
    177      -4.7614      2.00000
    178      -4.7541      2.00000
    179      -4.7438      2.00000
    180      -4.7143      2.00000
    181      -4.6852      2.00000
    182      -4.6691      2.00000
    183      -4.6640      2.00000
    184      -4.6467      2.00000
    185      -4.6341      2.00000
    186      -4.6116      2.00000
    187      -4.5901      2.00000
    188      -4.5719      2.00000
    189      -4.5388      2.00000
    190      -4.5039      2.00000
    191      -4.4891      2.00000
    192      -4.4644      2.00000
    193      -4.4248      2.00000
    194      -4.4045      2.00000
    195      -4.3811      2.00000
    196      -4.3253      2.00000
    197      -4.3002      2.00000
    198      -4.2785      2.00000
    199      -4.2549      2.00000
    200      -4.1969      2.00000
    201      -4.1891      2.00000
    202      -4.1584      2.00000
    203      -4.1367      2.00000
    204      -4.1309      2.00000
    205      -4.1100      2.00000
    206      -4.0939      2.00000
    207      -4.0780      2.00000
    208      -4.0489      2.00000
    209      -4.0430      2.00000
    210      -4.0069      2.00000
    211      -3.9976      2.00000
    212      -3.9754      2.00000
    213      -3.9312      2.00000
    214      -3.9126      2.00000
    215      -3.8948      2.00000
    216      -3.8773      2.00000
    217      -3.8632      2.00000
    218      -3.8526      2.00000
    219      -3.8155      2.00000
    220      -3.8056      2.00000
    221      -3.7741      2.00000
    222      -3.7594      2.00000
    223      -3.7457      2.00000
    224      -3.7328      2.00000
    225      -3.7272      2.00000
    226      -3.6880      2.00000
    227      -3.6701      2.00000
    228      -3.6639      2.00000
    229      -3.6600      2.00000
    230      -3.6462      2.00000
    231      -3.6251      2.00000
    232      -3.5712      2.00000
    233      -3.5688      2.00000
    234      -3.5143      2.00000
    235      -3.4787      2.00000
    236      -3.4627      2.00000
    237      -3.4360      2.00000
    238      -3.4200      2.00000
    239      -3.3873      2.00000
    240      -3.3525      2.00000
    241      -3.3204      2.00000
    242      -3.3003      2.00000
    243      -3.2719      2.00000
    244      -3.2711      2.00000
    245      -3.2537      2.00000
    246      -3.1857      2.00000
    247      -3.1631      2.00000
    248      -3.1586      2.00000
    249      -3.1407      2.00000
    250      -3.1223      2.00000
    251      -3.0772      2.00000
    252      -3.0610      2.00000
    253      -3.0413      2.00000
    254      -3.0237      2.00000
    255      -2.9926      2.00001
    256      -2.9760      2.00002
    257      -2.9704      2.00002
    258      -2.9562      2.00004
    259      -2.9358      2.00007
    260      -2.9335      2.00008
    261      -2.8984      2.00021
    262      -2.8880      2.00027
    263      -2.8724      2.00042
    264      -2.8545      2.00066
    265      -2.8286      2.00125
    266      -2.8195      2.00155
    267      -2.7894      2.00305
    268      -2.7408      2.00812
    269      -2.7166      2.01252
    270      -2.6956      2.01769
    271      -2.6391      2.03832
    272      -2.5725      2.06670
    273      -2.5655      2.06857
    274      -2.5397      2.07050
    275      -2.5280      2.06779
    276      -2.5196      2.06409
    277      -2.4922      2.03857
    278      -2.4836      2.02567
    279      -2.4669      1.99224
    280      -2.4422      1.92056
    281       3.3948      0.00000
    282       3.5944      0.00000
    283       3.9076      0.00000
    284       3.9831      0.00000
    285       4.0127      0.00000
    286       4.0475      0.00000
    287       4.1685      0.00000
    288       4.2523      0.00000
    289       4.5246      0.00000
    290       4.5900      0.00000
    291       4.7216      0.00000
    292       4.7523      0.00000
    293       4.8875      0.00000
    294       5.0449      0.00000
    295       5.2169      0.00000
    296       5.2867      0.00000
    297       5.2940      0.00000
    298       5.4133      0.00000
    299       5.4429      0.00000
    300       5.5623      0.00000
    301       5.6364      0.00000
    302       5.7112      0.00000
    303       5.8777      0.00000
    304       6.0076      0.00000
    305       6.0616      0.00000
    306       6.1463      0.00000
    307       6.1705      0.00000
    308       6.2282      0.00000
    309       6.2891      0.00000
    310       6.3074      0.00000
    311       6.3718      0.00000
    312       6.4156      0.00000
    313       6.4382      0.00000
    314       6.4696      0.00000
    315       6.5051      0.00000
    316       6.5607      0.00000
    317       6.5873      0.00000
    318       6.6322      0.00000
    319       6.6567      0.00000
    320       6.6680      0.00000
    321       6.7032      0.00000
    322       6.7624      0.00000
    323       6.7728      0.00000
    324       6.8159      0.00000
    325       6.8398      0.00000
    326       6.8712      0.00000
    327       6.8835      0.00000
    328       6.9039      0.00000
    329       6.9282      0.00000
    330       6.9467      0.00000
    331       6.9874      0.00000
    332       7.0019      0.00000
    333       7.0126      0.00000
    334       7.0230      0.00000
    335       7.0398      0.00000
    336       7.0724      0.00000
    337       7.1094      0.00000
    338       7.1197      0.00000
    339       7.1400      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
 19.184  26.771  -0.002  -0.000  -0.001  -0.003  -0.000  -0.002
 26.771  37.362  -0.002  -0.000  -0.001  -0.004  -0.000  -0.002
 -0.002  -0.002   4.279  -0.000   0.000   7.981  -0.000   0.000
 -0.000  -0.000  -0.000   4.279  -0.000  -0.000   7.980  -0.000
 -0.001  -0.001   0.000  -0.000   4.279   0.000  -0.000   7.981
 -0.003  -0.004   7.981  -0.000   0.000  14.894  -0.001   0.000
 -0.000  -0.000  -0.000   7.980  -0.000  -0.001  14.893  -0.001
 -0.002  -0.002   0.000  -0.000   7.981   0.000  -0.001  14.893
 total augmentation occupancy for first ion, spin component:           1
 13.351  -7.074   0.204   0.026   0.072  -0.083  -0.012  -0.031
 -7.074   3.879  -0.122  -0.018  -0.041   0.048   0.007   0.018
  0.204  -0.122   5.978   0.056  -0.115  -1.968  -0.014   0.044
  0.026  -0.018   0.056   6.435   0.021  -0.014  -2.145  -0.009
  0.072  -0.041  -0.115   0.021   5.967   0.044  -0.009  -1.960
 -0.083   0.048  -1.968  -0.014   0.044   0.668   0.005  -0.017
 -0.012   0.007  -0.014  -2.145  -0.009   0.005   0.735   0.003
 -0.031   0.018   0.044  -0.009  -1.960  -0.017   0.003   0.664


------------------------ 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   57548.25424 57702.51303-69096.38887    20.46053   281.67749  -214.70633
  Hartree 67683.14753 67422.76493-56941.17204    32.23817   281.96505   -99.67271
  E(xc)   -2611.18127 -2609.08112 -2610.88152     0.87850    -0.08406    -0.49549
  Local  ************************118143.97153   -27.93167  -566.63291   273.99120
  n-local  -802.28400  -793.94189  -778.03759    -8.91763    -1.60289    -2.18208
  augment   337.19347   330.53901   328.83306    -0.44596     0.37214     2.71800
  Kinetic 10563.95880 10457.42446 10428.07166    -9.12174     4.59395    41.00554
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -15.8363321    -24.9510176    -42.0065725      7.1602094      0.2887678      0.6581420
  in kB      -11.4059857    -17.9707618    -30.2548825      5.1570809      0.2079826      0.4740213
  external PRESSURE =     -19.8772100 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
 -----------------------------------------------------------------------------------------------
   0.417E+01 0.104E+02 0.736E+02   -.377E+01 -.971E+01 -.736E+02   -.429E+00 -.680E+00 -.197E-02   0.230E-03 -.531E-04 -.214E-02
   0.226E+01 0.763E+01 0.232E+03   -.240E+01 -.741E+01 -.231E+03   0.739E-01 -.279E+00 -.386E+00   0.407E-03 0.112E-03 -.181E-02
   0.384E+02 0.537E+02 -.456E+03   -.383E+02 -.549E+02 0.456E+03   -.916E-01 0.121E+01 -.190E+00   0.533E-04 -.499E-04 -.293E-03
   0.211E+01 -.923E+01 0.508E+03   -.246E+01 0.119E+02 -.510E+03   0.329E+00 -.270E+01 0.137E+01   -.413E-04 0.192E-03 0.470E-03
   0.149E+02 -.212E+01 -.753E+02   -.125E+02 0.279E+01 0.757E+02   -.254E+01 -.381E+00 -.955E+00   -.418E-03 -.459E-03 -.238E-02
   0.817E+01 0.257E+00 0.376E+03   -.796E+01 -.945E-01 -.376E+03   -.197E+00 -.155E+00 0.182E+00   0.353E-03 -.114E-03 -.102E-02
   -.118E+02 0.313E+01 -.220E+03   0.600E+01 -.794E+00 0.222E+03   0.580E+01 -.240E+01 -.118E+01   0.639E-03 -.779E-03 -.232E-02
   -.758E-01 0.652E+00 0.752E+02   0.745E-01 -.696E+00 -.751E+02   -.384E-01 -.910E-01 0.868E-01   0.286E-03 0.184E-03 -.256E-02
   -.316E+00 0.583E+01 0.228E+03   0.293E+00 -.544E+01 -.228E+03   0.409E-01 -.364E+00 -.293E+00   0.350E-03 -.754E-04 -.172E-02
   0.172E+02 -.515E+02 -.454E+03   -.179E+02 0.524E+02 0.455E+03   0.819E+00 -.965E+00 -.620E+00   0.249E-03 -.233E-03 -.176E-02
   0.294E+01 -.144E+02 0.510E+03   -.317E+01 0.170E+02 -.511E+03   0.243E+00 -.260E+01 0.153E+01   0.435E-03 -.969E-04 0.663E-03
   0.115E+02 0.300E+01 -.100E+03   -.108E+02 -.323E+01 0.994E+02   -.462E+00 0.151E+00 0.513E+00   -.152E-03 0.253E-03 -.209E-02
   0.664E+01 -.218E+01 0.374E+03   -.655E+01 0.217E+01 -.374E+03   -.969E-01 -.263E-01 0.259E+00   0.503E-03 0.374E-04 -.881E-03
   0.255E+01 0.121E+02 -.273E+03   -.136E+01 -.122E+02 0.273E+03   -.121E+01 0.254E+00 -.694E+00   0.362E-03 0.958E-03 -.230E-02
   -.335E+01 -.202E+01 0.810E+02   0.347E+01 0.151E+01 -.815E+02   -.616E-01 0.427E+00 0.234E+00   -.180E-03 -.569E-04 -.203E-02
   -.640E+01 0.631E+01 0.228E+03   0.641E+01 -.598E+01 -.228E+03   0.636E-01 -.324E+00 0.168E+00   -.468E-03 0.199E-03 -.159E-02
   -.457E+02 0.914E+02 -.482E+03   0.426E+02 -.876E+02 0.480E+03   0.297E+01 -.381E+01 0.216E+01   -.627E-04 -.114E-04 -.590E-03
   -.572E+01 -.442E+01 0.511E+03   0.527E+01 0.724E+01 -.513E+03   0.455E+00 -.280E+01 0.152E+01   -.504E-03 0.327E-03 0.658E-03
   0.244E+01 -.162E+02 -.664E+02   -.290E+01 0.175E+02 0.660E+02   0.294E+00 -.348E+00 0.124E+00   0.298E-03 -.172E-03 -.240E-02
   -.123E+01 0.604E+00 0.381E+03   0.128E+01 -.665E+00 -.381E+03   -.210E-01 0.684E-01 -.457E+00   -.125E-03 0.435E-04 -.107E-02
   -.679E+01 -.216E+02 -.223E+03   0.961E+01 0.217E+02 0.221E+03   -.286E+01 -.854E-02 0.136E+01   -.410E-03 -.435E-03 -.149E-02
   -.289E+01 -.812E+01 0.749E+02   0.273E+01 0.718E+01 -.746E+02   0.105E+00 0.885E+00 -.225E+00   -.201E-03 0.559E-04 -.211E-02
   -.916E-03 0.458E+01 0.233E+03   0.287E+00 -.437E+01 -.233E+03   -.287E+00 -.180E+00 0.178E+00   -.206E-03 -.285E-03 -.145E-02
   -.138E+02 -.829E+02 -.458E+03   0.113E+02 0.843E+02 0.463E+03   0.243E+01 -.138E+01 -.519E+01   0.139E-03 0.420E-03 -.275E-03
   -.648E+01 -.667E+01 0.512E+03   0.589E+01 0.946E+01 -.514E+03   0.585E+00 -.278E+01 0.153E+01   -.629E-03 0.598E-03 0.433E-03
   -.396E+01 0.269E+01 -.104E+03   0.290E+01 -.418E+01 0.102E+03   0.144E+01 0.835E+00 0.248E+01   0.221E-03 0.219E-03 -.220E-02
   -.262E+01 -.645E+01 0.386E+03   0.242E+01 0.605E+01 -.385E+03   0.207E+00 0.391E+00 -.209E+00   -.419E-03 0.214E-03 -.849E-03
   -.237E+02 0.229E+02 -.281E+03   0.207E+02 -.225E+02 0.280E+03   0.297E+01 -.284E+00 0.105E+01   -.427E-03 0.443E-03 -.150E-02
   -.353E+02 0.243E+02 -.540E+03   0.395E+02 -.241E+02 0.537E+03   -.421E+01 -.184E+00 0.300E+01   -.444E-03 -.974E-03 0.145E-03
   0.559E+01 0.649E+02 -.567E+03   -.774E+01 -.637E+02 0.564E+03   0.215E+01 -.112E+01 0.316E+01   0.480E-03 -.623E-03 0.147E-03
   0.335E+02 -.198E+02 -.560E+03   -.301E+02 0.197E+02 0.563E+03   -.371E+01 0.429E+00 -.264E+01   0.602E-03 -.102E-02 0.117E-02
   0.760E+02 -.478E+02 0.903E+03   -.958E+02 0.408E+02 -.928E+03   0.198E+02 0.690E+01 0.254E+02   0.441E-03 0.231E-03 0.154E-02
   0.510E+02 -.268E+02 -.114E+03   -.614E+02 0.389E+02 0.127E+03   0.102E+02 -.121E+02 -.129E+02   -.166E-03 -.126E-04 -.306E-02
   0.108E+03 0.532E+01 0.458E+03   -.132E+03 -.705E+01 -.458E+03   0.240E+02 0.177E+01 -.459E+00   0.705E-03 0.161E-03 -.237E-02
   0.725E+02 0.957E+02 -.345E+03   -.786E+02 -.106E+03 0.326E+03   0.617E+01 0.105E+02 0.189E+02   0.358E-03 -.950E-03 -.223E-02
   -.384E+02 0.794E+02 0.863E+03   0.318E+02 -.108E+03 -.849E+03   0.656E+01 0.291E+02 -.147E+02   0.202E-03 0.455E-03 0.225E-02
   -.637E+02 -.290E+02 0.694E+02   0.821E+02 0.385E+02 -.784E+02   -.184E+02 -.953E+01 0.897E+01   0.284E-03 -.426E-03 -.365E-02
   -.857E+02 0.663E+01 0.448E+03   0.107E+03 -.921E+01 -.448E+03   -.212E+02 0.247E+01 -.265E+00   0.326E-03 -.362E-03 -.223E-02
   0.564E+01 -.247E+02 -.643E+03   0.438E+01 0.114E+02 0.661E+03   -.101E+02 0.133E+02 -.189E+02   0.709E-03 -.184E-02 -.205E-02
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 -----------------------------------------------------------------------------------------------
   -.928E+02 -.847E+02 0.476E+02   0.355E-12 0.213E-12 0.284E-12   0.927E+02 0.847E+02 -.474E+02   0.130E-02 -.809E-02 -.113E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.18677      1.28161      9.04997        -0.032844      0.039401      0.019222
      3.58065      1.22216      7.20237        -0.061563     -0.053397      0.026679
      2.96550      0.87556     14.27870         0.015974     -0.026981      0.023337
      0.91763      3.88766      3.51309        -0.025885     -0.007653      0.092432
      0.84938      3.73618     10.84339        -0.142568      0.289970     -0.580693
      3.36384      3.62790      5.36278         0.017789      0.007399      0.072143
      3.32259      3.42679     12.59193        -0.024530     -0.062242     -0.018667
      1.19462      6.16473      8.95528        -0.039294     -0.134383      0.104329
      3.63807      6.09720      7.19090         0.019060      0.016596      0.107794
      3.09121      5.83505     14.38899         0.099647     -0.027507      0.334328
      1.04515      8.74535      3.44062         0.020181     -0.006622      0.099138
      0.79931      8.55019     10.86674         0.224053     -0.074210     -0.086340
      3.44327      8.50887      5.35962        -0.006867     -0.041231      0.102973
      3.30672      8.19888     12.62097        -0.023845      0.127347     -0.083536
      6.02722      1.70194      9.06670         0.056638     -0.090839     -0.225587
      8.41137      0.97806      7.22696         0.071793      0.002874      0.007030
      7.91279      1.19436     14.45101        -0.043055     -0.023579      0.026704
      5.75312      3.60997      3.48643         0.013054      0.016297      0.091773
      5.78579      4.15253     10.80634        -0.174816      0.867975     -0.303061
      8.19149      3.40094      5.38287         0.024919      0.007219      0.092924
      8.10386      3.44806     12.56242        -0.041463      0.016119     -0.032553
      6.09912      6.62892      9.02959        -0.058341     -0.057253      0.113629
      8.47371      5.90592      7.15372        -0.001103      0.033743      0.083079
      7.93464      6.40763     15.30349        -0.061784      0.039719      0.045726
      5.82431      8.48726      3.46446        -0.001492      0.014711      0.091912
      5.68854      9.02657     10.85883         0.384620     -0.655530      0.566311
      8.28989      8.29991      5.31138         0.007101     -0.007212      0.134045
      8.13158      8.34335     12.77591        -0.026244      0.088439     -0.045016
      9.39555      3.79019     15.24100         0.006845     -0.043184     -0.026957
      5.29852      2.12748     15.30733         0.001843      0.015563      0.007265
      6.09425      4.70933     16.90826        -0.278002      0.310199      0.327751
      0.63546      0.18203      2.42785        -0.013106     -0.007195     -0.032805
      0.73207      0.31376     10.27931        -0.121926      0.006670     -0.078080
      2.87554      2.37976      6.29488        -0.005633      0.043200     -0.022653
      2.99466      1.84759     12.96135        -0.013396      0.042126     -0.071774
      1.44258      2.65182      2.52740         0.007086      0.005530     -0.043495
      1.45982      2.72874      9.72879        -0.026716     -0.076898     -0.030166
      4.01271      4.80434      6.28263         0.008118     -0.109373     -0.059693
      3.44959      4.31301     13.95941        -0.041728      0.054095     -0.051883
      4.47080      3.04400      4.31939         0.058787     -0.023132     -0.053419
      4.30768      3.68722     11.26732        -0.519430     -0.641256      1.395537
      2.10813      4.27747      4.56105        -0.070925      0.018786     -0.057429
      1.86559      3.95630     12.05815         0.007277      0.010505      0.008944
      2.54297      0.71836      8.35384         0.042756     -0.001079     -0.026524
      1.47188      0.73526     14.91815        -0.040947      0.022931      0.044733
      0.07447      1.44374      7.88135        -0.021426      0.025974     -0.039397
      8.72646      2.25985     15.40993         0.033947      0.046119      0.024603
      0.43282      5.10407      2.57692         0.003293     -0.001427     -0.021087
      0.62879      5.16990     10.11027        -0.211605      0.093072     -0.301265
      2.94232      7.26556      6.29074        -0.022428      0.083988     -0.068498
      3.64747      6.71157     13.12818        -0.031916     -0.046676     -0.089041
      1.55355      7.46494      2.50534         0.000855     -0.013362     -0.035215
      1.34154      7.61766      9.66182        -0.034038      0.081390      0.045909
      4.04763      9.70253      6.29233         0.017858     -0.063460     -0.045007
      3.62396      9.19589     13.86771         0.003739     -0.002950     -0.012146
      4.58206      7.92083      4.35471         0.064863      0.006993     -0.045392
      4.22387      8.51366     11.33720         0.404041      0.264348     -0.495089
      2.21342      9.14452      4.50882        -0.070451      0.020264     -0.057909
      1.75880      8.45572     12.17816         0.042706      0.005178      0.053604
      2.63791      5.65983      8.40368         0.024683      0.019515     -0.053492
      0.21787      6.29261      7.66720         0.002745      0.042694     -0.052336
      9.07934      5.31130     15.86590         0.081423      0.004742      0.040144
      5.37499      9.65934      2.45523         0.032005     -0.019931     -0.030068
      5.54627      0.81586     10.35004         0.083721     -0.051223      0.244507
      7.90330      1.93310      6.01566        -0.023866      0.065390     -0.032016
      7.61008      1.95262     13.02409        -0.012668      0.017505     -0.006405
      6.27660      2.34148      2.54339        -0.003217     -0.009088     -0.036699
      6.35765      3.19769      9.61702         0.055990     -0.043770      0.197071
      8.50401      4.36893      6.64983        -0.004340     -0.109789     -0.088669
      8.90916      4.19409     13.73583         0.013674      0.007632      0.015357
      9.43985      3.24281      4.36181         0.097125     -0.017969     -0.077804
      9.16057      3.21527     11.41894         1.151400     -0.282799     -1.779931
      6.91752      3.98328      4.56456        -0.073738      0.020923     -0.055447
      6.81731      4.26188     12.06028         0.018411     -0.010392      0.004180
      7.33201      0.98390      8.43668        -0.103149      0.031928      0.065020
      6.50454      0.96269     15.27691         0.011227      0.018087      0.009650
      4.89063      1.84584      7.92346         0.038861      0.016911      0.051609
      3.84627      1.43818     15.54291        -0.032498      0.010714      0.012540
      5.33828      4.79881      2.48351         0.016125      0.009648     -0.049830
      5.66636      5.67604     10.26968        -0.179384      0.022289     -0.309208
      7.98832      6.81285      5.89714        -0.019901      0.073827     -0.067497
      8.02058      7.00672     13.75145        -0.028860     -0.024920      0.037817
      6.31671      7.20436      2.52549         0.007955     -0.000142     -0.031457
      6.25662      8.12866      9.63391        -0.011216      0.114119     -0.053977
      8.60621      9.23844      6.60336         0.004664     -0.078119     -0.064970
      8.62002      9.53813     13.90717        -0.039476     -0.007283      0.023382
      9.53717      8.16664      4.29089         0.095669     -0.003730     -0.075744
      9.06503      8.10797     11.39279        -0.875412      0.192804      1.893076
      7.01990      8.89665      4.49628        -0.083454      0.053187     -0.078820
      6.69602      8.85590     12.17242        -0.001351     -0.007578     -0.004411
      7.50172      6.09504      8.43550        -0.001404     -0.016747     -0.025512
      6.54065      5.58673     15.57919         0.114863     -0.016935     -0.049729
      5.00684      6.67406      7.83667        -0.031148      0.014943     -0.080740
      3.89385      6.02741     15.80029        -0.143031     -0.102480     -0.438875
      5.45874      3.29176     16.41075         0.061618     -0.138482     -0.017857
      5.30253      2.70659     13.76343         0.005212      0.018378      0.009210
      8.10843      7.62749     16.38837         0.033979      0.044630     -0.013414
      1.17878      3.55926     15.73947        -0.024900     -0.004737     -0.015310
      1.54438      6.34067     14.56564        -0.034653     -0.002154     -0.040067
      7.38877      4.22790     17.82194         0.121904      0.025146     -0.015368
      5.10896      5.57061     17.94085         0.404999     -0.320855      0.305072
      0.94317      1.12583      2.52410        -0.000797     -0.005025      0.006088
      1.88421      2.93589      1.71068         0.007019     -0.012053      0.020244
      0.87289      5.99837      2.57787        -0.000373     -0.007707      0.011537
      1.98471      7.71363      1.67129         0.001262     -0.009535      0.034922
      5.71013      0.85173      2.54231         0.001279     -0.014154     -0.011663
      6.65283      2.60701      1.68821         0.002010     -0.006364      0.025857
      5.71277      5.72099      2.54868         0.005652     -0.006309      0.008877
      6.70632      7.45709      1.67235         0.007896     -0.011845      0.031401
      5.97961      2.26906     13.19941        -0.015992      0.008934      0.011474
      0.79341      0.17948     14.48718        -0.026646     -0.018765     -0.018731
      7.50611      8.38532     16.29557         0.021622      0.006603      0.030419
      1.42205      2.60804     15.75894        -0.011353      0.054307     -0.003485
      1.03370      6.02182     15.33685        -0.001297      0.015331     -0.020258
      8.08091      4.89822     17.95763         0.003185     -0.067240      0.001279
      5.37348      5.43387     18.87652        -0.081141      0.037992     -0.451343
      3.62315      6.66021     16.47752        -0.032391      0.053829      0.056925
 -----------------------------------------------------------------------------------
    total drift:                               -0.018729     -0.042364      0.018281


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -846.5733516617 eV

  energy  without entropy=     -846.7197899350  energy(sigma->0) =     -846.62216442
 


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




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



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   0.516   2.115
    2        0.619   0.978   0.513   2.110
    3        0.631   0.988   0.505   2.123
    4        0.627   0.982   0.504   2.113
    5        0.623   0.994   0.529   2.146
    6        0.619   0.975   0.509   2.103
    7        0.607   0.928   0.472   2.007
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.631   0.989   0.503   2.122
   11        0.627   0.983   0.505   2.115
   12        0.620   0.984   0.518   2.122
   13        0.619   0.974   0.508   2.102
   14        0.628   1.001   0.530   2.159
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.620   0.950   0.474   2.044
   18        0.629   0.982   0.501   2.112
   19        0.623   0.988   0.520   2.131
   20        0.617   0.981   0.520   2.118
   21        0.637   1.034   0.559   2.230
   22        0.619   0.988   0.526   2.133
   23        0.621   0.988   0.524   2.133
   24        0.618   0.934   0.458   2.009
   25        0.629   0.983   0.501   2.112
   26        0.615   0.965   0.501   2.081
   27        0.617   0.981   0.519   2.116
   28        0.598   0.888   0.429   1.916
   29        0.622   0.949   0.467   2.038
   30        0.625   0.973   0.492   2.090
   31        0.621   0.947   0.466   2.034
   32        1.239   2.973   0.009   4.220
   33        1.232   2.999   0.005   4.236
   34        1.234   2.988   0.006   4.228
   35        1.236   2.976   0.006   4.218
   36        1.238   2.972   0.010   4.220
   37        1.234   3.000   0.006   4.239
   38        1.232   2.996   0.005   4.234
   39        1.238   2.994   0.006   4.238
   40        1.235   2.990   0.006   4.230
   41        1.235   2.976   0.005   4.216
   42        1.234   2.991   0.005   4.230
   43        1.237   3.003   0.006   4.246
   44        1.235   2.992   0.006   4.232
   45        1.239   2.972   0.010   4.221
   46        1.230   3.006   0.005   4.241
   47        1.237   2.960   0.006   4.202
   48        1.239   2.972   0.009   4.220
   49        1.232   2.999   0.005   4.236
   50        1.234   2.989   0.006   4.229
   51        1.240   2.992   0.007   4.238
   52        1.238   2.972   0.010   4.219
   53        1.233   3.002   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   2.990   0.006   4.231
   57        1.232   3.007   0.005   4.244
   58        1.234   2.992   0.005   4.231
   59        1.234   2.996   0.005   4.235
   60        1.235   2.990   0.006   4.231
   61        1.233   3.001   0.005   4.240
   62        1.242   2.952   0.006   4.200
   63        1.239   2.972   0.009   4.220
   64        1.235   2.992   0.006   4.233
   65        1.233   2.998   0.006   4.237
   66        1.243   2.989   0.007   4.238
   67        1.238   2.973   0.010   4.221
   68        1.236   2.989   0.006   4.231
   69        1.233   3.002   0.005   4.240
   70        1.242   2.998   0.007   4.247
   71        1.230   3.005   0.005   4.240
   72        1.233   3.022   0.006   4.260
   73        1.233   2.995   0.005   4.233
   74        1.238   2.999   0.006   4.243
   75        1.231   3.006   0.005   4.242
   76        1.241   2.951   0.007   4.199
   77        1.231   3.006   0.005   4.241
   78        1.243   2.974   0.007   4.224
   79        1.238   2.974   0.009   4.221
   80        1.234   3.002   0.005   4.241
   81        1.235   2.995   0.006   4.235
   82        1.228   2.964   0.004   4.197
   83        1.238   2.972   0.010   4.220
   84        1.233   2.999   0.006   4.238
   85        1.232   3.000   0.005   4.237
   86        1.234   2.948   0.005   4.186
   87        1.229   3.008   0.004   4.242
   88        1.238   2.958   0.006   4.201
   89        1.233   2.993   0.005   4.232
   90        1.229   2.980   0.004   4.213
   91        1.231   3.009   0.005   4.245
   92        1.240   2.966   0.006   4.213
   93        1.230   3.008   0.005   4.243
   94        1.241   2.972   0.010   4.224
   95        1.229   3.001   0.005   4.235
   96        1.247   2.977   0.011   4.235
   97        1.244   2.954   0.011   4.208
   98        1.247   2.954   0.011   4.212
   99        1.245   2.959   0.010   4.213
  100        1.245   2.951   0.011   4.207
  101        1.249   2.934   0.011   4.193
  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        0.147   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        0.147   0.006   0.000   0.153
  114        0.149   0.006   0.000   0.155
  115        0.153   0.006   0.000   0.159
  116        0.152   0.005   0.000   0.158
  117        0.153   0.006   0.000   0.160
--------------------------------------------------
tot         108.14  239.28   16.10  363.53
 

 total amount of memory used by VASP MPI-rank0   426152. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12086. 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):     1094.641
                            User time (sec):      892.711
                          System time (sec):      201.930
                         Elapsed time (sec):     1095.241
  
                   Maximum memory used (kb):      950688.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       322914
                          Major page faults:            0
                 Voluntary context switches:        25422