iterations/neb0_image07_iter64_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  18:54:07
 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  0.124  0.130  0.386-  46 1.62  37 1.62  44 1.63  33 1.63
   2  0.369  0.124  0.307-  77 1.62  54 1.63  44 1.63  34 1.63
   3  0.302  0.089  0.609-  55 1.62  45 1.63  35 1.64  78 1.64
   4  0.096  0.398  0.150-  48 1.61  71 1.62  42 1.63  36 1.67
   5  0.089  0.382  0.463-  43 1.59  37 1.62  49 1.63  72 1.63
   6  0.347  0.371  0.229-  42 1.63  38 1.63  40 1.63  34 1.63
   7  0.341  0.348  0.537-  39 1.63  43 1.64  35 1.65  41 1.67
   8  0.124  0.632  0.382-  61 1.62  53 1.62  60 1.63  49 1.63
   9  0.375  0.625  0.307-  93 1.62  38 1.62  50 1.63  60 1.63
  10  0.317  0.595  0.614-  39 1.61  51 1.63  99 1.63  94 1.65
  11  0.109  0.896  0.147-  32 1.61  87 1.62  58 1.63  52 1.67
  12  0.084  0.876  0.464-  53 1.62  33 1.62  59 1.63  88 1.63
  13  0.355  0.872  0.229-  58 1.62  56 1.63  54 1.63  50 1.63
  14  0.341  0.842  0.539-  57 1.61  51 1.61  55 1.63  59 1.63
  15  0.620  0.174  0.387-  75 1.62  77 1.62  68 1.63  64 1.63
  16  0.865  0.099  0.308-  46 1.62  75 1.62  85 1.62  65 1.62
  17  0.809  0.125  0.618-  66 1.64  76 1.65  47 1.65  86 1.66
  18  0.592  0.369  0.149-  79 1.61  73 1.63  40 1.63  67 1.67
  19  0.596  0.425  0.461-  41 1.62  80 1.62  68 1.63  74 1.63
  20  0.842  0.348  0.230-  71 1.62  73 1.62  65 1.62  69 1.62
  21  0.834  0.354  0.536-  72 1.58  74 1.60  70 1.61  66 1.64
  22  0.628  0.679  0.385-  91 1.61  93 1.62  80 1.62  84 1.62
  23  0.871  0.605  0.305-  69 1.62  91 1.62  61 1.62  81 1.62
  24  0.813  0.660  0.654-  92 1.63  97 1.65  82 1.67  62 1.68
  25  0.600  0.870  0.148-  63 1.61  56 1.63  89 1.63  83 1.66
  26  0.586  0.925  0.463-  84 1.62  64 1.62  57 1.62  90 1.66
  27  0.853  0.851  0.227-  87 1.62  89 1.62  81 1.63  85 1.63
  28  0.835  0.856  0.546-  90 1.64  82 1.66  88 1.70  86 1.72
  29  0.963  0.389  0.651-  98 1.63  70 1.63  62 1.67  47 1.67
  30  0.539  0.226  0.653-  95 1.61  78 1.63  96 1.65  76 1.68
  31  0.594  0.505  0.719-  95 1.64  92 1.66 101 1.68 100 1.68
  32  0.067  0.018  0.103- 102 1.00  11 1.61
  33  0.077  0.031  0.439-  12 1.62   1 1.63
  34  0.297  0.243  0.269-   2 1.63   6 1.63
  35  0.303  0.187  0.552-   3 1.64   7 1.65
  36  0.150  0.271  0.108- 103 0.97   4 1.67
  37  0.152  0.279  0.415-   1 1.62   5 1.62
  38  0.414  0.492  0.268-   9 1.62   6 1.63
  39  0.352  0.440  0.595-  10 1.61   7 1.63
  40  0.461  0.311  0.184-   6 1.63  18 1.63
  41  0.444  0.377  0.481-  19 1.62   7 1.67
  42  0.218  0.438  0.195-   6 1.63   4 1.63
  43  0.194  0.406  0.514-   5 1.59   7 1.64
  44  0.263  0.073  0.356-   1 1.63   2 1.63
  45  0.150  0.073  0.637- 111 0.98   3 1.63
  46  0.009  0.147  0.336-  16 1.62   1 1.62
  47  0.897  0.232  0.658-  17 1.65  29 1.67
  48  0.046  0.523  0.110- 104 1.00   4 1.61
  49  0.066  0.530  0.431-   5 1.63   8 1.63
  50  0.304  0.745  0.268-   9 1.63  13 1.63
  51  0.372  0.688  0.561-  14 1.61  10 1.63
  52  0.161  0.765  0.107- 105 0.97  11 1.67
  53  0.140  0.781  0.412-  12 1.62   8 1.62
  54  0.417  0.995  0.268-   2 1.63  13 1.63
  55  0.374  0.945  0.592-   3 1.62  14 1.63
  56  0.472  0.812  0.186-  13 1.63  25 1.63
  57  0.435  0.873  0.484-  14 1.61  26 1.62
  58  0.229  0.937  0.192-  13 1.62  11 1.63
  59  0.182  0.868  0.520-  12 1.63  14 1.63
  60  0.273  0.580  0.359-   8 1.63   9 1.63
  61  0.024  0.645  0.327-  23 1.62   8 1.62
  62  0.923  0.542  0.679-  29 1.67  24 1.68
  63  0.553  0.990  0.105- 106 1.00  25 1.61
  64  0.571  0.083  0.442-  26 1.62  15 1.63
  65  0.813  0.197  0.257-  16 1.62  20 1.62
  66  0.781  0.202  0.557-  21 1.64  17 1.64
  67  0.646  0.239  0.108- 107 0.97  18 1.67
  68  0.654  0.327  0.410-  15 1.63  19 1.63
  69  0.875  0.447  0.284-  23 1.62  20 1.62
  70  0.918  0.430  0.586-  21 1.61  29 1.63
  71  0.971  0.332  0.186-  20 1.62   4 1.62
  72  0.942  0.329  0.487-  21 1.58   5 1.63
  73  0.712  0.408  0.195-  20 1.62  18 1.63
  74  0.702  0.438  0.515-  21 1.60  19 1.63
  75  0.754  0.100  0.360-  15 1.62  16 1.62
  76  0.664  0.109  0.653-  17 1.65  30 1.68
  77  0.504  0.188  0.338-  15 1.62   2 1.62
  78  0.391  0.152  0.663-  30 1.63   3 1.64
  79  0.550  0.491  0.106- 108 1.00  18 1.61
  80  0.583  0.581  0.438-  19 1.62  22 1.62
  81  0.822  0.698  0.252-  23 1.62  27 1.63
  82  0.825  0.719  0.588-  28 1.66  24 1.67
  83  0.650  0.738  0.108- 109 0.97  25 1.66
  84  0.644  0.833  0.411-  26 1.62  22 1.62
  85  0.885  0.947  0.282-  16 1.62  27 1.63
  86  0.879  0.979  0.595-  17 1.66  28 1.72
  87  0.981  0.837  0.183-  27 1.62  11 1.62
  88  0.932  0.831  0.486-  12 1.63  28 1.70
  89  0.722  0.912  0.192-  27 1.62  25 1.63
  90  0.689  0.908  0.519-  28 1.64  26 1.66
  91  0.772  0.624  0.360-  22 1.61  23 1.62
  92  0.664  0.588  0.664-  24 1.63  31 1.66
  93  0.516  0.684  0.334-  22 1.62   9 1.62
  94  0.405  0.608  0.673- 117 0.97  10 1.65
  95  0.551  0.350  0.698-  30 1.61  31 1.64
  96  0.541  0.277  0.585- 110 0.98  30 1.65
  97  0.837  0.786  0.700- 112 0.97  24 1.65
  98  0.120  0.369  0.673- 113 0.98  29 1.63
  99  0.161  0.650  0.625- 114 0.98  10 1.63
 100  0.721  0.466  0.765- 115 0.97  31 1.68
 101  0.490  0.583  0.766- 116 0.97  31 1.68
 102  0.099  0.114  0.108-  32 1.00
 103  0.195  0.300  0.073-  36 0.97
 104  0.091  0.615  0.110-  48 1.00
 105  0.206  0.791  0.071-  52 0.97
 106  0.588  0.086  0.108-  63 1.00
 107  0.685  0.266  0.072-  67 0.97
 108  0.588  0.586  0.109-  79 1.00
 109  0.690  0.764  0.071-  83 0.97
 110  0.611  0.230  0.563-  96 0.98
 111  0.081  0.016  0.619-  45 0.98
 112  0.771  0.861  0.697-  97 0.97
 113  0.147  0.272  0.674-  98 0.98
 114  0.112  0.615  0.658-  99 0.98
 115  0.799  0.528  0.766- 100 0.97
 116  0.528  0.583  0.804- 101 0.97
 117  0.372  0.654  0.707-  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)
     0.123625020  0.130482210  0.386154560
     0.369294170  0.124380760  0.307290300
     0.302462090  0.089380380  0.609187170
     0.096004230  0.397925680  0.149815050
     0.089000070  0.382379780  0.462705950
     0.347043490  0.371267680  0.228768240
     0.341385540  0.347857460  0.536639400
     0.124430330  0.631606670  0.382112690
     0.375187010  0.624676660  0.306800810
     0.316608030  0.595026020  0.613580500
     0.109090890  0.896440360  0.146722060
     0.083862180  0.876411890  0.463702690
     0.355194920  0.872171410  0.228633580
     0.340677180  0.841991810  0.538784650
     0.620370310  0.173617620  0.386868490
     0.865041150  0.099330540  0.308339930
     0.809426940  0.124564040  0.617850950
     0.592240810  0.369427990  0.148677110
     0.595593870  0.425107410  0.461124310
     0.842476520  0.347975970  0.229625940
     0.833673610  0.353609840  0.536146070
     0.627749010  0.679243450  0.385284490
     0.871438600  0.605047320  0.305213990
     0.812739320  0.659590440  0.654087630
     0.599547400  0.869953600  0.147739500
     0.585614060  0.925299620  0.463364780
     0.852574110  0.850727590  0.226574330
     0.835309730  0.855703210  0.545644430
     0.962904120  0.388880980  0.650994000
     0.538877760  0.226137880  0.652689320
     0.593977360  0.504892600  0.718633100
     0.067046850  0.017639020  0.103492190
     0.076961420  0.031157740  0.438628490
     0.296933040  0.243178980  0.268554530
     0.302944370  0.186961350  0.552248510
     0.149876740  0.271098260  0.107741380
     0.151646480  0.278991870  0.415129530
     0.413633060  0.491998390  0.268031950
     0.352408390  0.440261650  0.594536630
     0.460644810  0.311345100  0.184231860
     0.443904030  0.377355710  0.480801150
     0.218178070  0.437929030  0.194546860
     0.193588790  0.406139960  0.513935010
     0.262802610  0.072679470  0.356440280
     0.150203250  0.073017380  0.637258460
     0.009476160  0.147120430  0.336272340
     0.897317640  0.231574380  0.658371480
     0.046251230  0.522757600  0.109855400
     0.066362640  0.529513550  0.431412990
     0.303785920  0.744578170  0.268378070
     0.372470020  0.688220280  0.560592990
     0.161264910  0.765039570  0.106799920
     0.139507900  0.780711860  0.412271060
     0.417217450  0.994669700  0.268445630
     0.374047400  0.945182530  0.591528960
     0.472062530  0.811824980  0.185739460
     0.435303740  0.872663410  0.483783860
     0.228983730  0.937404740  0.192317520
     0.181663790  0.867541900  0.519823040
     0.272546440  0.579792210  0.358567760
     0.024192790  0.644730000  0.327131680
     0.923471690  0.541508730  0.678848270
     0.553436000  0.990237700  0.104660880
     0.571013320  0.082684920  0.441647420
     0.812901370  0.197340870  0.256636420
     0.780972020  0.201505660  0.556510710
     0.645962970  0.239250630  0.108424000
     0.654280170  0.327117700  0.410358680
     0.874548190  0.447314850  0.283705700
     0.918082440  0.429686390  0.586093540
     0.970587300  0.331748480  0.186042480
     0.941926720  0.328921910  0.487272850
     0.711736260  0.407738150  0.194696580
     0.701951640  0.437546650  0.514522750
     0.754273190  0.099930330  0.359976310
     0.664499450  0.108662950  0.653452010
     0.503729170  0.188385610  0.338070050
     0.391362670  0.151899090  0.662778880
     0.549668410  0.491430750  0.105868170
     0.583337230  0.581455360  0.438217320
     0.821626080  0.698119510  0.251577470
     0.825091100  0.719268600  0.587571380
     0.650078860  0.738298310  0.107660150
     0.643911890  0.833153290  0.411079860
     0.885036570  0.947042590  0.281722130
     0.879100860  0.979018400  0.595055600
     0.980575050  0.837050610  0.183015100
     0.932122710  0.831030040  0.486156630
     0.722243160  0.911967440  0.191782260
     0.688667020  0.907654080  0.519460520
     0.771688900  0.624455430  0.359925960
     0.664128990  0.587593170  0.664167300
     0.515654500  0.683876040  0.334365410
     0.405325500  0.607576010  0.673246980
     0.550836500  0.349834300  0.697852680
     0.540577960  0.277208590  0.585336860
     0.836622990  0.785677990  0.699834270
     0.120088130  0.368963270  0.672721380
     0.160524650  0.649887150  0.624869970
     0.720776440  0.465726110  0.764611390
     0.489772870  0.582874250  0.765595380
     0.098625120  0.114495670  0.107600670
     0.195198160  0.300251150  0.072880080
     0.091413320  0.614534830  0.109895630
     0.205512110  0.790561300  0.071198730
     0.587829850  0.086366450  0.108377980
     0.684573310  0.266499460  0.071920950
     0.588100160  0.586068750  0.108649990
     0.690062020  0.764233520  0.071244260
     0.611251660  0.230198690  0.562533650
     0.080608260  0.015832270  0.618925180
     0.771272890  0.860905550  0.696758790
     0.147325080  0.272220180  0.673944200
     0.112225820  0.615453720  0.658436820
     0.798935890  0.527586610  0.766073840
     0.527982280  0.583357670  0.803832950
     0.371994260  0.654346390  0.706849480

  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) 
   0.12362502  0.13048221  0.38615456
   0.36929417  0.12438076  0.30729030
   0.30246209  0.08938038  0.60918717
   0.09600423  0.39792568  0.14981505
   0.08900007  0.38237978  0.46270595
   0.34704349  0.37126768  0.22876824
   0.34138554  0.34785746  0.53663940
   0.12443033  0.63160667  0.38211269
   0.37518701  0.62467666  0.30680081
   0.31660803  0.59502602  0.61358050
   0.10909089  0.89644036  0.14672206
   0.08386218  0.87641189  0.46370269
   0.35519492  0.87217141  0.22863358
   0.34067718  0.84199181  0.53878465
   0.62037031  0.17361762  0.38686849
   0.86504115  0.09933054  0.30833993
   0.80942694  0.12456404  0.61785095
   0.59224081  0.36942799  0.14867711
   0.59559387  0.42510741  0.46112431
   0.84247652  0.34797597  0.22962594
   0.83367361  0.35360984  0.53614607
   0.62774901  0.67924345  0.38528449
   0.87143860  0.60504732  0.30521399
   0.81273932  0.65959044  0.65408763
   0.59954740  0.86995360  0.14773950
   0.58561406  0.92529962  0.46336478
   0.85257411  0.85072759  0.22657433
   0.83530973  0.85570321  0.54564443
   0.96290412  0.38888098  0.65099400
   0.53887776  0.22613788  0.65268932
   0.59397736  0.50489260  0.71863310
   0.06704685  0.01763902  0.10349219
   0.07696142  0.03115774  0.43862849
   0.29693304  0.24317898  0.26855453
   0.30294437  0.18696135  0.55224851
   0.14987674  0.27109826  0.10774138
   0.15164648  0.27899187  0.41512953
   0.41363306  0.49199839  0.26803195
   0.35240839  0.44026165  0.59453663
   0.46064481  0.31134510  0.18423186
   0.44390403  0.37735571  0.48080115
   0.21817807  0.43792903  0.19454686
   0.19358879  0.40613996  0.51393501
   0.26280261  0.07267947  0.35644028
   0.15020325  0.07301738  0.63725846
   0.00947616  0.14712043  0.33627234
   0.89731764  0.23157438  0.65837148
   0.04625123  0.52275760  0.10985540
   0.06636264  0.52951355  0.43141299
   0.30378592  0.74457817  0.26837807
   0.37247002  0.68822028  0.56059299
   0.16126491  0.76503957  0.10679992
   0.13950790  0.78071186  0.41227106
   0.41721745  0.99466970  0.26844563
   0.37404740  0.94518253  0.59152896
   0.47206253  0.81182498  0.18573946
   0.43530374  0.87266341  0.48378386
   0.22898373  0.93740474  0.19231752
   0.18166379  0.86754190  0.51982304
   0.27254644  0.57979221  0.35856776
   0.02419279  0.64473000  0.32713168
   0.92347169  0.54150873  0.67884827
   0.55343600  0.99023770  0.10466088
   0.57101332  0.08268492  0.44164742
   0.81290137  0.19734087  0.25663642
   0.78097202  0.20150566  0.55651071
   0.64596297  0.23925063  0.10842400
   0.65428017  0.32711770  0.41035868
   0.87454819  0.44731485  0.28370570
   0.91808244  0.42968639  0.58609354
   0.97058730  0.33174848  0.18604248
   0.94192672  0.32892191  0.48727285
   0.71173626  0.40773815  0.19469658
   0.70195164  0.43754665  0.51452275
   0.75427319  0.09993033  0.35997631
   0.66449945  0.10866295  0.65345201
   0.50372917  0.18838561  0.33807005
   0.39136267  0.15189909  0.66277888
   0.54966841  0.49143075  0.10586817
   0.58333723  0.58145536  0.43821732
   0.82162608  0.69811951  0.25157747
   0.82509110  0.71926860  0.58757138
   0.65007886  0.73829831  0.10766015
   0.64391189  0.83315329  0.41107986
   0.88503657  0.94704259  0.28172213
   0.87910086  0.97901840  0.59505560
   0.98057505  0.83705061  0.18301510
   0.93212271  0.83103004  0.48615663
   0.72224316  0.91196744  0.19178226
   0.68866702  0.90765408  0.51946052
   0.77168890  0.62445543  0.35992596
   0.66412899  0.58759317  0.66416730
   0.51565450  0.68387604  0.33436541
   0.40532550  0.60757601  0.67324698
   0.55083650  0.34983430  0.69785268
   0.54057796  0.27720859  0.58533686
   0.83662299  0.78567799  0.69983427
   0.12008813  0.36896327  0.67272138
   0.16052465  0.64988715  0.62486997
   0.72077644  0.46572611  0.76461139
   0.48977287  0.58287425  0.76559538
   0.09862512  0.11449567  0.10760067
   0.19519816  0.30025115  0.07288008
   0.09141332  0.61453483  0.10989563
   0.20551211  0.79056130  0.07119873
   0.58782985  0.08636645  0.10837798
   0.68457331  0.26649946  0.07192095
   0.58810016  0.58606875  0.10864999
   0.69006202  0.76423352  0.07124426
   0.61125166  0.23019869  0.56253365
   0.08060826  0.01583227  0.61892518
   0.77127289  0.86090555  0.69675879
   0.14732508  0.27222018  0.67394420
   0.11222582  0.61545372  0.65843682
   0.79893589  0.52758661  0.76607384
   0.52798228  0.58335767  0.80383295
   0.37199426  0.65434639  0.70684948
 
 position of ions in cartesian coordinates  (Angst):
   1.20464175  1.27146041  9.04670546
   3.59852057  1.21200593  7.19909882
   2.94728739  0.87095102 14.27184208
   0.93549594  3.87751516  3.50981905
   0.86724516  3.72603094 10.84012693
   3.38170282  3.61775108  5.35950912
   3.32656995  3.38963440 12.57221614
   1.21248895  6.15457751  8.95201383
   3.65594229  6.08704927  7.18763120
   3.08512996  5.79812395 14.37476761
   1.06301654  8.73520173  3.43735747
   0.81717992  8.54003791 10.86347824
   3.46113296  8.49871731  5.35635435
   3.31966746  8.20463763 12.62247437
   6.04508682  1.69178565  9.06343119
   8.42923778  0.96790857  7.22368921
   7.88731512  1.21379187 14.47481434
   5.77098397  3.59982455  3.48315976
   5.80365726  4.14238264 10.80307277
   8.20936080  3.39078920  5.37960304
   8.12358243  3.44568744 12.56065856
   6.11698723  6.61876553  9.02632174
   8.49157658  5.89577470  7.15045569
   7.91959201  6.42726032 15.32375569
   5.84218172  8.47710626  3.46119373
   5.70641080  9.01641559 10.85556179
   8.30775495  8.28976187  5.30811090
   8.13952531  8.33824590 12.78318310
   9.38284587  3.78938071 15.25127911
   5.25099733  2.20355987 15.29099653
   5.78790547  4.91983506 16.83590630
   0.65332596  0.17188026  2.42458191
   0.74993670  0.30361099 10.27604790
   2.89341056  2.36961380  6.29160959
   2.95198688  1.82181122 12.93790137
   1.46044692  2.64166820  2.52413057
   1.47769183  2.71858606  9.72552179
   4.03057290  4.79418975  6.27936675
   3.43398012  4.29005040 13.92861392
   4.48867043  3.03384628  4.31612506
   4.32554292  3.67707479 11.26405549
   2.12599693  4.26732061  4.55778158
   1.88639112  3.95755774 12.04030496
   2.56083273  0.70821201  8.35056882
   1.46362853  0.71150472 14.92948728
   0.09233874  1.43358855  7.87808077
   8.74375023  2.25653486 15.42411635
   0.45068679  5.09391734  2.57365716
   0.64665880  5.15974948 10.10700548
   2.96018722  7.25540795  6.28747554
   3.62946707  6.70623864 13.13339318
   1.57141689  7.45479038  2.50207435
   1.35940962  7.60750619  9.65855447
   4.06550034  9.69237985  6.28905832
   3.64483756  9.21016103 13.85815119
   4.59992835  7.91068239  4.35144463
   4.24173894  8.50351152 11.33393346
   2.23129074  9.13437176  4.50555332
   1.77019010  8.45360589 12.17824784
   2.65577973  5.64968083  8.40041074
   0.23574229  6.28245543  7.66393632
   8.99860366  5.27663435 15.90384004
   5.39285748  9.64919302  2.45196161
   5.56413651  0.80570832 10.34677443
   7.92117108  1.92295259  6.01239592
   7.61004127  1.96353563 13.03775483
   6.29446989  2.33133470  2.54012278
   6.37551535  3.18753955  9.61375184
   8.52187742  4.35877904  6.64656635
   8.94608908  4.18700168 13.73081191
   9.45771324  3.23266335  4.35854369
   9.17843538  3.20512035 11.41567240
   6.93538587  3.97313101  4.56128917
   6.84004140  4.26359457 12.05407434
   7.34987933  0.97375311  8.43340980
   6.47509528  1.05884656 15.30886459
   4.90849823  1.83568967  7.92019695
   3.81356309  1.48015334 15.52737151
   5.35614488  4.78865849  2.48024561
   5.68422464  5.66588709 10.26641514
   8.00618744  6.80269990  5.89387646
   8.03995171  7.00878340 13.76543427
   6.33457644  7.19421499  2.52222754
   6.27448351  8.11851227  9.63064741
   8.62407955  9.22828605  6.60009591
   8.56624009  9.53986858 13.94077218
   9.55503707  8.15648900  4.28761920
   9.08290197  8.09782264 11.38952196
   7.03776847  8.88650256  4.49301342
   6.71059182  8.84447180 12.16975484
   7.51958358  6.08489354  8.43223021
   6.47148540  5.72569588 15.55989897
   5.02470246  6.66390697  7.83340583
   3.94962138  5.92041507 15.77261481
   5.36752712  3.40889737 16.34906927
   5.26756463  2.70120921 13.71308465
   8.15232213  7.65589775 16.39549333
   1.17017717  3.59529617 15.76030122
   1.56420356  6.33270835 14.63925370
   7.02347628  4.53818425 17.91307097
   4.77250357  5.67971321 17.93612357
   0.96103473  1.11568245  2.52083406
   1.90207333  2.92574329  1.70741119
   0.89076064  5.98822403  2.57459965
   2.00257576  7.70348229  1.66802106
   5.72800216  0.84158233  2.53904463
   6.67070140  2.59685602  1.68494100
   5.73063615  5.71084144  2.54541720
   6.72418514  7.44693597  1.66908773
   5.95623178  2.24312970 13.17885834
   0.78547268  0.15427471 14.49998106
   7.51552985  8.38893917 16.32344197
   1.43558272  2.65260054 15.78894906
   1.09356430  5.99717799 15.42564712
   7.78508697  5.14097276 17.94733278
   5.14482829  5.68442381 18.83194113
   3.62483111  6.37616062 16.55984343
 


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


 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   426136. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12070. 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         1345
 Maximum index for augmentation-charges         1358 (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) : 0.4238006E+04  (-0.2386356E+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  =     46038.94432235
  -Hartree energ DENC   =    -76144.88747938
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.08597442
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =        -0.01889119
  eigenvalues    EBANDS =     -1929.17760594
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4238.00623666 eV

  energy without entropy =     4238.02512785  energy(sigma->0) =     4238.01253373


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




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



 eigenvalue-minimisations  :  3369
 total energy-change (2. order) :-0.4666911E+04  (-0.4569030E+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  =     46038.94432235
  -Hartree energ DENC   =    -76144.88747938
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.08597442
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01495065
  eigenvalues    EBANDS =     -6596.12281991
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -428.90513547 eV

  energy without entropy =     -428.92008612  energy(sigma->0) =     -428.91011902


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5139050E+03  (-0.5116794E+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  =     46038.94432235
  -Hartree energ DENC   =    -76144.88747938
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.08597442
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.03855469
  eigenvalues    EBANDS =     -7110.05142917
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -942.81014069 eV

  energy without entropy =     -942.84869538  energy(sigma->0) =     -942.82299225


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.1224179E+02  (-0.1219619E+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  =     46038.94432235
  -Hartree energ DENC   =    -76144.88747938
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.08597442
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.04166692
  eigenvalues    EBANDS =     -7122.29633058
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.05192987 eV

  energy without entropy =     -955.09359679  energy(sigma->0) =     -955.06581884


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




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



 eigenvalue-minimisations  :  3201
 total energy-change (2. order) :-0.4010948E+00  (-0.4005613E+00)
 number of electron     560.0000244 magnetization 
 augmentation part       51.8975519 magnetization 

 Broyden mixing:
  rms(total) = 0.81208E+01    rms(broyden)= 0.81152E+01
  rms(prec ) = 0.84328E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46038.94432235
  -Hartree energ DENC   =    -76144.88747938
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.08597442
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.04063572
  eigenvalues    EBANDS =     -7122.69639414
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.45302463 eV

  energy without entropy =     -955.49366035  energy(sigma->0) =     -955.46656987


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) : 0.1081035E+03  (-0.4706552E+02)
 number of electron     560.0000212 magnetization 
 augmentation part       42.2587546 magnetization 

 Broyden mixing:
  rms(total) = 0.37596E+01    rms(broyden)= 0.37573E+01
  rms(prec ) = 0.37932E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1344
  1.1344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46038.94432235
  -Hartree energ DENC   =    -77463.01031760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.93440032
  PAW double counting   =     45877.79128066   -45481.16192101
  entropy T*S    EENTRO =         0.07609126
  eigenvalues    EBANDS =     -5756.64055632
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.34952936 eV

  energy without entropy =     -847.42562061  energy(sigma->0) =     -847.37489311


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




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



 eigenvalue-minimisations  :  3543
 total energy-change (2. order) : 0.4476783E+00  (-0.1449471E+01)
 number of electron     560.0000212 magnetization 
 augmentation part       41.5703097 magnetization 

 Broyden mixing:
  rms(total) = 0.14644E+01    rms(broyden)= 0.14642E+01
  rms(prec ) = 0.14936E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2749
  1.2749  1.2749

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46038.94432235
  -Hartree energ DENC   =    -77684.20033662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1811.07367183
  PAW double counting   =     65488.41710206   -65091.47870869
  entropy T*S    EENTRO =         0.06110055
  eigenvalues    EBANDS =     -5546.43617349
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.90185102 eV

  energy without entropy =     -846.96295158  energy(sigma->0) =     -846.92221788


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




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



 eigenvalue-minimisations  :  3408
 total energy-change (2. order) : 0.3855639E+00  (-0.1167736E+00)
 number of electron     560.0000212 magnetization 
 augmentation part       41.7844598 magnetization 

 Broyden mixing:
  rms(total) = 0.61414E+00    rms(broyden)= 0.61410E+00
  rms(prec ) = 0.63218E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5064
  1.0674  1.0674  2.3845

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46038.94432235
  -Hartree energ DENC   =    -77787.50696194
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1815.02028437
  PAW double counting   =     75416.01305984   -75019.10853873
  entropy T*S    EENTRO =         0.01519365
  eigenvalues    EBANDS =     -5446.61081769
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.51628716 eV

  energy without entropy =     -846.53148081  energy(sigma->0) =     -846.52135171


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) : 0.6974877E-01  (-0.5636770E-01)
 number of electron     560.0000212 magnetization 
 augmentation part       41.7204037 magnetization 

 Broyden mixing:
  rms(total) = 0.11162E+00    rms(broyden)= 0.11157E+00
  rms(prec ) = 0.12466E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4670
  2.4748  1.3409  1.0262  1.0262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46038.94432235
  -Hartree energ DENC   =    -77910.85788754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.47955882
  PAW double counting   =     82924.78994527   -82528.42078129
  entropy T*S    EENTRO =         0.01176275
  eigenvalues    EBANDS =     -5328.11062974
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.44653839 eV

  energy without entropy =     -846.45830114  energy(sigma->0) =     -846.45045931


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.9941975E-02  (-0.1186789E-01)
 number of electron     560.0000212 magnetization 
 augmentation part       41.6722733 magnetization 

 Broyden mixing:
  rms(total) = 0.67668E-01    rms(broyden)= 0.67627E-01
  rms(prec ) = 0.78308E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4077
  2.5567  1.5355  0.9701  0.9701  1.0059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46038.94432235
  -Hartree energ DENC   =    -77944.58993699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.40929936
  PAW double counting   =     82938.93911709   -82542.57692029
  entropy T*S    EENTRO =         0.01519421
  eigenvalues    EBANDS =     -5295.29484313
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.43659641 eV

  energy without entropy =     -846.45179063  energy(sigma->0) =     -846.44166115


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




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



 eigenvalue-minimisations  :  3165
 total energy-change (2. order) : 0.7855532E-02  (-0.1519037E-02)
 number of electron     560.0000212 magnetization 
 augmentation part       41.6861308 magnetization 

 Broyden mixing:
  rms(total) = 0.36578E-01    rms(broyden)= 0.36571E-01
  rms(prec ) = 0.47929E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4542
  2.5269  2.0483  1.0177  1.0177  1.0572  1.0572

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46038.94432235
  -Hartree energ DENC   =    -77961.62165403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.61197497
  PAW double counting   =     82777.25339963   -82380.79862787
  entropy T*S    EENTRO =         0.01459885
  eigenvalues    EBANDS =     -5278.54992577
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.42874088 eV

  energy without entropy =     -846.44333973  energy(sigma->0) =     -846.43360717


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




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



 eigenvalue-minimisations  :  3129
 total energy-change (2. order) : 0.5622144E-02  (-0.6832818E-03)
 number of electron     560.0000212 magnetization 
 augmentation part       41.6807301 magnetization 

 Broyden mixing:
  rms(total) = 0.14637E-01    rms(broyden)= 0.14627E-01
  rms(prec ) = 0.27158E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4916
  2.7588  2.4490  0.9320  1.1238  1.1238  1.0271  1.0271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46038.94432235
  -Hartree energ DENC   =    -77981.00641692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.78313774
  PAW double counting   =     82451.49544904   -82054.99051629
  entropy T*S    EENTRO =         0.01405423
  eigenvalues    EBANDS =     -5259.38031987
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.42311874 eV

  energy without entropy =     -846.43717297  energy(sigma->0) =     -846.42780348


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) : 0.1665339E-02  (-0.4333107E-03)
 number of electron     560.0000212 magnetization 
 augmentation part       41.6847169 magnetization 

 Broyden mixing:
  rms(total) = 0.11427E-01    rms(broyden)= 0.11420E-01
  rms(prec ) = 0.18994E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5203
  2.9336  2.5668  1.4555  1.1040  1.1040  0.9569  1.0209  1.0209

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46038.94432235
  -Hartree energ DENC   =    -77999.72831792
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.88177920
  PAW double counting   =     82298.53711986   -81901.97094515
  entropy T*S    EENTRO =         0.01438049
  eigenvalues    EBANDS =     -5240.81696323
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.42145340 eV

  energy without entropy =     -846.43583389  energy(sigma->0) =     -846.42624690


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) :-0.3159002E-02  (-0.4288732E-03)
 number of electron     560.0000212 magnetization 
 augmentation part       41.6857827 magnetization 

 Broyden mixing:
  rms(total) = 0.90014E-02    rms(broyden)= 0.89886E-02
  rms(prec ) = 0.12901E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5610
  3.4161  2.5319  1.5603  1.2226  1.2226  0.9259  1.1071  1.0310  1.0310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46038.94432235
  -Hartree energ DENC   =    -78014.74263576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.92369387
  PAW double counting   =     82300.00830335   -81903.43138380
  entropy T*S    EENTRO =         0.01539220
  eigenvalues    EBANDS =     -5225.85947559
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.42461240 eV

  energy without entropy =     -846.44000460  energy(sigma->0) =     -846.42974314


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




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



 eigenvalue-minimisations  :  3075
 total energy-change (2. order) :-0.3940987E-02  (-0.1674634E-03)
 number of electron     560.0000212 magnetization 
 augmentation part       41.6817057 magnetization 

 Broyden mixing:
  rms(total) = 0.69252E-02    rms(broyden)= 0.69035E-02
  rms(prec ) = 0.91961E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5490
  3.6743  2.5901  1.7521  1.2855  1.2855  1.0217  1.0217  1.1159  0.8715  0.8715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46038.94432235
  -Hartree energ DENC   =    -78025.76939101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.98363674
  PAW double counting   =     82335.94957573   -81939.38061505
  entropy T*S    EENTRO =         0.01752389
  eigenvalues    EBANDS =     -5214.89077702
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.42855339 eV

  energy without entropy =     -846.44607728  energy(sigma->0) =     -846.43439468


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) :-0.1654613E-02  (-0.9467352E-04)
 number of electron     560.0000212 magnetization 
 augmentation part       41.6831101 magnetization 

 Broyden mixing:
  rms(total) = 0.96243E-02    rms(broyden)= 0.95915E-02
  rms(prec ) = 0.11959E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5079
  3.8625  2.6016  2.0642  1.2065  1.2065  1.0560  1.0560  1.1133  0.9294  0.9294
  0.5616

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46038.94432235
  -Hartree energ DENC   =    -78029.49168204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.97613240
  PAW double counting   =     82352.07393510   -81955.50511948
  entropy T*S    EENTRO =         0.02049001
  eigenvalues    EBANDS =     -5211.16545733
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.43020800 eV

  energy without entropy =     -846.45069801  energy(sigma->0) =     -846.43703800


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




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



 eigenvalue-minimisations  :  3444
 total energy-change (2. order) :-0.3357028E-03  (-0.3305656E-04)
 number of electron     560.0000212 magnetization 
 augmentation part       41.6829210 magnetization 

 Broyden mixing:
  rms(total) = 0.73641E-02    rms(broyden)= 0.73508E-02
  rms(prec ) = 0.88713E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4916
  4.2165  2.5903  2.2395  1.1844  1.1844  1.0630  1.0630  1.0911  0.9295  0.9295
  0.9601  0.4477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46038.94432235
  -Hartree energ DENC   =    -78029.66414464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.97611985
  PAW double counting   =     82364.29384055   -81967.72517465
  entropy T*S    EENTRO =         0.01781887
  eigenvalues    EBANDS =     -5210.99049702
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.43054370 eV

  energy without entropy =     -846.44836257  energy(sigma->0) =     -846.43648333


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) :-0.5700547E-03  (-0.3248870E-04)
 number of electron     560.0000212 magnetization 
 augmentation part       41.6829702 magnetization 

 Broyden mixing:
  rms(total) = 0.60020E-02    rms(broyden)= 0.59881E-02
  rms(prec ) = 0.71715E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5139
  4.5001  1.2656  2.5513  2.2337  1.2665  1.2665  1.0333  1.0333  1.0519  1.0092
  0.8692  0.8001  0.8001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46038.94432235
  -Hartree energ DENC   =    -78030.39076193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.97809147
  PAW double counting   =     82374.82374180   -81978.25497655
  entropy T*S    EENTRO =         0.01634059
  eigenvalues    EBANDS =     -5210.26504247
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.43111376 eV

  energy without entropy =     -846.44745435  energy(sigma->0) =     -846.43656062


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




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



 eigenvalue-minimisations  :  3786
 total energy-change (2. order) :-0.1197403E-02  (-0.2828250E-04)
 number of electron     560.0000212 magnetization 
 augmentation part       41.6827452 magnetization 

 Broyden mixing:
  rms(total) = 0.40501E-02    rms(broyden)= 0.40290E-02
  rms(prec ) = 0.49326E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6651
  5.6744  1.4599  2.8731  2.4310  1.3487  1.3487  1.3278  1.0931  1.0931  1.0283
  1.0283  0.9635  0.9635  0.6786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46038.94432235
  -Hartree energ DENC   =    -78030.96809747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.97848113
  PAW double counting   =     82381.86586761   -81985.29756982
  entropy T*S    EENTRO =         0.01463434
  eigenvalues    EBANDS =     -5209.68712029
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.43231116 eV

  energy without entropy =     -846.44694550  energy(sigma->0) =     -846.43718928


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




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



 eigenvalue-minimisations  :  3840
 total energy-change (2. order) :-0.1933356E-02  (-0.5825180E-04)
 number of electron     560.0000212 magnetization 
 augmentation part       41.6822975 magnetization 

 Broyden mixing:
  rms(total) = 0.40637E-02    rms(broyden)= 0.40475E-02
  rms(prec ) = 0.45640E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6944
  6.2154  1.5213  2.9219  2.3588  2.0749  1.3439  1.3439  1.0985  1.0985  0.9809
  0.9809  1.0149  1.0149  0.7923  0.6549

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46038.94432235
  -Hartree energ DENC   =    -78031.88219754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.97185697
  PAW double counting   =     82397.26389864   -82000.69895484
  entropy T*S    EENTRO =         0.01307876
  eigenvalues    EBANDS =     -5208.76341985
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.43424452 eV

  energy without entropy =     -846.44732328  energy(sigma->0) =     -846.43860411


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




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



 eigenvalue-minimisations  :  3642
 total energy-change (2. order) :-0.8140983E-03  (-0.7440653E-04)
 number of electron     560.0000212 magnetization 
 augmentation part       41.6823574 magnetization 

 Broyden mixing:
  rms(total) = 0.69367E-02    rms(broyden)= 0.69332E-02
  rms(prec ) = 0.76096E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6066
  6.2025  1.5335  2.9440  2.3173  2.3173  1.2923  1.2923  1.1060  1.1060  0.9903
  0.9903  1.0055  1.0055  0.8033  0.6138  0.1852

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46038.94432235
  -Hartree energ DENC   =    -78031.23356853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.97020998
  PAW double counting   =     82392.46519070   -81995.89939553
  entropy T*S    EENTRO =         0.01232178
  eigenvalues    EBANDS =     -5209.41131035
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.43505862 eV

  energy without entropy =     -846.44738040  energy(sigma->0) =     -846.43916588


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




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



 eigenvalue-minimisations  :  3156
 total energy-change (2. order) :-0.1712825E-03  (-0.3639090E-04)
 number of electron     560.0000212 magnetization 
 augmentation part       41.6825284 magnetization 

 Broyden mixing:
  rms(total) = 0.89472E-02    rms(broyden)= 0.89467E-02
  rms(prec ) = 0.96467E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5289
  6.2097  1.5346  2.9213  2.3552  2.1724  1.3124  1.3124  1.1042  1.1042  0.9897
  0.9897  0.9875  0.9875  0.8975  0.6340  0.2390  0.2390

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46038.94432235
  -Hartree energ DENC   =    -78030.97285973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.96972524
  PAW double counting   =     82391.85069019   -81995.28456852
  entropy T*S    EENTRO =         0.01219899
  eigenvalues    EBANDS =     -5209.67190941
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.43522990 eV

  energy without entropy =     -846.44742889  energy(sigma->0) =     -846.43929623


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




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



 eigenvalue-minimisations  :  2193
 total energy-change (2. order) :-0.3730427E-05  (-0.1255919E-05)
 number of electron     560.0000212 magnetization 
 augmentation part       41.6825284 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46038.94432235
  -Hartree energ DENC   =    -78030.97272505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.96971755
  PAW double counting   =     82391.84962374   -81995.28349954
  entropy T*S    EENTRO =         0.01219883
  eigenvalues    EBANDS =     -5209.67204249
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.43523363 eV

  energy without entropy =     -846.44743246  energy(sigma->0) =     -846.43929991


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




 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 -90.1824       2 -90.2363       3 -90.0409       4 -89.9982       5 -89.9156
       6 -90.2135       7 -90.2076       8 -90.0952       9 -90.1856      10 -89.7859
      11 -89.9764      12 -90.2535      13 -90.2028      14 -90.0835      15 -90.3310
      16 -90.2142      17 -90.9134      18 -90.0131      19 -90.2219      20 -90.1831
      21 -90.2327      22 -90.1243      23 -90.1167      24 -90.4217      25 -89.9965
      26 -90.4045      27 -90.1807      28 -91.0873      29 -90.5454      30 -90.3477
      31 -90.1125      32 -75.5118      33 -76.1469      34 -76.1160      35 -75.8804
      36 -76.5259      37 -75.9798      38 -76.1122      39 -75.6604      40 -76.0811
      41 -76.0972      42 -76.0873      43 -75.6169      44 -76.1019      45 -76.1382
      46 -76.1053      47 -76.4439      48 -75.5382      49 -75.8872      50 -76.0725
      51 -75.9390      52 -76.5081      53 -76.1067      54 -76.1254      55 -76.0765
      56 -76.0721      57 -76.1410      58 -76.0704      59 -76.2036      60 -76.0428
      61 -76.0080      62 -76.2646      63 -75.5443      64 -76.3508      65 -76.0996
      66 -76.6810      67 -76.5738      68 -76.2823      69 -76.0798      70 -76.3235
      71 -76.0904      72 -76.1666      73 -76.0726      74 -76.3288      75 -76.1728
      76 -76.4354      77 -76.2009      78 -76.0826      79 -75.5700      80 -75.9606
      81 -76.0630      82 -76.3315      83 -76.5704      84 -76.0988      85 -76.1203
      86 -76.6394      87 -76.0721      88 -76.3362      89 -76.0584      90 -76.2728
      91 -76.0890      92 -75.8676      93 -76.1066      94 -76.1173      95 -76.1094
      96 -76.2075      97 -76.0373      98 -76.1066      99 -75.8270     100 -75.1835
     101 -75.8174     102 -39.0002     103 -40.7501     104 -39.0397     105 -40.7242
     106 -39.0137     107 -40.7884     108 -39.0476     109 -40.7880     110 -40.1800
     111 -40.1433     112 -40.3207     113 -39.9850     114 -39.9229     115 -39.5974
     116 -40.0473     117 -40.1756
 
 
 
 E-fermi :  -1.8458     XC(G=0):  -6.1499     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1501      2.00000
      2     -21.7654      2.00000
      3     -21.6094      2.00000
      4     -21.5541      2.00000
      5     -21.4764      2.00000
      6     -21.4234      2.00000
      7     -21.4054      2.00000
      8     -21.3831      2.00000
      9     -21.3772      2.00000
     10     -21.3743      2.00000
     11     -21.3594      2.00000
     12     -21.2894      2.00000
     13     -21.1722      2.00000
     14     -21.1573      2.00000
     15     -21.0679      2.00000
     16     -20.9601      2.00000
     17     -20.9385      2.00000
     18     -20.9029      2.00000
     19     -20.8946      2.00000
     20     -20.8695      2.00000
     21     -20.8687      2.00000
     22     -20.8269      2.00000
     23     -20.7753      2.00000
     24     -20.6868      2.00000
     25     -20.5743      2.00000
     26     -20.4610      2.00000
     27     -20.4554      2.00000
     28     -20.4374      2.00000
     29     -20.3933      2.00000
     30     -20.3835      2.00000
     31     -20.3763      2.00000
     32     -20.3292      2.00000
     33     -20.2227      2.00000
     34     -20.1874      2.00000
     35     -20.1594      2.00000
     36     -20.1532      2.00000
     37     -20.1100      2.00000
     38     -20.0641      2.00000
     39     -20.0418      2.00000
     40     -20.0162      2.00000
     41     -19.9803      2.00000
     42     -19.9599      2.00000
     43     -19.9276      2.00000
     44     -19.9134      2.00000
     45     -19.8862      2.00000
     46     -19.8587      2.00000
     47     -19.8508      2.00000
     48     -19.8280      2.00000
     49     -19.8216      2.00000
     50     -19.8070      2.00000
     51     -19.7949      2.00000
     52     -19.7923      2.00000
     53     -19.7821      2.00000
     54     -19.7769      2.00000
     55     -19.7564      2.00000
     56     -19.7438      2.00000
     57     -19.7345      2.00000
     58     -19.7204      2.00000
     59     -19.7172      2.00000
     60     -19.7069      2.00000
     61     -19.6942      2.00000
     62     -19.6841      2.00000
     63     -19.6661      2.00000
     64     -19.6427      2.00000
     65     -19.6255      2.00000
     66     -19.6141      2.00000
     67     -19.6081      2.00000
     68     -19.5401      2.00000
     69     -19.3922      2.00000
     70     -19.3168      2.00000
     71     -11.6034      2.00000
     72     -11.1473      2.00000
     73     -10.9842      2.00000
     74     -10.8647      2.00000
     75     -10.7900      2.00000
     76     -10.7794      2.00000
     77     -10.7321      2.00000
     78     -10.6917      2.00000
     79     -10.6750      2.00000
     80     -10.5430      2.00000
     81     -10.3489      2.00000
     82     -10.0453      2.00000
     83     -10.0227      2.00000
     84      -9.9140      2.00000
     85      -9.8561      2.00000
     86      -9.7998      2.00000
     87      -9.7443      2.00000
     88      -9.7411      2.00000
     89      -9.7209      2.00000
     90      -9.6546      2.00000
     91      -9.5274      2.00000
     92      -9.2817      2.00000
     93      -8.9816      2.00000
     94      -8.9731      2.00000
     95      -8.8792      2.00000
     96      -8.8701      2.00000
     97      -8.7964      2.00000
     98      -8.7687      2.00000
     99      -8.6956      2.00000
    100      -8.6532      2.00000
    101      -8.6392      2.00000
    102      -8.5896      2.00000
    103      -8.4770      2.00000
    104      -8.3034      2.00000
    105      -8.2204      2.00000
    106      -8.1806      2.00000
    107      -8.1243      2.00000
    108      -8.1130      2.00000
    109      -8.0935      2.00000
    110      -8.0606      2.00000
    111      -8.0533      2.00000
    112      -7.9834      2.00000
    113      -7.9600      2.00000
    114      -7.9496      2.00000
    115      -7.9124      2.00000
    116      -7.8881      2.00000
    117      -7.8836      2.00000
    118      -7.8262      2.00000
    119      -7.8126      2.00000
    120      -7.7957      2.00000
    121      -7.7207      2.00000
    122      -7.6917      2.00000
    123      -7.6820      2.00000
    124      -7.6582      2.00000
    125      -7.6334      2.00000
    126      -7.6080      2.00000
    127      -7.5612      2.00000
    128      -7.5163      2.00000
    129      -7.5016      2.00000
    130      -7.4786      2.00000
    131      -7.4424      2.00000
    132      -7.4238      2.00000
    133      -7.4047      2.00000
    134      -7.3624      2.00000
    135      -7.3044      2.00000
    136      -7.2812      2.00000
    137      -7.2526      2.00000
    138      -7.1472      2.00000
    139      -6.9028      2.00000
    140      -6.8274      2.00000
    141      -6.6798      2.00000
    142      -6.3035      2.00000
    143      -5.9737      2.00000
    144      -5.8087      2.00000
    145      -5.7762      2.00000
    146      -5.7285      2.00000
    147      -5.6480      2.00000
    148      -5.5790      2.00000
    149      -5.5159      2.00000
    150      -5.5059      2.00000
    151      -5.4737      2.00000
    152      -5.4463      2.00000
    153      -5.4329      2.00000
    154      -5.4118      2.00000
    155      -5.3861      2.00000
    156      -5.3519      2.00000
    157      -5.3415      2.00000
    158      -5.3038      2.00000
    159      -5.2749      2.00000
    160      -5.2319      2.00000
    161      -5.2122      2.00000
    162      -5.1968      2.00000
    163      -5.1868      2.00000
    164      -5.1761      2.00000
    165      -5.1248      2.00000
    166      -5.1048      2.00000
    167      -5.0738      2.00000
    168      -5.0376      2.00000
    169      -4.9976      2.00000
    170      -4.9850      2.00000
    171      -4.9585      2.00000
    172      -4.9323      2.00000
    173      -4.9132      2.00000
    174      -4.8968      2.00000
    175      -4.8715      2.00000
    176      -4.8474      2.00000
    177      -4.8338      2.00000
    178      -4.8177      2.00000
    179      -4.7848      2.00000
    180      -4.7450      2.00000
    181      -4.7173      2.00000
    182      -4.6930      2.00000
    183      -4.6654      2.00000
    184      -4.6575      2.00000
    185      -4.6364      2.00000
    186      -4.6166      2.00000
    187      -4.6033      2.00000
    188      -4.5872      2.00000
    189      -4.5796      2.00000
    190      -4.5214      2.00000
    191      -4.5081      2.00000
    192      -4.4956      2.00000
    193      -4.4694      2.00000
    194      -4.4463      2.00000
    195      -4.4108      2.00000
    196      -4.4007      2.00000
    197      -4.3780      2.00000
    198      -4.3621      2.00000
    199      -4.3063      2.00000
    200      -4.2927      2.00000
    201      -4.2731      2.00000
    202      -4.2410      2.00000
    203      -4.2296      2.00000
    204      -4.2111      2.00000
    205      -4.2010      2.00000
    206      -4.1886      2.00000
    207      -4.1475      2.00000
    208      -4.1311      2.00000
    209      -4.0955      2.00000
    210      -4.0846      2.00000
    211      -4.0762      2.00000
    212      -4.0181      2.00000
    213      -3.9797      2.00000
    214      -3.9567      2.00000
    215      -3.9274      2.00000
    216      -3.9071      2.00000
    217      -3.8921      2.00000
    218      -3.8747      2.00000
    219      -3.8590      2.00000
    220      -3.8424      2.00000
    221      -3.8133      2.00000
    222      -3.7344      2.00000
    223      -3.7260      2.00000
    224      -3.7121      2.00000
    225      -3.7016      2.00000
    226      -3.6853      2.00000
    227      -3.6645      2.00000
    228      -3.6425      2.00000
    229      -3.6150      2.00000
    230      -3.6094      2.00000
    231      -3.5887      2.00000
    232      -3.5641      2.00000
    233      -3.5108      2.00000
    234      -3.5077      2.00000
    235      -3.4817      2.00000
    236      -3.4651      2.00000
    237      -3.4588      2.00000
    238      -3.4443      2.00000
    239      -3.4314      2.00000
    240      -3.3985      2.00000
    241      -3.3667      2.00000
    242      -3.3471      2.00000
    243      -3.3199      2.00000
    244      -3.2933      2.00000
    245      -3.2685      2.00000
    246      -3.2474      2.00000
    247      -3.2242      2.00000
    248      -3.2175      2.00000
    249      -3.1703      2.00000
    250      -3.1501      2.00000
    251      -3.1334      2.00000
    252      -3.1252      2.00000
    253      -3.1104      2.00000
    254      -3.0736      2.00000
    255      -3.0488      2.00000
    256      -3.0440      2.00000
    257      -3.0337      2.00000
    258      -3.0267      2.00000
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    260      -2.9721      2.00000
    261      -2.9595      2.00000
    262      -2.9485      2.00000
    263      -2.9106      2.00000
    264      -2.9012      2.00000
    265      -2.8278      2.00000
    266      -2.7910      2.00000
    267      -2.7719      2.00000
    268      -2.7600      2.00000
    269      -2.7414      2.00000
    270      -2.7141      2.00000
    271      -2.6994      2.00000
    272      -2.6460      2.00000
    273      -2.6292      2.00000
    274      -2.6004      2.00000
    275      -2.5540      2.00001
    276      -2.5362      2.00001
    277      -2.5122      2.00003
    278      -2.4706      2.00009
    279      -2.3526      2.00199
    280      -2.0159      2.00380
    281       2.7249     -0.00000
    282       3.0683     -0.00000
    283       3.6558      0.00000
    284       4.1051      0.00000
    285       4.3361      0.00000
    286       4.3608      0.00000
    287       4.4861      0.00000
    288       4.6234      0.00000
    289       4.7197      0.00000
    290       4.8759      0.00000
    291       4.9908      0.00000
    292       5.0560      0.00000
    293       5.1064      0.00000
    294       5.2376      0.00000
    295       5.2554      0.00000
    296       5.3514      0.00000
    297       5.3914      0.00000
    298       5.4040      0.00000
    299       5.5510      0.00000
    300       5.5636      0.00000
    301       5.6215      0.00000
    302       5.7173      0.00000
    303       5.7968      0.00000
    304       5.8660      0.00000
    305       5.8825      0.00000
    306       5.9468      0.00000
    307       6.0472      0.00000
    308       6.0991      0.00000
    309       6.1652      0.00000
    310       6.1816      0.00000
    311       6.2148      0.00000
    312       6.2644      0.00000
    313       6.3399      0.00000
    314       6.3551      0.00000
    315       6.3734      0.00000
    316       6.4157      0.00000
    317       6.4482      0.00000
    318       6.4941      0.00000
    319       6.5329      0.00000
    320       6.5431      0.00000
    321       6.5756      0.00000
    322       6.6006      0.00000
    323       6.6241      0.00000
    324       6.6488      0.00000
    325       6.6920      0.00000
    326       6.7187      0.00000
    327       6.7497      0.00000
    328       6.7982      0.00000
    329       6.8198      0.00000
    330       6.8452      0.00000
    331       6.8858      0.00000
    332       6.9108      0.00000
    333       6.9405      0.00000
    334       6.9702      0.00000
    335       6.9874      0.00000
    336       7.0217      0.00000
    337       7.0701      0.00000
    338       7.0820      0.00000
    339       7.1504      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1298      2.00000
      2     -21.7109      2.00000
      3     -21.6653      2.00000
      4     -21.5958      2.00000
      5     -21.5222      2.00000
      6     -21.4430      2.00000
      7     -21.3812      2.00000
      8     -21.3431      2.00000
      9     -21.3345      2.00000
     10     -21.3019      2.00000
     11     -21.2749      2.00000
     12     -21.2721      2.00000
     13     -21.2468      2.00000
     14     -21.2235      2.00000
     15     -21.1783      2.00000
     16     -21.1494      2.00000
     17     -21.0072      2.00000
     18     -20.9855      2.00000
     19     -20.8586      2.00000
     20     -20.8195      2.00000
     21     -20.7836      2.00000
     22     -20.7145      2.00000
     23     -20.6489      2.00000
     24     -20.5993      2.00000
     25     -20.5868      2.00000
     26     -20.5167      2.00000
     27     -20.5043      2.00000
     28     -20.4566      2.00000
     29     -20.4043      2.00000
     30     -20.3655      2.00000
     31     -20.2686      2.00000
     32     -20.2537      2.00000
     33     -20.2341      2.00000
     34     -20.2209      2.00000
     35     -20.1651      2.00000
     36     -20.1524      2.00000
     37     -20.0852      2.00000
     38     -20.0707      2.00000
     39     -20.0183      2.00000
     40     -19.9822      2.00000
     41     -19.9770      2.00000
     42     -19.9615      2.00000
     43     -19.9337      2.00000
     44     -19.9152      2.00000
     45     -19.8893      2.00000
     46     -19.8798      2.00000
     47     -19.8622      2.00000
     48     -19.8363      2.00000
     49     -19.8304      2.00000
     50     -19.8119      2.00000
     51     -19.8042      2.00000
     52     -19.7943      2.00000
     53     -19.7884      2.00000
     54     -19.7811      2.00000
     55     -19.7685      2.00000
     56     -19.7552      2.00000
     57     -19.7522      2.00000
     58     -19.7417      2.00000
     59     -19.7240      2.00000
     60     -19.7146      2.00000
     61     -19.7045      2.00000
     62     -19.6976      2.00000
     63     -19.6847      2.00000
     64     -19.6339      2.00000
     65     -19.6233      2.00000
     66     -19.6115      2.00000
     67     -19.6098      2.00000
     68     -19.5408      2.00000
     69     -19.3889      2.00000
     70     -19.3166      2.00000
     71     -11.3748      2.00000
     72     -11.2748      2.00000
     73     -11.0232      2.00000
     74     -10.9024      2.00000
     75     -10.8743      2.00000
     76     -10.6794      2.00000
     77     -10.6110      2.00000
     78     -10.5970      2.00000
     79     -10.4869      2.00000
     80     -10.4619      2.00000
     81     -10.4406      2.00000
     82     -10.4251      2.00000
     83     -10.3823      2.00000
     84     -10.1771      2.00000
     85      -9.8997      2.00000
     86      -9.8440      2.00000
     87      -9.8020      2.00000
     88      -9.6014      2.00000
     89      -9.3626      2.00000
     90      -9.2401      2.00000
     91      -9.2149      2.00000
     92      -9.1006      2.00000
     93      -9.0792      2.00000
     94      -9.0600      2.00000
     95      -9.0244      2.00000
     96      -9.0004      2.00000
     97      -8.9238      2.00000
     98      -8.8479      2.00000
     99      -8.7772      2.00000
    100      -8.7457      2.00000
    101      -8.6959      2.00000
    102      -8.5503      2.00000
    103      -8.3955      2.00000
    104      -8.3242      2.00000
    105      -8.2845      2.00000
    106      -8.1612      2.00000
    107      -8.1130      2.00000
    108      -8.0937      2.00000
    109      -8.0806      2.00000
    110      -8.0713      2.00000
    111      -8.0196      2.00000
    112      -7.9816      2.00000
    113      -7.9504      2.00000
    114      -7.9294      2.00000
    115      -7.9049      2.00000
    116      -7.8948      2.00000
    117      -7.8599      2.00000
    118      -7.8356      2.00000
    119      -7.7777      2.00000
    120      -7.7578      2.00000
    121      -7.6998      2.00000
    122      -7.6711      2.00000
    123      -7.6689      2.00000
    124      -7.6356      2.00000
    125      -7.6032      2.00000
    126      -7.5872      2.00000
    127      -7.5784      2.00000
    128      -7.5589      2.00000
    129      -7.5021      2.00000
    130      -7.4836      2.00000
    131      -7.4632      2.00000
    132      -7.4356      2.00000
    133      -7.4233      2.00000
    134      -7.3521      2.00000
    135      -7.3454      2.00000
    136      -7.3266      2.00000
    137      -7.2831      2.00000
    138      -7.1800      2.00000
    139      -6.8867      2.00000
    140      -6.8033      2.00000
    141      -6.6673      2.00000
    142      -6.3491      2.00000
    143      -5.8978      2.00000
    144      -5.8035      2.00000
    145      -5.7857      2.00000
    146      -5.7573      2.00000
    147      -5.6516      2.00000
    148      -5.5942      2.00000
    149      -5.5620      2.00000
    150      -5.5130      2.00000
    151      -5.4744      2.00000
    152      -5.4557      2.00000
    153      -5.4405      2.00000
    154      -5.4128      2.00000
    155      -5.3367      2.00000
    156      -5.3214      2.00000
    157      -5.2878      2.00000
    158      -5.2659      2.00000
    159      -5.2618      2.00000
    160      -5.2307      2.00000
    161      -5.2150      2.00000
    162      -5.1791      2.00000
    163      -5.1364      2.00000
    164      -5.1187      2.00000
    165      -5.1019      2.00000
    166      -5.0942      2.00000
    167      -5.0755      2.00000
    168      -5.0607      2.00000
    169      -5.0393      2.00000
    170      -5.0034      2.00000
    171      -4.9983      2.00000
    172      -4.9710      2.00000
    173      -4.9577      2.00000
    174      -4.9415      2.00000
    175      -4.8926      2.00000
    176      -4.8902      2.00000
    177      -4.8434      2.00000
    178      -4.8323      2.00000
    179      -4.7656      2.00000
    180      -4.7427      2.00000
    181      -4.7338      2.00000
    182      -4.7164      2.00000
    183      -4.6691      2.00000
    184      -4.6653      2.00000
    185      -4.6330      2.00000
    186      -4.6282      2.00000
    187      -4.6006      2.00000
    188      -4.5673      2.00000
    189      -4.5405      2.00000
    190      -4.5247      2.00000
    191      -4.4992      2.00000
    192      -4.4701      2.00000
    193      -4.4456      2.00000
    194      -4.4224      2.00000
    195      -4.3900      2.00000
    196      -4.3592      2.00000
    197      -4.3560      2.00000
    198      -4.3195      2.00000
    199      -4.3002      2.00000
    200      -4.2824      2.00000
    201      -4.2516      2.00000
    202      -4.2310      2.00000
    203      -4.2093      2.00000
    204      -4.1950      2.00000
    205      -4.1655      2.00000
    206      -4.1348      2.00000
    207      -4.1261      2.00000
    208      -4.0960      2.00000
    209      -4.0696      2.00000
    210      -4.0606      2.00000
    211      -4.0406      2.00000
    212      -4.0269      2.00000
    213      -4.0088      2.00000
    214      -3.9776      2.00000
    215      -3.9625      2.00000
    216      -3.9397      2.00000
    217      -3.9205      2.00000
    218      -3.8809      2.00000
    219      -3.8706      2.00000
    220      -3.8522      2.00000
    221      -3.8397      2.00000
    222      -3.8166      2.00000
    223      -3.7816      2.00000
    224      -3.7632      2.00000
    225      -3.7171      2.00000
    226      -3.7040      2.00000
    227      -3.6878      2.00000
    228      -3.6577      2.00000
    229      -3.6493      2.00000
    230      -3.6207      2.00000
    231      -3.6112      2.00000
    232      -3.5839      2.00000
    233      -3.5740      2.00000
    234      -3.5332      2.00000
    235      -3.5063      2.00000
    236      -3.4991      2.00000
    237      -3.4732      2.00000
    238      -3.4464      2.00000
    239      -3.3981      2.00000
    240      -3.3499      2.00000
    241      -3.3335      2.00000
    242      -3.3203      2.00000
    243      -3.2743      2.00000
    244      -3.2588      2.00000
    245      -3.2465      2.00000
    246      -3.2352      2.00000
    247      -3.1886      2.00000
    248      -3.1831      2.00000
    249      -3.1547      2.00000
    250      -3.1414      2.00000
    251      -3.1287      2.00000
    252      -3.1056      2.00000
    253      -3.0961      2.00000
    254      -3.0948      2.00000
    255      -3.0536      2.00000
    256      -3.0498      2.00000
    257      -3.0201      2.00000
    258      -3.0186      2.00000
    259      -2.9916      2.00000
    260      -2.9794      2.00000
    261      -2.9513      2.00000
    262      -2.9165      2.00000
    263      -2.8877      2.00000
    264      -2.8637      2.00000
    265      -2.8500      2.00000
    266      -2.8216      2.00000
    267      -2.8125      2.00000
    268      -2.7612      2.00000
    269      -2.7115      2.00000
    270      -2.6988      2.00000
    271      -2.6901      2.00000
    272      -2.6791      2.00000
    273      -2.6351      2.00000
    274      -2.6151      2.00000
    275      -2.5849      2.00000
    276      -2.5718      2.00000
    277      -2.5241      2.00002
    278      -2.5154      2.00002
    279      -2.3566      2.00181
    280      -2.0118      1.99482
    281       3.0114     -0.00000
    282       3.4949      0.00000
    283       3.5706      0.00000
    284       3.8253      0.00000
    285       4.0573      0.00000
    286       4.1888      0.00000
    287       4.5121      0.00000
    288       4.6259      0.00000
    289       4.6824      0.00000
    290       4.7325      0.00000
    291       4.8576      0.00000
    292       4.8847      0.00000
    293       5.0714      0.00000
    294       5.1564      0.00000
    295       5.2264      0.00000
    296       5.3798      0.00000
    297       5.4529      0.00000
    298       5.5575      0.00000
    299       5.5938      0.00000
    300       5.6463      0.00000
    301       5.7349      0.00000
    302       5.7459      0.00000
    303       5.8376      0.00000
    304       5.9176      0.00000
    305       5.9585      0.00000
    306       5.9792      0.00000
    307       6.0285      0.00000
    308       6.0902      0.00000
    309       6.1120      0.00000
    310       6.1674      0.00000
    311       6.2143      0.00000
    312       6.2540      0.00000
    313       6.2807      0.00000
    314       6.3704      0.00000
    315       6.4124      0.00000
    316       6.4563      0.00000
    317       6.4686      0.00000
    318       6.5283      0.00000
    319       6.5458      0.00000
    320       6.5669      0.00000
    321       6.6261      0.00000
    322       6.6535      0.00000
    323       6.6885      0.00000
    324       6.7093      0.00000
    325       6.7436      0.00000
    326       6.7838      0.00000
    327       6.7989      0.00000
    328       6.8176      0.00000
    329       6.8370      0.00000
    330       6.8654      0.00000
    331       6.8723      0.00000
    332       6.9050      0.00000
    333       6.9364      0.00000
    334       6.9565      0.00000
    335       6.9723      0.00000
    336       6.9997      0.00000
    337       7.0358      0.00000
    338       7.0604      0.00000
    339       7.1217      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.1375      2.00000
      2     -21.6915      2.00000
      3     -21.6440      2.00000
      4     -21.5726      2.00000
      5     -21.5037      2.00000
      6     -21.4803      2.00000
      7     -21.4208      2.00000
      8     -21.3531      2.00000
      9     -21.3081      2.00000
     10     -21.2971      2.00000
     11     -21.2784      2.00000
     12     -21.2626      2.00000
     13     -21.2473      2.00000
     14     -21.2250      2.00000
     15     -21.2155      2.00000
     16     -21.1938      2.00000
     17     -21.0503      2.00000
     18     -20.9080      2.00000
     19     -20.8898      2.00000
     20     -20.7891      2.00000
     21     -20.7327      2.00000
     22     -20.7006      2.00000
     23     -20.6254      2.00000
     24     -20.5930      2.00000
     25     -20.5576      2.00000
     26     -20.5367      2.00000
     27     -20.5171      2.00000
     28     -20.5043      2.00000
     29     -20.4214      2.00000
     30     -20.3645      2.00000
     31     -20.3097      2.00000
     32     -20.2754      2.00000
     33     -20.2595      2.00000
     34     -20.2263      2.00000
     35     -20.1782      2.00000
     36     -20.1272      2.00000
     37     -20.0672      2.00000
     38     -20.0332      2.00000
     39     -20.0121      2.00000
     40     -20.0009      2.00000
     41     -19.9847      2.00000
     42     -19.9405      2.00000
     43     -19.9231      2.00000
     44     -19.9076      2.00000
     45     -19.8887      2.00000
     46     -19.8602      2.00000
     47     -19.8546      2.00000
     48     -19.8385      2.00000
     49     -19.8195      2.00000
     50     -19.8069      2.00000
     51     -19.8030      2.00000
     52     -19.7920      2.00000
     53     -19.7837      2.00000
     54     -19.7773      2.00000
     55     -19.7609      2.00000
     56     -19.7486      2.00000
     57     -19.7369      2.00000
     58     -19.7134      2.00000
     59     -19.7071      2.00000
     60     -19.7002      2.00000
     61     -19.6905      2.00000
     62     -19.6814      2.00000
     63     -19.6787      2.00000
     64     -19.6749      2.00000
     65     -19.6555      2.00000
     66     -19.6520      2.00000
     67     -19.6281      2.00000
     68     -19.5932      2.00000
     69     -19.3800      2.00000
     70     -19.3165      2.00000
     71     -11.3931      2.00000
     72     -11.3302      2.00000
     73     -11.0729      2.00000
     74     -10.9665      2.00000
     75     -10.7122      2.00000
     76     -10.6023      2.00000
     77     -10.5267      2.00000
     78     -10.5158      2.00000
     79     -10.4966      2.00000
     80     -10.4775      2.00000
     81     -10.4470      2.00000
     82     -10.4073      2.00000
     83     -10.3690      2.00000
     84     -10.3039      2.00000
     85      -9.9907      2.00000
     86      -9.9662      2.00000
     87      -9.7262      2.00000
     88      -9.6256      2.00000
     89      -9.2675      2.00000
     90      -9.1797      2.00000
     91      -9.1555      2.00000
     92      -9.1320      2.00000
     93      -9.1126      2.00000
     94      -9.0784      2.00000
     95      -9.0645      2.00000
     96      -9.0389      2.00000
     97      -8.8629      2.00000
     98      -8.7732      2.00000
     99      -8.7300      2.00000
    100      -8.5923      2.00000
    101      -8.5390      2.00000
    102      -8.5125      2.00000
    103      -8.4789      2.00000
    104      -8.4486      2.00000
    105      -8.3548      2.00000
    106      -8.3069      2.00000
    107      -8.2282      2.00000
    108      -8.1847      2.00000
    109      -8.1703      2.00000
    110      -8.0858      2.00000
    111      -8.0354      2.00000
    112      -8.0169      2.00000
    113      -7.9343      2.00000
    114      -7.9114      2.00000
    115      -7.8873      2.00000
    116      -7.8505      2.00000
    117      -7.8391      2.00000
    118      -7.7867      2.00000
    119      -7.7738      2.00000
    120      -7.7520      2.00000
    121      -7.7120      2.00000
    122      -7.6959      2.00000
    123      -7.6607      2.00000
    124      -7.6246      2.00000
    125      -7.6077      2.00000
    126      -7.6011      2.00000
    127      -7.5698      2.00000
    128      -7.5408      2.00000
    129      -7.5326      2.00000
    130      -7.4991      2.00000
    131      -7.4917      2.00000
    132      -7.4566      2.00000
    133      -7.4120      2.00000
    134      -7.3831      2.00000
    135      -7.3585      2.00000
    136      -7.2713      2.00000
    137      -7.2631      2.00000
    138      -7.1496      2.00000
    139      -6.8717      2.00000
    140      -6.8336      2.00000
    141      -6.6842      2.00000
    142      -6.2994      2.00000
    143      -5.9217      2.00000
    144      -5.7939      2.00000
    145      -5.6724      2.00000
    146      -5.5985      2.00000
    147      -5.5800      2.00000
    148      -5.5770      2.00000
    149      -5.5414      2.00000
    150      -5.5228      2.00000
    151      -5.4800      2.00000
    152      -5.4562      2.00000
    153      -5.4233      2.00000
    154      -5.4080      2.00000
    155      -5.3881      2.00000
    156      -5.3708      2.00000
    157      -5.3501      2.00000
    158      -5.3168      2.00000
    159      -5.2575      2.00000
    160      -5.2204      2.00000
    161      -5.1970      2.00000
    162      -5.1509      2.00000
    163      -5.1356      2.00000
    164      -5.1247      2.00000
    165      -5.1125      2.00000
    166      -5.0959      2.00000
    167      -5.0695      2.00000
    168      -5.0283      2.00000
    169      -5.0053      2.00000
    170      -4.9973      2.00000
    171      -4.9864      2.00000
    172      -4.9650      2.00000
    173      -4.9460      2.00000
    174      -4.9133      2.00000
    175      -4.8863      2.00000
    176      -4.8731      2.00000
    177      -4.8346      2.00000
    178      -4.8036      2.00000
    179      -4.7800      2.00000
    180      -4.7744      2.00000
    181      -4.7698      2.00000
    182      -4.7166      2.00000
    183      -4.7064      2.00000
    184      -4.6825      2.00000
    185      -4.6698      2.00000
    186      -4.6323      2.00000
    187      -4.6094      2.00000
    188      -4.5825      2.00000
    189      -4.5731      2.00000
    190      -4.5317      2.00000
    191      -4.5183      2.00000
    192      -4.4921      2.00000
    193      -4.4736      2.00000
    194      -4.4622      2.00000
    195      -4.4370      2.00000
    196      -4.4227      2.00000
    197      -4.3804      2.00000
    198      -4.3611      2.00000
    199      -4.2990      2.00000
    200      -4.2659      2.00000
    201      -4.2152      2.00000
    202      -4.2044      2.00000
    203      -4.1886      2.00000
    204      -4.1676      2.00000
    205      -4.1577      2.00000
    206      -4.1352      2.00000
    207      -4.1077      2.00000
    208      -4.0980      2.00000
    209      -4.0735      2.00000
    210      -4.0558      2.00000
    211      -4.0338      2.00000
    212      -4.0059      2.00000
    213      -3.9971      2.00000
    214      -3.9813      2.00000
    215      -3.9515      2.00000
    216      -3.9382      2.00000
    217      -3.9154      2.00000
    218      -3.9003      2.00000
    219      -3.8622      2.00000
    220      -3.8545      2.00000
    221      -3.8091      2.00000
    222      -3.7831      2.00000
    223      -3.7593      2.00000
    224      -3.7550      2.00000
    225      -3.7348      2.00000
    226      -3.7272      2.00000
    227      -3.6760      2.00000
    228      -3.6574      2.00000
    229      -3.6389      2.00000
    230      -3.6068      2.00000
    231      -3.5817      2.00000
    232      -3.5530      2.00000
    233      -3.5448      2.00000
    234      -3.5109      2.00000
    235      -3.4872      2.00000
    236      -3.4603      2.00000
    237      -3.4435      2.00000
    238      -3.4276      2.00000
    239      -3.4203      2.00000
    240      -3.3397      2.00000
    241      -3.3204      2.00000
    242      -3.2866      2.00000
    243      -3.2831      2.00000
    244      -3.2666      2.00000
    245      -3.2646      2.00000
    246      -3.2540      2.00000
    247      -3.2240      2.00000
    248      -3.2011      2.00000
    249      -3.1926      2.00000
    250      -3.1613      2.00000
    251      -3.1521      2.00000
    252      -3.1435      2.00000
    253      -3.1157      2.00000
    254      -3.1118      2.00000
    255      -3.0827      2.00000
    256      -3.0419      2.00000
    257      -3.0339      2.00000
    258      -3.0215      2.00000
    259      -2.9916      2.00000
    260      -2.9695      2.00000
    261      -2.9524      2.00000
    262      -2.9466      2.00000
    263      -2.9197      2.00000
    264      -2.8886      2.00000
    265      -2.8780      2.00000
    266      -2.8096      2.00000
    267      -2.7639      2.00000
    268      -2.7389      2.00000
    269      -2.7223      2.00000
    270      -2.7110      2.00000
    271      -2.6907      2.00000
    272      -2.6763      2.00000
    273      -2.6601      2.00000
    274      -2.6094      2.00000
    275      -2.5762      2.00000
    276      -2.5244      2.00002
    277      -2.5173      2.00002
    278      -2.4899      2.00005
    279      -2.3824      2.00098
    280      -2.0153      2.00250
    281       3.2174     -0.00000
    282       3.4165     -0.00000
    283       3.5494      0.00000
    284       3.5820      0.00000
    285       4.1027      0.00000
    286       4.1810      0.00000
    287       4.5029      0.00000
    288       4.6146      0.00000
    289       4.6448      0.00000
    290       4.6765      0.00000
    291       4.8526      0.00000
    292       4.9820      0.00000
    293       5.1116      0.00000
    294       5.1546      0.00000
    295       5.3183      0.00000
    296       5.3522      0.00000
    297       5.5581      0.00000
    298       5.5684      0.00000
    299       5.5951      0.00000
    300       5.6568      0.00000
    301       5.7132      0.00000
    302       5.7347      0.00000
    303       5.7781      0.00000
    304       5.8349      0.00000
    305       5.8583      0.00000
    306       5.9464      0.00000
    307       6.0340      0.00000
    308       6.1019      0.00000
    309       6.1381      0.00000
    310       6.1939      0.00000
    311       6.2251      0.00000
    312       6.2711      0.00000
    313       6.3083      0.00000
    314       6.3793      0.00000
    315       6.4169      0.00000
    316       6.4415      0.00000
    317       6.4663      0.00000
    318       6.5148      0.00000
    319       6.5238      0.00000
    320       6.5496      0.00000
    321       6.5941      0.00000
    322       6.6298      0.00000
    323       6.6464      0.00000
    324       6.6835      0.00000
    325       6.7077      0.00000
    326       6.7507      0.00000
    327       6.8076      0.00000
    328       6.8239      0.00000
    329       6.8514      0.00000
    330       6.8805      0.00000
    331       6.9145      0.00000
    332       6.9396      0.00000
    333       6.9520      0.00000
    334       6.9748      0.00000
    335       7.0337      0.00000
    336       7.0766      0.00000
    337       7.0896      0.00000
    338       7.1279      0.00000
    339       7.1559      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.1193      2.00000
      2     -21.6386      2.00000
      3     -21.5891      2.00000
      4     -21.5438      2.00000
      5     -21.5384      2.00000
      6     -21.4934      2.00000
      7     -21.4576      2.00000
      8     -21.4493      2.00000
      9     -21.4337      2.00000
     10     -21.3646      2.00000
     11     -21.3246      2.00000
     12     -21.2889      2.00000
     13     -21.2192      2.00000
     14     -21.1702      2.00000
     15     -21.1067      2.00000
     16     -21.1042      2.00000
     17     -20.9943      2.00000
     18     -20.9470      2.00000
     19     -20.9015      2.00000
     20     -20.8180      2.00000
     21     -20.8101      2.00000
     22     -20.7330      2.00000
     23     -20.6902      2.00000
     24     -20.5805      2.00000
     25     -20.5687      2.00000
     26     -20.5574      2.00000
     27     -20.4274      2.00000
     28     -20.3837      2.00000
     29     -20.3768      2.00000
     30     -20.3338      2.00000
     31     -20.2877      2.00000
     32     -20.2552      2.00000
     33     -20.1954      2.00000
     34     -20.1386      2.00000
     35     -20.1264      2.00000
     36     -20.1015      2.00000
     37     -20.0889      2.00000
     38     -20.0804      2.00000
     39     -20.0602      2.00000
     40     -20.0410      2.00000
     41     -20.0152      2.00000
     42     -19.9515      2.00000
     43     -19.9459      2.00000
     44     -19.9168      2.00000
     45     -19.8897      2.00000
     46     -19.8646      2.00000
     47     -19.8608      2.00000
     48     -19.8368      2.00000
     49     -19.8248      2.00000
     50     -19.8025      2.00000
     51     -19.7940      2.00000
     52     -19.7929      2.00000
     53     -19.7887      2.00000
     54     -19.7807      2.00000
     55     -19.7729      2.00000
     56     -19.7568      2.00000
     57     -19.7483      2.00000
     58     -19.7391      2.00000
     59     -19.7321      2.00000
     60     -19.7211      2.00000
     61     -19.6946      2.00000
     62     -19.6844      2.00000
     63     -19.6767      2.00000
     64     -19.6686      2.00000
     65     -19.6537      2.00000
     66     -19.6478      2.00000
     67     -19.6395      2.00000
     68     -19.5889      2.00000
     69     -19.3769      2.00000
     70     -19.3156      2.00000
     71     -11.1956      2.00000
     72     -11.0934      2.00000
     73     -11.0344      2.00000
     74     -10.9912      2.00000
     75     -10.9531      2.00000
     76     -10.7633      2.00000
     77     -10.7260      2.00000
     78     -10.6856      2.00000
     79     -10.5909      2.00000
     80     -10.5450      2.00000
     81     -10.3796      2.00000
     82     -10.3284      2.00000
     83     -10.2446      2.00000
     84     -10.1959      2.00000
     85      -9.8895      2.00000
     86      -9.8461      2.00000
     87      -9.7260      2.00000
     88      -9.6199      2.00000
     89      -9.3903      2.00000
     90      -9.3376      2.00000
     91      -9.3165      2.00000
     92      -9.1446      2.00000
     93      -8.9999      2.00000
     94      -8.9893      2.00000
     95      -8.9583      2.00000
     96      -8.8936      2.00000
     97      -8.8124      2.00000
     98      -8.7376      2.00000
     99      -8.6841      2.00000
    100      -8.6745      2.00000
    101      -8.6096      2.00000
    102      -8.5182      2.00000
    103      -8.5021      2.00000
    104      -8.4885      2.00000
    105      -8.3986      2.00000
    106      -8.3669      2.00000
    107      -8.2988      2.00000
    108      -8.2164      2.00000
    109      -8.1498      2.00000
    110      -8.0315      2.00000
    111      -7.9997      2.00000
    112      -7.9817      2.00000
    113      -7.9769      2.00000
    114      -7.8866      2.00000
    115      -7.8419      2.00000
    116      -7.8214      2.00000
    117      -7.8081      2.00000
    118      -7.7685      2.00000
    119      -7.7641      2.00000
    120      -7.7331      2.00000
    121      -7.7191      2.00000
    122      -7.6907      2.00000
    123      -7.6801      2.00000
    124      -7.6380      2.00000
    125      -7.6263      2.00000
    126      -7.6062      2.00000
    127      -7.5750      2.00000
    128      -7.5697      2.00000
    129      -7.5325      2.00000
    130      -7.5059      2.00000
    131      -7.4689      2.00000
    132      -7.4618      2.00000
    133      -7.4036      2.00000
    134      -7.3952      2.00000
    135      -7.3527      2.00000
    136      -7.3422      2.00000
    137      -7.2653      2.00000
    138      -7.1835      2.00000
    139      -6.8594      2.00000
    140      -6.8022      2.00000
    141      -6.6797      2.00000
    142      -6.3499      2.00000
    143      -5.8572      2.00000
    144      -5.8028      2.00000
    145      -5.6460      2.00000
    146      -5.6346      2.00000
    147      -5.6257      2.00000
    148      -5.5826      2.00000
    149      -5.5652      2.00000
    150      -5.4957      2.00000
    151      -5.4574      2.00000
    152      -5.4429      2.00000
    153      -5.3981      2.00000
    154      -5.3890      2.00000
    155      -5.3612      2.00000
    156      -5.3565      2.00000
    157      -5.3284      2.00000
    158      -5.2619      2.00000
    159      -5.2332      2.00000
    160      -5.2204      2.00000
    161      -5.2106      2.00000
    162      -5.1955      2.00000
    163      -5.1809      2.00000
    164      -5.1362      2.00000
    165      -5.1283      2.00000
    166      -5.1109      2.00000
    167      -5.0793      2.00000
    168      -5.0588      2.00000
    169      -5.0380      2.00000
    170      -5.0187      2.00000
    171      -4.9779      2.00000
    172      -4.9689      2.00000
    173      -4.9306      2.00000
    174      -4.9075      2.00000
    175      -4.8610      2.00000
    176      -4.8511      2.00000
    177      -4.8201      2.00000
    178      -4.8056      2.00000
    179      -4.7915      2.00000
    180      -4.7763      2.00000
    181      -4.7339      2.00000
    182      -4.7314      2.00000
    183      -4.7108      2.00000
    184      -4.7019      2.00000
    185      -4.6867      2.00000
    186      -4.6445      2.00000
    187      -4.6336      2.00000
    188      -4.6048      2.00000
    189      -4.6031      2.00000
    190      -4.5340      2.00000
    191      -4.5238      2.00000
    192      -4.4950      2.00000
    193      -4.4738      2.00000
    194      -4.4366      2.00000
    195      -4.3837      2.00000
    196      -4.3723      2.00000
    197      -4.3241      2.00000
    198      -4.2883      2.00000
    199      -4.2754      2.00000
    200      -4.2556      2.00000
    201      -4.2008      2.00000
    202      -4.1840      2.00000
    203      -4.1724      2.00000
    204      -4.1588      2.00000
    205      -4.1395      2.00000
    206      -4.1333      2.00000
    207      -4.1071      2.00000
    208      -4.0859      2.00000
    209      -4.0725      2.00000
    210      -4.0373      2.00000
    211      -4.0319      2.00000
    212      -4.0194      2.00000
    213      -3.9791      2.00000
    214      -3.9544      2.00000
    215      -3.9412      2.00000
    216      -3.9336      2.00000
    217      -3.9080      2.00000
    218      -3.8915      2.00000
    219      -3.8660      2.00000
    220      -3.8500      2.00000
    221      -3.8342      2.00000
    222      -3.8266      2.00000
    223      -3.7924      2.00000
    224      -3.7843      2.00000
    225      -3.7689      2.00000
    226      -3.7477      2.00000
    227      -3.7271      2.00000
    228      -3.6951      2.00000
    229      -3.6670      2.00000
    230      -3.6633      2.00000
    231      -3.6091      2.00000
    232      -3.5972      2.00000
    233      -3.5797      2.00000
    234      -3.5245      2.00000
    235      -3.5097      2.00000
    236      -3.4831      2.00000
    237      -3.4529      2.00000
    238      -3.3958      2.00000
    239      -3.3812      2.00000
    240      -3.3710      2.00000
    241      -3.3524      2.00000
    242      -3.3298      2.00000
    243      -3.3214      2.00000
    244      -3.2633      2.00000
    245      -3.2423      2.00000
    246      -3.2308      2.00000
    247      -3.2049      2.00000
    248      -3.1642      2.00000
    249      -3.1470      2.00000
    250      -3.1307      2.00000
    251      -3.1058      2.00000
    252      -3.0969      2.00000
    253      -3.0786      2.00000
    254      -3.0530      2.00000
    255      -3.0486      2.00000
    256      -3.0365      2.00000
    257      -3.0274      2.00000
    258      -3.0065      2.00000
    259      -2.9796      2.00000
    260      -2.9724      2.00000
    261      -2.9622      2.00000
    262      -2.9308      2.00000
    263      -2.9082      2.00000
    264      -2.8820      2.00000
    265      -2.8332      2.00000
    266      -2.8197      2.00000
    267      -2.8002      2.00000
    268      -2.7800      2.00000
    269      -2.7629      2.00000
    270      -2.7105      2.00000
    271      -2.6943      2.00000
    272      -2.6667      2.00000
    273      -2.6278      2.00000
    274      -2.6120      2.00000
    275      -2.5896      2.00000
    276      -2.5810      2.00000
    277      -2.5593      2.00001
    278      -2.5397      2.00001
    279      -2.3838      2.00095
    280      -2.0110      1.99284
    281       3.4186     -0.00000
    282       3.7115      0.00000
    283       3.8981      0.00000
    284       3.9437      0.00000
    285       3.9850      0.00000
    286       4.0031      0.00000
    287       4.1985      0.00000
    288       4.2906      0.00000
    289       4.5180      0.00000
    290       4.5882      0.00000
    291       4.6885      0.00000
    292       4.7217      0.00000
    293       4.9610      0.00000
    294       5.0418      0.00000
    295       5.2005      0.00000
    296       5.2666      0.00000
    297       5.3697      0.00000
    298       5.4005      0.00000
    299       5.4629      0.00000
    300       5.5212      0.00000
    301       5.6046      0.00000
    302       5.7288      0.00000
    303       5.8747      0.00000
    304       5.9849      0.00000
    305       6.0677      0.00000
    306       6.1443      0.00000
    307       6.1772      0.00000
    308       6.2202      0.00000
    309       6.2558      0.00000
    310       6.3178      0.00000
    311       6.3797      0.00000
    312       6.3931      0.00000
    313       6.4179      0.00000
    314       6.4571      0.00000
    315       6.4962      0.00000
    316       6.5175      0.00000
    317       6.5546      0.00000
    318       6.5867      0.00000
    319       6.6020      0.00000
    320       6.6431      0.00000
    321       6.6510      0.00000
    322       6.7106      0.00000
    323       6.7387      0.00000
    324       6.7585      0.00000
    325       6.7935      0.00000
    326       6.8222      0.00000
    327       6.8524      0.00000
    328       6.8674      0.00000
    329       6.8925      0.00000
    330       6.9275      0.00000
    331       6.9330      0.00000
    332       6.9377      0.00000
    333       6.9698      0.00000
    334       6.9823      0.00000
    335       7.0097      0.00000
    336       7.0343      0.00000
    337       7.0751      0.00000
    338       7.1158      0.00000
    339       7.1810      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
 19.195  26.786  -0.002  -0.001  -0.001  -0.004  -0.002  -0.002
 26.786  37.383  -0.003  -0.002  -0.001  -0.005  -0.003  -0.003
 -0.002  -0.003   4.281  -0.000   0.000   7.984  -0.000   0.000
 -0.001  -0.002  -0.000   4.281  -0.000  -0.000   7.984  -0.000
 -0.001  -0.001   0.000  -0.000   4.281   0.000  -0.000   7.984
 -0.004  -0.005   7.984  -0.000   0.000  14.900  -0.001   0.000
 -0.002  -0.003  -0.000   7.984  -0.000  -0.001  14.899  -0.001
 -0.002  -0.003   0.000  -0.000   7.984   0.000  -0.001  14.900
 total augmentation occupancy for first ion, spin component:           1
 13.357  -7.078   0.200   0.008   0.074  -0.082  -0.005  -0.032
 -7.078   3.882  -0.118  -0.003  -0.042   0.047   0.003   0.019
  0.200  -0.118   5.979   0.058  -0.117  -1.968  -0.015   0.045
  0.008  -0.003   0.058   6.439   0.020  -0.015  -2.147  -0.009
  0.074  -0.042  -0.117   0.020   5.974   0.045  -0.009  -1.964
 -0.082   0.047  -1.968  -0.015   0.045   0.667   0.005  -0.017
 -0.005   0.003  -0.015  -2.147  -0.009   0.005   0.736   0.003
 -0.032   0.019   0.045  -0.009  -1.964  -0.017   0.003   0.666


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   483.59719   483.59719   483.59719
  Ewald   57483.87912 57439.93849-68885.06199     8.34156   309.29265  -154.15831
  Hartree 67574.44675 67196.34388-56735.83616    32.47923   303.57282   -43.45748
  E(xc)   -2611.13753 -2609.43736 -2610.82180     0.79399    -0.13834    -0.34026
  Local  ************************117730.97455   -16.96899  -614.97555   154.53843
  n-local  -803.84148  -795.03219  -780.06694    -9.00358    -0.87265    -4.39956
  augment   337.11077   331.32006   328.91277    -0.38736     0.24741     3.11804
  Kinetic 10558.82028 10466.39588 10426.72891    -7.90698     3.01391    46.91377
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -16.1068417    -24.9271270    -41.5734550      7.3478747      0.1402448      2.2146363
  in kB      -11.6008180    -17.9535547    -29.9429332      5.2922453      0.1010101      1.5950733
  external PRESSURE =     -19.8324353 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
 -----------------------------------------------------------------------------------------------
   0.492E+01 0.109E+02 0.738E+02   -.449E+01 -.101E+02 -.735E+02   -.439E+00 -.716E+00 -.113E+00   -.119E-02 -.519E-02 -.106E-01
   0.219E+01 0.774E+01 0.231E+03   -.234E+01 -.753E+01 -.231E+03   0.777E-01 -.272E+00 -.375E+00   0.248E-03 -.881E-03 -.758E-02
   0.393E+02 0.575E+02 -.457E+03   -.392E+02 -.583E+02 0.457E+03   -.235E-01 0.100E+01 -.555E-01   0.469E-02 -.136E-01 0.447E-01
   0.221E+01 -.922E+01 0.508E+03   -.254E+01 0.119E+02 -.509E+03   0.328E+00 -.269E+01 0.140E+01   0.651E-03 0.266E-03 -.112E-01
   0.188E+02 -.125E+01 -.743E+02   -.160E+02 0.219E+01 0.752E+02   -.303E+01 -.563E+00 -.145E+01   -.197E-01 -.652E-02 -.183E-01
   0.814E+01 0.272E+00 0.375E+03   -.795E+01 -.103E+00 -.375E+03   -.191E+00 -.154E+00 0.226E+00   -.559E-03 0.377E-03 -.734E-02
   -.121E+02 0.909E+01 -.214E+03   0.581E+01 -.641E+01 0.215E+03   0.635E+01 -.276E+01 -.127E+01   0.308E-01 0.225E-01 0.148E-01
   0.195E+00 0.691E-01 0.751E+02   -.304E+00 -.259E+00 -.748E+02   0.439E-02 -.346E-01 -.235E-01   0.437E-02 0.798E-02 -.144E-01
   -.417E+00 0.568E+01 0.228E+03   0.322E+00 -.532E+01 -.228E+03   0.779E-01 -.351E+00 -.307E+00   0.110E-02 0.877E-03 -.696E-02
   0.257E+02 -.595E+02 -.444E+03   -.266E+02 0.594E+02 0.444E+03   0.968E+00 0.163E+00 -.377E-02   0.810E-02 0.381E-02 0.310E-01
   0.299E+01 -.144E+02 0.509E+03   -.324E+01 0.170E+02 -.511E+03   0.244E+00 -.262E+01 0.155E+01   0.128E-02 0.127E-04 -.131E-01
   0.127E+02 0.379E+01 -.101E+03   -.121E+02 -.397E+01 0.100E+03   -.423E+00 0.123E+00 0.355E+00   -.214E-02 -.123E-02 0.160E-02
   0.661E+01 -.218E+01 0.374E+03   -.654E+01 0.217E+01 -.374E+03   -.787E-01 -.299E-01 0.310E+00   -.655E-03 -.278E-03 -.738E-02
   0.115E+01 0.125E+02 -.274E+03   -.298E+00 -.124E+02 0.274E+03   -.852E+00 -.119E+00 -.808E+00   0.179E-02 -.116E-01 0.495E-02
   -.407E+01 -.170E+01 0.807E+02   0.414E+01 0.127E+01 -.810E+02   -.398E-01 0.394E+00 0.178E+00   0.940E-03 -.327E-03 -.522E-02
   -.636E+01 0.636E+01 0.227E+03   0.637E+01 -.606E+01 -.227E+03   0.694E-01 -.328E+00 0.175E+00   -.452E-03 -.540E-03 -.697E-02
   -.420E+02 0.909E+02 -.487E+03   0.393E+02 -.868E+02 0.485E+03   0.277E+01 -.407E+01 0.222E+01   -.360E-02 0.658E-02 0.246E-01
   -.574E+01 -.442E+01 0.511E+03   0.535E+01 0.719E+01 -.512E+03   0.439E+00 -.277E+01 0.152E+01   0.164E-03 -.110E-02 -.955E-02
   0.883E+00 -.158E+02 -.664E+02   -.144E+01 0.170E+02 0.661E+02   0.312E+00 -.374E+00 0.130E+00   0.732E-02 0.519E-02 -.970E-03
   -.124E+01 0.693E+00 0.381E+03   0.128E+01 -.686E+00 -.380E+03   -.105E-01 0.266E-01 -.395E+00   0.428E-04 0.179E-04 -.720E-02
   -.759E+01 -.217E+02 -.226E+03   0.103E+02 0.216E+02 0.225E+03   -.267E+01 0.194E+00 0.142E+01   -.937E-02 0.474E-02 0.180E-01
   -.321E+01 -.841E+01 0.746E+02   0.302E+01 0.744E+01 -.741E+02   0.125E+00 0.901E+00 -.288E+00   -.673E-03 -.106E-03 -.349E-02
   0.918E-01 0.452E+01 0.232E+03   0.269E+00 -.429E+01 -.232E+03   -.313E+00 -.198E+00 0.179E+00   -.295E-02 0.487E-03 -.809E-02
   -.251E+02 -.757E+02 -.460E+03   0.218E+02 0.771E+02 0.465E+03   0.346E+01 -.127E+01 -.503E+01   -.109E-01 -.225E-01 0.377E-01
   -.649E+01 -.673E+01 0.512E+03   0.596E+01 0.951E+01 -.514E+03   0.572E+00 -.278E+01 0.153E+01   0.125E-03 -.718E-03 -.106E-01
   -.490E+01 0.263E+01 -.104E+03   0.383E+01 -.415E+01 0.102E+03   0.142E+01 0.843E+00 0.235E+01   0.249E-02 -.367E-02 -.501E-04
   -.263E+01 -.644E+01 0.385E+03   0.242E+01 0.607E+01 -.385E+03   0.210E+00 0.380E+00 -.135E+00   -.232E-03 -.159E-03 -.716E-02
   -.302E+02 0.204E+02 -.279E+03   0.265E+02 -.202E+02 0.278E+03   0.377E+01 -.166E-01 0.570E+00   -.243E-02 -.351E-02 0.109E-01
   -.268E+02 0.236E+02 -.546E+03   0.306E+02 -.234E+02 0.543E+03   -.373E+01 -.156E+00 0.284E+01   -.189E-01 0.971E-02 0.394E-01
   -.344E+01 0.632E+02 -.567E+03   0.101E+01 -.623E+02 0.564E+03   0.238E+01 -.909E+00 0.289E+01   0.133E-01 0.184E-01 0.478E-01
   0.349E+02 -.262E+02 -.548E+03   -.287E+02 0.251E+02 0.552E+03   -.581E+01 0.105E+01 -.380E+01   0.505E-01 -.169E-01 0.782E-01
   0.761E+02 -.479E+02 0.903E+03   -.960E+02 0.410E+02 -.928E+03   0.198E+02 0.690E+01 0.255E+02   0.707E-03 -.742E-03 -.252E-01
   0.535E+02 -.258E+02 -.115E+03   -.638E+02 0.380E+02 0.128E+03   0.102E+02 -.121E+02 -.131E+02   -.419E-02 -.735E-02 -.766E-02
   0.108E+03 0.539E+01 0.458E+03   -.132E+03 -.711E+01 -.457E+03   0.240E+02 0.175E+01 -.419E+00   -.324E-04 -.706E-03 -.116E-01
   0.776E+02 0.993E+02 -.341E+03   -.854E+02 -.110E+03 0.322E+03   0.776E+01 0.108E+02 0.189E+02   0.134E-01 -.147E-01 0.131E-01
   -.382E+02 0.794E+02 0.863E+03   0.317E+02 -.109E+03 -.848E+03   0.656E+01 0.291E+02 -.146E+02   -.388E-03 -.140E-02 -.200E-01
   -.619E+02 -.284E+02 0.708E+02   0.803E+02 0.380E+02 -.796E+02   -.184E+02 -.972E+01 0.870E+01   -.160E-02 -.119E-01 -.275E-01
   -.858E+02 0.657E+01 0.447E+03   0.107E+03 -.914E+01 -.447E+03   -.211E+02 0.247E+01 -.225E+00   -.336E-03 0.178E-02 -.993E-02
   0.141E+02 -.241E+02 -.625E+03   -.467E+01 0.108E+02 0.643E+03   -.950E+01 0.132E+02 -.179E+02   0.218E-01 0.275E-01 0.604E-01
   0.168E+02 0.975E+02 0.708E+03   -.205E+02 -.120E+03 -.712E+03   0.371E+01 0.230E+02 0.420E+01   -.101E-02 -.515E-03 -.124E-01
   0.592E+02 -.608E+01 -.939E+02   -.731E+02 0.320E+01 0.783E+02   0.135E+02 0.217E+01 0.168E+02   0.277E-01 0.113E-01 -.112E-01
   0.167E+02 -.937E+02 0.641E+03   -.184E+02 0.115E+03 -.636E+03   0.173E+01 -.212E+02 -.459E+01   -.224E-03 0.107E-02 -.128E-01
   0.482E+02 -.780E+02 -.322E+03   -.534E+02 0.943E+02 0.339E+03   0.522E+01 -.163E+02 -.167E+02   -.885E-02 0.192E-01 0.166E-01
   -.215E+02 0.974E+02 0.160E+03   0.283E+02 -.119E+03 -.151E+03   -.676E+01 0.217E+02 -.916E+01   0.138E-02 -.265E-02 -.125E-01
   0.783E+02 0.904E+02 -.859E+03   -.816E+02 -.739E+02 0.890E+03   0.329E+01 -.166E+02 -.308E+02   -.124E-01 -.268E-02 0.452E-01
   -.252E+02 -.454E+02 0.303E+03   0.317E+02 0.586E+02 -.313E+03   -.656E+01 -.131E+02 0.105E+02   -.116E-02 -.205E-02 -.121E-01
   -.646E+02 0.120E+03 -.930E+03   0.699E+02 -.128E+03 0.951E+03   -.536E+01 0.786E+01 -.220E+02   -.215E-01 0.254E-01 0.507E-01
   0.893E+02 -.471E+02 0.892E+03   -.116E+03 0.426E+02 -.912E+03   0.262E+02 0.447E+01 0.203E+02   0.103E-02 0.229E-02 -.193E-01
   0.739E+02 -.450E+02 -.681E+02   -.894E+02 0.542E+02 0.774E+02   0.153E+02 -.897E+01 -.978E+01   -.139E-01 0.113E-01 -.146E-01
   0.103E+03 -.295E+00 0.456E+03   -.127E+03 -.117E+01 -.455E+03   0.241E+02 0.153E+01 -.599E+00   0.956E-04 -.129E-03 -.110E-01
   -.750E+02 -.363E+01 -.421E+03   0.928E+02 -.102E+02 0.406E+03   -.178E+02 0.139E+02 0.141E+02   0.109E-01 -.854E-03 0.233E-01
   -.463E+02 0.852E+02 0.861E+03   0.404E+02 -.114E+03 -.845E+03   0.584E+01 0.288E+02 -.160E+02   -.401E-03 0.351E-02 -.209E-01
   -.505E+02 -.412E+02 0.599E+02   0.650E+02 0.518E+02 -.708E+02   -.145E+02 -.105E+02 0.109E+02   0.259E-02 0.647E-02 -.596E-02
   -.893E+02 0.384E+01 0.447E+03   0.111E+03 -.556E+01 -.447E+03   -.219E+02 0.167E+01 -.364E+00   -.856E-03 -.903E-03 -.107E-01
   -.727E+02 0.780E+02 -.704E+03   0.934E+02 -.864E+02 0.721E+03   -.207E+02 0.824E+01 -.168E+02   0.121E-01 -.256E-01 0.281E-01
   0.100E+02 0.949E+02 0.694E+03   -.122E+02 -.118E+03 -.696E+03   0.226E+01 0.232E+02 0.230E+01   -.130E-02 0.187E-03 -.129E-01
   0.426E+02 0.268E+02 -.143E+03   -.535E+02 -.312E+02 0.125E+03   0.112E+02 0.455E+01 0.168E+02   0.594E-02 -.970E-02 -.413E-03
   0.182E+02 -.984E+02 0.647E+03   -.199E+02 0.120E+03 -.643E+03   0.160E+01 -.211E+02 -.393E+01   -.616E-04 -.566E-03 -.143E-01
   0.596E+02 0.363E+01 -.404E+03   -.713E+02 -.105E+01 0.422E+03   0.118E+02 -.255E+01 -.174E+02   -.455E-02 -.108E-01 0.727E-02
   -.356E+02 0.768E+02 0.132E+03   0.450E+02 -.960E+02 -.118E+03   -.935E+01 0.192E+02 -.133E+02   0.786E-02 0.340E-02 -.154E-01
   -.408E+02 -.395E+02 0.345E+03   0.517E+02 0.499E+02 -.361E+03   -.109E+02 -.104E+02 0.158E+02   -.102E-02 0.262E-02 -.157E-01
   -.117E+03 -.715E+02 -.912E+03   0.128E+03 0.783E+02 0.934E+03   -.111E+02 -.674E+01 -.223E+02   -.435E-01 -.220E-01 0.657E-01
   0.689E+02 -.475E+02 0.909E+03   -.903E+02 0.409E+02 -.934E+03   0.214E+02 0.663E+01 0.247E+02   -.931E-03 -.747E-03 -.205E-01
   0.520E+02 -.185E+02 -.119E+03   -.651E+02 0.323E+02 0.134E+03   0.132E+02 -.138E+02 -.146E+02   0.519E-02 -.315E-02 -.655E-02
   0.600E+02 0.410E+02 0.545E+03   -.763E+02 -.518E+02 -.556E+03   0.162E+02 0.109E+02 0.120E+02   0.507E-03 -.969E-03 -.109E-01
   -.146E+02 0.113E+03 -.345E+03   0.439E+01 -.128E+03 0.326E+03   0.102E+02 0.151E+02 0.188E+02   -.123E-02 0.403E-02 0.243E-01
   -.574E+02 0.824E+02 0.856E+03   0.541E+02 -.111E+03 -.839E+03   0.330E+01 0.289E+02 -.168E+02   0.717E-03 -.115E-02 -.173E-01
   -.785E+02 -.451E+02 0.116E+03   0.966E+02 0.565E+02 -.129E+03   -.180E+02 -.115E+02 0.134E+02   0.116E-02 0.142E-02 -.644E-02
   -.326E+02 0.437E+02 0.344E+03   0.397E+02 -.562E+02 -.329E+03   -.713E+01 0.123E+02 -.158E+02   -.101E-02 0.569E-03 -.113E-01
   -.650E+02 -.106E+03 -.488E+03   0.743E+02 0.130E+03 0.482E+03   -.945E+01 -.240E+02 0.589E+01   -.202E-01 0.935E-02 0.446E-01
   -.240E-01 0.701E+02 0.696E+03   0.447E+00 -.869E+02 -.699E+03   -.347E+00 0.168E+02 0.351E+01   0.148E-02 -.455E-03 -.139E-01
   0.103E+02 0.630E+02 -.127E+03   -.144E+02 -.787E+02 0.113E+03   0.525E+01 0.154E+02 0.122E+02   -.252E-01 -.370E-02 0.280E-02
   0.553E+01 -.823E+02 0.642E+03   -.834E+01 0.102E+03 -.637E+03   0.275E+01 -.197E+02 -.505E+01   0.261E-03 0.505E-03 -.120E-01
   -.710E+01 -.146E+03 -.323E+03   0.727E-01 0.168E+03 0.337E+03   0.701E+01 -.213E+02 -.139E+02   0.454E-03 0.923E-02 0.168E-01
   -.310E+02 0.590E+02 0.146E+03   0.362E+02 -.742E+02 -.134E+03   -.525E+01 0.152E+02 -.120E+02   -.119E-02 0.189E-03 -.790E-02
   0.148E+02 0.213E+03 -.903E+03   -.209E+02 -.235E+03 0.919E+03   0.618E+01 0.223E+02 -.160E+02   0.531E-02 0.177E-01 0.416E-01
   -.149E+02 -.616E+02 0.290E+03   0.183E+02 0.779E+02 -.299E+03   -.337E+01 -.163E+02 0.888E+01   0.105E-02 -.350E-03 -.948E-02
   0.771E+02 0.126E+03 -.991E+03   -.896E+02 -.129E+03 0.102E+04   0.124E+02 0.291E+01 -.288E+02   0.166E-01 0.162E-01 0.595E-01
   0.710E+02 -.473E+02 0.905E+03   -.932E+02 0.414E+02 -.928E+03   0.222E+02 0.591E+01 0.238E+02   0.121E-03 0.686E-03 -.156E-01
   0.443E+02 -.581E+02 -.112E+03   -.555E+02 0.703E+02 0.127E+03   0.110E+02 -.121E+02 -.155E+02   0.289E-02 0.401E-02 0.286E-03
   0.623E+02 0.447E+02 0.563E+03   -.782E+02 -.567E+02 -.577E+03   0.159E+02 0.120E+02 0.139E+02   -.408E-03 -.198E-03 -.114E-01
   -.181E+01 0.598E+01 -.490E+03   0.162E+01 -.209E+02 0.480E+03   0.238E+00 0.150E+02 0.100E+02   -.615E-02 -.114E-01 0.286E-01
   -.548E+02 0.820E+02 0.856E+03   0.505E+02 -.111E+03 -.840E+03   0.438E+01 0.289E+02 -.167E+02   0.116E-02 0.385E-02 -.167E-01
   -.611E+02 -.366E+02 0.804E+02   0.762E+02 0.486E+02 -.932E+02   -.151E+02 -.119E+02 0.128E+02   -.158E-02 -.300E-02 -.334E-02
   -.507E+02 0.348E+02 0.359E+03   0.613E+02 -.466E+02 -.345E+03   -.106E+02 0.117E+02 -.135E+02   0.397E-03 -.178E-03 -.106E-01
   -.103E+03 0.591E+02 -.648E+03   0.121E+03 -.673E+02 0.656E+03   -.174E+02 0.818E+01 -.815E+01   -.641E-02 -.224E-02 0.239E-01
   0.447E+01 0.491E+02 0.702E+03   -.453E+01 -.641E+02 -.705E+03   0.146E+00 0.150E+02 0.372E+01   0.164E-02 -.403E-03 -.151E-01
   0.485E+02 0.625E+02 -.184E+03   -.628E+02 -.757E+02 0.169E+03   0.132E+02 0.135E+02 0.172E+02   -.346E-02 -.872E-03 0.685E-02
   0.120E+01 -.921E+02 0.655E+03   -.337E+01 0.113E+03 -.651E+03   0.208E+01 -.205E+02 -.406E+01   0.246E-03 -.523E-03 -.136E-01
   0.255E+02 0.155E+02 -.389E+03   -.358E+02 -.879E+01 0.401E+03   0.101E+02 -.664E+01 -.123E+02   0.183E-04 -.546E-02 0.105E-01
   -.361E+02 0.227E+02 0.127E+03   0.458E+02 -.302E+02 -.112E+03   -.973E+01 0.741E+01 -.146E+02   -.497E-02 0.897E-03 -.747E-02
   0.585E+02 -.115E+03 -.645E+03   -.757E+02 0.116E+03 0.626E+03   0.170E+02 -.851E+00 0.190E+02   0.261E-02 -.392E-01 0.869E-01
   -.235E+02 -.527E+02 0.302E+03   0.292E+02 0.658E+02 -.313E+03   -.567E+01 -.131E+02 0.112E+02   0.357E-03 -.305E-03 -.803E-02
   0.465E+02 -.137E+03 -.816E+03   -.202E+02 0.123E+03 0.810E+03   -.264E+02 0.138E+02 0.499E+01   0.278E-01 -.179E-01 0.564E-01
   0.564E+02 0.101E+03 -.912E+03   -.623E+02 -.105E+03 0.926E+03   0.576E+01 0.376E+01 -.139E+02   0.490E-01 0.476E-01 0.786E-01
   0.914E+00 -.119E+02 -.497E+03   -.211E+02 0.372E+02 0.490E+03   0.201E+02 -.253E+02 0.764E+01   0.267E-01 0.206E-01 0.450E-01
   -.908E+02 -.169E+03 -.942E+03   0.121E+03 0.164E+03 0.967E+03   -.303E+02 0.515E+01 -.248E+02   -.977E-02 -.329E-01 0.356E-01
   -.103E+03 0.781E+01 -.922E+03   0.124E+03 0.234E+02 0.932E+03   -.218E+02 -.312E+02 -.104E+02   -.929E-02 0.140E-01 0.476E-01
   0.835E+02 -.153E+03 -.693E+03   -.962E+02 0.177E+03 0.667E+03   0.128E+02 -.240E+02 0.258E+02   -.247E-02 -.219E-02 0.320E-01
   -.107E+03 0.916E+02 -.916E+03   0.990E+02 -.124E+03 0.933E+03   0.845E+01 0.320E+02 -.176E+02   -.946E-02 0.149E-01 -.387E-02
   0.156E+03 -.126E+03 -.862E+03   -.189E+03 0.138E+03 0.847E+03   0.320E+02 -.124E+02 0.146E+02   0.531E-01 -.420E-01 0.159E-01
   -.121E+02 -.495E+02 0.133E+03   0.143E+02 0.564E+02 -.133E+03   -.212E+01 -.687E+01 -.536E+00   -.543E-05 -.539E-03 -.383E-02
   -.437E+02 -.177E+02 0.210E+03   0.475E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.707E+01   -.160E-03 -.522E-03 -.426E-02
   -.197E+02 -.467E+02 0.140E+03   0.228E+02 0.532E+02 -.140E+03   -.307E+01 -.656E+01 0.128E+00   -.151E-03 0.137E-03 -.326E-02
   -.432E+02 -.137E+02 0.210E+03   0.469E+02 0.156E+02 -.218E+03   -.373E+01 -.196E+01 0.720E+01   -.304E-03 0.525E-03 -.426E-02
   -.144E+02 -.492E+02 0.135E+03   0.167E+02 0.560E+02 -.134E+03   -.229E+01 -.675E+01 -.478E+00   0.979E-04 0.186E-03 -.332E-02
   -.409E+02 -.152E+02 0.212E+03   0.442E+02 0.173E+02 -.219E+03   -.327E+01 -.211E+01 0.739E+01   0.241E-03 -.646E-03 -.372E-02
   -.169E+02 -.485E+02 0.136E+03   0.195E+02 0.552E+02 -.135E+03   -.259E+01 -.670E+01 -.329E+00   0.866E-04 0.533E-03 -.273E-02
   -.417E+02 -.148E+02 0.211E+03   0.451E+02 0.168E+02 -.219E+03   -.338E+01 -.199E+01 0.737E+01   0.337E-03 0.493E-03 -.369E-02
   -.301E+02 0.426E+02 -.295E+02   0.354E+02 -.461E+02 0.251E+02   -.536E+01 0.352E+01 0.442E+01   0.602E-02 -.477E-03 0.223E-02
   0.463E+02 0.545E+02 -.943E+02   -.521E+02 -.592E+02 0.909E+02   0.578E+01 0.465E+01 0.339E+01   -.426E-02 -.300E-02 0.366E-02
   0.510E+02 -.745E+02 -.147E+03   -.561E+02 0.808E+02 0.147E+03   0.527E+01 -.630E+01 0.383E+00   0.551E-03 -.452E-02 0.574E-02
   -.254E+02 0.753E+02 -.160E+03   0.279E+02 -.831E+02 0.161E+03   -.238E+01 0.777E+01 -.353E+00   -.147E-02 0.447E-02 0.826E-02
   0.262E+02 -.342E+01 -.197E+03   -.303E+02 0.762E+00 0.204E+03   0.413E+01 0.267E+01 -.653E+01   -.523E-03 -.885E-03 0.474E-02
   -.799E+02 -.494E+02 -.154E+03   0.865E+02 0.543E+02 0.154E+03   -.659E+01 -.495E+01 -.441E+00   -.412E-01 -.320E-01 0.287E-03
   -.139E+02 -.164E+02 -.195E+03   0.172E+02 0.164E+02 0.203E+03   -.304E+01 -.132E+00 -.780E+01   0.631E-02 -.799E-02 -.159E-01
   0.491E+02 -.683E+02 -.203E+03   -.519E+02 0.724E+02 0.210E+03   0.263E+01 -.393E+01 -.715E+01   0.662E-02 -.654E-02 0.669E-02
 -----------------------------------------------------------------------------------------------
   -.949E+02 -.793E+02 0.557E+02   0.654E-12 -.298E-12 0.139E-11   0.948E+02 0.793E+02 -.562E+02   0.110E+00 -.614E-01 0.627E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.20464      1.27146      9.04671        -0.015369      0.083161      0.185861
      3.59852      1.21201      7.19910        -0.072551     -0.057524      0.031051
      2.94729      0.87095     14.27184         0.040234      0.113573      0.067807
      0.93550      3.87752      3.50982        -0.002237     -0.037359      0.064989
      0.86725      3.72603     10.84013        -0.240120      0.370863     -0.590135
      3.38170      3.61775      5.35951        -0.006090      0.015667      0.010867
      3.32657      3.38963     12.57222         0.043577     -0.056872      0.001925
      1.21249      6.15458      8.95201        -0.100134     -0.216354      0.284827
      3.65594      6.08705      7.18763        -0.016332      0.009587      0.135479
      3.08513      5.79812     14.37477         0.144789      0.046158      0.249057
      1.06302      8.73520      3.43736         0.002354     -0.000981      0.059620
      0.81718      8.54004     10.86348         0.149127     -0.060927     -0.050519
      3.46113      8.49872      5.35635        -0.013363     -0.034669      0.009671
      3.31967      8.20464     12.62247         0.005740     -0.017616     -0.032208
      6.04509      1.69179      9.06343         0.030625     -0.041406     -0.117549
      8.42924      0.96791      7.22369         0.076188     -0.021684     -0.002956
      7.88732      1.21379     14.47481         0.042907     -0.019536      0.029357
      5.77098      3.59982      3.48316         0.047956     -0.012724      0.088148
      5.80366      4.14238     10.80307        -0.235243      0.836235     -0.125760
      8.20936      3.39079      5.37960         0.030498      0.032915      0.011768
      8.12358      3.44569     12.56066         0.064261      0.091295      0.083895
      6.11699      6.61877      9.02632        -0.067305     -0.066628      0.205921
      8.49158      5.89577      7.15046         0.044761      0.032068      0.109872
      7.91959      6.42726     15.32376         0.091182      0.126411      0.115979
      5.84218      8.47711      3.46119         0.041146      0.002722      0.096216
      5.70641      9.01642     10.85556         0.353185     -0.674467      0.660762
      8.30775      8.28976      5.30811         0.000732      0.011171     -0.007336
      8.13953      8.33825     12.78318         0.096914      0.107563      0.068708
      9.38285      3.78938     15.25128         0.044377      0.093095      0.033482
      5.25100      2.20356     15.29100        -0.035890     -0.031873     -0.010810
      5.78791      4.91984     16.83591         0.447350     -0.075647      0.637126
      0.65333      0.17188      2.42458        -0.011118     -0.008450     -0.015421
      0.74994      0.30361     10.27605        -0.119439      0.040337     -0.152209
      2.89341      2.36961      6.29161         0.001326      0.032379     -0.010824
      2.95199      1.82181     12.93790         0.041295      0.059928     -0.048060
      1.46045      2.64167      2.52413         0.009188      0.029084     -0.023779
      1.47769      2.71859      9.72552        -0.023834     -0.176021     -0.145388
      4.03057      4.79419      6.27937         0.019099     -0.096522     -0.050325
      3.43398      4.29005     13.92861        -0.016769     -0.063613      0.033660
      4.48867      3.03385      4.31613         0.044165     -0.019489     -0.036525
      4.32554      3.67707     11.26406        -0.452309     -0.688003      1.212839
      2.12600      4.26732      4.55778        -0.056963      0.022263     -0.026482
      1.88639      3.95756     12.04030         0.014668      0.040654     -0.022914
      2.56083      0.70821      8.35057         0.052363     -0.005335     -0.063789
      1.46363      0.71150     14.92949        -0.037516     -0.046364     -0.037241
      0.09234      1.43359      7.87808        -0.054294      0.021109     -0.079878
      8.74375      2.25653     15.42412        -0.078536     -0.019701      0.006921
      0.45069      5.09392      2.57366        -0.007880      0.001276     -0.008869
      0.64666      5.15975     10.10701        -0.234925      0.167442     -0.446922
      2.96019      7.25541      6.28748        -0.017000      0.071104     -0.053424
      3.62947      6.70624     13.13339        -0.024830      0.048359     -0.017625
      1.57142      7.45479      2.50207         0.005908     -0.016070     -0.019742
      1.35941      7.60751      9.65855        -0.015641      0.102483      0.021159
      4.06550      9.69238      6.28906         0.021581     -0.052863     -0.024801
      3.64484      9.21016     13.85815        -0.000478     -0.138485      0.025443
      4.59993      7.91068      4.35144         0.035815      0.002449     -0.021215
      4.24174      8.50351     11.33393         0.333673      0.205018     -0.417845
      2.23129      9.13437      4.50555        -0.042406      0.023127     -0.020400
      1.77019      8.45361     12.17825         0.105032      0.012316      0.066141
      2.65578      5.64968      8.40041         0.066974      0.025871     -0.105910
      0.23574      6.28246      7.66394        -0.026912      0.060316     -0.107219
      8.99860      5.27663     15.90384         0.055887     -0.020863     -0.066119
      5.39286      9.64919      2.45196         0.007904     -0.012572     -0.025824
      5.56414      0.80571     10.34677         0.094436     -0.036954      0.200153
      7.92117      1.92295      6.01240        -0.028862      0.046221     -0.005437
      7.61004      1.96354     13.03775        -0.034566      0.011250     -0.003198
      6.29447      2.33133      2.54012        -0.012712      0.011366     -0.021069
      6.37552      3.18754      9.61375         0.075872     -0.083379      0.139507
      8.52188      4.35878      6.64657        -0.008429     -0.110478     -0.080936
      8.94609      4.18700     13.73081        -0.077945     -0.017237     -0.064000
      9.45771      3.23266      4.35854         0.077405     -0.024320     -0.045735
      9.17844      3.20512     11.41567         1.073334     -0.338087     -1.767472
      6.93539      3.97313      4.56129        -0.069489      0.017504     -0.032853
      6.84004      4.26359     12.05407        -0.014024     -0.007547     -0.046820
      7.34988      0.97375      8.43341        -0.069445      0.020187      0.030114
      6.47510      1.05885     15.30886         0.017062     -0.048744     -0.013470
      4.90850      1.83569      7.92020         0.042590      0.007401      0.035097
      3.81356      1.48015     15.52737        -0.057177     -0.026594     -0.041028
      5.35614      4.78866      2.48025        -0.008163      0.012187     -0.047726
      5.68422      5.66589     10.26642        -0.189109      0.081058     -0.388099
      8.00619      6.80270      5.89388        -0.031058      0.057828     -0.042557
      8.03995      7.00878     13.76543         0.037083     -0.027762     -0.106348
      6.33458      7.19421      2.52223         0.007179      0.003182     -0.023170
      6.27448      8.11851      9.63065        -0.005836      0.099024     -0.102812
      8.62408      9.22829      6.60010         0.009034     -0.051659     -0.029357
      8.56624      9.53987     13.94077         0.056316     -0.028324     -0.057396
      9.55504      8.15649      4.28762         0.082441     -0.021910     -0.031705
      9.08290      8.09782     11.38952        -1.029805      0.267368      2.104196
      7.03777      8.88650      4.49301        -0.084508      0.046529     -0.051427
      6.71059      8.84447     12.16975        -0.133406      0.016080     -0.145694
      7.51958      6.08489      8.43223        -0.000029     -0.013765     -0.057622
      6.47149      5.72570     15.55990        -0.155849      0.078097     -0.107169
      5.02470      6.66391      7.83341        -0.026470      0.017941     -0.096323
      3.94962      5.92042     15.77261        -0.058749     -0.170238     -0.603389
      5.36753      3.40890     16.34907        -0.104863     -0.012239     -0.103760
      5.26756      2.70121     13.71308         0.012966      0.022582     -0.026422
      8.15232      7.65590     16.39549        -0.024456     -0.027481     -0.043281
      1.17018      3.59530     15.76030        -0.030599      0.026482     -0.011285
      1.56420      6.33271     14.63925         0.023309     -0.010386     -0.014172
      7.02348      4.53818     17.91307         0.101403      0.026999     -0.113227
      4.77250      5.67971     17.93612        -0.102639      0.015392     -0.171360
      0.96103      1.11568      2.52083         0.002116     -0.016430     -0.005293
      1.90207      2.92574      1.70741         0.006510     -0.015941      0.008344
      0.89076      5.98822      2.57460         0.007532      0.003183      0.001009
      2.00258      7.70348      1.66802        -0.001250     -0.010280      0.025133
      5.72800      0.84158      2.53904         0.005214     -0.012108     -0.020071
      6.67070      2.59686      1.68494         0.004418     -0.011073      0.010355
      5.73064      5.71084      2.54542         0.014547      0.013725      0.000711
      6.72419      7.44694      1.66909         0.009676     -0.016227      0.019800
      5.95623      2.24313     13.17886        -0.028038      0.058128      0.023562
      0.78547      0.15427     14.49998        -0.023210      0.016222      0.022247
      7.51553      8.38894     16.32344         0.086019      0.003132      0.054489
      1.43558      2.65260     15.78895         0.039784      0.006326      0.009864
      1.09356      5.99718     15.42565        -0.060295      0.012995     -0.006799
      7.78509      5.14097     17.94733         0.002331     -0.060558     -0.048310
      5.14483      5.68442     18.83194         0.174051     -0.134438      0.002248
      3.62483      6.37616     16.55984        -0.178941      0.188396      0.267438
 -----------------------------------------------------------------------------------
    total drift:                                0.006460     -0.016188      0.055510


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -846.4352336302 eV

  energy  without entropy=     -846.4474324584  energy(sigma->0) =     -846.43929991
 


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




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



volume of typ            1:     8.0 %

volume of typ            2:     5.1 %

volume of typ            3:     0.1 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.618   0.980   0.517   2.115
    2        0.619   0.978   0.513   2.110
    3        0.631   0.986   0.503   2.120
    4        0.627   0.982   0.503   2.113
    5        0.624   0.999   0.532   2.156
    6        0.619   0.975   0.509   2.103
    7        0.607   0.931   0.476   2.014
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.630   0.988   0.503   2.121
   11        0.627   0.983   0.505   2.115
   12        0.621   0.985   0.519   2.125
   13        0.619   0.974   0.508   2.102
   14        0.627   0.997   0.525   2.149
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.619   0.948   0.473   2.041
   18        0.629   0.982   0.501   2.112
   19        0.622   0.987   0.519   2.129
   20        0.617   0.981   0.519   2.118
   21        0.636   1.031   0.557   2.224
   22        0.619   0.988   0.526   2.134
   23        0.621   0.989   0.524   2.133
   24        0.618   0.937   0.462   2.018
   25        0.629   0.983   0.500   2.112
   26        0.615   0.966   0.502   2.083
   27        0.617   0.980   0.518   2.116
   28        0.597   0.883   0.424   1.904
   29        0.623   0.955   0.473   2.051
   30        0.623   0.969   0.491   2.084
   31        0.607   0.915   0.448   1.971
   32        1.238   2.973   0.009   4.220
   33        1.232   2.999   0.005   4.236
   34        1.235   2.987   0.006   4.228
   35        1.236   2.981   0.006   4.222
   36        1.238   2.972   0.010   4.220
   37        1.234   3.000   0.006   4.240
   38        1.233   2.996   0.005   4.234
   39        1.237   3.004   0.006   4.248
   40        1.235   2.990   0.006   4.230
   41        1.234   2.979   0.005   4.217
   42        1.234   2.991   0.005   4.230
   43        1.238   3.011   0.006   4.255
   44        1.235   2.991   0.006   4.232
   45        1.240   2.970   0.010   4.219
   46        1.230   3.005   0.005   4.240
   47        1.237   2.962   0.006   4.204
   48        1.239   2.972   0.009   4.220
   49        1.232   3.001   0.005   4.238
   50        1.235   2.988   0.006   4.228
   51        1.238   2.992   0.006   4.236
   52        1.238   2.972   0.010   4.219
   53        1.233   3.003   0.005   4.241
   54        1.233   2.993   0.005   4.231
   55        1.241   2.988   0.007   4.235
   56        1.235   2.991   0.006   4.231
   57        1.232   3.005   0.005   4.243
   58        1.234   2.992   0.005   4.231
   59        1.234   2.996   0.005   4.235
   60        1.236   2.989   0.006   4.231
   61        1.233   3.001   0.005   4.240
   62        1.240   2.952   0.006   4.198
   63        1.239   2.971   0.009   4.220
   64        1.235   2.992   0.006   4.233
   65        1.234   2.997   0.006   4.237
   66        1.242   2.989   0.007   4.239
   67        1.238   2.973   0.010   4.221
   68        1.236   2.989   0.006   4.231
   69        1.233   3.001   0.005   4.240
   70        1.241   2.996   0.007   4.244
   71        1.230   3.006   0.005   4.240
   72        1.233   3.022   0.006   4.260
   73        1.232   2.996   0.005   4.233
   74        1.238   2.997   0.006   4.242
   75        1.232   3.005   0.005   4.242
   76        1.240   2.954   0.006   4.200
   77        1.231   3.005   0.005   4.241
   78        1.242   2.972   0.007   4.222
   79        1.239   2.973   0.009   4.221
   80        1.234   3.001   0.006   4.241
   81        1.235   2.994   0.006   4.235
   82        1.228   2.965   0.004   4.197
   83        1.238   2.972   0.010   4.220
   84        1.233   2.998   0.006   4.238
   85        1.232   2.999   0.005   4.236
   86        1.233   2.946   0.005   4.184
   87        1.229   3.009   0.004   4.242
   88        1.238   2.951   0.005   4.195
   89        1.233   2.995   0.005   4.233
   90        1.229   2.981   0.004   4.215
   91        1.231   3.008   0.005   4.244
   92        1.238   2.977   0.006   4.221
   93        1.231   3.007   0.005   4.242
   94        1.239   2.986   0.010   4.235
   95        1.227   3.000   0.004   4.232
   96        1.246   2.979   0.010   4.235
   97        1.245   2.949   0.011   4.205
   98        1.246   2.956   0.011   4.213
   99        1.244   2.960   0.010   4.215
  100        1.244   2.944   0.010   4.198
  101        1.246   2.947   0.011   4.204
  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        0.153   0.006   0.000   0.159
  113        0.148   0.006   0.000   0.154
  114        0.150   0.006   0.000   0.156
  115        0.154   0.006   0.000   0.160
  116        0.155   0.006   0.000   0.161
  117        0.151   0.006   0.000   0.158
--------------------------------------------------
tot         108.12  239.29   16.09  363.49
 

 total amount of memory used by VASP MPI-rank0   426136. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12070. 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):     1075.886
                            User time (sec):      880.977
                          System time (sec):      194.909
                         Elapsed time (sec):     1075.917
  
                   Maximum memory used (kb):      942820.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       317536
                          Major page faults:            0
                 Voluntary context switches:        22268