iterations/neb0_image07_iter72_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  22:58:35
 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  0.342  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  99 1.63  51 1.63  94 1.64
  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  0.810  0.125  0.618-  66 1.64  47 1.65  76 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  0.661  0.654-  92 1.63  97 1.64  82 1.67  62 1.69
  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  0.836  0.857  0.546-  90 1.64  82 1.66  88 1.70  86 1.72
  29  0.963  0.389  0.651-  98 1.62  70 1.63  62 1.67  47 1.67
  30  0.538  0.227  0.653-  95 1.61  78 1.63  96 1.66  76 1.68
  31  0.596  0.504  0.719-  95 1.64  92 1.66 100 1.67 101 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  0.560-  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  0.924  0.542  0.679-  29 1.67  24 1.69
  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  0.780  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  0.514-  21 1.60  19 1.63
  75  0.754  0.100  0.360-  15 1.62  16 1.62
  76  0.664  0.108  0.654-  17 1.65  30 1.68
  77  0.504  0.188  0.338-  15 1.62   2 1.62
  78  0.390  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  0.587-  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  0.688  0.908  0.519-  28 1.64  26 1.66
  91  0.772  0.624  0.360-  22 1.61  23 1.62
  92  0.663  0.589  0.665-  24 1.63  31 1.66
  93  0.516  0.684  0.334-  22 1.62   9 1.62
  94  0.405  0.607  0.673- 117 0.96  10 1.64
  95  0.551  0.351  0.698-  30 1.61  31 1.64
  96  0.540  0.278  0.585- 110 0.99  30 1.66
  97  0.838  0.786  0.700- 112 0.97  24 1.64
  98  0.120  0.370  0.673- 113 0.98  29 1.62
  99  0.161  0.650  0.625- 114 0.97  10 1.63
 100  0.723  0.466  0.765- 115 0.97  31 1.67
 101  0.489  0.581  0.765- 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  0.231  0.563-  96 0.99
 111  0.080  0.016  0.619-  45 0.98
 112  0.773  0.862  0.697-  97 0.97
 113  0.148  0.273  0.674-  98 0.98
 114  0.112  0.616  0.658-  99 0.97
 115  0.800  0.528  0.765- 100 0.97
 116  0.530  0.582  0.803- 101 0.97
 117  0.371  0.653  0.706-  94 0.96
 
  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
     0.302314960  0.089311200  0.608992230
     0.096004230  0.397925680  0.149815050
     0.089000070  0.382379780  0.462705950
     0.347043490  0.371267680  0.228768240
     0.341725240  0.347555570  0.536645580
     0.124430330  0.631606670  0.382112690
     0.375187010  0.624676660  0.306800810
     0.316573750  0.594825600  0.613516020
     0.109090890  0.896440360  0.146722060
     0.083862180  0.876411890  0.463702690
     0.355194920  0.872171410  0.228633580
     0.340841180  0.841893920  0.538660180
     0.620370310  0.173617620  0.386868490
     0.865041150  0.099330540  0.308339930
     0.809521480  0.124858220  0.617981930
     0.592240810  0.369427990  0.148677110
     0.595593870  0.425107410  0.461124310
     0.842476520  0.347975970  0.229625940
     0.833797550  0.354064250  0.536214050
     0.627749010  0.679243450  0.385284490
     0.871438600  0.605047320  0.305213990
     0.812832440  0.660622740  0.654371700
     0.599547400  0.869953600  0.147739500
     0.585614060  0.925299620  0.463364780
     0.852574110  0.850727590  0.226574330
     0.835720290  0.856819040  0.545553140
     0.963040480  0.389187880  0.650987090
     0.538223060  0.226615220  0.652748620
     0.596083920  0.504469360  0.719171470
     0.067046850  0.017639020  0.103492190
     0.076961420  0.031157740  0.438628490
     0.296933040  0.243178980  0.268554530
     0.303044220  0.186571230  0.551879720
     0.149876740  0.271098260  0.107741380
     0.151646480  0.278991870  0.415129530
     0.413633060  0.491998390  0.268031950
     0.351542400  0.439513120  0.594561280
     0.460644810  0.311345100  0.184231860
     0.443904030  0.377355710  0.480801150
     0.218178070  0.437929030  0.194546860
     0.193630660  0.406034380  0.513920910
     0.262802610  0.072679470  0.356440280
     0.149964860  0.072748840  0.637106830
     0.009476160  0.147120430  0.336272340
     0.896895840  0.232108550  0.658435850
     0.046251230  0.522757600  0.109855400
     0.066362640  0.529513550  0.431412990
     0.303785920  0.744578170  0.268378070
     0.371521030  0.688144540  0.560368900
     0.161264910  0.765039570  0.106799920
     0.139507900  0.780711860  0.412271060
     0.417217450  0.994669700  0.268445630
     0.373803630  0.944589340  0.591768840
     0.472062530  0.811824980  0.185739460
     0.435303740  0.872663410  0.483783860
     0.228983730  0.937404740  0.192317520
     0.181849700  0.868257680  0.519958150
     0.272546440  0.579792210  0.358567760
     0.024192790  0.644730000  0.327131680
     0.924262990  0.541950560  0.678749080
     0.553436000  0.990237700  0.104660880
     0.571013320  0.082684920  0.441647420
     0.812901370  0.197340870  0.256636420
     0.780462670  0.201914540  0.556691850
     0.645962970  0.239250630  0.108424000
     0.654280170  0.327117700  0.410358680
     0.874548190  0.447314850  0.283705700
     0.917676390  0.430038100  0.586197190
     0.970587300  0.331748480  0.186042480
     0.941926720  0.328921910  0.487272850
     0.711736260  0.407738150  0.194696580
     0.702145180  0.437580930  0.514475770
     0.754273190  0.099930330  0.359976310
     0.664376760  0.108498050  0.653648020
     0.503729170  0.188385610  0.338070050
     0.390283890  0.152484790  0.662763430
     0.549668410  0.491430750  0.105868170
     0.583337230  0.581455360  0.438217320
     0.821626080  0.698119510  0.251577470
     0.825347430  0.719333450  0.587464190
     0.650078860  0.738298310  0.107660150
     0.643911890  0.833153290  0.411079860
     0.885036570  0.947042590  0.281722130
     0.878584070  0.979223540  0.595163740
     0.980575050  0.837050610  0.183015100
     0.932122710  0.831030040  0.486156630
     0.722243160  0.911967440  0.191782260
     0.688307010  0.907624100  0.519300630
     0.771688900  0.624455430  0.359925960
     0.663400870  0.589118410  0.664518080
     0.515654500  0.683876040  0.334365410
     0.404651940  0.606530330  0.672718430
     0.550602280  0.350549270  0.697931450
     0.539865460  0.278064040  0.585273200
     0.837938800  0.786485900  0.699953210
     0.119989240  0.369683720  0.672765780
     0.161057170  0.650022240  0.625012450
     0.722590270  0.466221490  0.764570780
     0.489399790  0.581107020  0.765477900
     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
     0.610884230  0.230850470  0.562695870
     0.079872920  0.015778030  0.618996130
     0.772676910  0.861756760  0.697352360
     0.147629310  0.273146290  0.673983300
     0.112267780  0.615553850  0.658390360
     0.800342250  0.528148520  0.765220400
     0.529623380  0.582385290  0.803364500
     0.371312330  0.653219250  0.706153250

  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
   0.30231496  0.08931120  0.60899223
   0.09600423  0.39792568  0.14981505
   0.08900007  0.38237978  0.46270595
   0.34704349  0.37126768  0.22876824
   0.34172524  0.34755557  0.53664558
   0.12443033  0.63160667  0.38211269
   0.37518701  0.62467666  0.30680081
   0.31657375  0.59482560  0.61351602
   0.10909089  0.89644036  0.14672206
   0.08386218  0.87641189  0.46370269
   0.35519492  0.87217141  0.22863358
   0.34084118  0.84189392  0.53866018
   0.62037031  0.17361762  0.38686849
   0.86504115  0.09933054  0.30833993
   0.80952148  0.12485822  0.61798193
   0.59224081  0.36942799  0.14867711
   0.59559387  0.42510741  0.46112431
   0.84247652  0.34797597  0.22962594
   0.83379755  0.35406425  0.53621405
   0.62774901  0.67924345  0.38528449
   0.87143860  0.60504732  0.30521399
   0.81283244  0.66062274  0.65437170
   0.59954740  0.86995360  0.14773950
   0.58561406  0.92529962  0.46336478
   0.85257411  0.85072759  0.22657433
   0.83572029  0.85681904  0.54555314
   0.96304048  0.38918788  0.65098709
   0.53822306  0.22661522  0.65274862
   0.59608392  0.50446936  0.71917147
   0.06704685  0.01763902  0.10349219
   0.07696142  0.03115774  0.43862849
   0.29693304  0.24317898  0.26855453
   0.30304422  0.18657123  0.55187972
   0.14987674  0.27109826  0.10774138
   0.15164648  0.27899187  0.41512953
   0.41363306  0.49199839  0.26803195
   0.35154240  0.43951312  0.59456128
   0.46064481  0.31134510  0.18423186
   0.44390403  0.37735571  0.48080115
   0.21817807  0.43792903  0.19454686
   0.19363066  0.40603438  0.51392091
   0.26280261  0.07267947  0.35644028
   0.14996486  0.07274884  0.63710683
   0.00947616  0.14712043  0.33627234
   0.89689584  0.23210855  0.65843585
   0.04625123  0.52275760  0.10985540
   0.06636264  0.52951355  0.43141299
   0.30378592  0.74457817  0.26837807
   0.37152103  0.68814454  0.56036890
   0.16126491  0.76503957  0.10679992
   0.13950790  0.78071186  0.41227106
   0.41721745  0.99466970  0.26844563
   0.37380363  0.94458934  0.59176884
   0.47206253  0.81182498  0.18573946
   0.43530374  0.87266341  0.48378386
   0.22898373  0.93740474  0.19231752
   0.18184970  0.86825768  0.51995815
   0.27254644  0.57979221  0.35856776
   0.02419279  0.64473000  0.32713168
   0.92426299  0.54195056  0.67874908
   0.55343600  0.99023770  0.10466088
   0.57101332  0.08268492  0.44164742
   0.81290137  0.19734087  0.25663642
   0.78046267  0.20191454  0.55669185
   0.64596297  0.23925063  0.10842400
   0.65428017  0.32711770  0.41035868
   0.87454819  0.44731485  0.28370570
   0.91767639  0.43003810  0.58619719
   0.97058730  0.33174848  0.18604248
   0.94192672  0.32892191  0.48727285
   0.71173626  0.40773815  0.19469658
   0.70214518  0.43758093  0.51447577
   0.75427319  0.09993033  0.35997631
   0.66437676  0.10849805  0.65364802
   0.50372917  0.18838561  0.33807005
   0.39028389  0.15248479  0.66276343
   0.54966841  0.49143075  0.10586817
   0.58333723  0.58145536  0.43821732
   0.82162608  0.69811951  0.25157747
   0.82534743  0.71933345  0.58746419
   0.65007886  0.73829831  0.10766015
   0.64391189  0.83315329  0.41107986
   0.88503657  0.94704259  0.28172213
   0.87858407  0.97922354  0.59516374
   0.98057505  0.83705061  0.18301510
   0.93212271  0.83103004  0.48615663
   0.72224316  0.91196744  0.19178226
   0.68830701  0.90762410  0.51930063
   0.77168890  0.62445543  0.35992596
   0.66340087  0.58911841  0.66451808
   0.51565450  0.68387604  0.33436541
   0.40465194  0.60653033  0.67271843
   0.55060228  0.35054927  0.69793145
   0.53986546  0.27806404  0.58527320
   0.83793880  0.78648590  0.69995321
   0.11998924  0.36968372  0.67276578
   0.16105717  0.65002224  0.62501245
   0.72259027  0.46622149  0.76457078
   0.48939979  0.58110702  0.76547790
   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
   0.61088423  0.23085047  0.56269587
   0.07987292  0.01577803  0.61899613
   0.77267691  0.86175676  0.69735236
   0.14762931  0.27314629  0.67398330
   0.11226778  0.61555385  0.65839036
   0.80034225  0.52814852  0.76522040
   0.52962338  0.58238529  0.80336450
   0.37131233  0.65321925  0.70615325
 
 position of ions in cartesian coordinates  (Angst):
   1.20464175  1.27146041  9.04670546
   3.59852057  1.21200593  7.19909882
   2.94585371  0.87027691 14.26727509
   0.93549594  3.87751516  3.50981905
   0.86724516  3.72603094 10.84012693
   3.38170282  3.61775108  5.35950912
   3.32988009  3.38669269 12.57236092
   1.21248895  6.15457751  8.95201383
   3.65594229  6.08704927  7.18763120
   3.08479592  5.79617099 14.37325699
   1.06301654  8.73520173  3.43735747
   0.81717992  8.54003791 10.86347824
   3.46113296  8.49871731  5.35635435
   3.32126553  8.20368376 12.61955833
   6.04508682  1.69178565  9.06343119
   8.42923778  0.96790857  7.22368921
   7.88823635  1.21665845 14.47788290
   5.77098397  3.59982455  3.48315976
   5.80365726  4.14238264 10.80307277
   8.20936080  3.39078920  5.37960304
   8.12479014  3.45011535 12.56225117
   6.11698723  6.61876553  9.02632174
   8.49157658  5.89577470  7.15045569
   7.92049940  6.43731938 15.33041079
   5.84218172  8.47710626  3.46119373
   5.70641080  9.01641559 10.85556179
   8.30775495  8.28976187  5.30811090
   8.14352594  8.34911891 12.78104439
   9.38417461  3.79237124 15.25111723
   5.24461773  2.20821122 15.29238579
   5.80843246  4.91571087 16.84851906
   0.65332596  0.17188026  2.42458191
   0.74993670  0.30361099 10.27604790
   2.89341056  2.36961380  6.29160959
   2.95295985  1.81800977 12.92926148
   1.46044692  2.64166820  2.52413057
   1.47769183  2.71858606  9.72552179
   4.03057290  4.79418975  6.27936675
   3.42554164  4.28275649 13.92919141
   4.48867043  3.03384628  4.31612506
   4.32554292  3.67707479 11.26405549
   2.12599693  4.26732061  4.55778158
   1.88679911  3.95652893 12.03997462
   2.56083273  0.70821201  8.35056882
   1.46130558  0.70888798 14.92593494
   0.09233874  1.43358855  7.87808077
   8.73964007  2.26173999 15.42562439
   0.45068679  5.09391734  2.57365716
   0.64665880  5.15974948 10.10700548
   2.96018722  7.25540795  6.28747554
   3.62021980  6.70550060 13.12814327
   1.57141689  7.45479038  2.50207435
   1.35940962  7.60750619  9.65855447
   4.06550034  9.69237985  6.28905832
   3.64246219  9.20438080 13.86377102
   4.59992835  7.91068239  4.35144463
   4.24173894  8.50351152 11.33393346
   2.23129074  9.13437176  4.50555332
   1.77200167  8.46058068 12.18141315
   2.65577973  5.64968083  8.40041074
   0.23574229  6.28245543  7.66393632
   9.00631434  5.28093968 15.90151625
   5.39285748  9.64919302  2.45196161
   5.56413651  0.80570832 10.34677443
   7.92117108  1.92295259  6.01239592
   7.60507800  1.96751989 13.04199852
   6.29446989  2.33133470  2.54012278
   6.37551535  3.18753955  9.61375184
   8.52187742  4.35877904  6.64656635
   8.94213240  4.19042886 13.73324018
   9.45771324  3.23266335  4.35854369
   9.17843538  3.20512035 11.41567240
   6.93538587  3.97313101  4.56128917
   6.84192732  4.26392861 12.05297371
   7.34987933  0.97375311  8.43340980
   6.47389975  1.05723972 15.31345665
   4.90849823  1.83568967  7.92019695
   3.80305112  1.48586059 15.52700955
   5.35614488  4.78865849  2.48024561
   5.68422464  5.66588709 10.26641514
   8.00618744  6.80269990  5.89387646
   8.04244947  7.00941532 13.76292305
   6.33457644  7.19421499  2.52222754
   6.27448351  8.11851227  9.63064741
   8.62407955  9.22828605  6.60009591
   8.56120432  9.54186753 13.94330565
   9.55503707  8.15648900  4.28761920
   9.08290197  8.09782264 11.38952196
   7.03776847  8.88650256  4.49301342
   6.70708376  8.84417967 12.16600898
   7.51958358  6.08489354  8.43223021
   6.46439037  5.74055830 15.56811693
   5.02470246  6.66390697  7.83340583
   3.94305799  5.91022563 15.76023211
   5.36524481  3.41586426 16.35091467
   5.26062180  2.70954499 13.71159324
   8.16514381  7.66377029 16.39827982
   1.16921355  3.60231647 15.76134141
   1.56939260  6.33402471 14.64259167
   7.04115082  4.54301139 17.91211957
   4.76886816  5.66249276 17.93337129
   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
   5.95265142  2.24948085 13.18265878
   0.77830729  0.15374617 14.50164325
   7.52921107  8.39723363 16.33734794
   1.43854724  2.66162486 15.78986508
   1.09397317  5.99815369 15.42455867
   7.79879099  5.14644819 17.92733866
   5.16081969  5.67494863 18.82096643
   3.61818616  6.36517740 16.54353237
 


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


 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         1355 (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) : 0.4238098E+04  (-0.2386391E+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  =     46033.40227854
  -Hartree energ DENC   =    -76139.10817630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.09408528
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =        -0.01820777
  eigenvalues    EBANDS =     -1929.33175635
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4238.09813980 eV

  energy without entropy =     4238.11634758  energy(sigma->0) =     4238.10420906


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




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



 eigenvalue-minimisations  :  3375
 total energy-change (2. order) :-0.4667128E+04  (-0.4569205E+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  =     46033.40227854
  -Hartree energ DENC   =    -76139.10817630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.09408528
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01482543
  eigenvalues    EBANDS =     -6596.49282086
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -429.02989151 eV

  energy without entropy =     -429.04471693  energy(sigma->0) =     -429.03483332


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5137914E+03  (-0.5115947E+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  =     46033.40227854
  -Hartree energ DENC   =    -76139.10817630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.09408528
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.13980049
  eigenvalues    EBANDS =     -7110.40916514
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -942.82126072 eV

  energy without entropy =     -942.96106121  energy(sigma->0) =     -942.86786089


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.1222523E+02  (-0.1218002E+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  =     46033.40227854
  -Hartree energ DENC   =    -76139.10817630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.09408528
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.14924355
  eigenvalues    EBANDS =     -7122.64384313
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.04649566 eV

  energy without entropy =     -955.19573921  energy(sigma->0) =     -955.09624351


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.4007892E+00  (-0.4002474E+00)
 number of electron     560.0000160 magnetization 
 augmentation part       51.8942319 magnetization 

 Broyden mixing:
  rms(total) = 0.81233E+01    rms(broyden)= 0.81177E+01
  rms(prec ) = 0.84360E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46033.40227854
  -Hartree energ DENC   =    -76139.10817630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.09408528
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.14753693
  eigenvalues    EBANDS =     -7123.04292570
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.44728485 eV

  energy without entropy =     -955.59482178  energy(sigma->0) =     -955.49646382


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) : 0.1079319E+03  (-0.4709163E+02)
 number of electron     560.0000138 magnetization 
 augmentation part       42.2579334 magnetization 

 Broyden mixing:
  rms(total) = 0.37634E+01    rms(broyden)= 0.37610E+01
  rms(prec ) = 0.37974E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1321
  1.1321

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46033.40227854
  -Hartree energ DENC   =    -77466.13609607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.92745565
  PAW double counting   =     45876.49941290   -45479.86733641
  entropy T*S    EENTRO =         0.08751845
  eigenvalues    EBANDS =     -5748.14580658
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.51540254 eV

  energy without entropy =     -847.60292099  energy(sigma->0) =     -847.54457536


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




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



 eigenvalue-minimisations  :  3525
 total energy-change (2. order) : 0.6807866E+00  (-0.1486325E+01)
 number of electron     560.0000136 magnetization 
 augmentation part       41.5713310 magnetization 

 Broyden mixing:
  rms(total) = 0.14808E+01    rms(broyden)= 0.14805E+01
  rms(prec ) = 0.15091E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2891
  1.2375  1.3408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46033.40227854
  -Hartree energ DENC   =    -77683.34371110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1811.07466258
  PAW double counting   =     65424.68973801   -65027.74231601
  entropy T*S    EENTRO =         0.11151666
  eigenvalues    EBANDS =     -5541.74395565
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.83461598 eV

  energy without entropy =     -846.94613264  energy(sigma->0) =     -846.87178820


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




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



 eigenvalue-minimisations  :  3156
 total energy-change (2. order) : 0.3248441E+00  (-0.1472186E+00)
 number of electron     560.0000140 magnetization 
 augmentation part       41.7764347 magnetization 

 Broyden mixing:
  rms(total) = 0.59422E+00    rms(broyden)= 0.59413E+00
  rms(prec ) = 0.61541E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5207
  1.0937  1.0937  2.3746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46033.40227854
  -Hartree energ DENC   =    -77792.13799632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1815.19165952
  PAW double counting   =     75978.48875139   -75581.55020682
  entropy T*S    EENTRO =         0.10104686
  eigenvalues    EBANDS =     -5436.72247603
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.50977188 eV

  energy without entropy =     -846.61081874  energy(sigma->0) =     -846.54345417


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




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



 eigenvalue-minimisations  :  3876
 total energy-change (2. order) :-0.3072479E-01  (-0.1028291E+00)
 number of electron     560.0000135 magnetization 
 augmentation part       41.7211497 magnetization 

 Broyden mixing:
  rms(total) = 0.19878E+00    rms(broyden)= 0.19831E+00
  rms(prec ) = 0.21759E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3434
  2.5123  1.1199  1.1199  0.6214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46033.40227854
  -Hartree energ DENC   =    -77925.16718925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.48961392
  PAW double counting   =     82847.10082627   -82450.70242059
  entropy T*S    EENTRO =         0.08285542
  eigenvalues    EBANDS =     -5308.46363196
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.54049668 eV

  energy without entropy =     -846.62335210  energy(sigma->0) =     -846.56811515


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




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



 eigenvalue-minimisations  :  3453
 total energy-change (2. order) : 0.7718682E-01  (-0.2511100E-01)
 number of electron     560.0000136 magnetization 
 augmentation part       41.6899418 magnetization 

 Broyden mixing:
  rms(total) = 0.14805E+00    rms(broyden)= 0.14787E+00
  rms(prec ) = 0.16272E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2032
  2.5363  1.1341  1.1341  0.6058  0.6058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46033.40227854
  -Hartree energ DENC   =    -77948.28323482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.26877641
  PAW double counting   =     83245.09189347   -82848.73956410
  entropy T*S    EENTRO =         0.09702433
  eigenvalues    EBANDS =     -5286.01765468
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.46330985 eV

  energy without entropy =     -846.56033418  energy(sigma->0) =     -846.49565130


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




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



 eigenvalue-minimisations  :  3174
 total energy-change (2. order) : 0.2903628E-01  (-0.9686796E-02)
 number of electron     560.0000138 magnetization 
 augmentation part       41.6826459 magnetization 

 Broyden mixing:
  rms(total) = 0.10770E+00    rms(broyden)= 0.10749E+00
  rms(prec ) = 0.12479E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1387
  2.5450  1.2151  1.1082  0.7645  0.7645  0.4350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46033.40227854
  -Hartree energ DENC   =    -77954.43866477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.41668490
  PAW double counting   =     83144.96778823   -82748.58504279
  entropy T*S    EENTRO =         0.11371377
  eigenvalues    EBANDS =     -5280.02820245
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.43427358 eV

  energy without entropy =     -846.54798734  energy(sigma->0) =     -846.47217817


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




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



 eigenvalue-minimisations  :  3516
 total energy-change (2. order) : 0.2596494E-01  (-0.2521270E-02)
 number of electron     560.0000135 magnetization 
 augmentation part       41.6802965 magnetization 

 Broyden mixing:
  rms(total) = 0.94362E-01    rms(broyden)= 0.93980E-01
  rms(prec ) = 0.10903E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1056
  2.5441  1.4120  1.0533  0.9114  0.9114  0.6404  0.2663

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46033.40227854
  -Hartree energ DENC   =    -77964.28156988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.51354195
  PAW double counting   =     82947.11518615   -82550.68674311
  entropy T*S    EENTRO =         0.13602460
  eigenvalues    EBANDS =     -5270.32419789
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.40830864 eV

  energy without entropy =     -846.54433324  energy(sigma->0) =     -846.45365017


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




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



 eigenvalue-minimisations  :  3714
 total energy-change (2. order) :-0.1501114E-01  (-0.1834313E-01)
 number of electron     560.0000139 magnetization 
 augmentation part       41.6836619 magnetization 

 Broyden mixing:
  rms(total) = 0.21537E+00    rms(broyden)= 0.21427E+00
  rms(prec ) = 0.24555E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0216
  2.5676  1.6211  1.0010  1.0010  0.7121  0.7121  0.2787  0.2787

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46033.40227854
  -Hartree energ DENC   =    -77971.11555356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.60986822
  PAW double counting   =     82722.44010120   -82325.96053239
  entropy T*S    EENTRO =         0.12572370
  eigenvalues    EBANDS =     -5263.64237648
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.42331978 eV

  energy without entropy =     -846.54904347  energy(sigma->0) =     -846.46522768


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




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



 eigenvalue-minimisations  :  3912
 total energy-change (2. order) : 0.2671808E-01  (-0.2281562E-02)
 number of electron     560.0000138 magnetization 
 augmentation part       41.6790196 magnetization 

 Broyden mixing:
  rms(total) = 0.74118E-01    rms(broyden)= 0.71891E-01
  rms(prec ) = 0.88387E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0109
  2.5450  1.9263  1.0351  1.0351  0.7805  0.7805  0.5400  0.2277  0.2277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46033.40227854
  -Hartree energ DENC   =    -77980.47034705
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.72335777
  PAW double counting   =     82651.70285446   -82255.21444028
  entropy T*S    EENTRO =         0.13906330
  eigenvalues    EBANDS =     -5254.39653943
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.39660170 eV

  energy without entropy =     -846.53566500  energy(sigma->0) =     -846.44295614


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




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



 eigenvalue-minimisations  :  3147
 total energy-change (2. order) :-0.7899649E-03  (-0.2205389E-02)
 number of electron     560.0000136 magnetization 
 augmentation part       41.6765690 magnetization 

 Broyden mixing:
  rms(total) = 0.60532E-01    rms(broyden)= 0.60339E-01
  rms(prec ) = 0.72985E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0294
  2.5842  2.2235  1.0731  1.0731  0.9609  0.7461  0.7461  0.4327  0.2274  0.2274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46033.40227854
  -Hartree energ DENC   =    -77989.52999390
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.78056291
  PAW double counting   =     82490.56281124   -82094.04245388
  entropy T*S    EENTRO =         0.14234609
  eigenvalues    EBANDS =     -5245.43011365
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.39739167 eV

  energy without entropy =     -846.53973775  energy(sigma->0) =     -846.44484036


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




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



 eigenvalue-minimisations  :  3570
 total energy-change (2. order) : 0.6505592E-02  (-0.2176018E-02)
 number of electron     560.0000137 magnetization 
 augmentation part       41.6782233 magnetization 

 Broyden mixing:
  rms(total) = 0.19167E-01    rms(broyden)= 0.18414E-01
  rms(prec ) = 0.27007E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0532
  2.6938  2.4982  1.1618  1.1618  0.7663  0.7663  0.9191  0.7341  0.4263  0.2285
  0.2285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46033.40227854
  -Hartree energ DENC   =    -77999.19339505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.84468201
  PAW double counting   =     82388.94243650   -81992.38338299
  entropy T*S    EENTRO =         0.13951977
  eigenvalues    EBANDS =     -5235.86019584
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.39088608 eV

  energy without entropy =     -846.53040584  energy(sigma->0) =     -846.43739266


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




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



 eigenvalue-minimisations  :  3021
 total energy-change (2. order) :-0.2665110E-02  (-0.5895304E-03)
 number of electron     560.0000137 magnetization 
 augmentation part       41.6812793 magnetization 

 Broyden mixing:
  rms(total) = 0.51068E-01    rms(broyden)= 0.50895E-01
  rms(prec ) = 0.59685E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0623
  2.7313  2.6045  1.2033  1.2033  0.8902  0.8902  0.8788  0.7234  0.7234  0.4417
  0.2287  0.2287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46033.40227854
  -Hartree energ DENC   =    -78009.78400781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.89321297
  PAW double counting   =     82320.63122922   -81924.04513927
  entropy T*S    EENTRO =         0.14100719
  eigenvalues    EBANDS =     -5225.34930301
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.39355118 eV

  energy without entropy =     -846.53455838  energy(sigma->0) =     -846.44055358


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.2120244E-03  (-0.3524084E-03)
 number of electron     560.0000137 magnetization 
 augmentation part       41.6797497 magnetization 

 Broyden mixing:
  rms(total) = 0.11107E-01    rms(broyden)= 0.10671E-01
  rms(prec ) = 0.14830E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1242
  3.2025  2.6460  1.7309  1.1349  1.1349  1.0901  0.7318  0.7318  0.6551  0.6551
  0.4444  0.2286  0.2286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46033.40227854
  -Hartree energ DENC   =    -78018.76009024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.92907216
  PAW double counting   =     82327.44269924   -81930.85606451
  entropy T*S    EENTRO =         0.14408464
  eigenvalues    EBANDS =     -5216.41291402
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.39376321 eV

  energy without entropy =     -846.53784785  energy(sigma->0) =     -846.44179142


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




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



 eigenvalue-minimisations  :  3048
 total energy-change (2. order) :-0.4192593E-02  (-0.1911106E-03)
 number of electron     560.0000137 magnetization 
 augmentation part       41.6781674 magnetization 

 Broyden mixing:
  rms(total) = 0.84405E-02    rms(broyden)= 0.83370E-02
  rms(prec ) = 0.10937E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1345
  3.4000  2.6099  2.1263  1.0255  1.0255  0.7351  0.7351  1.0217  0.8486  0.8486
  0.6067  0.4432  0.2286  0.2286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46033.40227854
  -Hartree energ DENC   =    -78027.75822809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.96501183
  PAW double counting   =     82344.16562470   -81947.57892697
  entropy T*S    EENTRO =         0.14522709
  eigenvalues    EBANDS =     -5207.45611389
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.39795580 eV

  energy without entropy =     -846.54318289  energy(sigma->0) =     -846.44636483


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




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



 eigenvalue-minimisations  :  3228
 total energy-change (2. order) :-0.1995255E-02  (-0.7056613E-04)
 number of electron     560.0000137 magnetization 
 augmentation part       41.6782788 magnetization 

 Broyden mixing:
  rms(total) = 0.10662E-01    rms(broyden)= 0.10642E-01
  rms(prec ) = 0.12505E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1565
  3.8913  2.5949  2.3132  1.0590  1.0590  0.9996  0.9996  0.7222  0.7222  0.7946
  0.7946  0.4909  0.4487  0.2286  0.2286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46033.40227854
  -Hartree energ DENC   =    -78030.98758508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.97214895
  PAW double counting   =     82367.51014587   -81970.92399526
  entropy T*S    EENTRO =         0.14566059
  eigenvalues    EBANDS =     -5204.23577565
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.39995106 eV

  energy without entropy =     -846.54561164  energy(sigma->0) =     -846.44850459


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




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



 eigenvalue-minimisations  :  3093
 total energy-change (2. order) :-0.1925686E-02  (-0.3366298E-04)
 number of electron     560.0000137 magnetization 
 augmentation part       41.6780800 magnetization 

 Broyden mixing:
  rms(total) = 0.44881E-02    rms(broyden)= 0.44635E-02
  rms(prec ) = 0.55022E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2322
  4.7256  2.5753  2.3831  1.4964  1.1353  1.1353  0.7354  0.7354  0.8296  0.8296
  0.9128  0.7866  0.5326  0.4455  0.2286  0.2286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46033.40227854
  -Hartree energ DENC   =    -78034.18096704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.97941489
  PAW double counting   =     82382.11372644   -81985.52796179
  entropy T*S    EENTRO =         0.14562937
  eigenvalues    EBANDS =     -5201.05116813
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.40187674 eV

  energy without entropy =     -846.54750612  energy(sigma->0) =     -846.45041987


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) :-0.1801080E-02  (-0.3875002E-04)
 number of electron     560.0000137 magnetization 
 augmentation part       41.6780135 magnetization 

 Broyden mixing:
  rms(total) = 0.76424E-02    rms(broyden)= 0.75888E-02
  rms(prec ) = 0.91172E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3070
  5.6825  2.5561  2.5561  1.4444  1.4444  1.1219  1.1219  0.9748  0.9748  0.7322
  0.7322  0.7212  0.7212  0.5328  0.4450  0.2286  0.2286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46033.40227854
  -Hartree energ DENC   =    -78036.79874969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.98276457
  PAW double counting   =     82387.50824685   -81990.92246203
  entropy T*S    EENTRO =         0.14529820
  eigenvalues    EBANDS =     -5198.43822526
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.40367782 eV

  energy without entropy =     -846.54897603  energy(sigma->0) =     -846.45211056


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




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



 eigenvalue-minimisations  :  3129
 total energy-change (2. order) :-0.8546173E-03  (-0.2752346E-04)
 number of electron     560.0000137 magnetization 
 augmentation part       41.6780163 magnetization 

 Broyden mixing:
  rms(total) = 0.18078E-02    rms(broyden)= 0.17123E-02
  rms(prec ) = 0.21090E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3430
  6.3146  2.8848  2.5011  1.9879  1.1757  1.1757  0.9639  0.9639  1.0215  0.7335
  0.7335  0.8562  0.7131  0.7131  0.5341  0.4450  0.2286  0.2286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46033.40227854
  -Hartree energ DENC   =    -78038.21430454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.98209536
  PAW double counting   =     82388.66285618   -81992.07768301
  entropy T*S    EENTRO =         0.14568371
  eigenvalues    EBANDS =     -5197.02262967
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.40453244 eV

  energy without entropy =     -846.55021615  energy(sigma->0) =     -846.45309368


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




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



 eigenvalue-minimisations  :  2715
 total energy-change (2. order) :-0.4353559E-03  (-0.3614311E-05)
 number of electron     560.0000137 magnetization 
 augmentation part       41.6779335 magnetization 

 Broyden mixing:
  rms(total) = 0.17159E-02    rms(broyden)= 0.17087E-02
  rms(prec ) = 0.19954E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3557
  6.6155  2.8813  2.5574  1.8038  1.0541  1.0541  1.2557  1.1792  1.1792  0.9430
  0.9430  0.7330  0.7330  0.6958  0.6958  0.5319  0.4450  0.2286  0.2286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46033.40227854
  -Hartree energ DENC   =    -78038.70982629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.98075757
  PAW double counting   =     82388.99834858   -81992.41404466
  entropy T*S    EENTRO =         0.14562039
  eigenvalues    EBANDS =     -5196.52527292
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.40496780 eV

  energy without entropy =     -846.55058819  energy(sigma->0) =     -846.45350793


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




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



 eigenvalue-minimisations  :  2040
 total energy-change (2. order) :-0.1680548E-03  (-0.1346037E-05)
 number of electron     560.0000137 magnetization 
 augmentation part       41.6778767 magnetization 

 Broyden mixing:
  rms(total) = 0.11759E-02    rms(broyden)= 0.11753E-02
  rms(prec ) = 0.13898E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4289
  7.2603  3.2894  2.5637  2.0275  2.0275  1.0621  1.0621  1.1478  1.0273  1.0273
  0.9121  0.9121  0.7334  0.7334  0.6798  0.6798  0.5310  0.4450  0.2286  0.2286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46033.40227854
  -Hartree energ DENC   =    -78038.86794859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.98114729
  PAW double counting   =     82389.00904906   -81992.42468643
  entropy T*S    EENTRO =         0.14561099
  eigenvalues    EBANDS =     -5196.36775770
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.40513585 eV

  energy without entropy =     -846.55074684  energy(sigma->0) =     -846.45367285


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




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



 eigenvalue-minimisations  :  1959
 total energy-change (2. order) :-0.1766788E-03  (-0.1262070E-05)
 number of electron     560.0000137 magnetization 
 augmentation part       41.6779434 magnetization 

 Broyden mixing:
  rms(total) = 0.46558E-03    rms(broyden)= 0.45704E-03
  rms(prec ) = 0.52600E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4449
  7.6799  3.5175  2.5865  2.3280  1.9006  1.0373  1.0373  1.1075  1.1075  1.0659
  0.9298  0.9298  0.7332  0.7332  0.8293  0.6927  0.6927  0.5312  0.4450  0.2286
  0.2286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46033.40227854
  -Hartree energ DENC   =    -78038.97950876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.98006076
  PAW double counting   =     82388.10634443   -81991.52190140
  entropy T*S    EENTRO =         0.14547140
  eigenvalues    EBANDS =     -5196.25522850
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.40531253 eV

  energy without entropy =     -846.55078393  energy(sigma->0) =     -846.45380300


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




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



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.3606347E-04  (-0.4890430E-06)
 number of electron     560.0000137 magnetization 
 augmentation part       41.6779358 magnetization 

 Broyden mixing:
  rms(total) = 0.39257E-03    rms(broyden)= 0.39198E-03
  rms(prec ) = 0.43633E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4199
  7.6947  3.6357  2.5826  2.1760  2.1760  1.0729  1.0729  1.1702  1.0785  1.0785
  0.9411  0.9411  0.7329  0.7329  0.7523  0.7189  0.7189  0.2286  0.2286  0.4450
  0.5400  0.5183

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46033.40227854
  -Hartree energ DENC   =    -78039.04576825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.98041672
  PAW double counting   =     82386.95842927   -81990.37391701
  entropy T*S    EENTRO =         0.14544163
  eigenvalues    EBANDS =     -5196.18940048
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.40534859 eV

  energy without entropy =     -846.55079022  energy(sigma->0) =     -846.45382914


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




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



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.1578232E-04  (-0.2354338E-06)
 number of electron     560.0000137 magnetization 
 augmentation part       41.6779388 magnetization 

 Broyden mixing:
  rms(total) = 0.27634E-03    rms(broyden)= 0.27523E-03
  rms(prec ) = 0.32988E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4762
  7.9613  4.0868  2.5739  2.5739  2.0808  1.4402  1.0945  1.0945  1.0992  1.0992
  0.9405  0.9405  0.9526  0.9526  0.7331  0.7331  0.2286  0.2286  0.8039  0.6797
  0.6797  0.4450  0.5310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46033.40227854
  -Hartree energ DENC   =    -78039.04191326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.98055484
  PAW double counting   =     82386.73982741   -81990.15536816
  entropy T*S    EENTRO =         0.14543472
  eigenvalues    EBANDS =     -5196.19334945
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.40536438 eV

  energy without entropy =     -846.55079909  energy(sigma->0) =     -846.45384261


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




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



 eigenvalue-minimisations  :  1950
 total energy-change (2. order) :-0.1374031E-04  (-0.1583224E-06)
 number of electron     560.0000137 magnetization 
 augmentation part       41.6779215 magnetization 

 Broyden mixing:
  rms(total) = 0.24187E-03    rms(broyden)= 0.24170E-03
  rms(prec ) = 0.27844E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4868
  8.0225  4.2534  2.7845  2.6318  1.9667  1.9667  1.0673  1.0673  1.1178  1.1178
  0.9828  0.9828  0.7330  0.7330  0.8932  0.8932  0.9506  0.2286  0.2286  0.6767
  0.6767  0.7308  0.4450  0.5311

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46033.40227854
  -Hartree energ DENC   =    -78039.04439666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.98071399
  PAW double counting   =     82386.37585682   -81989.79135265
  entropy T*S    EENTRO =         0.14541829
  eigenvalues    EBANDS =     -5196.19106743
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.40537812 eV

  energy without entropy =     -846.55079640  energy(sigma->0) =     -846.45385088


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




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



 eigenvalue-minimisations  :  2004
 total energy-change (2. order) :-0.2626693E-05  (-0.6079326E-07)
 number of electron     560.0000137 magnetization 
 augmentation part       41.6779215 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46033.40227854
  -Hartree energ DENC   =    -78039.04155412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.98079699
  PAW double counting   =     82386.29807203   -81989.71349299
  entropy T*S    EENTRO =         0.14540344
  eigenvalues    EBANDS =     -5196.19405562
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.40538074 eV

  energy without entropy =     -846.55078419  energy(sigma->0) =     -846.45384856


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




 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 -90.1020       2 -90.1170       3 -90.1418       4 -89.9208       5 -89.9359
       6 -90.1082       7 -90.2416       8 -90.0466       9 -90.0645      10 -89.7099
      11 -89.9205      12 -90.2331      13 -90.1054      14 -90.0642      15 -90.2245
      16 -90.0802      17 -90.9824      18 -89.9241      19 -90.1803      20 -90.0776
      21 -90.2567      22 -90.0071      23 -89.9989      24 -90.5233      25 -89.9255
      26 -90.3345      27 -90.0896      28 -91.1090      29 -90.6194      30 -90.4860
      31 -90.2925      32 -75.4752      33 -76.0952      34 -75.9906      35 -76.0414
      36 -76.4666      37 -75.9511      38 -75.9811      39 -75.5962      40 -75.9896
      41 -76.1001      42 -76.0101      43 -75.7012      44 -75.9828      45 -76.2174
      46 -75.9615      47 -76.5467      48 -75.4570      49 -75.9246      50 -75.9410
      51 -75.9133      52 -76.4532      53 -76.0766      54 -76.0013      55 -76.1215
      56 -75.9959      57 -76.1202      58 -76.0056      59 -76.1707      60 -75.9389
      61 -75.9116      62 -76.3554      63 -75.4638      64 -76.2702      65 -75.9538
      66 -76.7093      67 -76.4982      68 -76.2001      69 -75.9507      70 -76.3863
      71 -76.0098      72 -76.1962      73 -76.0027      74 -76.3160      75 -76.0216
      76 -76.4970      77 -76.0688      78 -76.1834      79 -75.4607      80 -75.8646
      81 -75.9320      82 -76.3093      83 -76.5037      84 -75.9853      85 -75.9859
      86 -76.7282      87 -76.0197      88 -76.3406      89 -76.0155      90 -76.2491
      91 -75.9456      92 -75.9870      93 -75.9575      94 -76.0715      95 -76.2653
      96 -76.2949      97 -76.1707      98 -76.1923      99 -75.7306     100 -75.7387
     101 -76.0498     102 -38.9534     103 -40.6951     104 -38.9666     105 -40.6751
     106 -38.9356     107 -40.7203     108 -38.9530     109 -40.7282     110 -40.2308
     111 -40.2158     112 -40.4532     113 -40.0788     114 -39.8844     115 -40.0711
     116 -40.2594     117 -40.2327
 
 
 
 E-fermi :  -2.3067     XC(G=0):  -6.1292     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1964      2.00000
      2     -21.6890      2.00000
      3     -21.6339      2.00000
      4     -21.5253      2.00000
      5     -21.4997      2.00000
      6     -21.3970      2.00000
      7     -21.3781      2.00000
      8     -21.3464      2.00000
      9     -21.3133      2.00000
     10     -21.2826      2.00000
     11     -21.2724      2.00000
     12     -21.2552      2.00000
     13     -21.2098      2.00000
     14     -21.1065      2.00000
     15     -21.0868      2.00000
     16     -20.9699      2.00000
     17     -20.9332      2.00000
     18     -20.9104      2.00000
     19     -20.8601      2.00000
     20     -20.8165      2.00000
     21     -20.7738      2.00000
     22     -20.7670      2.00000
     23     -20.7483      2.00000
     24     -20.7005      2.00000
     25     -20.6112      2.00000
     26     -20.5126      2.00000
     27     -20.4586      2.00000
     28     -20.4242      2.00000
     29     -20.3583      2.00000
     30     -20.3311      2.00000
     31     -20.3088      2.00000
     32     -20.2789      2.00000
     33     -20.2681      2.00000
     34     -20.1986      2.00000
     35     -20.1728      2.00000
     36     -20.1171      2.00000
     37     -20.0961      2.00000
     38     -20.0881      2.00000
     39     -20.0661      2.00000
     40     -20.0547      2.00000
     41     -20.0231      2.00000
     42     -19.9392      2.00000
     43     -19.9155      2.00000
     44     -19.9082      2.00000
     45     -19.8814      2.00000
     46     -19.8439      2.00000
     47     -19.8352      2.00000
     48     -19.8007      2.00000
     49     -19.7608      2.00000
     50     -19.7461      2.00000
     51     -19.7361      2.00000
     52     -19.7270      2.00000
     53     -19.7077      2.00000
     54     -19.6891      2.00000
     55     -19.6781      2.00000
     56     -19.6694      2.00000
     57     -19.6645      2.00000
     58     -19.6522      2.00000
     59     -19.6402      2.00000
     60     -19.6369      2.00000
     61     -19.6331      2.00000
     62     -19.6208      2.00000
     63     -19.6174      2.00000
     64     -19.6012      2.00000
     65     -19.5855      2.00000
     66     -19.5731      2.00000
     67     -19.5632      2.00000
     68     -19.5509      2.00000
     69     -19.5454      2.00000
     70     -19.3989      2.00000
     71     -11.5340      2.00000
     72     -11.1105      2.00000
     73     -11.0150      2.00000
     74     -10.7801      2.00000
     75     -10.7653      2.00000
     76     -10.7195      2.00000
     77     -10.7104      2.00000
     78     -10.6747      2.00000
     79     -10.6269      2.00000
     80     -10.5584      2.00000
     81     -10.3426      2.00000
     82      -9.9660      2.00000
     83      -9.9506      2.00000
     84      -9.9247      2.00000
     85      -9.7815      2.00000
     86      -9.7644      2.00000
     87      -9.7454      2.00000
     88      -9.7339      2.00000
     89      -9.6838      2.00000
     90      -9.6030      2.00000
     91      -9.5597      2.00000
     92      -9.2902      2.00000
     93      -9.0227      2.00000
     94      -8.8994      2.00000
     95      -8.8719      2.00000
     96      -8.7954      2.00000
     97      -8.7486      2.00000
     98      -8.7437      2.00000
     99      -8.7015      2.00000
    100      -8.6280      2.00000
    101      -8.5643      2.00000
    102      -8.5122      2.00000
    103      -8.4518      2.00000
    104      -8.3220      2.00000
    105      -8.2898      2.00000
    106      -8.2539      2.00000
    107      -8.1647      2.00000
    108      -8.1288      2.00000
    109      -8.0233      2.00000
    110      -8.0145      2.00000
    111      -8.0022      2.00000
    112      -7.9861      2.00000
    113      -7.9087      2.00000
    114      -7.8839      2.00000
    115      -7.8774      2.00000
    116      -7.8280      2.00000
    117      -7.8188      2.00000
    118      -7.8023      2.00000
    119      -7.7558      2.00000
    120      -7.7190      2.00000
    121      -7.6933      2.00000
    122      -7.6611      2.00000
    123      -7.6457      2.00000
    124      -7.6078      2.00000
    125      -7.5766      2.00000
    126      -7.5384      2.00000
    127      -7.5175      2.00000
    128      -7.4823      2.00000
    129      -7.4680      2.00000
    130      -7.4578      2.00000
    131      -7.4026      2.00000
    132      -7.3947      2.00000
    133      -7.3425      2.00000
    134      -7.3373      2.00000
    135      -7.3271      2.00000
    136      -7.2428      2.00000
    137      -7.1946      2.00000
    138      -7.1802      2.00000
    139      -6.9860      2.00000
    140      -6.9168      2.00000
    141      -6.7410      2.00000
    142      -6.3565      2.00000
    143      -6.0483      2.00000
    144      -5.8484      2.00000
    145      -5.7370      2.00000
    146      -5.6975      2.00000
    147      -5.6591      2.00000
    148      -5.5882      2.00000
    149      -5.5110      2.00000
    150      -5.4780      2.00000
    151      -5.4353      2.00000
    152      -5.4101      2.00000
    153      -5.3807      2.00000
    154      -5.3485      2.00000
    155      -5.3309      2.00000
    156      -5.2884      2.00000
    157      -5.2802      2.00000
    158      -5.2695      2.00000
    159      -5.2446      2.00000
    160      -5.2343      2.00000
    161      -5.2112      2.00000
    162      -5.1780      2.00000
    163      -5.1467      2.00000
    164      -5.1242      2.00000
    165      -5.1052      2.00000
    166      -5.1019      2.00000
    167      -5.0813      2.00000
    168      -5.0044      2.00000
    169      -4.9910      2.00000
    170      -4.9571      2.00000
    171      -4.9196      2.00000
    172      -4.9066      2.00000
    173      -4.8858      2.00000
    174      -4.8443      2.00000
    175      -4.8266      2.00000
    176      -4.8153      2.00000
    177      -4.7870      2.00000
    178      -4.7587      2.00000
    179      -4.7110      2.00000
    180      -4.6951      2.00000
    181      -4.6729      2.00000
    182      -4.6493      2.00000
    183      -4.6436      2.00000
    184      -4.6147      2.00000
    185      -4.5873      2.00000
    186      -4.5643      2.00000
    187      -4.5566      2.00000
    188      -4.5403      2.00000
    189      -4.5310      2.00000
    190      -4.5190      2.00000
    191      -4.4884      2.00000
    192      -4.4473      2.00000
    193      -4.4305      2.00000
    194      -4.4132      2.00000
    195      -4.3957      2.00000
    196      -4.3847      2.00000
    197      -4.3476      2.00000
    198      -4.3411      2.00000
    199      -4.3237      2.00000
    200      -4.2704      2.00000
    201      -4.2478      2.00000
    202      -4.2183      2.00000
    203      -4.1900      2.00000
    204      -4.1629      2.00000
    205      -4.1415      2.00000
    206      -4.1345      2.00000
    207      -4.1144      2.00000
    208      -4.0814      2.00000
    209      -4.0707      2.00000
    210      -4.0583      2.00000
    211      -4.0430      2.00000
    212      -4.0213      2.00000
    213      -3.9750      2.00000
    214      -3.9384      2.00000
    215      -3.9021      2.00000
    216      -3.8722      2.00000
    217      -3.8669      2.00000
    218      -3.8083      2.00000
    219      -3.7965      2.00000
    220      -3.7722      2.00000
    221      -3.7658      2.00000
    222      -3.7598      2.00000
    223      -3.7390      2.00000
    224      -3.6908      2.00000
    225      -3.6664      2.00000
    226      -3.6444      2.00000
    227      -3.6218      2.00000
    228      -3.6103      2.00000
    229      -3.5962      2.00000
    230      -3.5795      2.00000
    231      -3.5588      2.00000
    232      -3.5500      2.00000
    233      -3.5339      2.00000
    234      -3.5163      2.00000
    235      -3.4784      2.00000
    236      -3.4373      2.00000
    237      -3.4164      2.00000
    238      -3.4023      2.00000
    239      -3.3908      2.00000
    240      -3.3668      2.00000
    241      -3.3632      2.00000
    242      -3.3267      2.00000
    243      -3.2970      2.00000
    244      -3.2834      2.00000
    245      -3.2561      2.00000
    246      -3.2157      2.00000
    247      -3.1846      2.00000
    248      -3.1746      2.00000
    249      -3.1569      2.00000
    250      -3.1504      2.00000
    251      -3.1231      2.00000
    252      -3.1065      2.00000
    253      -3.0817      2.00000
    254      -3.0697      2.00000
    255      -3.0373      2.00000
    256      -3.0078      2.00001
    257      -2.9949      2.00001
    258      -2.9625      2.00004
    259      -2.9595      2.00004
    260      -2.9427      2.00007
    261      -2.9378      2.00008
    262      -2.9063      2.00019
    263      -2.8830      2.00036
    264      -2.8688      2.00052
    265      -2.8492      2.00085
    266      -2.8276      2.00143
    267      -2.7642      2.00567
    268      -2.7402      2.00896
    269      -2.7093      2.01531
    270      -2.6611      2.03104
    271      -2.6563      2.03298
    272      -2.5988      2.05874
    273      -2.5539      2.07087
    274      -2.5466      2.07072
    275      -2.5071      2.05067
    276      -2.4906      2.02940
    277      -2.4610      1.96499
    278      -2.4555      1.94871
    279      -2.4127      1.77246
    280      -2.3963      1.68039
    281       2.6600     -0.00000
    282       3.1166      0.00000
    283       3.6635      0.00000
    284       4.0495      0.00000
    285       4.3756      0.00000
    286       4.4004      0.00000
    287       4.4762      0.00000
    288       4.5732      0.00000
    289       4.6436      0.00000
    290       4.8574      0.00000
    291       4.9530      0.00000
    292       5.0568      0.00000
    293       5.1104      0.00000
    294       5.2979      0.00000
    295       5.3028      0.00000
    296       5.3870      0.00000
    297       5.4146      0.00000
    298       5.4430      0.00000
    299       5.5334      0.00000
    300       5.5526      0.00000
    301       5.5913      0.00000
    302       5.7022      0.00000
    303       5.7786      0.00000
    304       5.8446      0.00000
    305       5.8532      0.00000
    306       5.9516      0.00000
    307       6.0273      0.00000
    308       6.0954      0.00000
    309       6.1648      0.00000
    310       6.2247      0.00000
    311       6.2503      0.00000
    312       6.2804      0.00000
    313       6.3480      0.00000
    314       6.3777      0.00000
    315       6.4147      0.00000
    316       6.4536      0.00000
    317       6.4824      0.00000
    318       6.5006      0.00000
    319       6.5538      0.00000
    320       6.5655      0.00000
    321       6.6093      0.00000
    322       6.6176      0.00000
    323       6.6509      0.00000
    324       6.6851      0.00000
    325       6.7004      0.00000
    326       6.7526      0.00000
    327       6.7958      0.00000
    328       6.7978      0.00000
    329       6.8652      0.00000
    330       6.8914      0.00000
    331       6.9263      0.00000
    332       6.9323      0.00000
    333       6.9467      0.00000
    334       6.9985      0.00000
    335       7.0310      0.00000
    336       7.0465      0.00000
    337       7.0880      0.00000
    338       7.1023      0.00000
    339       7.1675      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1761      2.00000
      2     -21.7372      2.00000
      3     -21.5879      2.00000
      4     -21.5316      2.00000
      5     -21.4563      2.00000
      6     -21.4525      2.00000
      7     -21.4058      2.00000
      8     -21.3429      2.00000
      9     -21.2868      2.00000
     10     -21.2565      2.00000
     11     -21.2319      2.00000
     12     -21.2165      2.00000
     13     -21.1695      2.00000
     14     -21.1528      2.00000
     15     -21.1379      2.00000
     16     -21.1255      2.00000
     17     -21.0528      2.00000
     18     -21.0074      2.00000
     19     -20.8179      2.00000
     20     -20.7710      2.00000
     21     -20.7385      2.00000
     22     -20.7378      2.00000
     23     -20.6768      2.00000
     24     -20.6241      2.00000
     25     -20.5122      2.00000
     26     -20.4834      2.00000
     27     -20.4608      2.00000
     28     -20.4427      2.00000
     29     -20.4280      2.00000
     30     -20.3846      2.00000
     31     -20.2752      2.00000
     32     -20.2406      2.00000
     33     -20.2245      2.00000
     34     -20.1758      2.00000
     35     -20.1655      2.00000
     36     -20.1525      2.00000
     37     -20.1258      2.00000
     38     -20.0772      2.00000
     39     -20.0424      2.00000
     40     -20.0326      2.00000
     41     -19.9824      2.00000
     42     -19.9309      2.00000
     43     -19.9141      2.00000
     44     -19.8959      2.00000
     45     -19.8845      2.00000
     46     -19.8580      2.00000
     47     -19.8314      2.00000
     48     -19.7951      2.00000
     49     -19.7833      2.00000
     50     -19.7653      2.00000
     51     -19.7405      2.00000
     52     -19.7282      2.00000
     53     -19.7089      2.00000
     54     -19.7059      2.00000
     55     -19.6900      2.00000
     56     -19.6879      2.00000
     57     -19.6650      2.00000
     58     -19.6579      2.00000
     59     -19.6494      2.00000
     60     -19.6418      2.00000
     61     -19.6373      2.00000
     62     -19.6305      2.00000
     63     -19.6259      2.00000
     64     -19.6129      2.00000
     65     -19.5971      2.00000
     66     -19.5753      2.00000
     67     -19.5697      2.00000
     68     -19.5493      2.00000
     69     -19.5458      2.00000
     70     -19.3959      2.00000
     71     -11.3050      2.00000
     72     -11.2145      2.00000
     73     -11.0136      2.00000
     74     -10.9116      2.00000
     75     -10.8615      2.00000
     76     -10.7230      2.00000
     77     -10.5234      2.00000
     78     -10.4988      2.00000
     79     -10.4596      2.00000
     80     -10.4310      2.00000
     81     -10.3787      2.00000
     82     -10.3706      2.00000
     83     -10.3370      2.00000
     84     -10.1845      2.00000
     85      -9.8749      2.00000
     86      -9.8294      2.00000
     87      -9.7920      2.00000
     88      -9.6703      2.00000
     89      -9.3877      2.00000
     90      -9.1590      2.00000
     91      -9.1287      2.00000
     92      -9.0774      2.00000
     93      -9.0595      2.00000
     94      -9.0442      2.00000
     95      -9.0026      2.00000
     96      -8.9220      2.00000
     97      -8.8876      2.00000
     98      -8.8055      2.00000
     99      -8.7352      2.00000
    100      -8.7301      2.00000
    101      -8.6880      2.00000
    102      -8.5287      2.00000
    103      -8.3717      2.00000
    104      -8.3509      2.00000
    105      -8.2833      2.00000
    106      -8.2045      2.00000
    107      -8.1639      2.00000
    108      -8.0838      2.00000
    109      -8.0473      2.00000
    110      -8.0122      2.00000
    111      -8.0101      2.00000
    112      -7.9992      2.00000
    113      -7.9367      2.00000
    114      -7.8646      2.00000
    115      -7.8376      2.00000
    116      -7.8203      2.00000
    117      -7.8135      2.00000
    118      -7.7723      2.00000
    119      -7.7441      2.00000
    120      -7.7045      2.00000
    121      -7.6785      2.00000
    122      -7.6306      2.00000
    123      -7.6024      2.00000
    124      -7.5868      2.00000
    125      -7.5560      2.00000
    126      -7.5486      2.00000
    127      -7.5094      2.00000
    128      -7.5033      2.00000
    129      -7.4774      2.00000
    130      -7.4484      2.00000
    131      -7.4087      2.00000
    132      -7.4006      2.00000
    133      -7.3594      2.00000
    134      -7.3483      2.00000
    135      -7.3344      2.00000
    136      -7.2960      2.00000
    137      -7.2457      2.00000
    138      -7.2379      2.00000
    139      -6.9690      2.00000
    140      -6.8872      2.00000
    141      -6.7272      2.00000
    142      -6.4043      2.00000
    143      -5.9770      2.00000
    144      -5.8698      2.00000
    145      -5.7267      2.00000
    146      -5.7103      2.00000
    147      -5.6915      2.00000
    148      -5.5831      2.00000
    149      -5.5632      2.00000
    150      -5.4742      2.00000
    151      -5.4504      2.00000
    152      -5.4128      2.00000
    153      -5.3901      2.00000
    154      -5.3586      2.00000
    155      -5.3212      2.00000
    156      -5.2865      2.00000
    157      -5.2435      2.00000
    158      -5.2159      2.00000
    159      -5.2051      2.00000
    160      -5.1811      2.00000
    161      -5.1636      2.00000
    162      -5.1411      2.00000
    163      -5.1306      2.00000
    164      -5.1011      2.00000
    165      -5.0696      2.00000
    166      -5.0608      2.00000
    167      -5.0417      2.00000
    168      -5.0179      2.00000
    169      -5.0099      2.00000
    170      -4.9736      2.00000
    171      -4.9574      2.00000
    172      -4.9315      2.00000
    173      -4.9211      2.00000
    174      -4.8995      2.00000
    175      -4.8840      2.00000
    176      -4.8617      2.00000
    177      -4.8348      2.00000
    178      -4.7750      2.00000
    179      -4.7564      2.00000
    180      -4.7285      2.00000
    181      -4.6967      2.00000
    182      -4.6658      2.00000
    183      -4.6256      2.00000
    184      -4.6075      2.00000
    185      -4.5912      2.00000
    186      -4.5601      2.00000
    187      -4.5473      2.00000
    188      -4.5329      2.00000
    189      -4.5107      2.00000
    190      -4.4722      2.00000
    191      -4.4638      2.00000
    192      -4.4417      2.00000
    193      -4.4299      2.00000
    194      -4.4119      2.00000
    195      -4.3941      2.00000
    196      -4.3640      2.00000
    197      -4.3280      2.00000
    198      -4.2780      2.00000
    199      -4.2740      2.00000
    200      -4.2589      2.00000
    201      -4.2515      2.00000
    202      -4.2103      2.00000
    203      -4.1747      2.00000
    204      -4.1308      2.00000
    205      -4.1144      2.00000
    206      -4.1029      2.00000
    207      -4.0918      2.00000
    208      -4.0525      2.00000
    209      -4.0372      2.00000
    210      -4.0224      2.00000
    211      -4.0028      2.00000
    212      -3.9822      2.00000
    213      -3.9652      2.00000
    214      -3.9568      2.00000
    215      -3.9435      2.00000
    216      -3.9189      2.00000
    217      -3.8993      2.00000
    218      -3.8447      2.00000
    219      -3.8084      2.00000
    220      -3.7931      2.00000
    221      -3.7797      2.00000
    222      -3.7710      2.00000
    223      -3.7490      2.00000
    224      -3.7372      2.00000
    225      -3.7185      2.00000
    226      -3.7099      2.00000
    227      -3.6682      2.00000
    228      -3.6326      2.00000
    229      -3.6191      2.00000
    230      -3.6112      2.00000
    231      -3.5939      2.00000
    232      -3.5663      2.00000
    233      -3.5500      2.00000
    234      -3.4978      2.00000
    235      -3.4882      2.00000
    236      -3.4598      2.00000
    237      -3.4429      2.00000
    238      -3.4162      2.00000
    239      -3.3953      2.00000
    240      -3.3797      2.00000
    241      -3.3536      2.00000
    242      -3.2803      2.00000
    243      -3.2567      2.00000
    244      -3.2462      2.00000
    245      -3.2311      2.00000
    246      -3.2104      2.00000
    247      -3.1874      2.00000
    248      -3.1740      2.00000
    249      -3.1553      2.00000
    250      -3.1357      2.00000
    251      -3.1055      2.00000
    252      -3.0725      2.00000
    253      -3.0672      2.00000
    254      -3.0458      2.00000
    255      -3.0207      2.00001
    256      -3.0109      2.00001
    257      -2.9751      2.00002
    258      -2.9708      2.00003
    259      -2.9554      2.00004
    260      -2.9308      2.00009
    261      -2.9213      2.00012
    262      -2.9019      2.00021
    263      -2.8705      2.00049
    264      -2.8422      2.00101
    265      -2.8238      2.00156
    266      -2.8153      2.00191
    267      -2.7916      2.00322
    268      -2.7252      2.01172
    269      -2.7118      2.01471
    270      -2.6993      2.01798
    271      -2.6324      2.04350
    272      -2.6081      2.05468
    273      -2.5971      2.05944
    274      -2.5639      2.06985
    275      -2.5312      2.06726
    276      -2.4907      2.02947
    277      -2.4886      2.02614
    278      -2.4477      1.92326
    279      -2.4443      1.91141
    280      -2.4135      1.77665
    281       2.9273     -0.00000
    282       3.5336      0.00000
    283       3.6196      0.00000
    284       3.7784      0.00000
    285       4.0622      0.00000
    286       4.2125      0.00000
    287       4.4638      0.00000
    288       4.6628      0.00000
    289       4.7069      0.00000
    290       4.7293      0.00000
    291       4.8069      0.00000
    292       4.8747      0.00000
    293       5.0370      0.00000
    294       5.1278      0.00000
    295       5.2013      0.00000
    296       5.3418      0.00000
    297       5.4576      0.00000
    298       5.5895      0.00000
    299       5.6424      0.00000
    300       5.6560      0.00000
    301       5.7753      0.00000
    302       5.8004      0.00000
    303       5.8277      0.00000
    304       5.8817      0.00000
    305       5.9445      0.00000
    306       5.9765      0.00000
    307       6.0261      0.00000
    308       6.0991      0.00000
    309       6.1641      0.00000
    310       6.2103      0.00000
    311       6.2174      0.00000
    312       6.2485      0.00000
    313       6.2882      0.00000
    314       6.3437      0.00000
    315       6.4070      0.00000
    316       6.4569      0.00000
    317       6.4891      0.00000
    318       6.5321      0.00000
    319       6.5888      0.00000
    320       6.6167      0.00000
    321       6.6468      0.00000
    322       6.6743      0.00000
    323       6.7181      0.00000
    324       6.7270      0.00000
    325       6.7734      0.00000
    326       6.8288      0.00000
    327       6.8371      0.00000
    328       6.8634      0.00000
    329       6.8649      0.00000
    330       6.9065      0.00000
    331       6.9237      0.00000
    332       6.9511      0.00000
    333       6.9670      0.00000
    334       6.9867      0.00000
    335       7.0153      0.00000
    336       7.0291      0.00000
    337       7.0637      0.00000
    338       7.1009      0.00000
    339       7.1324      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.1846      2.00000
      2     -21.6664      2.00000
      3     -21.5843      2.00000
      4     -21.5507      2.00000
      5     -21.5118      2.00000
      6     -21.4560      2.00000
      7     -21.4330      2.00000
      8     -21.3309      2.00000
      9     -21.2594      2.00000
     10     -21.2301      2.00000
     11     -21.2227      2.00000
     12     -21.2131      2.00000
     13     -21.1884      2.00000
     14     -21.1757      2.00000
     15     -21.1286      2.00000
     16     -21.1197      2.00000
     17     -21.1092      2.00000
     18     -20.9313      2.00000
     19     -20.8532      2.00000
     20     -20.8180      2.00000
     21     -20.7652      2.00000
     22     -20.7353      2.00000
     23     -20.6497      2.00000
     24     -20.5578      2.00000
     25     -20.5215      2.00000
     26     -20.4895      2.00000
     27     -20.4608      2.00000
     28     -20.4260      2.00000
     29     -20.4084      2.00000
     30     -20.4019      2.00000
     31     -20.3030      2.00000
     32     -20.2612      2.00000
     33     -20.1996      2.00000
     34     -20.1962      2.00000
     35     -20.1919      2.00000
     36     -20.1871      2.00000
     37     -20.1130      2.00000
     38     -20.0630      2.00000
     39     -20.0325      2.00000
     40     -20.0181      2.00000
     41     -19.9684      2.00000
     42     -19.9229      2.00000
     43     -19.9165      2.00000
     44     -19.8826      2.00000
     45     -19.8616      2.00000
     46     -19.8503      2.00000
     47     -19.8179      2.00000
     48     -19.8007      2.00000
     49     -19.7640      2.00000
     50     -19.7467      2.00000
     51     -19.7369      2.00000
     52     -19.7261      2.00000
     53     -19.7151      2.00000
     54     -19.7038      2.00000
     55     -19.6890      2.00000
     56     -19.6775      2.00000
     57     -19.6665      2.00000
     58     -19.6622      2.00000
     59     -19.6588      2.00000
     60     -19.6470      2.00000
     61     -19.6234      2.00000
     62     -19.6147      2.00000
     63     -19.6109      2.00000
     64     -19.6096      2.00000
     65     -19.6051      2.00000
     66     -19.6042      2.00000
     67     -19.5948      2.00000
     68     -19.5923      2.00000
     69     -19.5650      2.00000
     70     -19.3917      2.00000
     71     -11.3360      2.00000
     72     -11.2634      2.00000
     73     -11.0479      2.00000
     74     -10.9203      2.00000
     75     -10.7345      2.00000
     76     -10.6698      2.00000
     77     -10.5591      2.00000
     78     -10.4691      2.00000
     79     -10.4364      2.00000
     80     -10.3871      2.00000
     81     -10.3603      2.00000
     82     -10.3589      2.00000
     83     -10.3337      2.00000
     84     -10.2929      2.00000
     85      -9.9126      2.00000
     86      -9.8949      2.00000
     87      -9.7454      2.00000
     88      -9.6911      2.00000
     89      -9.3046      2.00000
     90      -9.1384      2.00000
     91      -9.1268      2.00000
     92      -9.0808      2.00000
     93      -9.0791      2.00000
     94      -9.0388      2.00000
     95      -8.9820      2.00000
     96      -8.9692      2.00000
     97      -8.9098      2.00000
     98      -8.7409      2.00000
     99      -8.7268      2.00000
    100      -8.5671      2.00000
    101      -8.5016      2.00000
    102      -8.4535      2.00000
    103      -8.4146      2.00000
    104      -8.3882      2.00000
    105      -8.3603      2.00000
    106      -8.2745      2.00000
    107      -8.2700      2.00000
    108      -8.2489      2.00000
    109      -8.2036      2.00000
    110      -8.1032      2.00000
    111      -7.9936      2.00000
    112      -7.9557      2.00000
    113      -7.9355      2.00000
    114      -7.8759      2.00000
    115      -7.8539      2.00000
    116      -7.8151      2.00000
    117      -7.7882      2.00000
    118      -7.7810      2.00000
    119      -7.7196      2.00000
    120      -7.6720      2.00000
    121      -7.6520      2.00000
    122      -7.6330      2.00000
    123      -7.6023      2.00000
    124      -7.5749      2.00000
    125      -7.5615      2.00000
    126      -7.5527      2.00000
    127      -7.5323      2.00000
    128      -7.5090      2.00000
    129      -7.4884      2.00000
    130      -7.4629      2.00000
    131      -7.4295      2.00000
    132      -7.4094      2.00000
    133      -7.3977      2.00000
    134      -7.3478      2.00000
    135      -7.2911      2.00000
    136      -7.2810      2.00000
    137      -7.2527      2.00000
    138      -7.1898      2.00000
    139      -6.9555      2.00000
    140      -6.9192      2.00000
    141      -6.7461      2.00000
    142      -6.3524      2.00000
    143      -6.0019      2.00000
    144      -5.8597      2.00000
    145      -5.6990      2.00000
    146      -5.6452      2.00000
    147      -5.5191      2.00000
    148      -5.4957      2.00000
    149      -5.4905      2.00000
    150      -5.4622      2.00000
    151      -5.4229      2.00000
    152      -5.4102      2.00000
    153      -5.3896      2.00000
    154      -5.3803      2.00000
    155      -5.3572      2.00000
    156      -5.3397      2.00000
    157      -5.3218      2.00000
    158      -5.2895      2.00000
    159      -5.2587      2.00000
    160      -5.2269      2.00000
    161      -5.2017      2.00000
    162      -5.1592      2.00000
    163      -5.1490      2.00000
    164      -5.0821      2.00000
    165      -5.0529      2.00000
    166      -5.0350      2.00000
    167      -5.0220      2.00000
    168      -5.0015      2.00000
    169      -4.9653      2.00000
    170      -4.9508      2.00000
    171      -4.9372      2.00000
    172      -4.9132      2.00000
    173      -4.8975      2.00000
    174      -4.8873      2.00000
    175      -4.8684      2.00000
    176      -4.8029      2.00000
    177      -4.7773      2.00000
    178      -4.7481      2.00000
    179      -4.7409      2.00000
    180      -4.7123      2.00000
    181      -4.6919      2.00000
    182      -4.6786      2.00000
    183      -4.6578      2.00000
    184      -4.6477      2.00000
    185      -4.6234      2.00000
    186      -4.6082      2.00000
    187      -4.6017      2.00000
    188      -4.5711      2.00000
    189      -4.5520      2.00000
    190      -4.5117      2.00000
    191      -4.4938      2.00000
    192      -4.4709      2.00000
    193      -4.4359      2.00000
    194      -4.4205      2.00000
    195      -4.4068      2.00000
    196      -4.3727      2.00000
    197      -4.3378      2.00000
    198      -4.3193      2.00000
    199      -4.2994      2.00000
    200      -4.2577      2.00000
    201      -4.2211      2.00000
    202      -4.1863      2.00000
    203      -4.1550      2.00000
    204      -4.1340      2.00000
    205      -4.1060      2.00000
    206      -4.1001      2.00000
    207      -4.0702      2.00000
    208      -4.0546      2.00000
    209      -4.0483      2.00000
    210      -4.0171      2.00000
    211      -4.0042      2.00000
    212      -3.9744      2.00000
    213      -3.9487      2.00000
    214      -3.9287      2.00000
    215      -3.9197      2.00000
    216      -3.9037      2.00000
    217      -3.8698      2.00000
    218      -3.8553      2.00000
    219      -3.8349      2.00000
    220      -3.8066      2.00000
    221      -3.7983      2.00000
    222      -3.7664      2.00000
    223      -3.7532      2.00000
    224      -3.7480      2.00000
    225      -3.7040      2.00000
    226      -3.6723      2.00000
    227      -3.6653      2.00000
    228      -3.6570      2.00000
    229      -3.6192      2.00000
    230      -3.5761      2.00000
    231      -3.5514      2.00000
    232      -3.5424      2.00000
    233      -3.5270      2.00000
    234      -3.5067      2.00000
    235      -3.4629      2.00000
    236      -3.4486      2.00000
    237      -3.4418      2.00000
    238      -3.4115      2.00000
    239      -3.3755      2.00000
    240      -3.3449      2.00000
    241      -3.3256      2.00000
    242      -3.2800      2.00000
    243      -3.2566      2.00000
    244      -3.2490      2.00000
    245      -3.2108      2.00000
    246      -3.2079      2.00000
    247      -3.1948      2.00000
    248      -3.1895      2.00000
    249      -3.1540      2.00000
    250      -3.1376      2.00000
    251      -3.1330      2.00000
    252      -3.1117      2.00000
    253      -3.0961      2.00000
    254      -3.0628      2.00000
    255      -3.0501      2.00000
    256      -3.0443      2.00000
    257      -3.0157      2.00001
    258      -2.9854      2.00002
    259      -2.9644      2.00003
    260      -2.9568      2.00004
    261      -2.9088      2.00018
    262      -2.8901      2.00029
    263      -2.8691      2.00051
    264      -2.8554      2.00073
    265      -2.8421      2.00101
    266      -2.8137      2.00198
    267      -2.7956      2.00295
    268      -2.7412      2.00879
    269      -2.7243      2.01190
    270      -2.6927      2.01989
    271      -2.6162      2.05099
    272      -2.6059      2.05566
    273      -2.5981      2.05904
    274      -2.5632      2.06995
    275      -2.5116      2.05500
    276      -2.4981      2.04015
    277      -2.4700      1.98849
    278      -2.4488      1.92695
    279      -2.4295      1.85254
    280      -2.4213      1.81536
    281       3.1453      0.00000
    282       3.3580      0.00000
    283       3.5948      0.00000
    284       3.6089      0.00000
    285       4.0932      0.00000
    286       4.2264      0.00000
    287       4.4186      0.00000
    288       4.6123      0.00000
    289       4.6789      0.00000
    290       4.7185      0.00000
    291       4.8492      0.00000
    292       4.9686      0.00000
    293       5.1165      0.00000
    294       5.1342      0.00000
    295       5.2924      0.00000
    296       5.3402      0.00000
    297       5.4880      0.00000
    298       5.5648      0.00000
    299       5.6295      0.00000
    300       5.6819      0.00000
    301       5.7258      0.00000
    302       5.7482      0.00000
    303       5.7914      0.00000
    304       5.8560      0.00000
    305       5.9126      0.00000
    306       5.9555      0.00000
    307       6.0282      0.00000
    308       6.0734      0.00000
    309       6.1218      0.00000
    310       6.1732      0.00000
    311       6.2266      0.00000
    312       6.2801      0.00000
    313       6.3197      0.00000
    314       6.4169      0.00000
    315       6.4562      0.00000
    316       6.4830      0.00000
    317       6.5067      0.00000
    318       6.5081      0.00000
    319       6.5534      0.00000
    320       6.5692      0.00000
    321       6.6056      0.00000
    322       6.6821      0.00000
    323       6.6933      0.00000
    324       6.7226      0.00000
    325       6.7271      0.00000
    326       6.7764      0.00000
    327       6.8421      0.00000
    328       6.8722      0.00000
    329       6.8857      0.00000
    330       6.9093      0.00000
    331       6.9370      0.00000
    332       6.9789      0.00000
    333       7.0005      0.00000
    334       7.0185      0.00000
    335       7.0583      0.00000
    336       7.0942      0.00000
    337       7.1206      0.00000
    338       7.1443      0.00000
    339       7.1701      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.1659      2.00000
      2     -21.6940      2.00000
      3     -21.5384      2.00000
      4     -21.5311      2.00000
      5     -21.4733      2.00000
      6     -21.4344      2.00000
      7     -21.4113      2.00000
      8     -21.3892      2.00000
      9     -21.3696      2.00000
     10     -21.3483      2.00000
     11     -21.2888      2.00000
     12     -21.2596      2.00000
     13     -21.1632      2.00000
     14     -21.1262      2.00000
     15     -21.0924      2.00000
     16     -21.0576      2.00000
     17     -21.0075      2.00000
     18     -20.9319      2.00000
     19     -20.9048      2.00000
     20     -20.8103      2.00000
     21     -20.7733      2.00000
     22     -20.7668      2.00000
     23     -20.6683      2.00000
     24     -20.5763      2.00000
     25     -20.5472      2.00000
     26     -20.5309      2.00000
     27     -20.4489      2.00000
     28     -20.4199      2.00000
     29     -20.3444      2.00000
     30     -20.3071      2.00000
     31     -20.2746      2.00000
     32     -20.2538      2.00000
     33     -20.2164      2.00000
     34     -20.1713      2.00000
     35     -20.1520      2.00000
     36     -20.0952      2.00000
     37     -20.0667      2.00000
     38     -20.0260      2.00000
     39     -20.0164      2.00000
     40     -20.0030      2.00000
     41     -19.9967      2.00000
     42     -19.9930      2.00000
     43     -19.9515      2.00000
     44     -19.9049      2.00000
     45     -19.8738      2.00000
     46     -19.8471      2.00000
     47     -19.8400      2.00000
     48     -19.7994      2.00000
     49     -19.7844      2.00000
     50     -19.7700      2.00000
     51     -19.7403      2.00000
     52     -19.7191      2.00000
     53     -19.7110      2.00000
     54     -19.7089      2.00000
     55     -19.6974      2.00000
     56     -19.6837      2.00000
     57     -19.6745      2.00000
     58     -19.6715      2.00000
     59     -19.6491      2.00000
     60     -19.6470      2.00000
     61     -19.6427      2.00000
     62     -19.6283      2.00000
     63     -19.6238      2.00000
     64     -19.6134      2.00000
     65     -19.6031      2.00000
     66     -19.5966      2.00000
     67     -19.5961      2.00000
     68     -19.5922      2.00000
     69     -19.5834      2.00000
     70     -19.3876      2.00000
     71     -11.1757      2.00000
     72     -11.0203      2.00000
     73     -10.9638      2.00000
     74     -10.9340      2.00000
     75     -10.9135      2.00000
     76     -10.7406      2.00000
     77     -10.6957      2.00000
     78     -10.6601      2.00000
     79     -10.6128      2.00000
     80     -10.5654      2.00000
     81     -10.3584      2.00000
     82     -10.2808      2.00000
     83     -10.1968      2.00000
     84     -10.1641      2.00000
     85      -9.8412      2.00000
     86      -9.8188      2.00000
     87      -9.7423      2.00000
     88      -9.5815      2.00000
     89      -9.3728      2.00000
     90      -9.2967      2.00000
     91      -9.2869      2.00000
     92      -9.1285      2.00000
     93      -9.0321      2.00000
     94      -8.9569      2.00000
     95      -8.9336      2.00000
     96      -8.8844      2.00000
     97      -8.7756      2.00000
     98      -8.6996      2.00000
     99      -8.6253      2.00000
    100      -8.6131      2.00000
    101      -8.5692      2.00000
    102      -8.5039      2.00000
    103      -8.4418      2.00000
    104      -8.4149      2.00000
    105      -8.3648      2.00000
    106      -8.3254      2.00000
    107      -8.2924      2.00000
    108      -8.2728      2.00000
    109      -8.2382      2.00000
    110      -8.1118      2.00000
    111      -8.0327      2.00000
    112      -7.9437      2.00000
    113      -7.9026      2.00000
    114      -7.8978      2.00000
    115      -7.7694      2.00000
    116      -7.7560      2.00000
    117      -7.7495      2.00000
    118      -7.7268      2.00000
    119      -7.7150      2.00000
    120      -7.6807      2.00000
    121      -7.6608      2.00000
    122      -7.6442      2.00000
    123      -7.6194      2.00000
    124      -7.6012      2.00000
    125      -7.5597      2.00000
    126      -7.5432      2.00000
    127      -7.5123      2.00000
    128      -7.5007      2.00000
    129      -7.4958      2.00000
    130      -7.4647      2.00000
    131      -7.4580      2.00000
    132      -7.4101      2.00000
    133      -7.3946      2.00000
    134      -7.3495      2.00000
    135      -7.3318      2.00000
    136      -7.3004      2.00000
    137      -7.2758      2.00000
    138      -7.2372      2.00000
    139      -6.9512      2.00000
    140      -6.8730      2.00000
    141      -6.7427      2.00000
    142      -6.4062      2.00000
    143      -5.9453      2.00000
    144      -5.8680      2.00000
    145      -5.6968      2.00000
    146      -5.6318      2.00000
    147      -5.5570      2.00000
    148      -5.5490      2.00000
    149      -5.5345      2.00000
    150      -5.4672      2.00000
    151      -5.4382      2.00000
    152      -5.3866      2.00000
    153      -5.3782      2.00000
    154      -5.3450      2.00000
    155      -5.3138      2.00000
    156      -5.2900      2.00000
    157      -5.2685      2.00000
    158      -5.2526      2.00000
    159      -5.2309      2.00000
    160      -5.1978      2.00000
    161      -5.1872      2.00000
    162      -5.1663      2.00000
    163      -5.1313      2.00000
    164      -5.1085      2.00000
    165      -5.0793      2.00000
    166      -5.0600      2.00000
    167      -5.0492      2.00000
    168      -5.0038      2.00000
    169      -5.0004      2.00000
    170      -4.9808      2.00000
    171      -4.9764      2.00000
    172      -4.9263      2.00000
    173      -4.9033      2.00000
    174      -4.8636      2.00000
    175      -4.8321      2.00000
    176      -4.8164      2.00000
    177      -4.7648      2.00000
    178      -4.7606      2.00000
    179      -4.7473      2.00000
    180      -4.7308      2.00000
    181      -4.6953      2.00000
    182      -4.6829      2.00000
    183      -4.6769      2.00000
    184      -4.6520      2.00000
    185      -4.6358      2.00000
    186      -4.6159      2.00000
    187      -4.5976      2.00000
    188      -4.5816      2.00000
    189      -4.5423      2.00000
    190      -4.5220      2.00000
    191      -4.5019      2.00000
    192      -4.4621      2.00000
    193      -4.4435      2.00000
    194      -4.4120      2.00000
    195      -4.3810      2.00000
    196      -4.3251      2.00000
    197      -4.3108      2.00000
    198      -4.2776      2.00000
    199      -4.2600      2.00000
    200      -4.1998      2.00000
    201      -4.1903      2.00000
    202      -4.1730      2.00000
    203      -4.1338      2.00000
    204      -4.1243      2.00000
    205      -4.1115      2.00000
    206      -4.0815      2.00000
    207      -4.0794      2.00000
    208      -4.0536      2.00000
    209      -4.0474      2.00000
    210      -4.0123      2.00000
    211      -4.0022      2.00000
    212      -3.9903      2.00000
    213      -3.9530      2.00000
    214      -3.9366      2.00000
    215      -3.8939      2.00000
    216      -3.8799      2.00000
    217      -3.8736      2.00000
    218      -3.8568      2.00000
    219      -3.8141      2.00000
    220      -3.8112      2.00000
    221      -3.7847      2.00000
    222      -3.7629      2.00000
    223      -3.7497      2.00000
    224      -3.7398      2.00000
    225      -3.7390      2.00000
    226      -3.6999      2.00000
    227      -3.6899      2.00000
    228      -3.6859      2.00000
    229      -3.6579      2.00000
    230      -3.6457      2.00000
    231      -3.6248      2.00000
    232      -3.5940      2.00000
    233      -3.5540      2.00000
    234      -3.5239      2.00000
    235      -3.4783      2.00000
    236      -3.4596      2.00000
    237      -3.4535      2.00000
    238      -3.4223      2.00000
    239      -3.3901      2.00000
    240      -3.3602      2.00000
    241      -3.3350      2.00000
    242      -3.3009      2.00000
    243      -3.2763      2.00000
    244      -3.2717      2.00000
    245      -3.2558      2.00000
    246      -3.1912      2.00000
    247      -3.1685      2.00000
    248      -3.1525      2.00000
    249      -3.1324      2.00000
    250      -3.1256      2.00000
    251      -3.0990      2.00000
    252      -3.0605      2.00000
    253      -3.0443      2.00000
    254      -3.0211      2.00001
    255      -3.0017      2.00001
    256      -2.9901      2.00002
    257      -2.9755      2.00002
    258      -2.9655      2.00003
    259      -2.9417      2.00007
    260      -2.9349      2.00008
    261      -2.9145      2.00015
    262      -2.8948      2.00026
    263      -2.8791      2.00040
    264      -2.8682      2.00052
    265      -2.8537      2.00076
    266      -2.8256      2.00150
    267      -2.7891      2.00340
    268      -2.7552      2.00676
    269      -2.7172      2.01343
    270      -2.6966      2.01875
    271      -2.6572      2.03262
    272      -2.6171      2.05056
    273      -2.5750      2.06735
    274      -2.5434      2.07036
    275      -2.5313      2.06730
    276      -2.5286      2.06618
    277      -2.4959      2.03724
    278      -2.4874      2.02401
    279      -2.4494      1.92919
    280      -2.4379      1.88725
    281       3.3400      0.00000
    282       3.6096      0.00000
    283       3.9150      0.00000
    284       3.9914      0.00000
    285       4.0231      0.00000
    286       4.0534      0.00000
    287       4.1535      0.00000
    288       4.2370      0.00000
    289       4.5132      0.00000
    290       4.6183      0.00000
    291       4.7204      0.00000
    292       4.7724      0.00000
    293       4.9313      0.00000
    294       5.0395      0.00000
    295       5.2225      0.00000
    296       5.2705      0.00000
    297       5.3594      0.00000
    298       5.4069      0.00000
    299       5.4578      0.00000
    300       5.5509      0.00000
    301       5.6371      0.00000
    302       5.6929      0.00000
    303       5.8661      0.00000
    304       5.9619      0.00000
    305       6.0418      0.00000
    306       6.1276      0.00000
    307       6.1947      0.00000
    308       6.2139      0.00000
    309       6.2546      0.00000
    310       6.3302      0.00000
    311       6.3593      0.00000
    312       6.4230      0.00000
    313       6.4500      0.00000
    314       6.4801      0.00000
    315       6.5056      0.00000
    316       6.5462      0.00000
    317       6.5748      0.00000
    318       6.6110      0.00000
    319       6.6565      0.00000
    320       6.6715      0.00000
    321       6.6878      0.00000
    322       6.7529      0.00000
    323       6.7705      0.00000
    324       6.8089      0.00000
    325       6.8434      0.00000
    326       6.8597      0.00000
    327       6.8849      0.00000
    328       6.9057      0.00000
    329       6.9312      0.00000
    330       6.9444      0.00000
    331       6.9603      0.00000
    332       6.9956      0.00000
    333       6.9968      0.00000
    334       7.0281      0.00000
    335       7.0435      0.00000
    336       7.0657      0.00000
    337       7.1191      0.00000
    338       7.1422      0.00000
    339       7.1700      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
 19.186  26.772  -0.002  -0.000  -0.001  -0.003  -0.000  -0.002
 26.772  37.364  -0.002  -0.000  -0.001  -0.004  -0.000  -0.002
 -0.002  -0.002   4.280  -0.000   0.000   7.981  -0.000   0.000
 -0.000  -0.000  -0.000   4.279  -0.000  -0.000   7.981  -0.000
 -0.001  -0.001   0.000  -0.000   4.279   0.000  -0.000   7.981
 -0.003  -0.004   7.981  -0.000   0.000  14.895  -0.001   0.000
 -0.000  -0.000  -0.000   7.981  -0.000  -0.001  14.894  -0.001
 -0.002  -0.002   0.000  -0.000   7.981   0.000  -0.001  14.894
 total augmentation occupancy for first ion, spin component:           1
 13.356  -7.077   0.204   0.022   0.075  -0.083  -0.010  -0.033
 -7.077   3.881  -0.122  -0.015  -0.043   0.048   0.006   0.019
  0.204  -0.122   5.981   0.059  -0.117  -1.969  -0.016   0.045
  0.022  -0.015   0.059   6.439   0.020  -0.016  -2.146  -0.008
  0.075  -0.043  -0.117   0.020   5.973   0.045  -0.008  -1.963
 -0.083   0.048  -1.969  -0.016   0.045   0.668   0.005  -0.017
 -0.010   0.006  -0.016  -2.146  -0.008   0.005   0.735   0.003
 -0.033   0.019   0.045  -0.008  -1.963  -0.017   0.003   0.665


------------------------ 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   57485.51853 57427.12698-68879.43187    14.28814   310.65458  -149.44559
  Hartree 67584.35878 67198.94537-56744.33297    34.17719   301.54677   -41.55934
  E(xc)   -2611.14200 -2609.43918 -2610.87888     0.80438    -0.15149    -0.35833
  Local  ************************117733.50403   -24.10321  -614.37572   148.14346
  n-local  -803.69157  -795.33885  -779.47495    -8.89580    -0.63549    -4.12188
  augment   336.98100   331.33097   328.85188    -0.40691     0.26741     3.12840
  Kinetic 10557.97705 10467.11647 10427.03900    -8.39712     3.32863    46.92245
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -15.8976976    -25.3305487    -41.1265680      7.4666648      0.6346893      2.7091694
  in kB      -11.4501837    -18.2441158    -29.6210666      5.3778028      0.4571297      1.9512566
  external PRESSURE =     -19.7717887 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
 -----------------------------------------------------------------------------------------------
   0.499E+01 0.108E+02 0.737E+02   -.460E+01 -.101E+02 -.736E+02   -.431E+00 -.684E+00 -.202E-01   0.249E-03 0.142E-03 -.267E-03
   0.221E+01 0.775E+01 0.231E+03   -.233E+01 -.753E+01 -.231E+03   0.645E-01 -.279E+00 -.372E+00   0.960E-04 -.629E-05 -.122E-03
   0.385E+02 0.570E+02 -.456E+03   -.385E+02 -.581E+02 0.456E+03   -.485E-01 0.108E+01 -.118E+00   -.541E-04 0.207E-03 -.649E-03
   0.219E+01 -.919E+01 0.508E+03   -.254E+01 0.119E+02 -.509E+03   0.336E+00 -.270E+01 0.138E+01   0.340E-03 -.301E-03 0.710E-03
   0.190E+02 -.144E+01 -.746E+02   -.163E+02 0.227E+01 0.752E+02   -.305E+01 -.516E+00 -.142E+01   0.285E-03 -.909E-04 -.111E-03
   0.817E+01 0.272E+00 0.375E+03   -.795E+01 -.999E-01 -.375E+03   -.201E+00 -.158E+00 0.186E+00   0.184E-03 -.114E-03 0.392E-03
   -.118E+02 0.942E+01 -.213E+03   0.576E+01 -.638E+01 0.215E+03   0.615E+01 -.290E+01 -.145E+01   -.274E-03 -.200E-03 -.545E-03
   0.343E+00 0.122E+00 0.748E+02   -.353E+00 -.236E+00 -.748E+02   -.341E-01 -.570E-01 0.806E-01   0.243E-03 -.130E-03 -.218E-03
   -.335E+00 0.571E+01 0.228E+03   0.327E+00 -.532E+01 -.228E+03   0.358E-01 -.359E+00 -.291E+00   0.896E-04 0.229E-04 -.131E-03
   0.247E+02 -.592E+02 -.440E+03   -.256E+02 0.592E+02 0.441E+03   0.929E+00 -.452E-01 -.824E+00   -.214E-03 -.376E-03 -.930E-03
   0.302E+01 -.144E+02 0.509E+03   -.324E+01 0.170E+02 -.511E+03   0.238E+00 -.260E+01 0.153E+01   0.203E-03 0.163E-03 0.604E-03
   0.126E+02 0.444E+01 -.101E+03   -.120E+02 -.451E+01 0.101E+03   -.337E+00 0.554E-01 0.502E+00   0.185E-04 0.718E-04 -.324E-03
   0.663E+01 -.219E+01 0.374E+03   -.654E+01 0.217E+01 -.374E+03   -.888E-01 -.282E-01 0.257E+00   0.106E-03 0.628E-04 0.236E-03
   0.955E-02 0.117E+02 -.274E+03   0.738E+00 -.118E+02 0.274E+03   -.814E+00 0.119E+00 -.597E+00   0.941E-04 0.318E-03 -.551E-03
   -.412E+01 -.177E+01 0.805E+02   0.424E+01 0.128E+01 -.809E+02   -.551E-01 0.407E+00 0.234E+00   -.243E-03 -.205E-04 -.245E-03
   -.637E+01 0.638E+01 0.227E+03   0.636E+01 -.605E+01 -.227E+03   0.742E-01 -.330E+00 0.170E+00   -.633E-04 -.249E-04 0.692E-04
   -.416E+02 0.906E+02 -.487E+03   0.388E+02 -.865E+02 0.485E+03   0.267E+01 -.409E+01 0.231E+01   0.459E-04 -.613E-04 -.578E-03
   -.579E+01 -.438E+01 0.511E+03   0.535E+01 0.719E+01 -.512E+03   0.452E+00 -.279E+01 0.152E+01   -.314E-03 -.174E-03 0.717E-03
   0.828E+00 -.157E+02 -.668E+02   -.130E+01 0.170E+02 0.663E+02   0.298E+00 -.403E+00 0.256E+00   -.109E-03 -.740E-04 -.402E-03
   -.123E+01 0.632E+00 0.381E+03   0.128E+01 -.686E+00 -.380E+03   -.129E-01 0.508E-01 -.445E+00   -.177E-03 -.122E-03 0.289E-03
   -.820E+01 -.210E+02 -.226E+03   0.107E+02 0.210E+02 0.225E+03   -.257E+01 -.484E-01 0.139E+01   0.238E-04 -.158E-03 -.573E-03
   -.325E+01 -.838E+01 0.745E+02   0.307E+01 0.742E+01 -.741E+02   0.122E+00 0.888E+00 -.239E+00   -.234E-03 0.590E-05 -.236E-03
   0.424E-02 0.451E+01 0.232E+03   0.265E+00 -.429E+01 -.232E+03   -.285E+00 -.182E+00 0.177E+00   -.126E-03 0.421E-04 0.597E-04
   -.234E+02 -.751E+02 -.460E+03   0.202E+02 0.766E+02 0.465E+03   0.332E+01 -.155E+01 -.505E+01   0.388E-03 0.380E-03 -.789E-03
   -.655E+01 -.672E+01 0.512E+03   0.596E+01 0.951E+01 -.514E+03   0.587E+00 -.278E+01 0.153E+01   -.291E-03 0.244E-03 0.701E-03
   -.443E+01 0.249E+01 -.103E+03   0.355E+01 -.401E+01 0.102E+03   0.123E+01 0.854E+00 0.224E+01   -.102E-04 0.986E-04 -.399E-03
   -.262E+01 -.648E+01 0.385E+03   0.242E+01 0.607E+01 -.385E+03   0.205E+00 0.394E+00 -.210E+00   -.767E-04 0.756E-04 0.954E-04
   -.297E+02 0.200E+02 -.279E+03   0.261E+02 -.200E+02 0.279E+03   0.354E+01 -.179E+00 0.742E+00   -.112E-03 0.186E-03 -.502E-03
   -.262E+02 0.246E+02 -.545E+03   0.301E+02 -.243E+02 0.542E+03   -.380E+01 -.237E+00 0.278E+01   0.334E-03 -.359E-03 -.561E-03
   -.418E+01 0.643E+02 -.567E+03   0.175E+01 -.634E+02 0.564E+03   0.246E+01 -.982E+00 0.290E+01   -.165E-03 -.409E-03 -.767E-03
   0.322E+02 -.258E+02 -.548E+03   -.267E+02 0.248E+02 0.552E+03   -.564E+01 0.955E+00 -.388E+01   -.539E-03 -.207E-03 -.798E-03
   0.762E+02 -.479E+02 0.903E+03   -.960E+02 0.410E+02 -.928E+03   0.198E+02 0.690E+01 0.254E+02   0.371E-03 0.412E-05 0.592E-03
   0.539E+02 -.258E+02 -.115E+03   -.642E+02 0.379E+02 0.127E+03   0.102E+02 -.121E+02 -.130E+02   0.195E-03 0.190E-03 -.339E-03
   0.108E+03 0.539E+01 0.458E+03   -.132E+03 -.711E+01 -.457E+03   0.240E+02 0.176E+01 -.454E+00   0.247E-03 -.107E-03 0.121E-03
   0.771E+02 0.100E+03 -.340E+03   -.848E+02 -.111E+03 0.321E+03   0.762E+01 0.110E+02 0.192E+02   -.749E-04 0.119E-03 -.737E-03
   -.382E+02 0.794E+02 0.863E+03   0.317E+02 -.109E+03 -.848E+03   0.656E+01 0.291E+02 -.146E+02   0.353E-03 -.663E-03 0.556E-03
   -.616E+02 -.285E+02 0.708E+02   0.800E+02 0.380E+02 -.797E+02   -.185E+02 -.961E+01 0.889E+01   0.328E-03 0.463E-04 -.227E-03
   -.858E+02 0.656E+01 0.447E+03   0.107E+03 -.914E+01 -.447E+03   -.212E+02 0.246E+01 -.274E+00   0.737E-04 -.506E-04 0.245E-03
   0.151E+02 -.240E+02 -.625E+03   -.598E+01 0.110E+02 0.644E+03   -.914E+01 0.130E+02 -.183E+02   -.266E-03 -.613E-03 -.116E-02
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 -----------------------------------------------------------------------------------------------
   -.965E+02 -.788E+02 0.538E+02   0.284E-12 -.796E-12 0.165E-11   0.965E+02 0.788E+02 -.537E+02   -.416E-03 -.178E-02 -.168E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.20464      1.27146      9.04671        -0.038989      0.032913      0.033888
      3.59852      1.21201      7.19910        -0.059520     -0.051808      0.028394
      2.94585      0.87028     14.26728        -0.015379     -0.041181      0.142951
      0.93550      3.87752      3.50982        -0.014763     -0.010606      0.087483
      0.86725      3.72603     10.84013        -0.262068      0.315153     -0.740370
      3.38170      3.61775      5.35951         0.016580      0.014473      0.077316
      3.32988      3.38669     12.57236         0.104742      0.150053     -0.033445
      1.21249      6.15458      8.95201        -0.043373     -0.170676      0.103956
      3.65594      6.08705      7.18763         0.027263      0.026251      0.120231
      3.08480      5.79617     14.37326        -0.015441     -0.065325      0.006044
      1.06302      8.73520      3.43736         0.019565     -0.009635      0.091259
      0.81718      8.54004     10.86348         0.232551     -0.014960     -0.040694
      3.46113      8.49872      5.35635        -0.001166     -0.049902      0.101656
      3.32127      8.20368     12.61956        -0.066787     -0.014412     -0.004015
      6.04509      1.69179      9.06343         0.060326     -0.081636     -0.216724
      8.42924      0.96791      7.22369         0.064549     -0.002983      0.001489
      7.88824      1.21666     14.47788        -0.123401      0.001955     -0.035150
      5.77098      3.59982      3.48316         0.012291      0.021474      0.074440
      5.80366      4.14238     10.80307        -0.178232      0.891903     -0.253105
      8.20936      3.39079      5.37960         0.033416     -0.002762      0.101749
      8.12479      3.45012     12.56225        -0.021758     -0.013628     -0.014361
      6.11699      6.61877      9.02632        -0.058952     -0.068644      0.128008
      8.49158      5.89577      7.15046        -0.015298      0.033786      0.098507
      7.92050      6.43732     15.33041         0.134708      0.033991     -0.199925
      5.84218      8.47711      3.46119        -0.001259      0.010517      0.082850
      5.70641      9.01642     10.85556         0.347482     -0.667207      0.462502
      8.30775      8.28976      5.30811         0.002876     -0.014420      0.121654
      8.14353      8.34912     12.78104        -0.108737     -0.157593      0.044563
      9.38417      3.79237     15.25112         0.033648      0.128135     -0.039936
      5.24462      2.20821     15.29239         0.026966     -0.131783     -0.077759
      5.80843      4.91571     16.84852        -0.094076      0.024950      0.036741
      0.65333      0.17188      2.42458        -0.010489     -0.011724     -0.032335
      0.74994      0.30361     10.27605        -0.122356      0.025396     -0.112933
      2.89341      2.36961      6.29161        -0.004213      0.040816     -0.021698
      2.95296      1.81801     12.92926         0.014105     -0.015860     -0.034653
      1.46045      2.64167      2.52413         0.008536      0.008496     -0.041600
      1.47769      2.71859      9.72552        -0.031558     -0.108325     -0.066715
      4.03057      4.79419      6.27937         0.008253     -0.113077     -0.063595
      3.42554      4.28276     13.92919        -0.004474      0.022403      0.041591
      4.48867      3.03385      4.31613         0.057530     -0.022134     -0.051325
      4.32554      3.67707     11.26406        -0.494300     -0.709529      1.244770
      2.12600      4.26732      4.55778        -0.074959      0.019395     -0.054962
      1.88680      3.95653     12.03997         0.005847     -0.032494      0.025942
      2.56083      0.70821      8.35057         0.038091     -0.001249     -0.027067
      1.46131      0.70889     14.92593        -0.020653      0.010970     -0.056195
      0.09234      1.43359      7.87808        -0.020730      0.027456     -0.042513
      8.73964      2.26174     15.42562        -0.022886      0.005443      0.070951
      0.45069      5.09392      2.57366         0.006141     -0.002613     -0.018308
      0.64666      5.15975     10.10701        -0.245921      0.132924     -0.356542
      2.96019      7.25541      6.28748        -0.025948      0.085470     -0.071957
      3.62022      6.70550     13.12814         0.041987     -0.049215      0.003851
      1.57142      7.45479      2.50207         0.002464     -0.011818     -0.032875
      1.35941      7.60751      9.65855        -0.022913      0.102790      0.086895
      4.06550      9.69238      6.28906         0.017194     -0.063703     -0.043917
      3.64246      9.20438     13.86377         0.017550     -0.016325      0.015522
      4.59993      7.91068      4.35144         0.060112      0.008252     -0.046878
      4.24174      8.50351     11.33393         0.337617      0.224905     -0.422762
      2.23129      9.13437      4.50555        -0.071113      0.022544     -0.056163
      1.77200      8.46058     12.18141         0.008934      0.016546     -0.022584
      2.65578      5.64968      8.40041         0.020122      0.022105     -0.055102
      0.23574      6.28246      7.66394         0.009822      0.049290     -0.056160
      9.00631      5.28094     15.90152        -0.135608      0.065042      0.016057
      5.39286      9.64919      2.45196         0.026069     -0.018471     -0.027763
      5.56414      0.80571     10.34677         0.075689     -0.041319      0.244843
      7.92117      1.92295      6.01240        -0.024139      0.064337     -0.028596
      7.60508      1.96752     13.04200         0.015992      0.040163      0.026466
      6.29447      2.33133      2.54012        -0.008392     -0.005421     -0.031656
      6.37552      3.18754      9.61375         0.067035     -0.058334      0.195476
      8.52188      4.35878      6.64657        -0.007126     -0.109368     -0.090450
      8.94213      4.19043     13.73324        -0.020708     -0.006612     -0.026647
      9.45771      3.23266      4.35854         0.092147     -0.016281     -0.078466
      9.17844      3.20512     11.41567         1.070773     -0.331214     -1.689105
      6.93539      3.97313      4.56129        -0.068713      0.020190     -0.051917
      6.84193      4.26393     12.05297        -0.036769      0.006748     -0.018850
      7.34988      0.97375      8.43341        -0.093444      0.027853      0.062546
      6.47390      1.05724     15.31346        -0.094850      0.108496     -0.040654
      4.90850      1.83569      7.92020         0.038445      0.015222      0.052308
      3.80305      1.48586     15.52701         0.066492      0.029498     -0.060688
      5.35614      4.78866      2.48025         0.012940      0.009937     -0.045769
      5.68422      5.66589     10.26642        -0.202032      0.033770     -0.331428
      8.00619      6.80270      5.89388        -0.016156      0.078652     -0.071530
      8.04245      7.00942     13.76292         0.020694      0.059958      0.021748
      6.33458      7.19421      2.52223         0.011928      0.003761     -0.029333
      6.27448      8.11851      9.63065        -0.021928      0.119054     -0.061755
      8.62408      9.22829      6.60010         0.005525     -0.072118     -0.059729
      8.56120      9.54187     13.94331         0.124624      0.030512     -0.018065
      9.55504      8.15649      4.28762         0.093160     -0.005755     -0.073177
      9.08290      8.09782     11.38952        -1.010490      0.303060      2.118135
      7.03777      8.88650      4.49301        -0.084807      0.050626     -0.075923
      6.70708      8.84418     12.16601         0.075053      0.008808      0.045885
      7.51958      6.08489      8.43223         0.005277     -0.015286     -0.035708
      6.46439      5.74056     15.56812         0.052264      0.042057      0.058395
      5.02470      6.66391      7.83341        -0.037436      0.015320     -0.087131
      3.94306      5.91023     15.76023         0.161867     -0.157906     -0.368432
      5.36524      3.41586     16.35091         0.011784     -0.082997     -0.066901
      5.26062      2.70954     13.71159         0.030143     -0.083382      0.074082
      8.16514      7.66377     16.39828        -0.008369     -0.043545      0.019655
      1.16921      3.60232     15.76134         0.001671     -0.009205      0.011006
      1.56939      6.33402     14.64259        -0.088663      0.038258     -0.045853
      7.04115      4.54301     17.91212         0.139062     -0.078197      0.068405
      4.76887      5.66249     17.93337         0.148416     -0.053155     -0.092535
      0.96103      1.11568      2.52083        -0.000344     -0.002576      0.005053
      1.90207      2.92574      1.70741         0.007064     -0.012077      0.017709
      0.89076      5.98822      2.57460        -0.000148     -0.007230      0.010227
      2.00258      7.70348      1.66802         0.001172     -0.010241      0.033455
      5.72800      0.84158      2.53904         0.001668     -0.012157     -0.012619
      6.67070      2.59686      1.68494         0.001543     -0.006018      0.022400
      5.73064      5.71084      2.54542         0.005969     -0.005647      0.007634
      6.72419      7.44694      1.66909         0.008023     -0.013585      0.029632
      5.95265      2.24948     13.18266        -0.002187      0.056036      0.004199
      0.77831      0.15375     14.50164         0.000006     -0.001696     -0.001077
      7.52921      8.39723     16.33735         0.051840      0.034758      0.043500
      1.43855      2.66162     15.78987         0.063039     -0.021896      0.014415
      1.09397      5.99815     15.42456        -0.044423      0.008125      0.000018
      7.79879      5.14645     17.92734         0.193327      0.030471     -0.018576
      5.16082      5.67495     18.82097         0.069206     -0.078429      0.097520
      3.61819      6.36518     16.54353        -0.222728      0.275879      0.348686
 -----------------------------------------------------------------------------------
    total drift:                                0.000736     -0.011033      0.034590


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -846.4053807430 eV

  energy  without entropy=     -846.5507841855  energy(sigma->0) =     -846.45384856
 


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




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



volume of typ            1:     8.0 %

volume of typ            2:     5.1 %

volume of typ            3:     0.1 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.618   0.980   0.517   2.115
    2        0.619   0.978   0.513   2.110
    3        0.630   0.984   0.501   2.115
    4        0.627   0.982   0.504   2.113
    5        0.625   0.999   0.533   2.157
    6        0.619   0.975   0.509   2.103
    7        0.607   0.933   0.477   2.017
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.631   0.994   0.509   2.134
   11        0.627   0.983   0.505   2.115
   12        0.621   0.984   0.517   2.122
   13        0.619   0.974   0.508   2.102
   14        0.627   0.999   0.527   2.153
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.619   0.948   0.474   2.041
   18        0.629   0.982   0.501   2.112
   19        0.622   0.987   0.519   2.128
   20        0.617   0.981   0.520   2.118
   21        0.636   1.031   0.557   2.224
   22        0.619   0.988   0.526   2.133
   23        0.621   0.988   0.524   2.133
   24        0.617   0.932   0.457   2.006
   25        0.629   0.983   0.501   2.112
   26        0.616   0.968   0.504   2.087
   27        0.617   0.981   0.519   2.116
   28        0.597   0.880   0.422   1.899
   29        0.623   0.957   0.475   2.055
   30        0.622   0.962   0.484   2.067
   31        0.610   0.922   0.453   1.985
   32        1.239   2.973   0.009   4.220
   33        1.232   2.999   0.005   4.237
   34        1.234   2.988   0.006   4.228
   35        1.237   2.975   0.006   4.218
   36        1.238   2.972   0.010   4.220
   37        1.234   2.999   0.006   4.239
   38        1.232   2.996   0.005   4.234
   39        1.237   3.006   0.006   4.249
   40        1.235   2.990   0.006   4.230
   41        1.234   2.978   0.005   4.217
   42        1.234   2.991   0.005   4.230
   43        1.239   3.005   0.006   4.250
   44        1.235   2.992   0.006   4.232
   45        1.239   2.969   0.010   4.218
   46        1.230   3.006   0.005   4.241
   47        1.236   2.963   0.006   4.205
   48        1.239   2.972   0.009   4.220
   49        1.232   2.998   0.005   4.236
   50        1.234   2.989   0.006   4.229
   51        1.238   2.994   0.006   4.238
   52        1.238   2.972   0.010   4.219
   53        1.233   3.002   0.005   4.240
   54        1.233   2.993   0.005   4.231
   55        1.241   2.985   0.007   4.232
   56        1.235   2.990   0.006   4.231
   57        1.232   3.006   0.005   4.244
   58        1.234   2.992   0.005   4.231
   59        1.234   2.995   0.005   4.234
   60        1.235   2.990   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   2.972   0.009   4.220
   64        1.235   2.993   0.006   4.233
   65        1.233   2.998   0.006   4.237
   66        1.243   2.988   0.007   4.237
   67        1.238   2.973   0.010   4.221
   68        1.236   2.988   0.006   4.231
   69        1.233   3.002   0.005   4.240
   70        1.242   2.997   0.007   4.246
   71        1.230   3.005   0.005   4.240
   72        1.233   3.021   0.006   4.259
   73        1.233   2.995   0.005   4.233
   74        1.238   2.999   0.006   4.242
   75        1.231   3.006   0.005   4.242
   76        1.240   2.949   0.006   4.195
   77        1.231   3.006   0.005   4.241
   78        1.243   2.970   0.007   4.220
   79        1.238   2.974   0.009   4.221
   80        1.234   3.002   0.005   4.241
   81        1.235   2.995   0.006   4.235
   82        1.228   2.959   0.004   4.192
   83        1.238   2.972   0.010   4.220
   84        1.233   2.999   0.006   4.238
   85        1.232   3.000   0.005   4.237
   86        1.233   2.949   0.005   4.186
   87        1.229   3.008   0.004   4.242
   88        1.238   2.951   0.005   4.195
   89        1.233   2.993   0.005   4.232
   90        1.229   2.982   0.004   4.216
   91        1.231   3.009   0.005   4.245
   92        1.239   2.972   0.006   4.218
   93        1.230   3.008   0.005   4.243
   94        1.240   2.993   0.010   4.243
   95        1.227   3.000   0.004   4.231
   96        1.247   2.975   0.011   4.233
   97        1.245   2.951   0.011   4.207
   98        1.246   2.957   0.011   4.214
   99        1.243   2.965   0.011   4.219
  100        1.246   2.949   0.011   4.205
  101        1.248   2.944   0.011   4.203
  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   0.155
  114        0.150   0.006   0.000   0.157
  115        0.154   0.006   0.000   0.161
  116        0.155   0.006   0.000   0.161
  117        0.153   0.006   0.000   0.160
--------------------------------------------------
tot         108.13  239.28   16.09  363.50
 

 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):     1104.366
                            User time (sec):      903.602
                          System time (sec):      200.764
                         Elapsed time (sec):     1104.907
  
                   Maximum memory used (kb):      953380.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       343615
                          Major page faults:            0
                 Voluntary context switches:        26071