./iterations/neb0_image07_iter31_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  05:53:03
 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  0.304  0.090  0.609-  55 1.62  45 1.64  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 1.61  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  0.343  0.350  0.538-  39 1.64  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  0.320  0.597  0.616-  39 1.62  94 1.63  99 1.64  51 1.65
  11  0.109  0.896  0.147-  32 1.61  87 1.62  58 1.63  52 1.67
  12  0.084  0.876  0.464-  53 1.62  33 1.62  59 1.63  88 1.63
  13  0.355  0.872  0.229-  58 1.62  56 1.63  54 1.63  50 1.63
  14  0.342  0.841  0.539-  57 1.61  51 1.62  55 1.62  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  0.811  0.122  0.617-  66 1.65  47 1.65  76 1.65  86 1.67
  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  0.353  0.536-  72 1.57  70 1.60  74 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  0.810  0.656  0.653-  92 1.62  97 1.63  82 1.67  62 1.68
  25  0.600  0.870  0.148-  63 1.61  56 1.63  89 1.63  83 1.66
  26  0.586  0.925  0.463-  84 1.62  64 1.62  57 1.62  90 1.66
  27  0.853  0.851  0.227-  87 1.62  89 1.62  81 1.63  85 1.63
  28  0.837  0.855  0.545-  90 1.64  82 1.66  88 1.69  86 1.72
  29  0.964  0.388  0.651-  98 1.62  70 1.63  62 1.67  47 1.68
  30  0.542  0.224  0.653-  95 1.60  78 1.62  96 1.65  76 1.68
  31  0.593  0.506  0.718-  95 1.65  92 1.66 100 1.67 101 1.69
  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  0.304  0.189  0.553-   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  0.357  0.441  0.596-  10 1.62   7 1.64
  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  0.195  0.407  0.514-   5 1.61   7 1.64
  44  0.263  0.073  0.356-   1 1.63   2 1.63
  45  0.151  0.073  0.637- 111 0.98   3 1.64
  46  0.009  0.147  0.336-  16 1.62   1 1.62
  47  0.896  0.231  0.658-  17 1.65  29 1.68
  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  0.377  0.690  0.562-  14 1.62  10 1.65
  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  0.944  0.592-  14 1.62   3 1.62
  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  0.183  0.865  0.520-  12 1.63  14 1.63
  60  0.273  0.580  0.359-   8 1.63   9 1.63
  61  0.024  0.645  0.327-  23 1.62   8 1.62
  62  0.923  0.541  0.678-  29 1.67  24 1.68
  63  0.553  0.990  0.105- 106 1.00  25 1.61
  64  0.571  0.083  0.442-  26 1.62  15 1.63
  65  0.813  0.197  0.257-  16 1.62  20 1.62
  66  0.783  0.201  0.556-  21 1.64  17 1.65
  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  0.429  0.586-  21 1.60  29 1.63
  71  0.971  0.332  0.186-  20 1.62   4 1.62
  72  0.942  0.329  0.487-  21 1.57   5 1.63
  73  0.712  0.408  0.195-  20 1.62  18 1.63
  74  0.702  0.437  0.515-  21 1.61  19 1.63
  75  0.754  0.100  0.360-  15 1.62  16 1.62
  76  0.665  0.104  0.652-  17 1.65  30 1.68
  77  0.504  0.188  0.338-  15 1.62   2 1.62
  78  0.395  0.149  0.663-  30 1.62   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  0.829  0.717  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  0.885  0.979  0.594-  17 1.67  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 1.69
  89  0.722  0.912  0.192-  27 1.62  25 1.63
  90  0.689  0.908  0.519-  28 1.64  26 1.66
  91  0.772  0.624  0.360-  22 1.61  23 1.62
  92  0.662  0.584  0.662-  24 1.62  31 1.66
  93  0.516  0.684  0.334-  22 1.62   9 1.62
  94  0.405  0.613  0.675- 117 0.98  10 1.63
  95  0.549  0.351  0.696-  30 1.60  31 1.65
  96  0.542  0.273  0.585- 110 0.98  30 1.65
  97  0.830  0.780  0.699- 112 0.97  24 1.63
  98  0.121  0.366  0.673- 113 0.98  29 1.62
  99  0.161  0.648  0.625- 114 0.98  10 1.64
 100  0.714  0.466  0.766- 115 0.97  31 1.67
 101  0.490  0.590  0.765- 116 1.00  31 1.69
 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  0.613  0.229  0.562-  96 0.98
 111  0.081  0.016  0.619-  45 0.98
 112  0.769  0.858  0.695-  97 0.97
 113  0.148  0.269  0.674-  98 0.98
 114  0.112  0.615  0.659-  99 0.98
 115  0.794  0.525  0.768- 100 0.97
 116  0.522  0.587  0.806- 101 1.00
 117  0.373  0.661  0.710-  94 0.98
 
  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
     0.304442110  0.089551570  0.609354690
     0.096004230  0.397925680  0.149815050
     0.089000070  0.382379780  0.462705950
     0.347043490  0.371267680  0.228768240
     0.343241010  0.349899650  0.537520070
     0.124430330  0.631606670  0.382112690
     0.375187010  0.624676660  0.306800810
     0.320077810  0.596857150  0.616049530
     0.109090890  0.896440360  0.146722060
     0.083862180  0.876411890  0.463702690
     0.355194920  0.872171410  0.228633580
     0.341720360  0.841472530  0.538806940
     0.620370310  0.173617620  0.386868490
     0.865041150  0.099330540  0.308339930
     0.811363530  0.122479030  0.617194150
     0.592240810  0.369427990  0.148677110
     0.595593870  0.425107410  0.461124310
     0.842476520  0.347975970  0.229625940
     0.834375580  0.353497250  0.536209200
     0.627749010  0.679243450  0.385284490
     0.871438600  0.605047320  0.305213990
     0.809797560  0.655945820  0.652947460
     0.599547400  0.869953600  0.147739500
     0.585614060  0.925299620  0.463364780
     0.852574110  0.850727590  0.226574330
     0.836742960  0.855083760  0.545457640
     0.964226280  0.388162920  0.650855990
     0.541950940  0.224357270  0.652582570
     0.592642270  0.505525390  0.718443320
     0.067046850  0.017639020  0.103492190
     0.076961420  0.031157740  0.438628490
     0.296933040  0.243178980  0.268554530
     0.303733310  0.189419810  0.552969570
     0.149876740  0.271098260  0.107741380
     0.151646480  0.278991870  0.415129530
     0.413633060  0.491998390  0.268031950
     0.356540030  0.441249830  0.596284870
     0.460644810  0.311345100  0.184231860
     0.443904030  0.377355710  0.480801150
     0.218178070  0.437929030  0.194546860
     0.194713370  0.407218520  0.514217880
     0.262802610  0.072679470  0.356440280
     0.151271130  0.072591140  0.637112420
     0.009476160  0.147120430  0.336272340
     0.896121510  0.230996260  0.658214850
     0.046251230  0.522757600  0.109855400
     0.066362640  0.529513550  0.431412990
     0.303785920  0.744578170  0.268378070
     0.377221920  0.689524900  0.562381860
     0.161264910  0.765039570  0.106799920
     0.139507900  0.780711860  0.412271060
     0.417217450  0.994669700  0.268445630
     0.373533260  0.943977120  0.591675480
     0.472062530  0.811824980  0.185739460
     0.435303740  0.872663410  0.483783860
     0.228983730  0.937404740  0.192317520
     0.182742600  0.865259400  0.519551360
     0.272546440  0.579792210  0.358567760
     0.024192790  0.644730000  0.327131680
     0.922983400  0.540854000  0.678305280
     0.553436000  0.990237700  0.104660880
     0.571013320  0.082684920  0.441647420
     0.812901370  0.197340870  0.256636420
     0.782866200  0.200558320  0.555980290
     0.645962970  0.239250630  0.108424000
     0.654280170  0.327117700  0.410358680
     0.874548190  0.447314850  0.283705700
     0.918083460  0.429243780  0.586026810
     0.970587300  0.331748480  0.186042480
     0.941926720  0.328921910  0.487272850
     0.711736260  0.407738150  0.194696580
     0.702025510  0.436932630  0.514578310
     0.754273190  0.099930330  0.359976310
     0.665317890  0.103777760  0.652026890
     0.503729170  0.188385610  0.338070050
     0.395474720  0.149408070  0.662805110
     0.549668410  0.491430750  0.105868170
     0.583337230  0.581455360  0.438217320
     0.821626080  0.698119510  0.251577470
     0.828506820  0.717063110  0.586909280
     0.650078860  0.738298310  0.107660150
     0.643911890  0.833153290  0.411079860
     0.885036570  0.947042590  0.281722130
     0.885203500  0.978637960  0.593658760
     0.980575050  0.837050610  0.183015100
     0.932122710  0.831030040  0.486156630
     0.722243160  0.911967440  0.191782260
     0.689362830  0.907768840  0.519331920
     0.771688900  0.624455430  0.359925960
     0.661550780  0.584207170  0.662327740
     0.515654500  0.683876040  0.334365410
     0.404761300  0.613022640  0.675491570
     0.549380910  0.350522480  0.696338450
     0.542081500  0.272799900  0.585074060
     0.830025860  0.779973480  0.698834850
     0.120907860  0.366061670  0.672681420
     0.161395420  0.648457340  0.624995300
     0.714241470  0.466048350  0.765911390
     0.490001610  0.590082620  0.765006070
     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
     0.613265210  0.229325850  0.561541110
     0.081124670  0.015726450  0.618819210
     0.769171490  0.857999320  0.695162310
     0.147727340  0.269024570  0.673988280
     0.112032430  0.615186590  0.658556660
     0.794356230  0.524592070  0.767979240
     0.521684040  0.587180940  0.805699890
     0.372992450  0.660592880  0.710152700

  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
   0.30444211  0.08955157  0.60935469
   0.09600423  0.39792568  0.14981505
   0.08900007  0.38237978  0.46270595
   0.34704349  0.37126768  0.22876824
   0.34324101  0.34989965  0.53752007
   0.12443033  0.63160667  0.38211269
   0.37518701  0.62467666  0.30680081
   0.32007781  0.59685715  0.61604953
   0.10909089  0.89644036  0.14672206
   0.08386218  0.87641189  0.46370269
   0.35519492  0.87217141  0.22863358
   0.34172036  0.84147253  0.53880694
   0.62037031  0.17361762  0.38686849
   0.86504115  0.09933054  0.30833993
   0.81136353  0.12247903  0.61719415
   0.59224081  0.36942799  0.14867711
   0.59559387  0.42510741  0.46112431
   0.84247652  0.34797597  0.22962594
   0.83437558  0.35349725  0.53620920
   0.62774901  0.67924345  0.38528449
   0.87143860  0.60504732  0.30521399
   0.80979756  0.65594582  0.65294746
   0.59954740  0.86995360  0.14773950
   0.58561406  0.92529962  0.46336478
   0.85257411  0.85072759  0.22657433
   0.83674296  0.85508376  0.54545764
   0.96422628  0.38816292  0.65085599
   0.54195094  0.22435727  0.65258257
   0.59264227  0.50552539  0.71844332
   0.06704685  0.01763902  0.10349219
   0.07696142  0.03115774  0.43862849
   0.29693304  0.24317898  0.26855453
   0.30373331  0.18941981  0.55296957
   0.14987674  0.27109826  0.10774138
   0.15164648  0.27899187  0.41512953
   0.41363306  0.49199839  0.26803195
   0.35654003  0.44124983  0.59628487
   0.46064481  0.31134510  0.18423186
   0.44390403  0.37735571  0.48080115
   0.21817807  0.43792903  0.19454686
   0.19471337  0.40721852  0.51421788
   0.26280261  0.07267947  0.35644028
   0.15127113  0.07259114  0.63711242
   0.00947616  0.14712043  0.33627234
   0.89612151  0.23099626  0.65821485
   0.04625123  0.52275760  0.10985540
   0.06636264  0.52951355  0.43141299
   0.30378592  0.74457817  0.26837807
   0.37722192  0.68952490  0.56238186
   0.16126491  0.76503957  0.10679992
   0.13950790  0.78071186  0.41227106
   0.41721745  0.99466970  0.26844563
   0.37353326  0.94397712  0.59167548
   0.47206253  0.81182498  0.18573946
   0.43530374  0.87266341  0.48378386
   0.22898373  0.93740474  0.19231752
   0.18274260  0.86525940  0.51955136
   0.27254644  0.57979221  0.35856776
   0.02419279  0.64473000  0.32713168
   0.92298340  0.54085400  0.67830528
   0.55343600  0.99023770  0.10466088
   0.57101332  0.08268492  0.44164742
   0.81290137  0.19734087  0.25663642
   0.78286620  0.20055832  0.55598029
   0.64596297  0.23925063  0.10842400
   0.65428017  0.32711770  0.41035868
   0.87454819  0.44731485  0.28370570
   0.91808346  0.42924378  0.58602681
   0.97058730  0.33174848  0.18604248
   0.94192672  0.32892191  0.48727285
   0.71173626  0.40773815  0.19469658
   0.70202551  0.43693263  0.51457831
   0.75427319  0.09993033  0.35997631
   0.66531789  0.10377776  0.65202689
   0.50372917  0.18838561  0.33807005
   0.39547472  0.14940807  0.66280511
   0.54966841  0.49143075  0.10586817
   0.58333723  0.58145536  0.43821732
   0.82162608  0.69811951  0.25157747
   0.82850682  0.71706311  0.58690928
   0.65007886  0.73829831  0.10766015
   0.64391189  0.83315329  0.41107986
   0.88503657  0.94704259  0.28172213
   0.88520350  0.97863796  0.59365876
   0.98057505  0.83705061  0.18301510
   0.93212271  0.83103004  0.48615663
   0.72224316  0.91196744  0.19178226
   0.68936283  0.90776884  0.51933192
   0.77168890  0.62445543  0.35992596
   0.66155078  0.58420717  0.66232774
   0.51565450  0.68387604  0.33436541
   0.40476130  0.61302264  0.67549157
   0.54938091  0.35052248  0.69633845
   0.54208150  0.27279990  0.58507406
   0.83002586  0.77997348  0.69883485
   0.12090786  0.36606167  0.67268142
   0.16139542  0.64845734  0.62499530
   0.71424147  0.46604835  0.76591139
   0.49000161  0.59008262  0.76500607
   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
   0.61326521  0.22932585  0.56154111
   0.08112467  0.01572645  0.61881921
   0.76917149  0.85799932  0.69516231
   0.14772734  0.26902457  0.67398828
   0.11203243  0.61518659  0.65855666
   0.79435623  0.52459207  0.76797924
   0.52168404  0.58718094  0.80569989
   0.37299245  0.66059288  0.71015270
 
 position of ions in cartesian coordinates  (Angst):
   1.20464175  1.27146041  9.04670546
   3.59852057  1.21200593  7.19909882
   2.96658134  0.87261915 14.27576668
   0.93549594  3.87751516  3.50981905
   0.86724516  3.72603094 10.84012693
   3.38170282  3.61775108  5.35950912
   3.34465024  3.40953416 12.59284819
   1.21248895  6.15457751  8.95201383
   3.65594229  6.08704927  7.18763120
   3.11894061  5.81596706 14.43261125
   1.06301654  8.73520173  3.43735747
   0.81717992  8.54003791 10.86347824
   3.46113296  8.49871731  5.35635435
   3.32983254  8.19957760 12.62299657
   6.04508682  1.69178565  9.06343119
   8.42923778  0.96790857  7.22368921
   7.90618587  1.19347486 14.45942704
   5.77098397  3.59982455  3.48315976
   5.80365726  4.14238264 10.80307277
   8.20936080  3.39078920  5.37960304
   8.13042265  3.44459032 12.56213755
   6.11698723  6.61876553  9.02632174
   8.49157658  5.89577470  7.15045569
   7.89092656  6.39174597 15.29704415
   5.84218172  8.47710626  3.46119373
   5.70641080  9.01641559 10.85556179
   8.30775495  8.28976187  5.30811090
   8.15349116  8.33220978 12.77880704
   9.39572942  3.78238370 15.24804586
   5.28094338  2.18620903 15.28849562
   5.77489592  4.92600117 16.83146020
   0.65332596  0.17188026  2.42458191
   0.74993670  0.30361099 10.27604790
   2.89341056  2.36961380  6.29160959
   2.95967457  1.84576724 12.95479414
   1.46044692  2.64166820  2.52413057
   1.47769183  2.71858606  9.72552179
   4.03057290  4.79418975  6.27936675
   3.47424015  4.29967954 13.96957112
   4.48867043  3.03384628  4.31612506
   4.32554292  3.67707479 11.26405549
   2.12599693  4.26732061  4.55778158
   1.89734939  3.96806757 12.04693194
   2.56083273  0.70821201  8.35056882
   1.47403430  0.70735130 14.92606590
   0.09233874  1.43358855  7.87808077
   8.73209475  2.25090148 15.42044688
   0.45068679  5.09391734  2.57365716
   0.64665880  5.15974948 10.10700548
   2.96018722  7.25540795  6.28747554
   3.67577110  6.71895127 13.17530225
   1.57141689  7.45479038  2.50207435
   1.35940962  7.60750619  9.65855447
   4.06550034  9.69237985  6.28905832
   3.63982762  9.19841513 13.86158381
   4.59992835  7.91068239  4.35144463
   4.24173894  8.50351152 11.33393346
   2.23129074  9.13437176  4.50555332
   1.78070237  8.43136448 12.17188301
   2.65577973  5.64968083  8.40041074
   0.23574229  6.28245543  7.66393632
   8.99384560  5.27025445 15.89111904
   5.39285748  9.64919302  2.45196161
   5.56413651  0.80570832 10.34677443
   7.92117108  1.92295259  6.01239592
   7.62849877  1.95430445 13.02532832
   6.29446989  2.33133470  2.54012278
   6.37551535  3.18753955  9.61375184
   8.52187742  4.35877904  6.64656635
   8.94609902  4.18268875 13.72924858
   9.45771324  3.23266335  4.35854369
   9.17843538  3.20512035 11.41567240
   6.93538587  3.97313101  4.56128917
   6.84076122  4.25761137 12.05537598
   7.34987933  0.97375311  8.43340980
   6.48307042  1.01124370 15.27547733
   4.90849823  1.83568967  7.92019695
   3.85363222  1.45588004 15.52798602
   5.35614488  4.78865849  2.48024561
   5.68422464  5.66588709 10.26641514
   8.00618744  6.80269990  5.89387646
   8.07323558  6.98729240 13.74992280
   6.33457644  7.19421499  2.52222754
   6.27448351  8.11851227  9.63064741
   8.62407955  9.22828605  6.60009591
   8.62570617  9.53616145 13.90804746
   9.55503707  8.15648900  4.28761920
   9.08290197  8.09782264 11.38952196
   7.03776847  8.88650256  4.49301342
   6.71737201  8.84559006 12.16674204
   7.51958358  6.08489354  8.43223021
   6.44636250  5.69270161 15.51680235
   5.02470246  6.66390697  7.83340583
   3.94412363  5.97348877 15.82520034
   5.35334339  3.41560321 16.31359438
   5.28221560  2.65824952 13.70692785
   8.08803759  7.60031118 16.37207924
   1.17816488  3.56702205 15.75936505
   1.57268862  6.31877583 14.64218989
   6.95979744  4.54132426 17.94352695
   4.77473249  5.74995388 17.92231741
   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
   5.97585245  2.23462447 13.15560543
   0.79050474  0.15324356 14.49749843
   7.49505313  8.36061993 16.28604015
   1.43950247  2.62146150 15.78998175
   1.09167985  5.99457499 15.42845469
   7.74046130  5.11179300 17.99197188
   5.08345622  5.72167898 18.87567920
   3.63455779  6.43702841 16.63723021
 


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


 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   426139. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12073. 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         1346
 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) : 0.4236251E+04  (-0.2386019E+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  =     46057.74285080
  -Hartree energ DENC   =    -76167.92090172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.92363648
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =        -0.01563895
  eigenvalues    EBANDS =     -1926.53908150
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4236.25078151 eV

  energy without entropy =     4236.26642046  energy(sigma->0) =     4236.25599449


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




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



 eigenvalue-minimisations  :  3348
 total energy-change (2. order) :-0.4661500E+04  (-0.4563790E+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  =     46057.74285080
  -Hartree energ DENC   =    -76167.92090172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.92363648
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01384959
  eigenvalues    EBANDS =     -6588.06850783
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -425.24915628 eV

  energy without entropy =     -425.26300587  energy(sigma->0) =     -425.25377281


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5171532E+03  (-0.5148849E+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  =     46057.74285080
  -Hartree energ DENC   =    -76167.92090172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.92363648
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02456074
  eigenvalues    EBANDS =     -7105.23240654
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -942.40234384 eV

  energy without entropy =     -942.42690458  energy(sigma->0) =     -942.41053075


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




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



 eigenvalue-minimisations  :  3201
 total energy-change (2. order) :-0.1243124E+02  (-0.1238505E+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  =     46057.74285080
  -Hartree energ DENC   =    -76167.92090172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.92363648
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02551301
  eigenvalues    EBANDS =     -7117.66459495
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -954.83357998 eV

  energy without entropy =     -954.85909299  energy(sigma->0) =     -954.84208432


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.3982956E+00  (-0.3977692E+00)
 number of electron     560.0000393 magnetization 
 augmentation part       51.8897130 magnetization 

 Broyden mixing:
  rms(total) = 0.81141E+01    rms(broyden)= 0.81085E+01
  rms(prec ) = 0.84263E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46057.74285080
  -Hartree energ DENC   =    -76167.92090172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.92363648
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02506756
  eigenvalues    EBANDS =     -7118.06244513
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.23187561 eV

  energy without entropy =     -955.25694317  energy(sigma->0) =     -955.24023146


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) : 0.1080504E+03  (-0.4706668E+02)
 number of electron     560.0000335 magnetization 
 augmentation part       42.2491441 magnetization 

 Broyden mixing:
  rms(total) = 0.37543E+01    rms(broyden)= 0.37520E+01
  rms(prec ) = 0.37874E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1337
  1.1337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46057.74285080
  -Hartree energ DENC   =    -77487.03973600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.72446888
  PAW double counting   =     45844.80754780   -45448.16453393
  entropy T*S    EENTRO =         0.01359520
  eigenvalues    EBANDS =     -5750.98283198
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.18146824 eV

  energy without entropy =     -847.19506344  energy(sigma->0) =     -847.18599997


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




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



 eigenvalue-minimisations  :  3534
 total energy-change (2. order) : 0.4788955E+00  (-0.1454696E+01)
 number of electron     560.0000333 magnetization 
 augmentation part       41.5636064 magnetization 

 Broyden mixing:
  rms(total) = 0.14586E+01    rms(broyden)= 0.14584E+01
  rms(prec ) = 0.14872E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2769
  1.2769  1.2769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46057.74285080
  -Hartree energ DENC   =    -77704.88253743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1810.81742282
  PAW double counting   =     65397.15882935   -65000.19678445
  entropy T*S    EENTRO =         0.01205165
  eigenvalues    EBANDS =     -5544.07157642
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.70257270 eV

  energy without entropy =     -846.71462435  energy(sigma->0) =     -846.70658991


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




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



 eigenvalue-minimisations  :  3147
 total energy-change (2. order) : 0.3623599E+00  (-0.9526054E-01)
 number of electron     560.0000334 magnetization 
 augmentation part       41.7777019 magnetization 

 Broyden mixing:
  rms(total) = 0.59644E+00    rms(broyden)= 0.59643E+00
  rms(prec ) = 0.61465E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5615
  1.0862  1.0862  2.5122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46057.74285080
  -Hartree energ DENC   =    -77811.38956241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1814.74840062
  PAW double counting   =     75333.22508759   -74936.30655635
  entropy T*S    EENTRO =         0.01304565
  eigenvalues    EBANDS =     -5441.09064968
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.34021281 eV

  energy without entropy =     -846.35325845  energy(sigma->0) =     -846.34456136


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




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



 eigenvalue-minimisations  :  3165
 total energy-change (2. order) : 0.7777937E-01  (-0.4289012E-01)
 number of electron     560.0000334 magnetization 
 augmentation part       41.7032790 magnetization 

 Broyden mixing:
  rms(total) = 0.87175E-01    rms(broyden)= 0.87130E-01
  rms(prec ) = 0.10073E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4981
  2.5170  1.0364  1.0364  1.4028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46057.74285080
  -Hartree energ DENC   =    -77949.70496027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.70621289
  PAW double counting   =     83229.95350237   -82833.60120806
  entropy T*S    EENTRO =         0.01584222
  eigenvalues    EBANDS =     -5308.09184438
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.26243344 eV

  energy without entropy =     -846.27827566  energy(sigma->0) =     -846.26771418


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




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



 eigenvalue-minimisations  :  3129
 total energy-change (2. order) : 0.7534523E-02  (-0.6774157E-02)
 number of electron     560.0000334 magnetization 
 augmentation part       41.6615225 magnetization 

 Broyden mixing:
  rms(total) = 0.58837E-01    rms(broyden)= 0.58793E-01
  rms(prec ) = 0.71322E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3894
  2.5517  1.6749  1.0271  1.0271  0.6663

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46057.74285080
  -Hartree energ DENC   =    -77978.39536696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.23165994
  PAW double counting   =     82728.25725125   -82331.86516822
  entropy T*S    EENTRO =         0.02087020
  eigenvalues    EBANDS =     -5279.96416692
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.25489892 eV

  energy without entropy =     -846.27576912  energy(sigma->0) =     -846.26185565


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




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



 eigenvalue-minimisations  :  3273
 total energy-change (2. order) : 0.1157208E-01  (-0.8505111E-03)
 number of electron     560.0000334 magnetization 
 augmentation part       41.6749752 magnetization 

 Broyden mixing:
  rms(total) = 0.47528E-01    rms(broyden)= 0.47428E-01
  rms(prec ) = 0.62598E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2673
  2.5445  1.6849  1.0223  1.0223  0.6648  0.6648

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46057.74285080
  -Hartree energ DENC   =    -77994.94140568
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.36254170
  PAW double counting   =     82520.56451094   -82124.08777503
  entropy T*S    EENTRO =         0.03221011
  eigenvalues    EBANDS =     -5263.63343068
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.24332684 eV

  energy without entropy =     -846.27553696  energy(sigma->0) =     -846.25406355


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




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



 eigenvalue-minimisations  :  3138
 total energy-change (2. order) : 0.5718538E-02  (-0.7607796E-03)
 number of electron     560.0000333 magnetization 
 augmentation part       41.6745019 magnetization 

 Broyden mixing:
  rms(total) = 0.34926E-01    rms(broyden)= 0.34792E-01
  rms(prec ) = 0.46925E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2727
  2.5022  2.2257  1.0461  1.0461  0.9042  0.9042  0.2801

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46057.74285080
  -Hartree energ DENC   =    -78000.83981099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.38812485
  PAW double counting   =     82466.25822726   -82069.77120310
  entropy T*S    EENTRO =         0.03962838
  eigenvalues    EBANDS =     -5257.77259650
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.23760830 eV

  energy without entropy =     -846.27723669  energy(sigma->0) =     -846.25081776


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




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



 eigenvalue-minimisations  :  3417
 total energy-change (2. order) : 0.5485856E-02  (-0.4737304E-03)
 number of electron     560.0000332 magnetization 
 augmentation part       41.6735054 magnetization 

 Broyden mixing:
  rms(total) = 0.75339E-01    rms(broyden)= 0.74981E-01
  rms(prec ) = 0.87277E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2046
  2.5037  2.2593  1.0294  1.0294  0.9771  0.9771  0.4302  0.4302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46057.74285080
  -Hartree energ DENC   =    -78019.96541636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.51301981
  PAW double counting   =     82234.25848766   -81837.71550374
  entropy T*S    EENTRO =         0.06272198
  eigenvalues    EBANDS =     -5238.84545359
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.23212245 eV

  energy without entropy =     -846.29484443  energy(sigma->0) =     -846.25302977


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




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



 eigenvalue-minimisations  :  3714
 total energy-change (2. order) : 0.9491084E-02  (-0.6097660E-03)
 number of electron     560.0000332 magnetization 
 augmentation part       41.6753322 magnetization 

 Broyden mixing:
  rms(total) = 0.45314E-01    rms(broyden)= 0.44987E-01
  rms(prec ) = 0.60882E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1342
  2.4746  2.3457  1.0510  1.0510  0.9982  0.9982  0.4214  0.4214  0.4461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46057.74285080
  -Hartree energ DENC   =    -78022.77978646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.52940439
  PAW double counting   =     82220.81421976   -81824.26368192
  entropy T*S    EENTRO =         0.07741019
  eigenvalues    EBANDS =     -5236.06021912
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22263136 eV

  energy without entropy =     -846.30004156  energy(sigma->0) =     -846.24843476


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




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



 eigenvalue-minimisations  :  3840
 total energy-change (2. order) :-0.5916753E-02  (-0.7841874E-05)
 number of electron     560.0000333 magnetization 
 augmentation part       41.6759268 magnetization 

 Broyden mixing:
  rms(total) = 0.35974E-01    rms(broyden)= 0.35827E-01
  rms(prec ) = 0.44533E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1294
  2.5759  2.5759  0.5656  1.0708  1.0708  0.9836  0.9836  0.4684  0.4684  0.5304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46057.74285080
  -Hartree energ DENC   =    -78024.20758799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.53750935
  PAW double counting   =     82184.54337736   -81787.98934189
  entropy T*S    EENTRO =         0.05130276
  eigenvalues    EBANDS =     -5234.62382949
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22854812 eV

  energy without entropy =     -846.27985087  energy(sigma->0) =     -846.24564904


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




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



 eigenvalue-minimisations  :  3030
 total energy-change (2. order) :-0.2076643E-03  (-0.3730921E-03)
 number of electron     560.0000333 magnetization 
 augmentation part       41.6765268 magnetization 

 Broyden mixing:
  rms(total) = 0.20627E-01    rms(broyden)= 0.20518E-01
  rms(prec ) = 0.27834E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1685
  2.9322  2.5201  0.6147  1.1379  1.1379  0.9597  0.9597  0.8786  0.7768  0.4679
  0.4679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46057.74285080
  -Hartree energ DENC   =    -78033.71305704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.59397887
  PAW double counting   =     82132.02293237   -81735.44410709
  entropy T*S    EENTRO =         0.04337326
  eigenvalues    EBANDS =     -5225.19189793
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22875578 eV

  energy without entropy =     -846.27212904  energy(sigma->0) =     -846.24321353


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




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



 eigenvalue-minimisations  :  3363
 total energy-change (2. order) :-0.2526396E-02  (-0.2506604E-03)
 number of electron     560.0000334 magnetization 
 augmentation part       41.6782811 magnetization 

 Broyden mixing:
  rms(total) = 0.22722E-01    rms(broyden)= 0.22588E-01
  rms(prec ) = 0.28167E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2617
  2.8074  2.5047  2.5047  0.6205  1.0829  1.0829  0.9825  0.9825  0.9187  0.7161
  0.4690  0.4690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46057.74285080
  -Hartree energ DENC   =    -78045.73045286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.63701700
  PAW double counting   =     82145.54281309   -81748.94055367
  entropy T*S    EENTRO =         0.03600390
  eigenvalues    EBANDS =     -5213.23613142
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.23128218 eV

  energy without entropy =     -846.26728607  energy(sigma->0) =     -846.24328348


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




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



 eigenvalue-minimisations  :  3174
 total energy-change (2. order) :-0.6037985E-02  (-0.2489433E-03)
 number of electron     560.0000334 magnetization 
 augmentation part       41.6764081 magnetization 

 Broyden mixing:
  rms(total) = 0.26724E-01    rms(broyden)= 0.26705E-01
  rms(prec ) = 0.30587E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3635
  4.1675  2.6718  2.4225  0.6226  1.0741  1.0741  1.1077  1.1077  1.0244  0.8129
  0.7050  0.4678  0.4678

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46057.74285080
  -Hartree energ DENC   =    -78059.94542299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.67423942
  PAW double counting   =     82258.77643326   -81862.18007871
  entropy T*S    EENTRO =         0.03212976
  eigenvalues    EBANDS =     -5199.05464269
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.23732016 eV

  energy without entropy =     -846.26944992  energy(sigma->0) =     -846.24803008


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




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



 eigenvalue-minimisations  :  3543
 total energy-change (2. order) :-0.3573258E-02  (-0.2902460E-03)
 number of electron     560.0000333 magnetization 
 augmentation part       41.6746164 magnetization 

 Broyden mixing:
  rms(total) = 0.13626E-01    rms(broyden)= 0.13424E-01
  rms(prec ) = 0.15540E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3278
  4.2770  2.7171  2.3870  0.6232  1.1167  1.1167  1.1222  1.1222  1.0360  0.4680
  0.4680  0.7142  0.7142  0.7063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46057.74285080
  -Hartree energ DENC   =    -78068.45996478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.70287316
  PAW double counting   =     82246.82671889   -81850.23279859
  entropy T*S    EENTRO =         0.03126519
  eigenvalues    EBANDS =     -5190.56900908
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.24089342 eV

  energy without entropy =     -846.27215861  energy(sigma->0) =     -846.25131515


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




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



 eigenvalue-minimisations  :  3147
 total energy-change (2. order) :-0.2284419E-02  (-0.1965008E-03)
 number of electron     560.0000333 magnetization 
 augmentation part       41.6747845 magnetization 

 Broyden mixing:
  rms(total) = 0.15290E-01    rms(broyden)= 0.15287E-01
  rms(prec ) = 0.17354E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3410
  4.3627  2.8943  2.4123  0.6236  1.3034  1.1024  1.1024  1.0811  1.0811  0.8771
  0.8771  0.7308  0.7308  0.4678  0.4678

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46057.74285080
  -Hartree energ DENC   =    -78069.42995095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.69835218
  PAW double counting   =     82237.17818164   -81840.58794416
  entropy T*S    EENTRO =         0.02972270
  eigenvalues    EBANDS =     -5189.59156104
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.24317784 eV

  energy without entropy =     -846.27290054  energy(sigma->0) =     -846.25308541


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




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



 eigenvalue-minimisations  :  3372
 total energy-change (2. order) :-0.1608500E-02  (-0.5066534E-04)
 number of electron     560.0000334 magnetization 
 augmentation part       41.6746483 magnetization 

 Broyden mixing:
  rms(total) = 0.16973E-01    rms(broyden)= 0.16964E-01
  rms(prec ) = 0.19325E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3637
  4.7529  2.8061  2.3613  0.6237  1.1643  1.1643  1.4519  1.1257  1.1257  1.0685
  1.0685  0.4678  0.4678  0.7806  0.6948  0.6948

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46057.74285080
  -Hartree energ DENC   =    -78070.51100040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.70009480
  PAW double counting   =     82241.25051398   -81844.66355670
  entropy T*S    EENTRO =         0.02873774
  eigenvalues    EBANDS =     -5188.50959755
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.24478634 eV

  energy without entropy =     -846.27352408  energy(sigma->0) =     -846.25436559


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




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



 eigenvalue-minimisations  :  4317
 total energy-change (2. order) :-0.2278731E-02  (-0.6050407E-04)
 number of electron     560.0000334 magnetization 
 augmentation part       41.6746507 magnetization 

 Broyden mixing:
  rms(total) = 0.20594E-01    rms(broyden)= 0.20588E-01
  rms(prec ) = 0.23543E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3007
  4.7266  2.8166  2.3441  0.6237  1.2044  1.2044  1.4673  1.1407  1.1407  1.0692
  1.0692  0.4678  0.4678  0.7782  0.6863  0.6863  0.2182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46057.74285080
  -Hartree energ DENC   =    -78071.54927527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.69950932
  PAW double counting   =     82236.62903333   -81840.04204575
  entropy T*S    EENTRO =         0.02762902
  eigenvalues    EBANDS =     -5187.47193750
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.24706507 eV

  energy without entropy =     -846.27469409  energy(sigma->0) =     -846.25627474


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




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



 eigenvalue-minimisations  :  3129
 total energy-change (2. order) :-0.2727424E-03  (-0.1203713E-03)
 number of electron     560.0000334 magnetization 
 augmentation part       41.6750457 magnetization 

 Broyden mixing:
  rms(total) = 0.23146E-01    rms(broyden)= 0.23145E-01
  rms(prec ) = 0.26185E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2695
  4.8615  2.8158  2.2843  1.8493  0.6237  1.1889  1.1889  1.1028  1.1028  1.0433
  1.0433  0.4678  0.4678  0.6913  0.6913  0.7391  0.6046  0.0850

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46057.74285080
  -Hartree energ DENC   =    -78071.57709001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.69926546
  PAW double counting   =     82236.30649734   -81839.71952382
  entropy T*S    EENTRO =         0.02755992
  eigenvalues    EBANDS =     -5187.44406849
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.24733781 eV

  energy without entropy =     -846.27489773  energy(sigma->0) =     -846.25652445


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




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



 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.6512270E-03  (-0.3855613E-05)
 number of electron     560.0000334 magnetization 
 augmentation part       41.6750684 magnetization 

 Broyden mixing:
  rms(total) = 0.24406E-01    rms(broyden)= 0.24406E-01
  rms(prec ) = 0.27555E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2964
  4.9098  2.8450  2.3684  1.8508  0.6237  1.2112  1.2112  1.0045  1.0045  1.0717
  1.0717  1.0335  1.0335  0.4678  0.4678  0.8270  0.6932  0.6932  0.2433

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46057.74285080
  -Hartree energ DENC   =    -78071.79305370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.69679888
  PAW double counting   =     82233.79156569   -81837.20418586
  entropy T*S    EENTRO =         0.02735579
  eigenvalues    EBANDS =     -5187.22649163
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.24798904 eV

  energy without entropy =     -846.27534483  energy(sigma->0) =     -846.25710764


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.1371348E-02  (-0.1476183E-03)
 number of electron     560.0000334 magnetization 
 augmentation part       41.6774421 magnetization 

 Broyden mixing:
  rms(total) = 0.32151E-01    rms(broyden)= 0.32150E-01
  rms(prec ) = 0.35342E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2379
  4.9358  2.8316  2.3604  1.8735  0.6237  1.2088  1.2088  1.0145  1.0145  1.0588
  1.0588  1.0335  1.0335  0.4678  0.4678  0.8308  0.6970  0.6970  0.2267  0.1152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46057.74285080
  -Hartree energ DENC   =    -78071.89506886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.68340985
  PAW double counting   =     82222.56916888   -81825.97791116
  entropy T*S    EENTRO =         0.02705862
  eigenvalues    EBANDS =     -5187.11603949
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.24936039 eV

  energy without entropy =     -846.27641900  energy(sigma->0) =     -846.25837993


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.1135185E-03  (-0.2342782E-04)
 number of electron     560.0000334 magnetization 
 augmentation part       41.6770412 magnetization 

 Broyden mixing:
  rms(total) = 0.33086E-01    rms(broyden)= 0.33086E-01
  rms(prec ) = 0.36272E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1896
  4.9922  2.7799  2.3928  1.7337  1.1851  1.1851  0.6237  1.0011  1.0011  1.0613
  1.0613  1.0195  1.0195  0.8661  0.6945  0.6945  0.4678  0.4678  0.2586  0.2380
  0.2380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46057.74285080
  -Hartree energ DENC   =    -78071.92017199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.68363561
  PAW double counting   =     82222.55682371   -81825.96569972
  entropy T*S    EENTRO =         0.02702602
  eigenvalues    EBANDS =     -5187.09110932
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.24947391 eV

  energy without entropy =     -846.27649992  energy(sigma->0) =     -846.25848258


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




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



 eigenvalue-minimisations  :  1932
 total energy-change (2. order) : 0.1643918E-03  (-0.2226737E-06)
 number of electron     560.0000334 magnetization 
 augmentation part       41.6770945 magnetization 

 Broyden mixing:
  rms(total) = 0.33000E-01    rms(broyden)= 0.33000E-01
  rms(prec ) = 0.36163E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2025
  5.0103  2.7590  2.3899  1.7957  1.3500  1.3500  0.6235  0.6465  1.0274  1.0274
  1.0700  1.0700  1.0213  1.0213  0.8687  0.6798  0.6798  0.4678  0.4678  0.4227
  0.4227  0.2844

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46057.74285080
  -Hartree energ DENC   =    -78071.88696432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.68317404
  PAW double counting   =     82223.18641338   -81826.59462833
  entropy T*S    EENTRO =         0.02707101
  eigenvalues    EBANDS =     -5187.12439707
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.24930951 eV

  energy without entropy =     -846.27638052  energy(sigma->0) =     -846.25833318


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




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



 eigenvalue-minimisations  :  2031
 total energy-change (2. order) : 0.2269201E-03  (-0.4495185E-06)
 number of electron     560.0000334 magnetization 
 augmentation part       41.6771762 magnetization 

 Broyden mixing:
  rms(total) = 0.32737E-01    rms(broyden)= 0.32737E-01
  rms(prec ) = 0.35857E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2786
  5.5574  2.6323  2.5313  2.3246  1.4500  1.4500  0.6237  1.0694  1.0694  1.0797
  1.0797  1.0421  1.0421  0.9895  0.9895  0.8907  0.4678  0.4678  0.6728  0.6728
  0.5125  0.5125  0.2798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46057.74285080
  -Hartree energ DENC   =    -78071.84067140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.68257818
  PAW double counting   =     82223.35053879   -81826.75820287
  entropy T*S    EENTRO =         0.02714449
  eigenvalues    EBANDS =     -5187.17049157
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.24908259 eV

  energy without entropy =     -846.27622709  energy(sigma->0) =     -846.25813076


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




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



 eigenvalue-minimisations  :  4119
 total energy-change (2. order) : 0.1023112E-02  (-0.3890002E-04)
 number of electron     560.0000334 magnetization 
 augmentation part       41.6779178 magnetization 

 Broyden mixing:
  rms(total) = 0.33049E-01    rms(broyden)= 0.33046E-01
  rms(prec ) = 0.35592E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3436
  6.3338  3.0062  1.9665  1.9665  2.5599  2.2068  0.6237  0.9867  0.9867  1.0525
  1.0525  1.1356  1.1094  1.1094  0.4678  0.4678  0.7602  0.7602  0.7335  0.7335
  0.7534  0.7534  0.4391  0.2799

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46057.74285080
  -Hartree energ DENC   =    -78072.08484466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.66830662
  PAW double counting   =     82217.21858340   -81820.61593407
  entropy T*S    EENTRO =         0.02785126
  eigenvalues    EBANDS =     -5186.92204381
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.24805948 eV

  energy without entropy =     -846.27591074  energy(sigma->0) =     -846.25734324


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




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



 eigenvalue-minimisations  :  4227
 total energy-change (2. order) : 0.9348144E-03  (-0.8590840E-04)
 number of electron     560.0000334 magnetization 
 augmentation part       41.6794011 magnetization 

 Broyden mixing:
  rms(total) = 0.33548E-01    rms(broyden)= 0.33546E-01
  rms(prec ) = 0.35651E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3399
  6.5667  3.0302  1.9480  1.9480  2.5759  2.1116  0.6237  1.3090  0.9509  0.9509
  1.0444  1.0444  1.0854  1.0854  0.9938  0.9938  0.4678  0.4678  0.7913  0.7913
  0.7116  0.7116  0.5068  0.5068  0.2799

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46057.74285080
  -Hartree energ DENC   =    -78072.12780127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.65612532
  PAW double counting   =     82216.95013608   -81820.33925117
  entropy T*S    EENTRO =         0.02893577
  eigenvalues    EBANDS =     -5186.87529119
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.24712467 eV

  energy without entropy =     -846.27606044  energy(sigma->0) =     -846.25676993


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




----------------------------------------- Iteration    1(  31)  ---------------------------------------



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.2655275E-03  (-0.7591681E-04)
 number of electron     560.0000334 magnetization 
 augmentation part       41.6798628 magnetization 

 Broyden mixing:
  rms(total) = 0.32414E-01    rms(broyden)= 0.32413E-01
  rms(prec ) = 0.34427E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3003
  6.5909  3.0708  1.9700  1.9700  2.5429  2.0755  0.6237  0.9534  0.9534  1.3469
  1.0304  1.0304  0.9978  0.9978  1.0784  1.0784  0.4678  0.4678  0.7878  0.7878
  0.7080  0.7080  0.4874  0.4874  0.2799  0.3138

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46057.74285080
  -Hartree energ DENC   =    -78072.32523216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.66225394
  PAW double counting   =     82217.74398102   -81821.13659348
  entropy T*S    EENTRO =         0.02895836
  eigenvalues    EBANDS =     -5186.68077967
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.24739020 eV

  energy without entropy =     -846.27634856  energy(sigma->0) =     -846.25704298


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




----------------------------------------- Iteration    1(  32)  ---------------------------------------



 eigenvalue-minimisations  :  2598
 total energy-change (2. order) :-0.5051520E-04  (-0.3056348E-05)
 number of electron     560.0000334 magnetization 
 augmentation part       41.6794523 magnetization 

 Broyden mixing:
  rms(total) = 0.33058E-01    rms(broyden)= 0.33058E-01
  rms(prec ) = 0.35059E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3340
  6.8445  2.0087  2.0087  2.7507  2.7507  2.1634  0.6237  1.4207  1.1080  1.1080
  1.0696  1.0696  1.0332  1.0332  1.0841  1.0841  0.8646  0.8646  0.4678  0.4678
  0.7380  0.7380  0.6977  0.6977  0.5201  0.5201  0.2799

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46057.74285080
  -Hartree energ DENC   =    -78072.35284178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.66500221
  PAW double counting   =     82217.16959614   -81820.56356748
  entropy T*S    EENTRO =         0.02899531
  eigenvalues    EBANDS =     -5186.65464690
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.24744071 eV

  energy without entropy =     -846.27643602  energy(sigma->0) =     -846.25710581


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




----------------------------------------- Iteration    1(  33)  ---------------------------------------



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) :-0.5335353E-03  (-0.2268910E-04)
 number of electron     560.0000334 magnetization 
 augmentation part       41.6786152 magnetization 

 Broyden mixing:
  rms(total) = 0.37012E-01    rms(broyden)= 0.37011E-01
  rms(prec ) = 0.39087E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3421
  6.9843  2.0387  2.0387  2.7665  2.7665  2.3790  0.6237  1.1481  1.1481  1.4066
  1.4066  1.1422  1.1422  1.0842  1.0842  0.8423  0.8423  0.9763  0.4678  0.4678
  0.7874  0.7874  0.6650  0.6650  0.5845  0.5845  0.4683  0.2799

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46057.74285080
  -Hartree energ DENC   =    -78072.44629256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.67065425
  PAW double counting   =     82210.99394292   -81814.39079681
  entropy T*S    EENTRO =         0.02893495
  eigenvalues    EBANDS =     -5186.56443878
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.24797425 eV

  energy without entropy =     -846.27690919  energy(sigma->0) =     -846.25761923


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




----------------------------------------- Iteration    1(  34)  ---------------------------------------



 eigenvalue-minimisations  :  2940
 total energy-change (2. order) : 0.2027195E-03  (-0.4331923E-05)
 number of electron     560.0000334 magnetization 
 augmentation part       41.6783644 magnetization 

 Broyden mixing:
  rms(total) = 0.37853E-01    rms(broyden)= 0.37853E-01
  rms(prec ) = 0.39839E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3688
  7.1338  2.0787  2.0787  2.7696  2.7696  2.3347  2.3347  0.6237  1.3231  1.3231
  1.1472  1.1472  0.8934  0.8934  0.4678  0.4678  0.9977  0.9977  1.0727  1.0727
  0.7932  0.7932  0.7574  0.7610  0.7610  0.5707  0.5707  0.4794  0.2799

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46057.74285080
  -Hartree energ DENC   =    -78072.30471391
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.67426981
  PAW double counting   =     82209.84473705   -81813.24529149
  entropy T*S    EENTRO =         0.02920733
  eigenvalues    EBANDS =     -5186.70600210
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.24777153 eV

  energy without entropy =     -846.27697886  energy(sigma->0) =     -846.25750730


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




----------------------------------------- Iteration    1(  35)  ---------------------------------------



 eigenvalue-minimisations  :  3930
 total energy-change (2. order) : 0.7602146E-03  (-0.2160307E-04)
 number of electron     560.0000334 magnetization 
 augmentation part       41.6780355 magnetization 

 Broyden mixing:
  rms(total) = 0.36745E-01    rms(broyden)= 0.36744E-01
  rms(prec ) = 0.38550E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3396
  7.1732  2.0590  2.0590  2.8739  2.8739  2.3372  2.3372  0.6237  1.2255  1.2255
  1.1257  1.1257  0.8885  0.8885  1.1643  0.9966  0.9966  0.4678  0.4678  0.9912
  0.8034  0.8034  0.7697  0.7501  0.7501  0.5896  0.5896  0.4806  0.4708  0.2799

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46057.74285080
  -Hartree energ DENC   =    -78072.21515437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.67900810
  PAW double counting   =     82213.05638732   -81816.46141096
  entropy T*S    EENTRO =         0.03014610
  eigenvalues    EBANDS =     -5186.79600928
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.24701131 eV

  energy without entropy =     -846.27715741  energy(sigma->0) =     -846.25706001


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




----------------------------------------- Iteration    1(  36)  ---------------------------------------



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) :-0.7791192E-04  (-0.2530679E-04)
 number of electron     560.0000334 magnetization 
 augmentation part       41.6777343 magnetization 

 Broyden mixing:
  rms(total) = 0.35128E-01    rms(broyden)= 0.35128E-01
  rms(prec ) = 0.36870E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2944
  7.1922  2.8873  2.8873  2.0614  2.0614  2.2856  2.2856  0.6237  1.2164  1.2164
  1.1316  1.1316  1.1937  0.8874  0.8874  1.0031  1.0031  0.9759  0.4678  0.4678
  0.8235  0.8235  0.7796  0.7354  0.7354  0.5914  0.5914  0.4808  0.3889  0.2799
  0.0295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46057.74285080
  -Hartree energ DENC   =    -78072.21870624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.67875334
  PAW double counting   =     82212.81642782   -81816.22124174
  entropy T*S    EENTRO =         0.03008634
  eigenvalues    EBANDS =     -5186.79243054
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.24708922 eV

  energy without entropy =     -846.27717556  energy(sigma->0) =     -846.25711800


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




----------------------------------------- Iteration    1(  37)  ---------------------------------------



 eigenvalue-minimisations  :  2013
 total energy-change (2. order) :-0.1996731E-04  (-0.5566188E-06)
 number of electron     560.0000334 magnetization 
 augmentation part       41.6776528 magnetization 

 Broyden mixing:
  rms(total) = 0.35284E-01    rms(broyden)= 0.35284E-01
  rms(prec ) = 0.37022E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2826
  7.2952  3.2652  2.0604  2.0604  2.6636  2.1877  2.1877  0.6237  1.2813  1.2813
  0.6419  1.1463  1.1463  0.8752  0.8752  1.2012  0.2799  1.0070  1.0070  0.4678
  0.4678  0.9442  0.7895  0.7895  0.7941  0.7479  0.7479  0.5925  0.5925  0.4842
  0.2698  0.2698

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46057.74285080
  -Hartree energ DENC   =    -78072.23087686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.67941592
  PAW double counting   =     82212.58194296   -81815.98739398
  entropy T*S    EENTRO =         0.03007887
  eigenvalues    EBANDS =     -5186.78029789
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.24710919 eV

  energy without entropy =     -846.27718806  energy(sigma->0) =     -846.25713548


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




----------------------------------------- Iteration    1(  38)  ---------------------------------------



 eigenvalue-minimisations  :  2175
 total energy-change (2. order) : 0.2176667E-03  (-0.1248006E-05)
 number of electron     560.0000334 magnetization 
 augmentation part       41.6779255 magnetization 

 Broyden mixing:
  rms(total) = 0.34789E-01    rms(broyden)= 0.34789E-01
  rms(prec ) = 0.36498E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2858
  7.4098  3.2111  2.0473  2.0473  2.6860  2.0813  2.0085  0.9387  0.6237  1.3001
  1.3001  1.1939  1.1939  1.2491  0.8822  0.8822  0.2799  1.0276  1.0276  0.4678
  0.4678  0.6949  0.6949  0.9352  0.8230  0.8230  0.7483  0.7483  0.7487  0.5942
  0.5942  0.4774  0.2246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46057.74285080
  -Hartree energ DENC   =    -78072.19725355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.67673674
  PAW double counting   =     82213.43753113   -81816.84056544
  entropy T*S    EENTRO =         0.03035607
  eigenvalues    EBANDS =     -5186.81371826
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.24689152 eV

  energy without entropy =     -846.27724760  energy(sigma->0) =     -846.25701022


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




----------------------------------------- Iteration    1(  39)  ---------------------------------------



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) :-0.6222360E-04  (-0.1154578E-04)
 number of electron     560.0000334 magnetization 
 augmentation part       41.6786416 magnetization 

 Broyden mixing:
  rms(total) = 0.34568E-01    rms(broyden)= 0.34568E-01
  rms(prec ) = 0.36271E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2903
  7.5384  3.5778  2.0465  2.0465  2.6239  2.4495  0.9457  1.6473  1.6473  0.6237
  1.1521  1.1521  1.2295  1.2295  0.8948  0.8948  0.2799  1.1088  1.1088  0.8965
  0.8965  0.4678  0.4678  0.9426  0.7095  0.7095  0.7431  0.7431  0.7792  0.5354
  0.5354  0.5303  0.4771  0.2383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46057.74285080
  -Hartree energ DENC   =    -78072.20513421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.67254806
  PAW double counting   =     82213.09350063   -81816.49265452
  entropy T*S    EENTRO =         0.03038753
  eigenvalues    EBANDS =     -5186.80562302
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.24695375 eV

  energy without entropy =     -846.27734128  energy(sigma->0) =     -846.25708292


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




----------------------------------------- Iteration    1(  40)  ---------------------------------------



 eigenvalue-minimisations  :  2904
 total energy-change (2. order) :-0.1741102E-03  (-0.6298600E-05)
 number of electron     560.0000334 magnetization 
 augmentation part       41.6781905 magnetization 

 Broyden mixing:
  rms(total) = 0.36595E-01    rms(broyden)= 0.36595E-01
  rms(prec ) = 0.38313E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2782
  7.5582  3.4891  2.0425  2.0425  2.6657  2.4155  1.8647  1.8647  0.9828  0.6237
  1.1575  1.1575  1.1693  1.1693  1.1128  1.1128  0.8668  0.8668  0.2799  0.9514
  0.9514  0.9696  0.4678  0.4678  0.7881  0.7359  0.7359  0.6856  0.6856  0.5705
  0.5705  0.4759  0.5028  0.5028  0.2327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46057.74285080
  -Hartree energ DENC   =    -78072.17751258
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.67531716
  PAW double counting   =     82210.14218302   -81813.54426512
  entropy T*S    EENTRO =         0.03044054
  eigenvalues    EBANDS =     -5186.83331268
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.24712786 eV

  energy without entropy =     -846.27756840  energy(sigma->0) =     -846.25727471


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




----------------------------------------- Iteration    1(  41)  ---------------------------------------



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.3104103E-04  (-0.5806273E-06)
 number of electron     560.0000334 magnetization 
 augmentation part       41.6782473 magnetization 

 Broyden mixing:
  rms(total) = 0.37410E-01    rms(broyden)= 0.37410E-01
  rms(prec ) = 0.39133E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2892
  7.4802  2.0362  2.0362  3.1239  2.5107  2.5107  2.3935  2.3935  1.0233  0.6237
  1.1281  1.1281  0.2799  1.1884  1.1884  0.8363  0.8363  1.0849  1.0849  0.9786
  0.9786  0.9960  0.8420  0.8420  0.4678  0.4678  0.7621  0.7621  0.7630  0.6369
  0.6369  0.5544  0.5544  0.5706  0.4780  0.2342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46057.74285080
  -Hartree energ DENC   =    -78072.15857792
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.67502778
  PAW double counting   =     82209.15816887   -81812.56013221
  entropy T*S    EENTRO =         0.03060089
  eigenvalues    EBANDS =     -5186.85226811
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.24715890 eV

  energy without entropy =     -846.27775979  energy(sigma->0) =     -846.25735920


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




----------------------------------------- Iteration    1(  42)  ---------------------------------------



 eigenvalue-minimisations  :  2949
 total energy-change (2. order) :-0.2610946E-03  (-0.9081611E-05)
 number of electron     560.0000334 magnetization 
 augmentation part       41.6782945 magnetization 

 Broyden mixing:
  rms(total) = 0.40249E-01    rms(broyden)= 0.40249E-01
  rms(prec ) = 0.42028E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2709
  7.5751  3.1549  2.0381  2.0381  2.4375  2.4375  2.4136  2.4136  0.9799  0.6237
  1.1684  1.1684  0.6120  1.1593  1.1593  0.2799  0.8452  0.8452  1.0230  1.0230
  1.0590  1.0590  0.9867  0.7820  0.7820  0.4678  0.4678  0.7724  0.7724  0.7398
  0.6506  0.6506  0.5968  0.5654  0.5654  0.4771  0.2341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46057.74285080
  -Hartree energ DENC   =    -78072.09867301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.67492699
  PAW double counting   =     82205.12270898   -81808.52536486
  entropy T*S    EENTRO =         0.03077932
  eigenvalues    EBANDS =     -5186.91181920
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.24741999 eV

  energy without entropy =     -846.27819931  energy(sigma->0) =     -846.25767977


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




----------------------------------------- Iteration    1(  43)  ---------------------------------------



 eigenvalue-minimisations  :  2004
 total energy-change (2. order) :-0.4514979E-05  (-0.7001642E-06)
 number of electron     560.0000334 magnetization 
 augmentation part       41.6782945 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46057.74285080
  -Hartree energ DENC   =    -78072.10484086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.67494680
  PAW double counting   =     82205.17656299   -81808.57921578
  entropy T*S    EENTRO =         0.03076287
  eigenvalues    EBANDS =     -5186.90566231
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.24742451 eV

  energy without entropy =     -846.27818738  energy(sigma->0) =     -846.25767880


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




 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 -90.1218       2 -90.1995       3 -89.9326       4 -90.0109       5 -89.8273
       6 -90.2004       7 -90.0949       8 -90.0156       9 -90.1473      10 -89.7244
      11 -89.9946      12 -90.1783      13 -90.1931      14 -89.9389      15 -90.2709
      16 -90.1790      17 -90.9023      18 -90.0228      19 -90.1315      20 -90.1720
      21 -90.1318      22 -90.0668      23 -90.0796      24 -90.3621      25 -90.0105
      26 -90.3352      27 -90.1732      28 -91.0065      29 -90.5528      30 -90.2944
      31 -90.2954      32 -75.5770      33 -76.0849      34 -76.1048      35 -75.6505
      36 -76.5675      37 -75.8863      38 -76.1005      39 -75.5101      40 -76.1023
      41 -75.9593      42 -76.1075      43 -75.3435      44 -76.0572      45 -75.9857
      46 -76.0679      47 -76.3951      48 -75.5912      49 -75.7699      50 -76.0616
      51 -75.7207      52 -76.5520      53 -76.0072      54 -76.1149      55 -75.9084
      56 -76.0978      57 -76.0685      58 -76.0948      59 -76.0782      60 -75.9914
      61 -75.9610      62 -76.2477      63 -75.5922      64 -76.2787      65 -76.0940
      66 -76.5737      67 -76.6088      68 -76.2030      69 -76.0723      70 -76.2803
      71 -76.1179      72 -76.0630      73 -76.0935      74 -76.2280      75 -76.1332
      76 -76.3959      77 -76.1591      78 -75.9652      79 -75.6107      80 -75.8931
      81 -76.0587      82 -76.2620      83 -76.6077      84 -76.0321      85 -76.1143
      86 -76.6397      87 -76.1084      88 -76.2546      89 -76.0838      90 -76.1734
      91 -76.0508      92 -75.9291      93 -76.0694      94 -76.1998      95 -76.1435
      96 -76.0562      97 -76.0284      98 -76.1003      99 -75.6989     100 -75.4486
     101 -75.8807     102 -39.0197     103 -40.7662     104 -39.0576     105 -40.7438
     106 -39.0305     107 -40.8021     108 -39.0633     109 -40.8045     110 -40.0911
     111 -40.0137     112 -40.3915     113 -39.9548     114 -39.8157     115 -39.8929
     116 -39.7878     117 -40.0234
 
 
 
 E-fermi :  -2.0107     XC(G=0):  -6.1348     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.0771      2.00000
      2     -21.7322      2.00000
      3     -21.5575      2.00000
      4     -21.4886      2.00000
      5     -21.4360      2.00000
      6     -21.4255      2.00000
      7     -21.4027      2.00000
      8     -21.3577      2.00000
      9     -21.3516      2.00000
     10     -21.3254      2.00000
     11     -21.2928      2.00000
     12     -21.2462      2.00000
     13     -21.1956      2.00000
     14     -21.1129      2.00000
     15     -21.0183      2.00000
     16     -20.9133      2.00000
     17     -20.8714      2.00000
     18     -20.8633      2.00000
     19     -20.8486      2.00000
     20     -20.8374      2.00000
     21     -20.8237      2.00000
     22     -20.7934      2.00000
     23     -20.6832      2.00000
     24     -20.6506      2.00000
     25     -20.5083      2.00000
     26     -20.4024      2.00000
     27     -20.3977      2.00000
     28     -20.3893      2.00000
     29     -20.3615      2.00000
     30     -20.3498      2.00000
     31     -20.3406      2.00000
     32     -20.2850      2.00000
     33     -20.2034      2.00000
     34     -20.1968      2.00000
     35     -20.1606      2.00000
     36     -20.0943      2.00000
     37     -20.0360      2.00000
     38     -19.9930      2.00000
     39     -19.9763      2.00000
     40     -19.9499      2.00000
     41     -19.9462      2.00000
     42     -19.8920      2.00000
     43     -19.8624      2.00000
     44     -19.8423      2.00000
     45     -19.8150      2.00000
     46     -19.7973      2.00000
     47     -19.7885      2.00000
     48     -19.7802      2.00000
     49     -19.7696      2.00000
     50     -19.7622      2.00000
     51     -19.7587      2.00000
     52     -19.7466      2.00000
     53     -19.7375      2.00000
     54     -19.7326      2.00000
     55     -19.7238      2.00000
     56     -19.7154      2.00000
     57     -19.7100      2.00000
     58     -19.6951      2.00000
     59     -19.6927      2.00000
     60     -19.6814      2.00000
     61     -19.6660      2.00000
     62     -19.6497      2.00000
     63     -19.6477      2.00000
     64     -19.6372      2.00000
     65     -19.6216      2.00000
     66     -19.5885      2.00000
     67     -19.5149      2.00000
     68     -19.4863      2.00000
     69     -19.3282      2.00000
     70     -19.1591      2.00000
     71     -11.5501      2.00000
     72     -11.0960      2.00000
     73     -10.9241      2.00000
     74     -10.8428      2.00000
     75     -10.7615      2.00000
     76     -10.7384      2.00000
     77     -10.6944      2.00000
     78     -10.6594      2.00000
     79     -10.6011      2.00000
     80     -10.4820      2.00000
     81     -10.3106      2.00000
     82     -10.0576      2.00000
     83     -10.0393      2.00000
     84      -9.8710      2.00000
     85      -9.8220      2.00000
     86      -9.7366      2.00000
     87      -9.6977      2.00000
     88      -9.6900      2.00000
     89      -9.6608      2.00000
     90      -9.6374      2.00000
     91      -9.4789      2.00000
     92      -9.2678      2.00000
     93      -8.9895      2.00000
     94      -8.9588      2.00000
     95      -8.8828      2.00000
     96      -8.8570      2.00000
     97      -8.7996      2.00000
     98      -8.6932      2.00000
     99      -8.6621      2.00000
    100      -8.6061      2.00000
    101      -8.5941      2.00000
    102      -8.5548      2.00000
    103      -8.4312      2.00000
    104      -8.2320      2.00000
    105      -8.2036      2.00000
    106      -8.1579      2.00000
    107      -8.1160      2.00000
    108      -8.1033      2.00000
    109      -8.0783      2.00000
    110      -8.0476      2.00000
    111      -8.0150      2.00000
    112      -7.9690      2.00000
    113      -7.9522      2.00000
    114      -7.9056      2.00000
    115      -7.9023      2.00000
    116      -7.8751      2.00000
    117      -7.8370      2.00000
    118      -7.7926      2.00000
    119      -7.7701      2.00000
    120      -7.7556      2.00000
    121      -7.6738      2.00000
    122      -7.6294      2.00000
    123      -7.6215      2.00000
    124      -7.5995      2.00000
    125      -7.5802      2.00000
    126      -7.5688      2.00000
    127      -7.5396      2.00000
    128      -7.4810      2.00000
    129      -7.4664      2.00000
    130      -7.4362      2.00000
    131      -7.4056      2.00000
    132      -7.3903      2.00000
    133      -7.3578      2.00000
    134      -7.3020      2.00000
    135      -7.2779      2.00000
    136      -7.2696      2.00000
    137      -7.1344      2.00000
    138      -7.0501      2.00000
    139      -6.8897      2.00000
    140      -6.7923      2.00000
    141      -6.6147      2.00000
    142      -6.2148      2.00000
    143      -5.9302      2.00000
    144      -5.8288      2.00000
    145      -5.7507      2.00000
    146      -5.7116      2.00000
    147      -5.5813      2.00000
    148      -5.5264      2.00000
    149      -5.4639      2.00000
    150      -5.4581      2.00000
    151      -5.4417      2.00000
    152      -5.4089      2.00000
    153      -5.3704      2.00000
    154      -5.3676      2.00000
    155      -5.3411      2.00000
    156      -5.3090      2.00000
    157      -5.2985      2.00000
    158      -5.2256      2.00000
    159      -5.2163      2.00000
    160      -5.2111      2.00000
    161      -5.1967      2.00000
    162      -5.1536      2.00000
    163      -5.1267      2.00000
    164      -5.1127      2.00000
    165      -5.0809      2.00000
    166      -5.0646      2.00000
    167      -5.0180      2.00000
    168      -4.9960      2.00000
    169      -4.9630      2.00000
    170      -4.9451      2.00000
    171      -4.9184      2.00000
    172      -4.9014      2.00000
    173      -4.8733      2.00000
    174      -4.8651      2.00000
    175      -4.8193      2.00000
    176      -4.7954      2.00000
    177      -4.7868      2.00000
    178      -4.7550      2.00000
    179      -4.7307      2.00000
    180      -4.7122      2.00000
    181      -4.6719      2.00000
    182      -4.6559      2.00000
    183      -4.6167      2.00000
    184      -4.6069      2.00000
    185      -4.5912      2.00000
    186      -4.5773      2.00000
    187      -4.5499      2.00000
    188      -4.5348      2.00000
    189      -4.5257      2.00000
    190      -4.4874      2.00000
    191      -4.4823      2.00000
    192      -4.4536      2.00000
    193      -4.4399      2.00000
    194      -4.4152      2.00000
    195      -4.3997      2.00000
    196      -4.3587      2.00000
    197      -4.3250      2.00000
    198      -4.3192      2.00000
    199      -4.2650      2.00000
    200      -4.2458      2.00000
    201      -4.2052      2.00000
    202      -4.1917      2.00000
    203      -4.1875      2.00000
    204      -4.1854      2.00000
    205      -4.1616      2.00000
    206      -4.1444      2.00000
    207      -4.1109      2.00000
    208      -4.0893      2.00000
    209      -4.0347      2.00000
    210      -4.0133      2.00000
    211      -4.0100      2.00000
    212      -3.9765      2.00000
    213      -3.9288      2.00000
    214      -3.9122      2.00000
    215      -3.8937      2.00000
    216      -3.8744      2.00000
    217      -3.8638      2.00000
    218      -3.8499      2.00000
    219      -3.8273      2.00000
    220      -3.7871      2.00000
    221      -3.7570      2.00000
    222      -3.7186      2.00000
    223      -3.6910      2.00000
    224      -3.6645      2.00000
    225      -3.6493      2.00000
    226      -3.6360      2.00000
    227      -3.6230      2.00000
    228      -3.6130      2.00000
    229      -3.5708      2.00000
    230      -3.5405      2.00000
    231      -3.5118      2.00000
    232      -3.4925      2.00000
    233      -3.4875      2.00000
    234      -3.4652      2.00000
    235      -3.4613      2.00000
    236      -3.4377      2.00000
    237      -3.4134      2.00000
    238      -3.4034      2.00000
    239      -3.3958      2.00000
    240      -3.3742      2.00000
    241      -3.3247      2.00000
    242      -3.3021      2.00000
    243      -3.2939      2.00000
    244      -3.2357      2.00000
    245      -3.2338      2.00000
    246      -3.2201      2.00000
    247      -3.1983      2.00000
    248      -3.1697      2.00000
    249      -3.1340      2.00000
    250      -3.1077      2.00000
    251      -3.0870      2.00000
    252      -3.0719      2.00000
    253      -3.0552      2.00000
    254      -3.0490      2.00000
    255      -3.0435      2.00000
    256      -3.0220      2.00000
    257      -2.9999      2.00000
    258      -2.9836      2.00000
    259      -2.9636      2.00000
    260      -2.9584      2.00000
    261      -2.9147      2.00000
    262      -2.8781      2.00000
    263      -2.8624      2.00000
    264      -2.8550      2.00000
    265      -2.8100      2.00000
    266      -2.7872      2.00000
    267      -2.7419      2.00000
    268      -2.7230      2.00001
    269      -2.6983      2.00001
    270      -2.6718      2.00003
    271      -2.6534      2.00005
    272      -2.6413      2.00008
    273      -2.6078      2.00020
    274      -2.5702      2.00055
    275      -2.5491      2.00094
    276      -2.4855      2.00399
    277      -2.4819      2.00430
    278      -2.3886      2.02248
    279      -2.1770      1.99526
    280      -2.1616      1.95484
    281       2.7365     -0.00000
    282       3.0551     -0.00000
    283       3.6480      0.00000
    284       4.0340      0.00000
    285       4.3116      0.00000
    286       4.3338      0.00000
    287       4.5263      0.00000
    288       4.6648      0.00000
    289       4.6929      0.00000
    290       4.8877      0.00000
    291       4.9969      0.00000
    292       5.0405      0.00000
    293       5.0520      0.00000
    294       5.2386      0.00000
    295       5.2512      0.00000
    296       5.3716      0.00000
    297       5.3950      0.00000
    298       5.4289      0.00000
    299       5.5229      0.00000
    300       5.5915      0.00000
    301       5.6000      0.00000
    302       5.6940      0.00000
    303       5.8055      0.00000
    304       5.8657      0.00000
    305       5.9102      0.00000
    306       5.9543      0.00000
    307       6.0654      0.00000
    308       6.1238      0.00000
    309       6.1660      0.00000
    310       6.1921      0.00000
    311       6.2156      0.00000
    312       6.2614      0.00000
    313       6.3755      0.00000
    314       6.3795      0.00000
    315       6.3992      0.00000
    316       6.4434      0.00000
    317       6.4763      0.00000
    318       6.5109      0.00000
    319       6.5424      0.00000
    320       6.5679      0.00000
    321       6.5910      0.00000
    322       6.6190      0.00000
    323       6.6510      0.00000
    324       6.6702      0.00000
    325       6.7084      0.00000
    326       6.7594      0.00000
    327       6.7700      0.00000
    328       6.8117      0.00000
    329       6.8476      0.00000
    330       6.8625      0.00000
    331       6.9120      0.00000
    332       6.9267      0.00000
    333       6.9887      0.00000
    334       7.0065      0.00000
    335       7.0111      0.00000
    336       7.0627      0.00000
    337       7.0981      0.00000
    338       7.1192      0.00000
    339       7.1410      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.0598      2.00000
      2     -21.6488      2.00000
      3     -21.6110      2.00000
      4     -21.5608      2.00000
      5     -21.5006      2.00000
      6     -21.4083      2.00000
      7     -21.3613      2.00000
      8     -21.3488      2.00000
      9     -21.3183      2.00000
     10     -21.2835      2.00000
     11     -21.2515      2.00000
     12     -21.2280      2.00000
     13     -21.2038      2.00000
     14     -21.1766      2.00000
     15     -21.1082      2.00000
     16     -21.0862      2.00000
     17     -20.9465      2.00000
     18     -20.9120      2.00000
     19     -20.8667      2.00000
     20     -20.8298      2.00000
     21     -20.7269      2.00000
     22     -20.6367      2.00000
     23     -20.5985      2.00000
     24     -20.5432      2.00000
     25     -20.5315      2.00000
     26     -20.4642      2.00000
     27     -20.4372      2.00000
     28     -20.4197      2.00000
     29     -20.3451      2.00000
     30     -20.2993      2.00000
     31     -20.2793      2.00000
     32     -20.2479      2.00000
     33     -20.2076      2.00000
     34     -20.1810      2.00000
     35     -20.1121      2.00000
     36     -20.0842      2.00000
     37     -20.0473      2.00000
     38     -20.0010      2.00000
     39     -19.9653      2.00000
     40     -19.9404      2.00000
     41     -19.9238      2.00000
     42     -19.9109      2.00000
     43     -19.8722      2.00000
     44     -19.8568      2.00000
     45     -19.8268      2.00000
     46     -19.8077      2.00000
     47     -19.7869      2.00000
     48     -19.7844      2.00000
     49     -19.7769      2.00000
     50     -19.7696      2.00000
     51     -19.7568      2.00000
     52     -19.7548      2.00000
     53     -19.7428      2.00000
     54     -19.7373      2.00000
     55     -19.7308      2.00000
     56     -19.7280      2.00000
     57     -19.7188      2.00000
     58     -19.7176      2.00000
     59     -19.7082      2.00000
     60     -19.6912      2.00000
     61     -19.6742      2.00000
     62     -19.6665      2.00000
     63     -19.6568      2.00000
     64     -19.6447      2.00000
     65     -19.6118      2.00000
     66     -19.5896      2.00000
     67     -19.5135      2.00000
     68     -19.4857      2.00000
     69     -19.3283      2.00000
     70     -19.1576      2.00000
     71     -11.3217      2.00000
     72     -11.2191      2.00000
     73     -10.9767      2.00000
     74     -10.8490      2.00000
     75     -10.8264      2.00000
     76     -10.6579      2.00000
     77     -10.6087      2.00000
     78     -10.5645      2.00000
     79     -10.4648      2.00000
     80     -10.4238      2.00000
     81     -10.3869      2.00000
     82     -10.3702      2.00000
     83     -10.2892      2.00000
     84     -10.1408      2.00000
     85      -9.8926      2.00000
     86      -9.8196      2.00000
     87      -9.7615      2.00000
     88      -9.5902      2.00000
     89      -9.3419      2.00000
     90      -9.2421      2.00000
     91      -9.2207      2.00000
     92      -9.0488      2.00000
     93      -9.0118      2.00000
     94      -8.9988      2.00000
     95      -8.9729      2.00000
     96      -8.9510      2.00000
     97      -8.8890      2.00000
     98      -8.8546      2.00000
     99      -8.7805      2.00000
    100      -8.7282      2.00000
    101      -8.6578      2.00000
    102      -8.5090      2.00000
    103      -8.3571      2.00000
    104      -8.2711      2.00000
    105      -8.2641      2.00000
    106      -8.1205      2.00000
    107      -8.1106      2.00000
    108      -8.0943      2.00000
    109      -8.0921      2.00000
    110      -8.0605      2.00000
    111      -7.9628      2.00000
    112      -7.9536      2.00000
    113      -7.9402      2.00000
    114      -7.9107      2.00000
    115      -7.8961      2.00000
    116      -7.8865      2.00000
    117      -7.8017      2.00000
    118      -7.7892      2.00000
    119      -7.7259      2.00000
    120      -7.6996      2.00000
    121      -7.6542      2.00000
    122      -7.6333      2.00000
    123      -7.6238      2.00000
    124      -7.5904      2.00000
    125      -7.5656      2.00000
    126      -7.5349      2.00000
    127      -7.5142      2.00000
    128      -7.5017      2.00000
    129      -7.4728      2.00000
    130      -7.4335      2.00000
    131      -7.4250      2.00000
    132      -7.4038      2.00000
    133      -7.3883      2.00000
    134      -7.3515      2.00000
    135      -7.3290      2.00000
    136      -7.2165      2.00000
    137      -7.2001      2.00000
    138      -7.1043      2.00000
    139      -6.8795      2.00000
    140      -6.7481      2.00000
    141      -6.5999      2.00000
    142      -6.2669      2.00000
    143      -5.8795      2.00000
    144      -5.8061      2.00000
    145      -5.7783      2.00000
    146      -5.7020      2.00000
    147      -5.6129      2.00000
    148      -5.5281      2.00000
    149      -5.5015      2.00000
    150      -5.4619      2.00000
    151      -5.4378      2.00000
    152      -5.4009      2.00000
    153      -5.3798      2.00000
    154      -5.3736      2.00000
    155      -5.2950      2.00000
    156      -5.2753      2.00000
    157      -5.2594      2.00000
    158      -5.2346      2.00000
    159      -5.1983      2.00000
    160      -5.1832      2.00000
    161      -5.1724      2.00000
    162      -5.1472      2.00000
    163      -5.1060      2.00000
    164      -5.0745      2.00000
    165      -5.0581      2.00000
    166      -5.0378      2.00000
    167      -5.0289      2.00000
    168      -5.0173      2.00000
    169      -4.9847      2.00000
    170      -4.9644      2.00000
    171      -4.9554      2.00000
    172      -4.9391      2.00000
    173      -4.9057      2.00000
    174      -4.8771      2.00000
    175      -4.8479      2.00000
    176      -4.8350      2.00000
    177      -4.7916      2.00000
    178      -4.7750      2.00000
    179      -4.7159      2.00000
    180      -4.6979      2.00000
    181      -4.6934      2.00000
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    183      -4.6479      2.00000
    184      -4.6291      2.00000
    185      -4.6034      2.00000
    186      -4.5856      2.00000
    187      -4.5789      2.00000
    188      -4.5301      2.00000
    189      -4.5136      2.00000
    190      -4.4816      2.00000
    191      -4.4714      2.00000
    192      -4.4368      2.00000
    193      -4.3961      2.00000
    194      -4.3806      2.00000
    195      -4.3570      2.00000
    196      -4.3211      2.00000
    197      -4.3033      2.00000
    198      -4.2717      2.00000
    199      -4.2559      2.00000
    200      -4.2128      2.00000
    201      -4.1962      2.00000
    202      -4.1789      2.00000
    203      -4.1500      2.00000
    204      -4.1471      2.00000
    205      -4.1188      2.00000
    206      -4.0866      2.00000
    207      -4.0684      2.00000
    208      -4.0483      2.00000
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    210      -4.0057      2.00000
    211      -3.9967      2.00000
    212      -3.9577      2.00000
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    214      -3.9316      2.00000
    215      -3.9080      2.00000
    216      -3.8986      2.00000
    217      -3.8848      2.00000
    218      -3.8618      2.00000
    219      -3.8558      2.00000
    220      -3.8346      2.00000
    221      -3.8056      2.00000
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    225      -3.6932      2.00000
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    227      -3.6587      2.00000
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    229      -3.6064      2.00000
    230      -3.5617      2.00000
    231      -3.5596      2.00000
    232      -3.5270      2.00000
    233      -3.4992      2.00000
    234      -3.4914      2.00000
    235      -3.4708      2.00000
    236      -3.4345      2.00000
    237      -3.4079      2.00000
    238      -3.3966      2.00000
    239      -3.3641      2.00000
    240      -3.3582      2.00000
    241      -3.3305      2.00000
    242      -3.3012      2.00000
    243      -3.2678      2.00000
    244      -3.2175      2.00000
    245      -3.1878      2.00000
    246      -3.1660      2.00000
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    250      -3.1062      2.00000
    251      -3.0875      2.00000
    252      -3.0755      2.00000
    253      -3.0624      2.00000
    254      -3.0429      2.00000
    255      -3.0358      2.00000
    256      -3.0038      2.00000
    257      -2.9878      2.00000
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    260      -2.9299      2.00000
    261      -2.9019      2.00000
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    265      -2.7940      2.00000
    266      -2.7775      2.00000
    267      -2.7693      2.00000
    268      -2.7112      2.00001
    269      -2.7015      2.00001
    270      -2.6932      2.00002
    271      -2.6536      2.00005
    272      -2.6366      2.00009
    273      -2.6323      2.00010
    274      -2.5981      2.00026
    275      -2.5949      2.00029
    276      -2.5390      2.00120
    277      -2.4983      2.00304
    278      -2.4106      2.01603
    279      -2.1800      2.00201
    280      -2.1586      1.94563
    281       3.0236     -0.00000
    282       3.4702      0.00000
    283       3.5539      0.00000
    284       3.7673      0.00000
    285       4.0684      0.00000
    286       4.2180      0.00000
    287       4.4801      0.00000
    288       4.5979      0.00000
    289       4.6601      0.00000
    290       4.7588      0.00000
    291       4.8519      0.00000
    292       4.8825      0.00000
    293       5.1214      0.00000
    294       5.1416      0.00000
    295       5.2434      0.00000
    296       5.3282      0.00000
    297       5.4579      0.00000
    298       5.5647      0.00000
    299       5.5841      0.00000
    300       5.6827      0.00000
    301       5.7639      0.00000
    302       5.7798      0.00000
    303       5.8154      0.00000
    304       5.8885      0.00000
    305       5.9581      0.00000
    306       5.9924      0.00000
    307       6.0252      0.00000
    308       6.1054      0.00000
    309       6.1130      0.00000
    310       6.1801      0.00000
    311       6.2288      0.00000
    312       6.2654      0.00000
    313       6.3003      0.00000
    314       6.3958      0.00000
    315       6.4149      0.00000
    316       6.4703      0.00000
    317       6.5219      0.00000
    318       6.5365      0.00000
    319       6.5716      0.00000
    320       6.5857      0.00000
    321       6.6684      0.00000
    322       6.6800      0.00000
    323       6.6992      0.00000
    324       6.7087      0.00000
    325       6.7583      0.00000
    326       6.8027      0.00000
    327       6.8235      0.00000
    328       6.8444      0.00000
    329       6.8724      0.00000
    330       6.8946      0.00000
    331       6.9025      0.00000
    332       6.9321      0.00000
    333       6.9666      0.00000
    334       6.9743      0.00000
    335       7.0021      0.00000
    336       7.0272      0.00000
    337       7.0578      0.00000
    338       7.0829      0.00000
    339       7.0907      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.0633      2.00000
      2     -21.6448      2.00000
      3     -21.6121      2.00000
      4     -21.5426      2.00000
      5     -21.4702      2.00000
      6     -21.4268      2.00000
      7     -21.4022      2.00000
      8     -21.3170      2.00000
      9     -21.3078      2.00000
     10     -21.2721      2.00000
     11     -21.2401      2.00000
     12     -21.2292      2.00000
     13     -21.2062      2.00000
     14     -21.2023      2.00000
     15     -21.1540      2.00000
     16     -21.1163      2.00000
     17     -20.9858      2.00000
     18     -20.8881      2.00000
     19     -20.8714      2.00000
     20     -20.7450      2.00000
     21     -20.6963      2.00000
     22     -20.6636      2.00000
     23     -20.5581      2.00000
     24     -20.5192      2.00000
     25     -20.5003      2.00000
     26     -20.4885      2.00000
     27     -20.4779      2.00000
     28     -20.4321      2.00000
     29     -20.3530      2.00000
     30     -20.3092      2.00000
     31     -20.2920      2.00000
     32     -20.2783      2.00000
     33     -20.2680      2.00000
     34     -20.1750      2.00000
     35     -20.1479      2.00000
     36     -20.0558      2.00000
     37     -20.0124      2.00000
     38     -19.9823      2.00000
     39     -19.9583      2.00000
     40     -19.9557      2.00000
     41     -19.9416      2.00000
     42     -19.8833      2.00000
     43     -19.8657      2.00000
     44     -19.8379      2.00000
     45     -19.8223      2.00000
     46     -19.8078      2.00000
     47     -19.8010      2.00000
     48     -19.7843      2.00000
     49     -19.7678      2.00000
     50     -19.7565      2.00000
     51     -19.7522      2.00000
     52     -19.7506      2.00000
     53     -19.7428      2.00000
     54     -19.7231      2.00000
     55     -19.7216      2.00000
     56     -19.7132      2.00000
     57     -19.7088      2.00000
     58     -19.7025      2.00000
     59     -19.6996      2.00000
     60     -19.6926      2.00000
     61     -19.6883      2.00000
     62     -19.6838      2.00000
     63     -19.6523      2.00000
     64     -19.6306      2.00000
     65     -19.6180      2.00000
     66     -19.5679      2.00000
     67     -19.5450      2.00000
     68     -19.4876      2.00000
     69     -19.3950      2.00000
     70     -19.1466      2.00000
     71     -11.3409      2.00000
     72     -11.2775      2.00000
     73     -11.0338      2.00000
     74     -10.9127      2.00000
     75     -10.6979      2.00000
     76     -10.5770      2.00000
     77     -10.4827      2.00000
     78     -10.4677      2.00000
     79     -10.4576      2.00000
     80     -10.4379      2.00000
     81     -10.4134      2.00000
     82     -10.3301      2.00000
     83     -10.3109      2.00000
     84     -10.2307      2.00000
     85     -10.0038      2.00000
     86      -9.9810      2.00000
     87      -9.6875      2.00000
     88      -9.6002      2.00000
     89      -9.2214      2.00000
     90      -9.1531      2.00000
     91      -9.1360      2.00000
     92      -9.1053      2.00000
     93      -9.0726      2.00000
     94      -9.0382      2.00000
     95      -9.0178      2.00000
     96      -8.9794      2.00000
     97      -8.8596      2.00000
     98      -8.7569      2.00000
     99      -8.7003      2.00000
    100      -8.5664      2.00000
    101      -8.5305      2.00000
    102      -8.5027      2.00000
    103      -8.4876      2.00000
    104      -8.4289      2.00000
    105      -8.3401      2.00000
    106      -8.2694      2.00000
    107      -8.2165      2.00000
    108      -8.1555      2.00000
    109      -8.1112      2.00000
    110      -8.0303      2.00000
    111      -8.0015      2.00000
    112      -7.9831      2.00000
    113      -7.8990      2.00000
    114      -7.8858      2.00000
    115      -7.8632      2.00000
    116      -7.8410      2.00000
    117      -7.8046      2.00000
    118      -7.7795      2.00000
    119      -7.7334      2.00000
    120      -7.7060      2.00000
    121      -7.6647      2.00000
    122      -7.6450      2.00000
    123      -7.6236      2.00000
    124      -7.5791      2.00000
    125      -7.5459      2.00000
    126      -7.5368      2.00000
    127      -7.5089      2.00000
    128      -7.5024      2.00000
    129      -7.4893      2.00000
    130      -7.4603      2.00000
    131      -7.4451      2.00000
    132      -7.4291      2.00000
    133      -7.3853      2.00000
    134      -7.3613      2.00000
    135      -7.3470      2.00000
    136      -7.2099      2.00000
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    138      -7.0518      2.00000
    139      -6.8622      2.00000
    140      -6.8018      2.00000
    141      -6.6152      2.00000
    142      -6.2075      2.00000
    143      -5.8820      2.00000
    144      -5.7161      2.00000
    145      -5.6040      2.00000
    146      -5.5882      2.00000
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    148      -5.5726      2.00000
    149      -5.5054      2.00000
    150      -5.4760      2.00000
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    152      -5.4138      2.00000
    153      -5.3899      2.00000
    154      -5.3676      2.00000
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    156      -5.3283      2.00000
    157      -5.2806      2.00000
    158      -5.2411      2.00000
    159      -5.2066      2.00000
    160      -5.1791      2.00000
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    162      -5.1038      2.00000
    163      -5.0873      2.00000
    164      -5.0778      2.00000
    165      -5.0715      2.00000
    166      -5.0614      2.00000
    167      -5.0183      2.00000
    168      -4.9913      2.00000
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    171      -4.9329      2.00000
    172      -4.9203      2.00000
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    176      -4.8364      2.00000
    177      -4.7996      2.00000
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    180      -4.7439      2.00000
    181      -4.7228      2.00000
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    184      -4.6474      2.00000
    185      -4.6276      2.00000
    186      -4.5897      2.00000
    187      -4.5724      2.00000
    188      -4.5395      2.00000
    189      -4.5028      2.00000
    190      -4.4897      2.00000
    191      -4.4818      2.00000
    192      -4.4440      2.00000
    193      -4.4404      2.00000
    194      -4.4212      2.00000
    195      -4.3911      2.00000
    196      -4.3889      2.00000
    197      -4.3490      2.00000
    198      -4.3036      2.00000
    199      -4.2734      2.00000
    200      -4.2166      2.00000
    201      -4.1746      2.00000
    202      -4.1688      2.00000
    203      -4.1474      2.00000
    204      -4.1247      2.00000
    205      -4.1146      2.00000
    206      -4.0938      2.00000
    207      -4.0613      2.00000
    208      -4.0505      2.00000
    209      -4.0419      2.00000
    210      -4.0198      2.00000
    211      -3.9928      2.00000
    212      -3.9642      2.00000
    213      -3.9453      2.00000
    214      -3.9043      2.00000
    215      -3.8870      2.00000
    216      -3.8849      2.00000
    217      -3.8696      2.00000
    218      -3.8432      2.00000
    219      -3.8152      2.00000
    220      -3.7958      2.00000
    221      -3.7656      2.00000
    222      -3.7548      2.00000
    223      -3.7329      2.00000
    224      -3.7167      2.00000
    225      -3.6996      2.00000
    226      -3.6792      2.00000
    227      -3.6191      2.00000
    228      -3.6022      2.00000
    229      -3.5860      2.00000
    230      -3.5492      2.00000
    231      -3.5361      2.00000
    232      -3.5233      2.00000
    233      -3.5015      2.00000
    234      -3.4746      2.00000
    235      -3.4338      2.00000
    236      -3.4022      2.00000
    237      -3.3946      2.00000
    238      -3.3871      2.00000
    239      -3.3704      2.00000
    240      -3.2997      2.00000
    241      -3.2870      2.00000
    242      -3.2788      2.00000
    243      -3.2749      2.00000
    244      -3.2314      2.00000
    245      -3.2145      2.00000
    246      -3.2105      2.00000
    247      -3.1834      2.00000
    248      -3.1657      2.00000
    249      -3.1338      2.00000
    250      -3.1303      2.00000
    251      -3.1107      2.00000
    252      -3.1002      2.00000
    253      -3.0781      2.00000
    254      -3.0622      2.00000
    255      -3.0319      2.00000
    256      -3.0175      2.00000
    257      -3.0111      2.00000
    258      -2.9753      2.00000
    259      -2.9612      2.00000
    260      -2.9461      2.00000
    261      -2.9233      2.00000
    262      -2.9149      2.00000
    263      -2.8591      2.00000
    264      -2.8378      2.00000
    265      -2.8192      2.00000
    266      -2.7916      2.00000
    267      -2.7396      2.00000
    268      -2.7228      2.00001
    269      -2.7119      2.00001
    270      -2.6979      2.00001
    271      -2.6523      2.00006
    272      -2.6438      2.00007
    273      -2.5972      2.00027
    274      -2.5831      2.00040
    275      -2.5501      2.00092
    276      -2.5189      2.00193
    277      -2.5024      2.00278
    278      -2.4005      2.01879
    279      -2.1940      2.02831
    280      -2.1707      1.98009
    281       3.2363     -0.00000
    282       3.3796      0.00000
    283       3.5332      0.00000
    284       3.5673      0.00000
    285       4.0972      0.00000
    286       4.2155      0.00000
    287       4.4447      0.00000
    288       4.6110      0.00000
    289       4.6292      0.00000
    290       4.6536      0.00000
    291       4.8668      0.00000
    292       4.9630      0.00000
    293       5.0864      0.00000
    294       5.1490      0.00000
    295       5.3224      0.00000
    296       5.3769      0.00000
    297       5.5058      0.00000
    298       5.5842      0.00000
    299       5.6080      0.00000
    300       5.6665      0.00000
    301       5.7355      0.00000
    302       5.7863      0.00000
    303       5.7989      0.00000
    304       5.8352      0.00000
    305       5.8666      0.00000
    306       5.9411      0.00000
    307       6.0485      0.00000
    308       6.1047      0.00000
    309       6.1781      0.00000
    310       6.2110      0.00000
    311       6.2606      0.00000
    312       6.2816      0.00000
    313       6.3399      0.00000
    314       6.4143      0.00000
    315       6.4232      0.00000
    316       6.4377      0.00000
    317       6.4695      0.00000
    318       6.5344      0.00000
    319       6.5396      0.00000
    320       6.5680      0.00000
    321       6.6131      0.00000
    322       6.6651      0.00000
    323       6.6705      0.00000
    324       6.6908      0.00000
    325       6.7066      0.00000
    326       6.7951      0.00000
    327       6.8370      0.00000
    328       6.8649      0.00000
    329       6.8860      0.00000
    330       6.9157      0.00000
    331       6.9318      0.00000
    332       6.9722      0.00000
    333       6.9853      0.00000
    334       6.9994      0.00000
    335       7.0395      0.00000
    336       7.0911      0.00000
    337       7.1147      0.00000
    338       7.1238      0.00000
    339       7.1414      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.0477      2.00000
      2     -21.5647      2.00000
      3     -21.5344      2.00000
      4     -21.5116      2.00000
      5     -21.4971      2.00000
      6     -21.4802      2.00000
      7     -21.4410      2.00000
      8     -21.4279      2.00000
      9     -21.3974      2.00000
     10     -21.3492      2.00000
     11     -21.2941      2.00000
     12     -21.2458      2.00000
     13     -21.1865      2.00000
     14     -21.1445      2.00000
     15     -21.0698      2.00000
     16     -21.0485      2.00000
     17     -20.9263      2.00000
     18     -20.9124      2.00000
     19     -20.8606      2.00000
     20     -20.7828      2.00000
     21     -20.7532      2.00000
     22     -20.6972      2.00000
     23     -20.6438      2.00000
     24     -20.5421      2.00000
     25     -20.5263      2.00000
     26     -20.4933      2.00000
     27     -20.3701      2.00000
     28     -20.3394      2.00000
     29     -20.3302      2.00000
     30     -20.2926      2.00000
     31     -20.2244      2.00000
     32     -20.1931      2.00000
     33     -20.1498      2.00000
     34     -20.1103      2.00000
     35     -20.0998      2.00000
     36     -20.0869      2.00000
     37     -20.0732      2.00000
     38     -20.0486      2.00000
     39     -20.0276      2.00000
     40     -19.9660      2.00000
     41     -19.9407      2.00000
     42     -19.8945      2.00000
     43     -19.8828      2.00000
     44     -19.8537      2.00000
     45     -19.8157      2.00000
     46     -19.8076      2.00000
     47     -19.7843      2.00000
     48     -19.7826      2.00000
     49     -19.7781      2.00000
     50     -19.7727      2.00000
     51     -19.7613      2.00000
     52     -19.7417      2.00000
     53     -19.7406      2.00000
     54     -19.7310      2.00000
     55     -19.7303      2.00000
     56     -19.7218      2.00000
     57     -19.7162      2.00000
     58     -19.7134      2.00000
     59     -19.7025      2.00000
     60     -19.6979      2.00000
     61     -19.6963      2.00000
     62     -19.6810      2.00000
     63     -19.6709      2.00000
     64     -19.6596      2.00000
     65     -19.6229      2.00000
     66     -19.5637      2.00000
     67     -19.5430      2.00000
     68     -19.4864      2.00000
     69     -19.3954      2.00000
     70     -19.1444      2.00000
     71     -11.1371      2.00000
     72     -11.0430      2.00000
     73     -10.9880      2.00000
     74     -10.9402      2.00000
     75     -10.9241      2.00000
     76     -10.7202      2.00000
     77     -10.6818      2.00000
     78     -10.6149      2.00000
     79     -10.5656      2.00000
     80     -10.5302      2.00000
     81     -10.3509      2.00000
     82     -10.2852      2.00000
     83     -10.2046      2.00000
     84     -10.1546      2.00000
     85      -9.8696      2.00000
     86      -9.8063      2.00000
     87      -9.7010      2.00000
     88      -9.5800      2.00000
     89      -9.3535      2.00000
     90      -9.3171      2.00000
     91      -9.2958      2.00000
     92      -9.1084      2.00000
     93      -8.9692      2.00000
     94      -8.9513      2.00000
     95      -8.9205      2.00000
     96      -8.8858      2.00000
     97      -8.7850      2.00000
     98      -8.7004      2.00000
     99      -8.6472      2.00000
    100      -8.6391      2.00000
    101      -8.5481      2.00000
    102      -8.5340      2.00000
    103      -8.5067      2.00000
    104      -8.4398      2.00000
    105      -8.3999      2.00000
    106      -8.3755      2.00000
    107      -8.2856      2.00000
    108      -8.1731      2.00000
    109      -8.1259      2.00000
    110      -8.0048      2.00000
    111      -7.9875      2.00000
    112      -7.9825      2.00000
    113      -7.9011      2.00000
    114      -7.8581      2.00000
    115      -7.8257      2.00000
    116      -7.8061      2.00000
    117      -7.7495      2.00000
    118      -7.7165      2.00000
    119      -7.7052      2.00000
    120      -7.6843      2.00000
    121      -7.6744      2.00000
    122      -7.6386      2.00000
    123      -7.6145      2.00000
    124      -7.5970      2.00000
    125      -7.5852      2.00000
    126      -7.5614      2.00000
    127      -7.5459      2.00000
    128      -7.5135      2.00000
    129      -7.4962      2.00000
    130      -7.4598      2.00000
    131      -7.4459      2.00000
    132      -7.4067      2.00000
    133      -7.3904      2.00000
    134      -7.3820      2.00000
    135      -7.3595      2.00000
    136      -7.2240      2.00000
    137      -7.1793      2.00000
    138      -7.1024      2.00000
    139      -6.8630      2.00000
    140      -6.7387      2.00000
    141      -6.6119      2.00000
    142      -6.2663      2.00000
    143      -5.8503      2.00000
    144      -5.7035      2.00000
    145      -5.6415      2.00000
    146      -5.6325      2.00000
    147      -5.5946      2.00000
    148      -5.5302      2.00000
    149      -5.5005      2.00000
    150      -5.4455      2.00000
    151      -5.4039      2.00000
    152      -5.3837      2.00000
    153      -5.3653      2.00000
    154      -5.3408      2.00000
    155      -5.3343      2.00000
    156      -5.3112      2.00000
    157      -5.2929      2.00000
    158      -5.2140      2.00000
    159      -5.1975      2.00000
    160      -5.1857      2.00000
    161      -5.1638      2.00000
    162      -5.1508      2.00000
    163      -5.1303      2.00000
    164      -5.0895      2.00000
    165      -5.0797      2.00000
    166      -5.0574      2.00000
    167      -5.0385      2.00000
    168      -5.0195      2.00000
    169      -4.9706      2.00000
    170      -4.9536      2.00000
    171      -4.9437      2.00000
    172      -4.9290      2.00000
    173      -4.8878      2.00000
    174      -4.8672      2.00000
    175      -4.8291      2.00000
    176      -4.8219      2.00000
    177      -4.7878      2.00000
    178      -4.7714      2.00000
    179      -4.7457      2.00000
    180      -4.7303      2.00000
    181      -4.7044      2.00000
    182      -4.7009      2.00000
    183      -4.6686      2.00000
    184      -4.6577      2.00000
    185      -4.6443      2.00000
    186      -4.6114      2.00000
    187      -4.5943      2.00000
    188      -4.5780      2.00000
    189      -4.5557      2.00000
    190      -4.4929      2.00000
    191      -4.4809      2.00000
    192      -4.4674      2.00000
    193      -4.4412      2.00000
    194      -4.4053      2.00000
    195      -4.3366      2.00000
    196      -4.3313      2.00000
    197      -4.2751      2.00000
    198      -4.2355      2.00000
    199      -4.2237      2.00000
    200      -4.2106      2.00000
    201      -4.1714      2.00000
    202      -4.1397      2.00000
    203      -4.1286      2.00000
    204      -4.0987      2.00000
    205      -4.0875      2.00000
    206      -4.0749      2.00000
    207      -4.0529      2.00000
    208      -4.0416      2.00000
    209      -4.0121      2.00000
    210      -3.9907      2.00000
    211      -3.9762      2.00000
    212      -3.9569      2.00000
    213      -3.9366      2.00000
    214      -3.9174      2.00000
    215      -3.9026      2.00000
    216      -3.8736      2.00000
    217      -3.8577      2.00000
    218      -3.8438      2.00000
    219      -3.8311      2.00000
    220      -3.8118      2.00000
    221      -3.8059      2.00000
    222      -3.7870      2.00000
    223      -3.7760      2.00000
    224      -3.7493      2.00000
    225      -3.7212      2.00000
    226      -3.7052      2.00000
    227      -3.6823      2.00000
    228      -3.6440      2.00000
    229      -3.6362      2.00000
    230      -3.6036      2.00000
    231      -3.5650      2.00000
    232      -3.5408      2.00000
    233      -3.5181      2.00000
    234      -3.4882      2.00000
    235      -3.4550      2.00000
    236      -3.4300      2.00000
    237      -3.3929      2.00000
    238      -3.3659      2.00000
    239      -3.3534      2.00000
    240      -3.3478      2.00000
    241      -3.2936      2.00000
    242      -3.2884      2.00000
    243      -3.2549      2.00000
    244      -3.2462      2.00000
    245      -3.2253      2.00000
    246      -3.1985      2.00000
    247      -3.1729      2.00000
    248      -3.1281      2.00000
    249      -3.1198      2.00000
    250      -3.0945      2.00000
    251      -3.0702      2.00000
    252      -3.0520      2.00000
    253      -3.0473      2.00000
    254      -3.0189      2.00000
    255      -3.0059      2.00000
    256      -3.0028      2.00000
    257      -2.9926      2.00000
    258      -2.9824      2.00000
    259      -2.9494      2.00000
    260      -2.9264      2.00000
    261      -2.9090      2.00000
    262      -2.8958      2.00000
    263      -2.8442      2.00000
    264      -2.8181      2.00000
    265      -2.8089      2.00000
    266      -2.7783      2.00000
    267      -2.7581      2.00000
    268      -2.7290      2.00000
    269      -2.7120      2.00001
    270      -2.6661      2.00004
    271      -2.6501      2.00006
    272      -2.6408      2.00008
    273      -2.6373      2.00009
    274      -2.6223      2.00013
    275      -2.5868      2.00036
    276      -2.5840      2.00039
    277      -2.5555      2.00080
    278      -2.4234      2.01296
    279      -2.1956      2.03080
    280      -2.1666      1.96913
    281       3.4380      0.00000
    282       3.6695      0.00000
    283       3.8714      0.00000
    284       3.9263      0.00000
    285       3.9633      0.00000
    286       3.9898      0.00000
    287       4.0848      0.00000
    288       4.3304      0.00000
    289       4.5435      0.00000
    290       4.6148      0.00000
    291       4.7128      0.00000
    292       4.7533      0.00000
    293       4.9843      0.00000
    294       5.0251      0.00000
    295       5.2053      0.00000
    296       5.2744      0.00000
    297       5.3537      0.00000
    298       5.3792      0.00000
    299       5.4345      0.00000
    300       5.5473      0.00000
    301       5.6403      0.00000
    302       5.7532      0.00000
    303       5.9064      0.00000
    304       6.0458      0.00000
    305       6.0985      0.00000
    306       6.1547      0.00000
    307       6.1750      0.00000
    308       6.2219      0.00000
    309       6.2917      0.00000
    310       6.3312      0.00000
    311       6.3461      0.00000
    312       6.4076      0.00000
    313       6.4372      0.00000
    314       6.4515      0.00000
    315       6.5024      0.00000
    316       6.5235      0.00000
    317       6.5765      0.00000
    318       6.6210      0.00000
    319       6.6415      0.00000
    320       6.6539      0.00000
    321       6.6688      0.00000
    322       6.7222      0.00000
    323       6.7591      0.00000
    324       6.7684      0.00000
    325       6.8320      0.00000
    326       6.8462      0.00000
    327       6.8693      0.00000
    328       6.8752      0.00000
    329       6.9112      0.00000
    330       6.9354      0.00000
    331       6.9671      0.00000
    332       6.9807      0.00000
    333       6.9966      0.00000
    334       7.0140      0.00000
    335       7.0290      0.00000
    336       7.0688      0.00000
    337       7.0985      0.00000
    338       7.1264      0.00000
    339       7.1579      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
 19.188  26.776  -0.002  -0.001  -0.001  -0.004  -0.003  -0.002
 26.776  37.369  -0.003  -0.002  -0.001  -0.006  -0.004  -0.003
 -0.002  -0.003   4.280  -0.000   0.000   7.982  -0.000   0.000
 -0.001  -0.002  -0.000   4.280  -0.000  -0.000   7.981  -0.000
 -0.001  -0.001   0.000  -0.000   4.280   0.000  -0.000   7.982
 -0.004  -0.006   7.982  -0.000   0.000  14.896  -0.001   0.000
 -0.003  -0.004  -0.000   7.981  -0.000  -0.001  14.895  -0.001
 -0.002  -0.003   0.000  -0.000   7.982   0.000  -0.001  14.895
 total augmentation occupancy for first ion, spin component:           1
 13.354  -7.077   0.196   0.001   0.073  -0.080  -0.003  -0.032
 -7.077   3.881  -0.115   0.002  -0.041   0.046   0.001   0.019
  0.196  -0.115   5.978   0.058  -0.118  -1.967  -0.015   0.046
  0.001   0.002   0.058   6.439   0.020  -0.015  -2.147  -0.009
  0.073  -0.041  -0.118   0.020   5.974   0.046  -0.009  -1.965
 -0.080   0.046  -1.967  -0.015   0.046   0.667   0.005  -0.018
 -0.003   0.001  -0.015  -2.147  -0.009   0.005   0.736   0.003
 -0.032   0.019   0.046  -0.009  -1.965  -0.018   0.003   0.666


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   483.59719   483.59719   483.59719
  Ewald   57504.74831 57478.20346-68925.39752    -8.44046   314.81489  -141.52333
  Hartree 67611.98005 67256.79538-56798.68399    21.63970   306.86013   -36.95188
  E(xc)   -2610.78950 -2609.05183 -2610.44764     0.75488    -0.15613    -0.33567
  Local  ************************117835.66462    10.59738  -624.78593   135.17078
  n-local  -804.19619  -795.96223  -779.29596    -9.00231    -0.54834    -3.81728
  augment   337.26196   331.46567   328.82831    -0.31454     0.31887     3.09462
  Kinetic 10558.82855 10466.47851 10422.37497    -6.62491     3.87963    46.27397
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -16.4415451    -26.2409208    -43.3600189      8.6097414      0.3831237      1.9112017
  in kB      -11.8418853    -18.8998037    -31.2296909      6.2010942      0.2759416      1.3765271
  external PRESSURE =     -20.6571267 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
 -----------------------------------------------------------------------------------------------
   0.447E+01 0.107E+02 0.735E+02   -.404E+01 -.983E+01 -.732E+02   -.447E+00 -.755E+00 -.142E+00   0.133E-01 0.228E-01 0.106E+00
   0.228E+01 0.766E+01 0.231E+03   -.244E+01 -.746E+01 -.231E+03   0.763E-01 -.270E+00 -.406E+00   0.550E-02 0.923E-02 0.858E-01
   0.411E+02 0.554E+02 -.456E+03   -.410E+02 -.565E+02 0.456E+03   -.255E+00 0.108E+01 0.613E-01   0.122E-02 0.433E-01 -.729E-01
   0.219E+01 -.922E+01 0.508E+03   -.254E+01 0.119E+02 -.509E+03   0.322E+00 -.268E+01 0.137E+01   0.192E-01 -.907E-02 0.664E-02
   0.156E+02 -.959E+00 -.774E+02   -.130E+02 0.195E+01 0.779E+02   -.246E+01 -.543E+00 -.803E+00   0.467E-01 0.553E-02 0.118E+00
   0.817E+01 0.272E+00 0.375E+03   -.798E+01 -.105E+00 -.375E+03   -.195E+00 -.152E+00 0.194E+00   0.182E-03 0.657E-03 0.628E-01
   -.102E+02 0.168E+01 -.219E+03   0.384E+01 0.358E+00 0.220E+03   0.620E+01 -.180E+01 -.759E+00   -.571E-01 -.917E-01 -.480E-02
   -.124E+00 0.399E+00 0.750E+02   0.111E-01 -.548E+00 -.747E+02   0.184E-01 -.358E-01 -.792E-01   -.672E-02 -.202E-01 0.116E+00
   -.366E+00 0.575E+01 0.228E+03   0.250E+00 -.539E+01 -.227E+03   0.888E-01 -.347E+00 -.345E+00   0.361E-02 -.422E-02 0.815E-01
   0.286E+02 -.571E+02 -.445E+03   -.297E+02 0.572E+02 0.445E+03   0.888E+00 -.150E+00 -.111E+01   0.110E-01 0.180E-01 -.127E-01
   0.298E+01 -.144E+02 0.509E+03   -.324E+01 0.170E+02 -.511E+03   0.232E+00 -.260E+01 0.152E+01   0.252E-01 -.194E-01 0.105E-01
   0.117E+02 0.227E+01 -.101E+03   -.110E+02 -.266E+01 0.101E+03   -.405E+00 0.252E+00 0.532E+00   0.168E-02 -.493E-02 0.797E-01
   0.664E+01 -.219E+01 0.374E+03   -.657E+01 0.218E+01 -.374E+03   -.834E-01 -.277E-01 0.271E+00   -.187E-02 -.150E-03 0.661E-01
   0.397E+01 0.147E+02 -.270E+03   -.295E+01 -.144E+02 0.271E+03   -.110E+01 -.606E+00 -.102E+01   0.134E-01 0.350E-01 0.530E-01
   -.368E+01 -.184E+01 0.810E+02   0.376E+01 0.140E+01 -.813E+02   -.416E-01 0.381E+00 0.151E+00   -.158E-01 0.227E-01 0.949E-01
   -.644E+01 0.630E+01 0.227E+03   0.645E+01 -.600E+01 -.227E+03   0.648E-01 -.333E+00 0.140E+00   -.476E-03 0.139E-01 0.814E-01
   -.437E+02 0.925E+02 -.488E+03   0.408E+02 -.881E+02 0.486E+03   0.292E+01 -.439E+01 0.208E+01   -.750E-02 0.165E-01 -.256E-02
   -.575E+01 -.442E+01 0.511E+03   0.535E+01 0.718E+01 -.512E+03   0.440E+00 -.276E+01 0.150E+01   0.262E-02 -.641E-02 -.150E-02
   0.144E+01 -.163E+02 -.661E+02   -.210E+01 0.174E+02 0.659E+02   0.488E+00 -.297E+00 0.101E+00   -.333E-01 -.301E-01 0.721E-01
   -.125E+01 0.695E+00 0.381E+03   0.130E+01 -.682E+00 -.380E+03   -.899E-02 0.269E-01 -.429E+00   -.105E-01 -.847E-02 0.585E-01
   -.673E+01 -.225E+02 -.227E+03   0.970E+01 0.222E+02 0.225E+03   -.319E+01 0.237E+00 0.137E+01   0.257E-01 -.902E-02 0.289E-01
   -.293E+01 -.825E+01 0.749E+02   0.275E+01 0.728E+01 -.744E+02   0.122E+00 0.896E+00 -.319E+00   -.138E-01 0.560E-02 0.873E-01
   0.459E-01 0.459E+01 0.232E+03   0.333E+00 -.435E+01 -.233E+03   -.328E+00 -.206E+00 0.146E+00   0.105E-01 0.451E-02 0.852E-01
   -.247E+02 -.714E+02 -.455E+03   0.215E+02 0.735E+02 0.461E+03   0.366E+01 -.196E+01 -.565E+01   -.142E-01 -.124E-01 -.226E-02
   -.650E+01 -.673E+01 0.512E+03   0.596E+01 0.952E+01 -.514E+03   0.571E+00 -.277E+01 0.151E+01   0.464E-02 -.147E-01 0.511E-03
   -.419E+01 0.274E+01 -.104E+03   0.316E+01 -.426E+01 0.102E+03   0.146E+01 0.842E+00 0.243E+01   -.219E-01 0.582E-02 0.802E-01
   -.264E+01 -.643E+01 0.385E+03   0.244E+01 0.607E+01 -.385E+03   0.214E+00 0.382E+00 -.174E+00   -.153E-01 -.948E-02 0.661E-01
   -.243E+02 0.213E+02 -.282E+03   0.214E+02 -.211E+02 0.281E+03   0.283E+01 -.224E+00 0.945E+00   0.744E-02 -.102E-02 0.258E-01
   -.294E+02 0.240E+02 -.547E+03   0.329E+02 -.237E+02 0.545E+03   -.362E+01 -.293E+00 0.265E+01   -.819E-03 -.110E-01 -.231E-01
   -.111E+02 0.625E+02 -.572E+03   0.780E+01 -.618E+02 0.569E+03   0.324E+01 -.975E+00 0.317E+01   -.167E-01 0.461E-02 -.459E-01
   0.345E+02 -.224E+02 -.551E+03   -.279E+02 0.213E+02 0.555E+03   -.661E+01 0.121E+01 -.362E+01   0.280E-01 -.815E-02 0.761E-02
   0.761E+02 -.479E+02 0.903E+03   -.960E+02 0.410E+02 -.928E+03   0.199E+02 0.689E+01 0.255E+02   -.636E-02 0.454E-01 -.878E-01
   0.516E+02 -.264E+02 -.115E+03   -.620E+02 0.385E+02 0.128E+03   0.102E+02 -.122E+02 -.131E+02   0.300E-01 0.104E+00 0.201E+00
   0.108E+03 0.529E+01 0.457E+03   -.132E+03 -.707E+01 -.457E+03   0.240E+02 0.174E+01 -.526E+00   0.131E-01 0.753E-01 0.166E+00
   0.817E+02 0.986E+02 -.344E+03   -.900E+02 -.109E+03 0.326E+03   0.831E+01 0.101E+02 0.187E+02   -.258E-01 0.213E-01 0.119E+00
   -.382E+02 0.794E+02 0.863E+03   0.316E+02 -.109E+03 -.848E+03   0.654E+01 0.291E+02 -.146E+02   0.511E-01 0.306E-01 -.967E-01
   -.629E+02 -.288E+02 0.689E+02   0.812E+02 0.384E+02 -.779E+02   -.185E+02 -.975E+01 0.859E+01   0.607E-01 -.268E-01 0.234E+00
   -.857E+02 0.666E+01 0.447E+03   0.107E+03 -.918E+01 -.447E+03   -.211E+02 0.249E+01 -.333E+00   -.112E-01 -.726E-01 0.161E+00
   0.167E+02 -.235E+02 -.627E+03   -.696E+01 0.103E+02 0.644E+03   -.980E+01 0.135E+02 -.176E+02   -.289E-01 -.131E+00 0.578E-02
   0.168E+02 0.974E+02 0.708E+03   -.205E+02 -.120E+03 -.712E+03   0.371E+01 0.230E+02 0.413E+01   0.285E-01 -.247E-02 0.691E-01
   0.621E+02 -.596E+01 -.944E+02   -.766E+02 0.262E+01 0.784E+02   0.142E+02 0.278E+01 0.171E+02   -.253E-01 -.595E-01 0.120E+00
   0.167E+02 -.937E+02 0.641E+03   -.184E+02 0.115E+03 -.636E+03   0.172E+01 -.212E+02 -.468E+01   -.102E-01 -.139E-01 0.897E-01
   0.468E+02 -.794E+02 -.324E+03   -.522E+02 0.955E+02 0.339E+03   0.532E+01 -.160E+02 -.160E+02   -.293E-01 -.105E+00 -.144E-01
   -.216E+02 0.971E+02 0.159E+03   0.283E+02 -.119E+03 -.150E+03   -.678E+01 0.217E+02 -.927E+01   0.881E-01 0.309E-01 0.197E+00
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 -----------------------------------------------------------------------------------------------
   -.952E+02 -.792E+02 0.465E+02   0.124E-11 0.298E-12 0.148E-11   0.951E+02 0.792E+02 -.522E+02   0.145E+00 -.157E-02 0.568E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.20464      1.27146      9.04671        -0.002694      0.113008      0.231632
      3.59852      1.21201      7.19910        -0.072693     -0.053873      0.081078
      2.96658      0.87262     14.27577        -0.099258      0.040470     -0.025304
      0.93550      3.87752      3.50982        -0.005475     -0.037614      0.098137
      0.86725      3.72603     10.84013         0.157588      0.453110     -0.191731
      3.38170      3.61775      5.35951        -0.004070      0.015219      0.056289
      3.34465      3.40953     12.59285        -0.201191      0.147115      0.113112
      1.21249      6.15458      8.95201        -0.101837     -0.205762      0.350814
      3.65594      6.08705      7.18763        -0.023343      0.005035      0.189702
      3.11894      5.81597     14.43261        -0.252637     -0.084193     -0.854012
      1.06302      8.73520      3.43736        -0.002841     -0.000341      0.089967
      0.81718      8.54004     10.86348         0.262251     -0.146440      0.010542
      3.46113      8.49872      5.35635        -0.011909     -0.037915      0.055401
      3.32983      8.19958     12.62300        -0.068632     -0.273683      0.173043
      6.04509      1.69179      9.06343         0.026945     -0.029704     -0.072269
      8.42924      0.96791      7.22369         0.080697     -0.017892      0.044002
      7.90619      1.19347     14.45943         0.042512      0.059642     -0.122998
      5.77098      3.59982      3.48316         0.045104     -0.013881      0.120942
      5.80366      4.14238     10.80307        -0.211184      0.813762     -0.069811
      8.20936      3.39079      5.37960         0.030093      0.031329      0.057976
      8.13042      3.44459     12.56214        -0.191505     -0.003053     -0.052357
      6.11699      6.61877      9.02632        -0.066248     -0.066245      0.240431
      8.49158      5.89577      7.15046         0.061188      0.034061      0.160801
      7.89093      6.39175     15.29704         0.456583      0.103581     -0.228406
      5.84218      8.47711      3.46119         0.038104      0.002154      0.127319
      5.70641      9.01642     10.85556         0.415141     -0.669001      0.704045
      8.30775      8.28976      5.30811         0.001030      0.006285      0.037768
      8.15349      8.33221     12.77881        -0.052162      0.006975     -0.026004
      9.39573      3.78238     15.24805        -0.131609     -0.035427     -0.093965
      5.28094      2.18621     15.28850        -0.111712     -0.264838     -0.393262
      5.77490      4.92600     16.83146        -0.038034      0.033429      0.376789
      0.65333      0.17188      2.42458         0.006155     -0.002176      0.001091
      0.74994      0.30361     10.27605        -0.116082      0.016989     -0.131908
      2.89341      2.36961      6.29161         0.006230      0.038742     -0.038777
      2.95967      1.84577     12.95479         0.004052     -0.195647      0.060498
      1.46045      2.64167      2.52413         0.009147      0.036937     -0.035433
      1.47769      2.71859      9.72552        -0.032028     -0.192843     -0.165937
      4.03057      4.79419      6.27937         0.013434     -0.103690     -0.079267
      3.47424      4.29968     13.96957        -0.108049      0.115575     -0.144113
      4.48867      3.03385      4.31613         0.052595     -0.009121     -0.056093
      4.32554      3.67707     11.26406        -0.370020     -0.626514      1.273761
      2.12600      4.26732      4.55778        -0.068614      0.015904     -0.053721
      1.89735      3.96807     12.04693        -0.103737      0.007839     -0.144687
      2.56083      0.70821      8.35057         0.055667     -0.006534     -0.094383
      1.47403      0.70735     14.92607         0.077504      0.040448      0.041489
      0.09234      1.43359      7.87808        -0.065929      0.010735     -0.105590
      8.73209      2.25090     15.42045         0.025011      0.072541      0.042646
      0.45069      5.09392      2.57366         0.010395      0.007404     -0.002525
      0.64666      5.15975     10.10701        -0.256048      0.172363     -0.478877
      2.96019      7.25541      6.28748        -0.010659      0.081187     -0.083574
      3.67577      6.71895     13.17530        -0.200266     -0.089736      0.099458
      1.57142      7.45479      2.50207         0.005831     -0.002886     -0.031509
      1.35941      7.60751      9.65855        -0.030757      0.095797     -0.049915
      4.06550      9.69238      6.28906         0.015341     -0.062282     -0.053788
      3.63983      9.19842     13.86158         0.027943      0.176789      0.084649
      4.59993      7.91068      4.35144         0.044017      0.016618     -0.041917
      4.24174      8.50351     11.33393         0.453244      0.219434     -0.545338
      2.23129      9.13437      4.50555        -0.054466      0.016372     -0.049921
      1.78070      8.43136     12.17188        -0.012925      0.040062      0.010425
      2.65578      5.64968      8.40041         0.083185      0.030675     -0.147750
      0.23574      6.28246      7.66394        -0.045037      0.056697     -0.146481
      8.99385      5.27025     15.89112         0.019044     -0.240498      0.080462
      5.39286      9.64919      2.45196         0.020818     -0.007501     -0.017287
      5.56414      0.80571     10.34677         0.093062     -0.045339      0.179722
      7.92117      1.92295      6.01240        -0.024736      0.054709     -0.028594
      7.62850      1.95430     13.02533        -0.042199     -0.066138      0.098659
      6.29447      2.33133      2.54012        -0.012636      0.017037     -0.031013
      6.37552      3.18754      9.61375         0.078841     -0.089573      0.104074
      8.52188      4.35878      6.64657        -0.014758     -0.115581     -0.117434
      8.94610      4.18269     13.72925         0.076742      0.044967      0.147853
      9.45771      3.23266      4.35854         0.085557     -0.012235     -0.066846
      9.17844      3.20512     11.41567         1.225611     -0.320518     -1.910358
      6.93539      3.97313      4.56129        -0.075403      0.011706     -0.057208
      6.84076      4.25761     12.05538         0.022237     -0.021207     -0.021836
      7.34988      0.97375      8.43341        -0.064351      0.016990      0.000855
      6.48307      1.01124     15.27548         0.210497      0.051976      0.155676
      4.90850      1.83569      7.92020         0.036339     -0.000351      0.007442
      3.85363      1.45588     15.52799        -0.341556     -0.101644      0.094351
      5.35614      4.78866      2.48025         0.002999      0.018827     -0.044387
      5.68422      5.66589     10.26642        -0.170860      0.089526     -0.401436
      8.00619      6.80270      5.89388        -0.028974      0.069542     -0.066683
      8.07324      6.98729     13.74992        -0.158314      0.115958     -0.135172
      6.33458      7.19421      2.52223         0.007984      0.013173     -0.033537
      6.27448      8.11851      9.63065        -0.007742      0.091259     -0.127684
      8.62408      9.22829      6.60010         0.004982     -0.057023     -0.066101
      8.62571      9.53616     13.90805        -0.220359      0.071568      0.152567
      9.55504      8.15649      4.28762         0.090943     -0.007314     -0.053305
      9.08290      8.09782     11.38952        -0.855693      0.234125      1.891078
      7.03777      8.88650      4.49301        -0.090814      0.038941     -0.077015
      6.71737      8.84559     12.16674         0.002953     -0.043390      0.001880
      7.51958      6.08489      8.43223        -0.001972     -0.014056     -0.086406
      6.44636      5.69270     15.51680        -0.253277     -0.169636      0.125530
      5.02470      6.66391      7.83341        -0.030334      0.014279     -0.120044
      3.94412      5.97349     15.82520        -0.078186      0.140764      0.209988
      5.35334      3.41560     16.31359         0.078806      0.308477      0.369589
      5.28222      2.65825     13.70693        -0.039149      0.287144     -0.105993
      8.08804      7.60031     16.37208         0.226440      0.280640      0.358878
      1.17816      3.56702     15.75937        -0.037460      0.090381      0.034552
      1.57269      6.31878     14.64219         0.155483     -0.055469      0.074753
      6.95980      4.54132     17.94353         0.303992     -0.192990     -0.076956
      4.77473      5.74995     17.92232         0.351000     -0.160006      1.249266
      0.96103      1.11568      2.52083        -0.004867     -0.035315     -0.004850
      1.90207      2.92574      1.70741         0.000881     -0.021413      0.024646
      0.89076      5.98822      2.57460        -0.001394     -0.013690      0.004409
      2.00258      7.70348      1.66802        -0.007033     -0.015121      0.042033
      5.72800      0.84158      2.53904        -0.000029     -0.025095     -0.018407
      6.67070      2.59686      1.68494         0.000370     -0.015207      0.024852
      5.73064      5.71084      2.54542         0.009021      0.000910      0.003414
      6.72419      7.44694      1.66909         0.005374     -0.020198      0.034676
      5.97585      2.23462     13.15561         0.016908     -0.039373      0.049034
      0.79050      0.15324     14.49750         0.053215      0.027405     -0.004287
      7.49505      8.36062     16.28604        -0.090242      0.175951      0.033259
      1.43950      2.62146     15.78998        -0.024660      0.032461     -0.028054
      1.09168      5.99457     15.42845        -0.023861      0.055330     -0.065686
      7.74046      5.11179     17.99197         0.171269      0.075331     -0.051247
      5.08346      5.72168     18.87568        -0.133992     -0.162586     -1.404608
      3.63456      6.43703     16.63723         0.100148     -0.263902     -0.453246
 -----------------------------------------------------------------------------------
    total drift:                                0.023372      0.019789     -0.065238


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -846.2474245086 eV

  energy  without entropy=     -846.2781873835  energy(sigma->0) =     -846.25767880
 


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




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



volume of typ            1:     8.0 %

volume of typ            2:     5.1 %

volume of typ            3:     0.1 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.618   0.980   0.516   2.115
    2        0.619   0.978   0.513   2.109
    3        0.630   0.982   0.499   2.111
    4        0.627   0.982   0.503   2.112
    5        0.622   0.992   0.525   2.139
    6        0.619   0.975   0.509   2.102
    7        0.605   0.922   0.467   1.995
    8        0.620   0.983   0.518   2.120
    9        0.619   0.978   0.513   2.110
   10        0.629   0.983   0.497   2.109
   11        0.626   0.982   0.505   2.113
   12        0.620   0.983   0.518   2.122
   13        0.618   0.974   0.508   2.101
   14        0.627   0.999   0.528   2.155
   15        0.619   0.983   0.518   2.121
   16        0.618   0.983   0.521   2.123
   17        0.618   0.943   0.467   2.028
   18        0.628   0.982   0.501   2.111
   19        0.623   0.987   0.519   2.129
   20        0.617   0.981   0.519   2.117
   21        0.637   1.036   0.561   2.235
   22        0.619   0.988   0.526   2.133
   23        0.620   0.988   0.524   2.132
   24        0.621   0.948   0.473   2.043
   25        0.629   0.982   0.500   2.111
   26        0.615   0.965   0.501   2.081
   27        0.617   0.980   0.518   2.115
   28        0.598   0.884   0.425   1.907
   29        0.622   0.951   0.469   2.042
   30        0.624   0.974   0.497   2.094
   31        0.605   0.906   0.441   1.953
   32        1.239   2.977   0.009   4.225
   33        1.232   2.999   0.005   4.236
   34        1.235   2.988   0.006   4.229
   35        1.235   2.974   0.006   4.214
   36        1.238   2.974   0.010   4.222
   37        1.234   3.000   0.006   4.239
   38        1.233   2.997   0.005   4.235
   39        1.237   2.993   0.006   4.235
   40        1.235   2.992   0.006   4.232
   41        1.234   2.974   0.005   4.214
   42        1.234   2.993   0.005   4.233
   43        1.236   2.998   0.006   4.239
   44        1.235   2.992   0.006   4.233
   45        1.238   2.967   0.010   4.214
   46        1.230   3.006   0.005   4.241
   47        1.236   2.958   0.006   4.200
   48        1.239   2.975   0.009   4.223
   49        1.232   2.999   0.005   4.236
   50        1.235   2.989   0.006   4.230
   51        1.238   2.984   0.006   4.227
   52        1.238   2.974   0.010   4.222
   53        1.233   3.003   0.005   4.241
   54        1.233   2.994   0.005   4.232
   55        1.241   2.987   0.007   4.234
   56        1.235   2.993   0.006   4.233
   57        1.232   3.006   0.005   4.244
   58        1.234   2.994   0.005   4.233
   59        1.233   2.995   0.005   4.234
   60        1.236   2.990   0.006   4.231
   61        1.233   3.002   0.005   4.241
   62        1.240   2.950   0.006   4.196
   63        1.240   2.974   0.009   4.223
   64        1.235   2.992   0.006   4.233
   65        1.234   2.999   0.006   4.238
   66        1.242   2.988   0.007   4.238
   67        1.238   2.974   0.010   4.223
   68        1.236   2.988   0.006   4.230
   69        1.233   3.003   0.005   4.241
   70        1.242   2.998   0.007   4.246
   71        1.230   3.008   0.005   4.243
   72        1.233   3.022   0.006   4.260
   73        1.233   2.998   0.005   4.236
   74        1.237   2.996   0.006   4.240
   75        1.232   3.005   0.005   4.242
   76        1.240   2.948   0.006   4.195
   77        1.231   3.006   0.005   4.242
   78        1.241   2.976   0.007   4.224
   79        1.239   2.975   0.009   4.223
   80        1.234   3.001   0.006   4.241
   81        1.235   2.996   0.006   4.237
   82        1.228   2.962   0.004   4.195
   83        1.238   2.974   0.010   4.222
   84        1.233   2.998   0.006   4.238
   85        1.232   3.001   0.005   4.238
   86        1.234   2.943   0.005   4.181
   87        1.229   3.012   0.004   4.246
   88        1.238   2.955   0.006   4.199
   89        1.233   2.997   0.005   4.235
   90        1.229   2.978   0.004   4.211
   91        1.232   3.008   0.005   4.245
   92        1.239   2.973   0.006   4.219
   93        1.231   3.008   0.005   4.243
   94        1.239   2.986   0.009   4.234
   95        1.226   2.998   0.004   4.229
   96        1.244   2.982   0.010   4.237
   97        1.243   2.962   0.011   4.217
   98        1.245   2.955   0.011   4.210
   99        1.244   2.957   0.010   4.211
  100        1.243   2.949   0.010   4.203
  101        1.247   2.923   0.010   4.179
  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   0.144
  107        0.153   0.006   0.000   0.159
  108        0.138   0.006   0.000   0.145
  109        0.153   0.006   0.000   0.159
  110        0.148   0.006   0.000   0.154
  111        0.147   0.006   0.000   0.154
  112        0.154   0.006   0.000   0.160
  113        0.147   0.006   0.000   0.153
  114        0.150   0.006   0.000   0.156
  115        0.154   0.006   0.000   0.161
  116        0.146   0.005   0.000   0.151
  117        0.144   0.006   0.000   0.150
--------------------------------------------------
tot         108.09  239.23   16.06  363.38
 

 total amount of memory used by VASP MPI-rank0   426139. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12073. 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):     1098.870
                            User time (sec):      855.878
                          System time (sec):      242.991
                         Elapsed time (sec):     1100.025
  
                   Maximum memory used (kb):      960948.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       373267
                          Major page faults:            0
                 Voluntary context switches:        32369