iterations/neb0_image04_iter4_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)

Status: running
 vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex                        
  
 MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
 com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
 6685
 
 This VASP executable licensed from Materials Design, Inc.
 
 executed on                        Lin64 date 2025.06.30  20:32:25
 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  0.126  0.129  0.386-  46 1.62  37 1.62  44 1.63  33 1.63
   2  0.372  0.123  0.307-  77 1.62  54 1.63  44 1.63  34 1.63
   3  0.303  0.088  0.609-  55 1.62  45 1.63  35 1.64  78 1.65
   4  0.099  0.396  0.150-  48 1.61  71 1.62  42 1.63  36 1.67
   5  0.092  0.381  0.462-  43 1.59  37 1.62  49 1.63  72 1.63
   6  0.350  0.370  0.229-  42 1.63  38 1.63  40 1.63  34 1.63
   7  0.344  0.347  0.537-  39 1.63  43 1.64  35 1.65  41 1.67
   8  0.127  0.630  0.382-  61 1.62  53 1.62  60 1.63  49 1.63
   9  0.378  0.623  0.307-  93 1.62  38 1.62  50 1.63  60 1.63
  10  0.325  0.592  0.616-  39 1.62  99 1.64  51 1.64  94 1.65
  11  0.112  0.895  0.147-  32 1.61  87 1.62  58 1.63  52 1.67
  12  0.087  0.875  0.463-  53 1.62  33 1.62  59 1.63  88 1.63
  13  0.358  0.871  0.228-  58 1.62  56 1.63  54 1.63  50 1.63
  14  0.344  0.839  0.539-  51 1.61  57 1.62  55 1.63  59 1.63
  15  0.623  0.172  0.387-  75 1.62  77 1.62  68 1.63  64 1.63
  16  0.868  0.098  0.308-  46 1.62  75 1.62  85 1.62  65 1.62
  17  0.814  0.121  0.617-  66 1.64  76 1.65  47 1.65  86 1.66
  18  0.595  0.368  0.148-  79 1.61  73 1.63  40 1.63  67 1.67
  19  0.598  0.424  0.461-  41 1.62  80 1.62  68 1.63  74 1.63
  20  0.845  0.346  0.229-  71 1.62  73 1.62  65 1.62  69 1.62
  21  0.837  0.353  0.536-  72 1.57  74 1.60  70 1.61  66 1.64
  22  0.630  0.678  0.385-  91 1.61  93 1.62  80 1.62  84 1.62
  23  0.874  0.603  0.305-  69 1.62  91 1.62  61 1.62  81 1.62
  24  0.817  0.656  0.651-  92 1.62  97 1.64  82 1.65  62 1.68
  25  0.602  0.868  0.148-  63 1.61  56 1.63  89 1.63  83 1.66
  26  0.588  0.924  0.463-  84 1.62  64 1.62  57 1.62  90 1.66
  27  0.855  0.849  0.226-  87 1.62  89 1.62  81 1.63  85 1.63
  28  0.840  0.855  0.545-  90 1.64  82 1.65  88 1.68  86 1.72
  29  0.965  0.387  0.651-  98 1.62  70 1.63  62 1.66  47 1.68
  30  0.544  0.216  0.650-  95 1.60  78 1.62  96 1.65  76 1.67
  31  0.587  0.502  0.702- 100 1.57  92 1.59  95 1.60  94 2.07
  32  0.070  0.016  0.103- 102 1.00  11 1.61
  33  0.080  0.030  0.438-  12 1.62   1 1.63
  34  0.300  0.242  0.268-   2 1.63   6 1.63
  35  0.301  0.187  0.552-   3 1.64   7 1.65
  36  0.153  0.270  0.108- 103 0.97   4 1.67
  37  0.154  0.277  0.415-   1 1.62   5 1.62
  38  0.416  0.490  0.268-   9 1.62   6 1.63
  39  0.358  0.437  0.595-  10 1.62   7 1.63
  40  0.463  0.310  0.184-   6 1.63  18 1.63
  41  0.447  0.376  0.481-  19 1.62   7 1.67
  42  0.221  0.436  0.194-   6 1.63   4 1.63
  43  0.197  0.407  0.514-   5 1.59   7 1.64
  44  0.266  0.071  0.356-   1 1.63   2 1.63
  45  0.152  0.071  0.638- 111 0.98   3 1.63
  46  0.012  0.146  0.336-  16 1.62   1 1.62
  47  0.897  0.230  0.658-  17 1.65  29 1.68
  48  0.049  0.521  0.110- 104 1.00   4 1.61
  49  0.069  0.528  0.431-   5 1.63   8 1.63
  50  0.307  0.743  0.268-   9 1.63  13 1.63
  51  0.378  0.688  0.563-  14 1.61  10 1.64
  52  0.164  0.763  0.107- 105 0.97  11 1.67
  53  0.142  0.779  0.412-  12 1.62   8 1.62
  54  0.420  0.993  0.268-   2 1.63  13 1.63
  55  0.376  0.944  0.591-   3 1.62  14 1.63
  56  0.475  0.810  0.186-  13 1.63  25 1.63
  57  0.438  0.871  0.484-  14 1.62  26 1.62
  58  0.232  0.936  0.192-  13 1.62  11 1.63
  59  0.185  0.864  0.520-  12 1.63  14 1.63
  60  0.275  0.578  0.358-   8 1.63   9 1.63
  61  0.027  0.643  0.327-  23 1.62   8 1.62
  62  0.923  0.538  0.679-  29 1.66  24 1.68
  63  0.556  0.989  0.104- 106 1.00  25 1.61
  64  0.574  0.081  0.441-  26 1.62  15 1.63
  65  0.816  0.196  0.256-  16 1.62  20 1.62
  66  0.784  0.200  0.556-  21 1.64  17 1.64
  67  0.649  0.238  0.108- 107 0.97  18 1.67
  68  0.657  0.326  0.410-  15 1.63  19 1.63
  69  0.877  0.446  0.283-  23 1.62  20 1.62
  70  0.922  0.428  0.586-  21 1.61  29 1.63
  71  0.973  0.330  0.186-  20 1.62   4 1.62
  72  0.945  0.327  0.487-  21 1.57   5 1.63
  73  0.714  0.406  0.194-  20 1.62  18 1.63
  74  0.704  0.436  0.514-  21 1.60  19 1.63
  75  0.757  0.098  0.360-  15 1.62  16 1.62
  76  0.668  0.098  0.651-  17 1.65  30 1.67
  77  0.506  0.187  0.338-  15 1.62   2 1.62
  78  0.394  0.151  0.662-  30 1.62   3 1.65
  79  0.552  0.490  0.106- 108 1.00  18 1.61
  80  0.586  0.580  0.438-  19 1.62  22 1.62
  81  0.824  0.697  0.251-  23 1.62  27 1.63
  82  0.835  0.718  0.586-  28 1.65  24 1.65
  83  0.653  0.737  0.107- 109 0.97  25 1.66
  84  0.647  0.832  0.411-  26 1.62  22 1.62
  85  0.888  0.945  0.282-  16 1.62  27 1.63
  86  0.886  0.978  0.594-  17 1.66  28 1.72
  87  0.983  0.835  0.183-  27 1.62  11 1.62
  88  0.935  0.829  0.486-  12 1.63  28 1.68
  89  0.725  0.910  0.192-  27 1.62  25 1.63
  90  0.692  0.907  0.519-  28 1.64  26 1.66
  91  0.774  0.623  0.360-  22 1.61  23 1.62
  92  0.670  0.577  0.653-  31 1.59  24 1.62
  93  0.518  0.682  0.334-  22 1.62   9 1.62
  94  0.408  0.601  0.678-  10 1.65  31 2.07
  95  0.570  0.340  0.694-  31 1.60  30 1.60
  96  0.541  0.268  0.583- 110 0.98  30 1.65
  97  0.829  0.778  0.699- 112 0.97  24 1.64
  98  0.121  0.366  0.674- 113 0.98  29 1.62
  99  0.167  0.645  0.627- 114 0.97  10 1.64
 100  0.668  0.503  0.760- 115 0.94  31 1.57
 101  0.414  0.657  0.786- 116 1.06
 102  0.101  0.113  0.107-  32 1.00
 103  0.198  0.299  0.073-  36 0.97
 104  0.094  0.613  0.110-  48 1.00
 105  0.208  0.789  0.071-  52 0.97
 106  0.591  0.085  0.108-  63 1.00
 107  0.687  0.265  0.072-  67 0.97
 108  0.591  0.585  0.108-  79 1.00
 109  0.693  0.763  0.071-  83 0.97
 110  0.615  0.227  0.560-  96 0.98
 111  0.082  0.014  0.619-  45 0.98
 112  0.768  0.857  0.695-  97 0.97
 113  0.149  0.270  0.675-  98 0.98
 114  0.122  0.612  0.661-  99 0.97
 115  0.758  0.524  0.771- 100 0.94
 116  0.495  0.609  0.808- 101 1.06
 117  0.348  0.698  0.738-
 
  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)
     0.126375450  0.128919810  0.385945400
     0.372044600  0.122818360  0.307081140
     0.303372590  0.088381990  0.608909420
     0.098754660  0.396363280  0.149605890
     0.091750500  0.380817380  0.462496790
     0.349793920  0.369705280  0.228559080
     0.343797040  0.346808680  0.536531710
     0.127180760  0.630044270  0.381903530
     0.377937440  0.623114260  0.306591650
     0.324582600  0.592275230  0.616194280
     0.111841320  0.894877960  0.146512900
     0.086612610  0.874849490  0.463493530
     0.357945350  0.870609010  0.228424420
     0.344161940  0.839470590  0.539000890
     0.623120740  0.172055220  0.386659330
     0.867791580  0.097768140  0.308130770
     0.813844180  0.121183230  0.616646620
     0.594991240  0.367865590  0.148467950
     0.598344300  0.423545010  0.460915150
     0.845226950  0.346413570  0.229416780
     0.836887430  0.352855180  0.535972680
     0.630499440  0.677681050  0.385075330
     0.874189030  0.603484920  0.305004830
     0.816760710  0.656032890  0.650967420
     0.602297830  0.868391200  0.147530340
     0.588364490  0.923737220  0.463155620
     0.855324540  0.849165190  0.226365170
     0.839699000  0.855373660  0.544722950
     0.964906970  0.386715910  0.650977470
     0.544020080  0.216366270  0.649856060
     0.586656130  0.502303090  0.702308140
     0.069797280  0.016076620  0.103283030
     0.079711850  0.029595340  0.438419330
     0.299683470  0.241616580  0.268345370
     0.301210690  0.186858060  0.552314060
     0.152627170  0.269535860  0.107532220
     0.154396910  0.277429470  0.414920370
     0.416383490  0.490435990  0.267822790
     0.357628910  0.437426960  0.594750380
     0.463395240  0.309782700  0.184022700
     0.446654460  0.375793310  0.480591990
     0.220928500  0.436366630  0.194337700
     0.196773150  0.406772300  0.513553340
     0.265553040  0.071117070  0.356231120
     0.151851520  0.070643350  0.637521310
     0.012226590  0.145558030  0.336063180
     0.897041140  0.229603350  0.658249200
     0.049001660  0.521195200  0.109646240
     0.069113070  0.527951150  0.431203830
     0.306536350  0.743015770  0.268168910
     0.377581830  0.688071360  0.562880980
     0.164015340  0.763477170  0.106590760
     0.142258330  0.779149460  0.412061900
     0.419967880  0.993107300  0.268236470
     0.375630060  0.944364240  0.591478710
     0.474812960  0.810262580  0.185530300
     0.438054170  0.871101010  0.483574700
     0.231734160  0.935842340  0.192108360
     0.185254000  0.864293260  0.519531690
     0.275296870  0.578229810  0.358358600
     0.026943220  0.643167600  0.326922520
     0.922994010  0.538290380  0.678637080
     0.556186430  0.988675300  0.104451720
     0.573763750  0.081122520  0.441438260
     0.815651800  0.195778470  0.256427260
     0.784075850  0.200392950  0.556063810
     0.648713400  0.237688230  0.108214840
     0.657030600  0.325555300  0.410149520
     0.877298620  0.445752450  0.283496540
     0.921508480  0.427848610  0.585994810
     0.973337730  0.330186080  0.185833320
     0.944677150  0.327359510  0.487063690
     0.714486690  0.406175750  0.194487420
     0.704363390  0.435592470  0.514488590
     0.757023620  0.098367930  0.359767150
     0.667820150  0.098099010  0.650853560
     0.506479600  0.186823210  0.337860890
     0.394219220  0.151042880  0.662224950
     0.552418840  0.489868350  0.105659010
     0.586087660  0.579892960  0.438008160
     0.824376510  0.696557110  0.251368310
     0.835245390  0.717736420  0.585651650
     0.652829290  0.736735910  0.107450990
     0.646662320  0.831590890  0.410870700
     0.887787000  0.945480190  0.281512970
     0.886472590  0.977843660  0.593587370
     0.983325480  0.835488210  0.182805940
     0.934873140  0.829467640  0.485947470
     0.724993590  0.910405040  0.191573100
     0.691732230  0.906555210  0.519189950
     0.774439330  0.622893030  0.359716800
     0.670220730  0.577021210  0.653139750
     0.518404930  0.682313640  0.334156250
     0.408069860  0.600872590  0.677516490
     0.569541220  0.340302970  0.693699690
     0.541230850  0.267503930  0.582930050
     0.828552430  0.778438720  0.698505970
     0.120789840  0.366372510  0.673501810
     0.166861420  0.645188190  0.626931400
     0.667640600  0.503003360  0.760102580
     0.413656680  0.656778590  0.786019550
     0.101375550  0.112933270  0.107391510
     0.197948590  0.298688750  0.072670920
     0.094163750  0.612972430  0.109686470
     0.208262540  0.788998900  0.070989570
     0.590580280  0.084804050  0.108168820
     0.687323740  0.264937060  0.071711790
     0.590850590  0.584506350  0.108440830
     0.692812450  0.762671120  0.071035100
     0.614590750  0.226992840  0.559619060
     0.081862650  0.013818340  0.619235390
     0.767519140  0.856765900  0.694578850
     0.148768080  0.269919110  0.675166630
     0.121508700  0.612155860  0.661309160
     0.757976680  0.524120340  0.770614900
     0.495397560  0.608620620  0.807838570
     0.347577740  0.697501050  0.737870900

  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) 
   0.12637545  0.12891981  0.38594540
   0.37204460  0.12281836  0.30708114
   0.30337259  0.08838199  0.60890942
   0.09875466  0.39636328  0.14960589
   0.09175050  0.38081738  0.46249679
   0.34979392  0.36970528  0.22855908
   0.34379704  0.34680868  0.53653171
   0.12718076  0.63004427  0.38190353
   0.37793744  0.62311426  0.30659165
   0.32458260  0.59227523  0.61619428
   0.11184132  0.89487796  0.14651290
   0.08661261  0.87484949  0.46349353
   0.35794535  0.87060901  0.22842442
   0.34416194  0.83947059  0.53900089
   0.62312074  0.17205522  0.38665933
   0.86779158  0.09776814  0.30813077
   0.81384418  0.12118323  0.61664662
   0.59499124  0.36786559  0.14846795
   0.59834430  0.42354501  0.46091515
   0.84522695  0.34641357  0.22941678
   0.83688743  0.35285518  0.53597268
   0.63049944  0.67768105  0.38507533
   0.87418903  0.60348492  0.30500483
   0.81676071  0.65603289  0.65096742
   0.60229783  0.86839120  0.14753034
   0.58836449  0.92373722  0.46315562
   0.85532454  0.84916519  0.22636517
   0.83969900  0.85537366  0.54472295
   0.96490697  0.38671591  0.65097747
   0.54402008  0.21636627  0.64985606
   0.58665613  0.50230309  0.70230814
   0.06979728  0.01607662  0.10328303
   0.07971185  0.02959534  0.43841933
   0.29968347  0.24161658  0.26834537
   0.30121069  0.18685806  0.55231406
   0.15262717  0.26953586  0.10753222
   0.15439691  0.27742947  0.41492037
   0.41638349  0.49043599  0.26782279
   0.35762891  0.43742696  0.59475038
   0.46339524  0.30978270  0.18402270
   0.44665446  0.37579331  0.48059199
   0.22092850  0.43636663  0.19433770
   0.19677315  0.40677230  0.51355334
   0.26555304  0.07111707  0.35623112
   0.15185152  0.07064335  0.63752131
   0.01222659  0.14555803  0.33606318
   0.89704114  0.22960335  0.65824920
   0.04900166  0.52119520  0.10964624
   0.06911307  0.52795115  0.43120383
   0.30653635  0.74301577  0.26816891
   0.37758183  0.68807136  0.56288098
   0.16401534  0.76347717  0.10659076
   0.14225833  0.77914946  0.41206190
   0.41996788  0.99310730  0.26823647
   0.37563006  0.94436424  0.59147871
   0.47481296  0.81026258  0.18553030
   0.43805417  0.87110101  0.48357470
   0.23173416  0.93584234  0.19210836
   0.18525400  0.86429326  0.51953169
   0.27529687  0.57822981  0.35835860
   0.02694322  0.64316760  0.32692252
   0.92299401  0.53829038  0.67863708
   0.55618643  0.98867530  0.10445172
   0.57376375  0.08112252  0.44143826
   0.81565180  0.19577847  0.25642726
   0.78407585  0.20039295  0.55606381
   0.64871340  0.23768823  0.10821484
   0.65703060  0.32555530  0.41014952
   0.87729862  0.44575245  0.28349654
   0.92150848  0.42784861  0.58599481
   0.97333773  0.33018608  0.18583332
   0.94467715  0.32735951  0.48706369
   0.71448669  0.40617575  0.19448742
   0.70436339  0.43559247  0.51448859
   0.75702362  0.09836793  0.35976715
   0.66782015  0.09809901  0.65085356
   0.50647960  0.18682321  0.33786089
   0.39421922  0.15104288  0.66222495
   0.55241884  0.48986835  0.10565901
   0.58608766  0.57989296  0.43800816
   0.82437651  0.69655711  0.25136831
   0.83524539  0.71773642  0.58565165
   0.65282929  0.73673591  0.10745099
   0.64666232  0.83159089  0.41087070
   0.88778700  0.94548019  0.28151297
   0.88647259  0.97784366  0.59358737
   0.98332548  0.83548821  0.18280594
   0.93487314  0.82946764  0.48594747
   0.72499359  0.91040504  0.19157310
   0.69173223  0.90655521  0.51918995
   0.77443933  0.62289303  0.35971680
   0.67022073  0.57702121  0.65313975
   0.51840493  0.68231364  0.33415625
   0.40806986  0.60087259  0.67751649
   0.56954122  0.34030297  0.69369969
   0.54123085  0.26750393  0.58293005
   0.82855243  0.77843872  0.69850597
   0.12078984  0.36637251  0.67350181
   0.16686142  0.64518819  0.62693140
   0.66764060  0.50300336  0.76010258
   0.41365668  0.65677859  0.78601955
   0.10137555  0.11293327  0.10739151
   0.19794859  0.29868875  0.07267092
   0.09416375  0.61297243  0.10968647
   0.20826254  0.78899890  0.07098957
   0.59058028  0.08480405  0.10816882
   0.68732374  0.26493706  0.07171179
   0.59085059  0.58450635  0.10844083
   0.69281245  0.76267112  0.07103510
   0.61459075  0.22699284  0.55961906
   0.08186265  0.01381834  0.61923539
   0.76751914  0.85676590  0.69457885
   0.14876808  0.26991911  0.67516663
   0.12150870  0.61215586  0.66130916
   0.75797668  0.52412034  0.77061490
   0.49539756  0.60862062  0.80783857
   0.34757774  0.69750105  0.73787090
 
 position of ions in cartesian coordinates  (Angst):
   1.23144282  1.25623588  9.04180533
   3.62532164  1.19678140  7.19419868
   2.95615960  0.86122239 14.26533504
   0.96229701  3.86229064  3.50491892
   0.89404623  3.71080641 10.83522680
   3.40850389  3.60252655  5.35460899
   3.35006837  3.37941476 12.56969321
   1.23929002  6.13935298  8.94711369
   3.68274336  6.07182475  7.18273107
   3.16283672  5.77131937 14.43600241
   1.08981761  8.71997720  3.43245734
   0.84398099  8.52481338 10.85857810
   3.48793403  8.48349279  5.35145422
   3.35362408  8.18007006 12.62754037
   6.07188789  1.67656112  9.05853105
   8.45603885  0.95268404  7.21878908
   7.93035812  1.18084817 14.44659969
   5.79778504  3.58460003  3.47825962
   5.83045833  4.12715811 10.79817264
   8.23616187  3.37556468  5.37470291
   8.15489892  3.43833379 12.55659644
   6.14378830  6.60354101  9.02142161
   8.51837765  5.88055018  7.14555556
   7.95877772  6.39259441 15.25065641
   5.86898279  8.46188174  3.45629360
   5.73321187  9.00119107 10.85066166
   8.33455602  8.27453734  5.30321077
   8.18229576  8.33503466 12.76159496
   9.40236229  3.76828358 15.25089185
   5.30110575  2.10834217 15.22461982
   5.71656506  4.89460205 16.45345037
   0.68012703  0.15665573  2.41968178
   0.77673777  0.28838646 10.27114777
   2.92021163  2.35438927  6.28670946
   2.93509335  1.82080473 12.93943706
   1.48724799  2.62644367  2.51923044
   1.50449290  2.70336153  9.72062165
   4.05737397  4.77896523  6.27446662
   3.48485054  4.26242827 13.93362158
   4.51547151  3.01862176  4.31122493
   4.35234399  3.66185027 11.25915535
   2.15279800  4.25209608  4.55288145
   1.91742054  3.96371946 12.03136331
   2.58763380  0.69298749  8.34566869
   1.47968980  0.68837141 14.93564524
   0.11913981  1.41836402  7.87318064
   8.74105592  2.23732852 15.42125162
   0.47748786  5.07869281  2.56875702
   0.67345987  5.14452495 10.10210534
   2.98698829  7.24018343  6.28257541
   3.67927818  6.70478751 13.18699548
   1.59821796  7.43956586  2.49717422
   1.38621069  7.59228167  9.65365433
   4.09230141  9.67715533  6.28415818
   3.66025951  9.20218735 13.85697394
   4.62672942  7.89545786  4.34654450
   4.26854001  8.48828699 11.32903333
   2.25809181  9.11914723  4.50065318
   1.80517426  8.42195010 12.17142218
   2.68258080  5.63445630  8.39551061
   0.26254336  6.26723091  7.65903618
   8.99394899  5.24527372 15.89889235
   5.41965855  9.63396850  2.44706147
   5.59093758  0.79048379 10.34187430
   7.94797215  1.90772806  6.00749579
   7.64028599  1.95269303 13.02728500
   6.32127096  2.31611017  2.53522264
   6.40231642  3.17231502  9.60885171
   8.54867849  4.34355451  6.64166622
   8.97947351  4.16909377 13.72849889
   9.48451431  3.21743882  4.35364355
   9.20523645  3.18989582 11.41077227
   6.96218694  3.95790648  4.55638904
   6.86354227  4.24455242 12.05327405
   7.37668040  0.95852859  8.42850966
   6.50745324  0.95590815 15.24798893
   4.93529930  1.82046514  7.91529682
   3.84139823  1.47181016 15.51439422
   5.38294595  4.77343396  2.47534548
   5.71102571  5.65066257 10.26151501
   8.03298851  6.78747538  5.88897633
   8.13889836  6.99385335 13.72045945
   6.36137751  7.17899046  2.51732741
   6.30128458  8.10328774  9.62574728
   8.65088062  9.21306153  6.59519578
   8.63807259  9.52842153 13.90637496
   9.58183814  8.14126447  4.28271906
   9.10970304  8.08259811 11.38462182
   7.06456954  8.87127804  4.48811328
   6.74046020  8.83376406 12.16341601
   7.54638465  6.06966901  8.42733008
   6.53084526  5.62267932 15.30154906
   5.05150353  6.64868245  7.82850569
   3.97636330  5.85509480 15.87263952
   5.54979190  3.31602104 16.25177435
   5.27392660  2.60664390 13.65669867
   8.07368001  7.58535599 16.36437434
   1.17701485  3.57005098 15.77858488
   1.62595107  6.28692018 14.68754822
   6.50570365  4.90142570 17.80744001
   4.03080306  6.39986075 18.41461449
   0.98783580  1.10045792  2.51593393
   1.92887440  2.91051876  1.70251106
   0.91756171  5.97299951  2.56969952
   2.02937683  7.68825776  1.66312093
   5.75480323  0.82635780  2.53414450
   6.69750247  2.58163149  1.68004087
   5.75743722  5.69561692  2.54051706
   6.75098621  7.43171145  1.66418759
   5.98876894  2.21189087 13.11057626
   0.79769586  0.13465033 14.50724856
   7.47895211  8.34860109 16.27237103
   1.44964378  2.63017818 15.81758775
   1.18401966  5.96504259 15.49293938
   7.38596732  5.10719631 18.05371928
   4.82731235  5.93059408 18.92578351
   3.38690872  6.79667343 17.28660333
 


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


 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   426158. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12092. 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         1354
 Maximum index for augmentation-charges         1356 (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) : 0.4227253E+04  (-0.2385482E+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  =     45952.23604711
  -Hartree energ DENC   =    -76069.88202577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.04865177
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02893423
  eigenvalues    EBANDS =     -1927.23870138
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4227.25282236 eV

  energy without entropy =     4227.22388813  energy(sigma->0) =     4227.24317762


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




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



 eigenvalue-minimisations  :  3369
 total energy-change (2. order) :-0.4653588E+04  (-0.4557593E+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  =     45952.23604711
  -Hartree energ DENC   =    -76069.88202577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.04865177
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01283535
  eigenvalues    EBANDS =     -6580.81097912
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -426.33555425 eV

  energy without entropy =     -426.34838961  energy(sigma->0) =     -426.33983271


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5130149E+03  (-0.5106831E+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  =     45952.23604711
  -Hartree energ DENC   =    -76069.88202577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.04865177
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02536217
  eigenvalues    EBANDS =     -7093.83837812
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -939.35042644 eV

  energy without entropy =     -939.37578862  energy(sigma->0) =     -939.35888050


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.1230327E+02  (-0.1225714E+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  =     45952.23604711
  -Hartree energ DENC   =    -76069.88202577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.04865177
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02520576
  eigenvalues    EBANDS =     -7106.14149081
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -951.65369554 eV

  energy without entropy =     -951.67890130  energy(sigma->0) =     -951.66209746


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.3995968E+00  (-0.3990690E+00)
 number of electron     559.9999817 magnetization 
 augmentation part       51.9011739 magnetization 

 Broyden mixing:
  rms(total) = 0.81429E+01    rms(broyden)= 0.81373E+01
  rms(prec ) = 0.84568E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45952.23604711
  -Hartree energ DENC   =    -76069.88202577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.04865177
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02513457
  eigenvalues    EBANDS =     -7106.54101645
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.05329238 eV

  energy without entropy =     -952.07842695  energy(sigma->0) =     -952.06167057


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) : 0.1088848E+03  (-0.4744656E+02)
 number of electron     559.9999850 magnetization 
 augmentation part       42.1946591 magnetization 

 Broyden mixing:
  rms(total) = 0.37725E+01    rms(broyden)= 0.37702E+01
  rms(prec ) = 0.38056E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1303
  1.1303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45952.23604711
  -Hartree energ DENC   =    -77381.87729265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.07456470
  PAW double counting   =     45923.20784066   -45526.64754532
  entropy T*S    EENTRO =         0.02438321
  eigenvalues    EBANDS =     -5745.90366586
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -843.16849716 eV

  energy without entropy =     -843.19288037  energy(sigma->0) =     -843.17662490


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




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



 eigenvalue-minimisations  :  3507
 total energy-change (2. order) : 0.5320678E+00  (-0.1451148E+01)
 number of electron     559.9999851 magnetization 
 augmentation part       41.5446734 magnetization 

 Broyden mixing:
  rms(total) = 0.14640E+01    rms(broyden)= 0.14638E+01
  rms(prec ) = 0.14924E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2747
  1.2747  1.2747

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45952.23604711
  -Hartree energ DENC   =    -77588.29538870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1809.80731093
  PAW double counting   =     65503.83327852   -65106.90680691
  entropy T*S    EENTRO =         0.02579655
  eigenvalues    EBANDS =     -5550.05383787
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -842.63642939 eV

  energy without entropy =     -842.66222594  energy(sigma->0) =     -842.64502824


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




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



 eigenvalue-minimisations  :  3165
 total energy-change (2. order) : 0.3514284E+00  (-0.9653221E-01)
 number of electron     559.9999850 magnetization 
 augmentation part       41.7382063 magnetization 

 Broyden mixing:
  rms(total) = 0.59821E+00    rms(broyden)= 0.59819E+00
  rms(prec ) = 0.61577E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5579
  1.0848  1.0848  2.5041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45952.23604711
  -Hartree energ DENC   =    -77689.30094591
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1813.78433923
  PAW double counting   =     75587.03797672   -75190.21178500
  entropy T*S    EENTRO =         0.02565793
  eigenvalues    EBANDS =     -5452.57346204
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -842.28500097 eV

  energy without entropy =     -842.31065890  energy(sigma->0) =     -842.29355361


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.4696848E-01  (-0.4243404E-01)
 number of electron     559.9999850 magnetization 
 augmentation part       41.6741512 magnetization 

 Broyden mixing:
  rms(total) = 0.89725E-01    rms(broyden)= 0.89680E-01
  rms(prec ) = 0.10083E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4947
  2.5141  1.0348  1.0348  1.3954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45952.23604711
  -Hartree energ DENC   =    -77815.62793877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.53253060
  PAW double counting   =     83472.27226735   -83075.99559802
  entropy T*S    EENTRO =         0.02523588
  eigenvalues    EBANDS =     -5331.39774763
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -842.23803249 eV

  energy without entropy =     -842.26326838  energy(sigma->0) =     -842.24644445


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




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



 eigenvalue-minimisations  :  3147
 total energy-change (2. order) :-0.3689332E-02  (-0.7375397E-02)
 number of electron     559.9999850 magnetization 
 augmentation part       41.6308504 magnetization 

 Broyden mixing:
  rms(total) = 0.58931E-01    rms(broyden)= 0.58902E-01
  rms(prec ) = 0.68165E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3934
  2.5487  1.6790  1.0269  1.0269  0.6856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45952.23604711
  -Hartree energ DENC   =    -77839.98831271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.08687434
  PAW double counting   =     83003.79654442   -82607.49207653
  entropy T*S    EENTRO =         0.02541764
  eigenvalues    EBANDS =     -5307.62338707
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -842.24172183 eV

  energy without entropy =     -842.26713947  energy(sigma->0) =     -842.25019437


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) : 0.1666489E-02  (-0.8164094E-03)
 number of electron     559.9999850 magnetization 
 augmentation part       41.6427767 magnetization 

 Broyden mixing:
  rms(total) = 0.32732E-01    rms(broyden)= 0.32728E-01
  rms(prec ) = 0.42587E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4673
  2.5186  2.2185  1.0216  1.0216  1.0117  1.0117

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45952.23604711
  -Hartree energ DENC   =    -77852.66989041
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.21474964
  PAW double counting   =     82798.17427343   -82401.78557484
  entropy T*S    EENTRO =         0.02539734
  eigenvalues    EBANDS =     -5295.15222860
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -842.24005534 eV

  energy without entropy =     -842.26545268  energy(sigma->0) =     -842.24852112


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




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



 eigenvalue-minimisations  :  3147
 total energy-change (2. order) : 0.5645783E-03  (-0.6853305E-03)
 number of electron     559.9999850 magnetization 
 augmentation part       41.6427938 magnetization 

 Broyden mixing:
  rms(total) = 0.12202E-01    rms(broyden)= 0.12190E-01
  rms(prec ) = 0.22304E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5174
  2.9952  2.5175  1.1511  1.1511  0.8921  0.9574  0.9574

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45952.23604711
  -Hartree energ DENC   =    -77870.11666565
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.35750711
  PAW double counting   =     82512.95685907   -82116.50670133
  entropy T*S    EENTRO =         0.02537868
  eigenvalues    EBANDS =     -5277.90908674
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -842.23949076 eV

  energy without entropy =     -842.26486944  energy(sigma->0) =     -842.24795032


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) :-0.2030293E-02  (-0.4694763E-03)
 number of electron     559.9999850 magnetization 
 augmentation part       41.6478479 magnetization 

 Broyden mixing:
  rms(total) = 0.13293E-01    rms(broyden)= 0.13287E-01
  rms(prec ) = 0.17797E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5199
  3.0795  2.5375  1.1729  1.1729  1.2855  1.0812  0.9148  0.9148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45952.23604711
  -Hartree energ DENC   =    -77885.39808395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.44072127
  PAW double counting   =     82400.73025845   -82004.22704817
  entropy T*S    EENTRO =         0.02536231
  eigenvalues    EBANDS =     -5262.76594905
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -842.24152105 eV

  energy without entropy =     -842.26688336  energy(sigma->0) =     -842.24997516


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) :-0.3985088E-02  (-0.3362580E-03)
 number of electron     559.9999850 magnetization 
 augmentation part       41.6471833 magnetization 

 Broyden mixing:
  rms(total) = 0.87392E-02    rms(broyden)= 0.87287E-02
  rms(prec ) = 0.11838E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5071
  3.2951  2.5396  1.5967  1.0653  1.0653  0.8475  1.0865  1.0339  1.0339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45952.23604711
  -Hartree energ DENC   =    -77893.86768751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.46586061
  PAW double counting   =     82471.59916021   -82075.10102505
  entropy T*S    EENTRO =         0.02534892
  eigenvalues    EBANDS =     -5254.32038142
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -842.24550614 eV

  energy without entropy =     -842.27085506  energy(sigma->0) =     -842.25395578


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




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



 eigenvalue-minimisations  :  3093
 total energy-change (2. order) :-0.3112004E-02  (-0.6993325E-04)
 number of electron     559.9999850 magnetization 
 augmentation part       41.6452532 magnetization 

 Broyden mixing:
  rms(total) = 0.41420E-02    rms(broyden)= 0.41383E-02
  rms(prec ) = 0.65797E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6882
  4.5869  2.7234  2.4510  1.1038  1.1038  1.0726  1.0726  0.9479  0.9479  0.8722

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45952.23604711
  -Hartree energ DENC   =    -77900.23099078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.49452172
  PAW double counting   =     82506.03441419   -82109.53971660
  entropy T*S    EENTRO =         0.02533619
  eigenvalues    EBANDS =     -5247.98540096
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -842.24861814 eV

  energy without entropy =     -842.27395433  energy(sigma->0) =     -842.25706354


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) :-0.3360700E-02  (-0.6199837E-04)
 number of electron     559.9999850 magnetization 
 augmentation part       41.6442245 magnetization 

 Broyden mixing:
  rms(total) = 0.34432E-02    rms(broyden)= 0.34406E-02
  rms(prec ) = 0.42447E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7130
  5.3579  2.8313  2.4751  1.0818  1.0818  1.1537  1.1537  1.0155  1.0155  0.8843
  0.7918

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45952.23604711
  -Hartree energ DENC   =    -77906.70651007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.50674274
  PAW double counting   =     82555.47139687   -82158.98177987
  entropy T*S    EENTRO =         0.02534213
  eigenvalues    EBANDS =     -5241.52038875
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -842.25197884 eV

  energy without entropy =     -842.27732098  energy(sigma->0) =     -842.26042622


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.1027686E-02  (-0.1737808E-04)
 number of electron     559.9999850 magnetization 
 augmentation part       41.6442386 magnetization 

 Broyden mixing:
  rms(total) = 0.25088E-02    rms(broyden)= 0.25073E-02
  rms(prec ) = 0.30491E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6809
  5.6825  2.8349  2.4514  1.4903  1.1412  1.1412  1.0177  1.0177  1.0519  0.9514
  0.7371  0.6541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45952.23604711
  -Hartree energ DENC   =    -77908.05991734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.50414011
  PAW double counting   =     82551.91132724   -82155.42277339
  entropy T*S    EENTRO =         0.02533630
  eigenvalues    EBANDS =     -5240.16433754
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -842.25300653 eV

  energy without entropy =     -842.27834283  energy(sigma->0) =     -842.26145196


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




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



 eigenvalue-minimisations  :  2868
 total energy-change (2. order) :-0.8234306E-03  (-0.4482300E-05)
 number of electron     559.9999850 magnetization 
 augmentation part       41.6445041 magnetization 

 Broyden mixing:
  rms(total) = 0.16982E-02    rms(broyden)= 0.16977E-02
  rms(prec ) = 0.20888E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7637
  6.3557  2.9685  2.4933  2.1085  0.9961  0.9961  1.1752  1.1752  1.0529  1.0529
  0.8826  0.8826  0.7889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45952.23604711
  -Hartree energ DENC   =    -77908.74191497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.50075665
  PAW double counting   =     82537.39582301   -82140.90705235
  entropy T*S    EENTRO =         0.02533989
  eigenvalues    EBANDS =     -5239.48000030
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -842.25382996 eV

  energy without entropy =     -842.27916985  energy(sigma->0) =     -842.26227659


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




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



 eigenvalue-minimisations  :  2508
 total energy-change (2. order) :-0.6434860E-03  (-0.3311217E-05)
 number of electron     559.9999850 magnetization 
 augmentation part       41.6447209 magnetization 

 Broyden mixing:
  rms(total) = 0.76715E-03    rms(broyden)= 0.76662E-03
  rms(prec ) = 0.97758E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8587
  7.3616  3.4967  2.6463  2.4490  1.0599  1.0599  1.1212  1.1212  1.1160  1.1160
  0.9303  0.9303  0.8070  0.8070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45952.23604711
  -Hartree energ DENC   =    -77909.38847893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.49888531
  PAW double counting   =     82533.47444913   -82136.98615484
  entropy T*S    EENTRO =         0.02534017
  eigenvalues    EBANDS =     -5238.83173238
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -842.25447345 eV

  energy without entropy =     -842.27981361  energy(sigma->0) =     -842.26292017


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




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



 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.2112598E-03  (-0.4209874E-05)
 number of electron     559.9999850 magnetization 
 augmentation part       41.6447197 magnetization 

 Broyden mixing:
  rms(total) = 0.71801E-03    rms(broyden)= 0.71669E-03
  rms(prec ) = 0.79136E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8149
  7.5391  3.6574  2.7040  2.4631  1.0265  1.0265  1.1762  1.1762  1.1365  1.0947
  0.9216  0.9216  0.8576  0.7615  0.7615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45952.23604711
  -Hartree energ DENC   =    -77909.63617627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.49950074
  PAW double counting   =     82531.98534476   -82135.49708591
  entropy T*S    EENTRO =         0.02533828
  eigenvalues    EBANDS =     -5238.58482440
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -842.25468471 eV

  energy without entropy =     -842.28002299  energy(sigma->0) =     -842.26313080


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




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



 eigenvalue-minimisations  :  2031
 total energy-change (2. order) :-0.3903955E-04  (-0.7391619E-06)
 number of electron     559.9999850 magnetization 
 augmentation part       41.6446829 magnetization 

 Broyden mixing:
  rms(total) = 0.54585E-03    rms(broyden)= 0.54574E-03
  rms(prec ) = 0.59156E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7946
  7.5477  3.7093  2.7862  2.4261  1.5470  1.1824  1.1824  0.9746  0.9746  1.0375
  1.0375  0.9334  0.9334  0.7750  0.8335  0.8335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45952.23604711
  -Hartree energ DENC   =    -77909.66388061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.50021164
  PAW double counting   =     82532.37813658   -82135.88925031
  entropy T*S    EENTRO =         0.02533727
  eigenvalues    EBANDS =     -5238.55849641
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -842.25472375 eV

  energy without entropy =     -842.28006101  energy(sigma->0) =     -842.26316950


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




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



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.1959957E-04  (-0.2159955E-06)
 number of electron     559.9999850 magnetization 
 augmentation part       41.6447227 magnetization 

 Broyden mixing:
  rms(total) = 0.35262E-03    rms(broyden)= 0.35257E-03
  rms(prec ) = 0.38682E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8622
  7.7786  4.4608  2.8686  2.4794  2.0726  1.0001  1.0001  1.1129  1.1129  1.1079
  1.1079  1.0233  1.0233  0.9809  0.8347  0.8463  0.8463

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45952.23604711
  -Hartree energ DENC   =    -77909.66674137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.50049024
  PAW double counting   =     82533.50579205   -82137.01636962
  entropy T*S    EENTRO =         0.02533700
  eigenvalues    EBANDS =     -5238.55646974
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -842.25474335 eV

  energy without entropy =     -842.28008034  energy(sigma->0) =     -842.26318901


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




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



 eigenvalue-minimisations  :  2013
 total energy-change (2. order) :-0.1619627E-04  (-0.2431478E-06)
 number of electron     559.9999850 magnetization 
 augmentation part       41.6447003 magnetization 

 Broyden mixing:
  rms(total) = 0.16001E-03    rms(broyden)= 0.15980E-03
  rms(prec ) = 0.17891E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8513
  7.8354  4.6589  2.8448  2.5451  2.2123  1.5302  1.0245  1.0245  1.1169  1.1169
  1.0785  1.0785  0.9843  0.9843  0.9427  0.7893  0.7893  0.7674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45952.23604711
  -Hartree energ DENC   =    -77909.69648317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.50116217
  PAW double counting   =     82534.10085551   -82137.61109708
  entropy T*S    EENTRO =         0.02533698
  eigenvalues    EBANDS =     -5238.52775205
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -842.25475954 eV

  energy without entropy =     -842.28009652  energy(sigma->0) =     -842.26320520


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




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



 eigenvalue-minimisations  :  2013
 total energy-change (2. order) :-0.2487992E-05  (-0.5034986E-07)
 number of electron     559.9999850 magnetization 
 augmentation part       41.6447003 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45952.23604711
  -Hartree energ DENC   =    -77909.71980159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.50155939
  PAW double counting   =     82534.27973926   -82137.79009308
  entropy T*S    EENTRO =         0.02533693
  eigenvalues    EBANDS =     -5238.50472104
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -842.25476203 eV

  energy without entropy =     -842.28009896  energy(sigma->0) =     -842.26320767


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




 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 -90.2501       2 -90.2665       3 -90.1768       4 -89.9610       5 -90.0006
       6 -90.2085       7 -90.2644       8 -90.1378       9 -90.2109      10 -89.6580
      11 -89.9338      12 -90.3530      13 -90.1958      14 -90.1538      15 -90.4029
      16 -90.2476      17 -91.1542      18 -89.9762      19 -90.3309      20 -90.1801
      21 -90.4152      22 -90.1927      23 -90.1432      24 -90.7077      25 -89.9547
      26 -90.5070      27 -90.1745      28 -91.1904      29 -90.7707      30 -90.6438
      31 -91.0795      32 -75.4573      33 -76.2383      34 -76.1283      35 -75.9418
      36 -76.4725      37 -76.0575      38 -76.1219      39 -75.6603      40 -76.0590
      41 -76.1655      42 -76.0665      43 -75.6497      44 -76.1493      45 -76.2642
      46 -76.1524      47 -76.7251      48 -75.4860      49 -75.9299      50 -76.0810
      51 -75.9251      52 -76.4413      53 -76.1557      54 -76.1365      55 -76.1261
      56 -76.0465      57 -76.2271      58 -76.0464      59 -76.2559      60 -76.0790
      61 -76.0377      62 -76.5330      63 -75.4868      64 -76.4442      65 -76.1118
      66 -76.8895      67 -76.5259      68 -76.3704      69 -76.0943      70 -76.5582
      71 -76.0694      72 -76.3066      73 -76.0535      74 -76.4993      75 -76.2283
      76 -76.7447      77 -76.2478      78 -76.3285      79 -75.5145      80 -76.0523
      81 -76.0698      82 -76.5527      83 -76.5098      84 -76.1831      85 -76.1359
      86 -76.9124      87 -76.0459      88 -76.4784      89 -76.0357      90 -76.4266
      91 -76.1390      92 -76.5309      93 -76.1497      94 -75.2487      95 -76.8748
      96 -76.4699      97 -76.3237      98 -76.3036      99 -75.8248     100 -76.7347
     101 -73.9232     102 -38.9456     103 -40.6869     104 -38.9823     105 -40.6421
     106 -38.9593     107 -40.7360     108 -38.9901     109 -40.7175     110 -40.4297
     111 -40.2797     112 -40.5683     113 -40.1804     114 -39.9760     115 -41.4518
     116 -38.2675     117 -37.8241
 
 
 
 E-fermi :  -0.5569     XC(G=0):  -6.1586     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4222      2.00000
      2     -21.9649      2.00000
      3     -21.8299      2.00000
      4     -21.8170      2.00000
      5     -21.6295      2.00000
      6     -21.5862      2.00000
      7     -21.5029      2.00000
      8     -21.4528      2.00000
      9     -21.4358      2.00000
     10     -21.3916      2.00000
     11     -21.3882      2.00000
     12     -21.3452      2.00000
     13     -21.3117      2.00000
     14     -21.2672      2.00000
     15     -21.1210      2.00000
     16     -21.0892      2.00000
     17     -21.0406      2.00000
     18     -21.0244      2.00000
     19     -20.9679      2.00000
     20     -20.9368      2.00000
     21     -20.9258      2.00000
     22     -20.8682      2.00000
     23     -20.8654      2.00000
     24     -20.8173      2.00000
     25     -20.7893      2.00000
     26     -20.6666      2.00000
     27     -20.6015      2.00000
     28     -20.5667      2.00000
     29     -20.5251      2.00000
     30     -20.4745      2.00000
     31     -20.4702      2.00000
     32     -20.4338      2.00000
     33     -20.3948      2.00000
     34     -20.3551      2.00000
     35     -20.3412      2.00000
     36     -20.2914      2.00000
     37     -20.2633      2.00000
     38     -20.2099      2.00000
     39     -20.1656      2.00000
     40     -20.1552      2.00000
     41     -20.1327      2.00000
     42     -20.0937      2.00000
     43     -20.0666      2.00000
     44     -20.0094      2.00000
     45     -19.9838      2.00000
     46     -19.9470      2.00000
     47     -19.9123      2.00000
     48     -19.9004      2.00000
     49     -19.8797      2.00000
     50     -19.8676      2.00000
     51     -19.8466      2.00000
     52     -19.8438      2.00000
     53     -19.8174      2.00000
     54     -19.7955      2.00000
     55     -19.7928      2.00000
     56     -19.7830      2.00000
     57     -19.7663      2.00000
     58     -19.7348      2.00000
     59     -19.7113      2.00000
     60     -19.7008      2.00000
     61     -19.6793      2.00000
     62     -19.6767      2.00000
     63     -19.6651      2.00000
     64     -19.6564      2.00000
     65     -19.5927      2.00000
     66     -19.5645      2.00000
     67     -19.5630      2.00000
     68     -19.4407      2.00000
     69     -18.5108      2.00000
     70     -17.1282      2.00000
     71     -11.6664      2.00000
     72     -11.4144      2.00000
     73     -11.2480      2.00000
     74     -11.0781      2.00000
     75     -10.8999      2.00000
     76     -10.8659      2.00000
     77     -10.8192      2.00000
     78     -10.7650      2.00000
     79     -10.7491      2.00000
     80     -10.6048      2.00000
     81     -10.4654      2.00000
     82     -10.1774      2.00000
     83     -10.0215      2.00000
     84     -10.0120      2.00000
     85      -9.9818      2.00000
     86      -9.9215      2.00000
     87      -9.8877      2.00000
     88      -9.8309      2.00000
     89      -9.7801      2.00000
     90      -9.6519      2.00000
     91      -9.6471      2.00000
     92      -9.5615      2.00000
     93      -9.1314      2.00000
     94      -9.0067      2.00000
     95      -8.9521      2.00000
     96      -8.9318      2.00000
     97      -8.8519      2.00000
     98      -8.8401      2.00000
     99      -8.7795      2.00000
    100      -8.7564      2.00000
    101      -8.7003      2.00000
    102      -8.6615      2.00000
    103      -8.5916      2.00000
    104      -8.4846      2.00000
    105      -8.4321      2.00000
    106      -8.3446      2.00000
    107      -8.2661      2.00000
    108      -8.1715      2.00000
    109      -8.1154      2.00000
    110      -8.0802      2.00000
    111      -8.0644      2.00000
    112      -8.0463      2.00000
    113      -8.0074      2.00000
    114      -7.9718      2.00000
    115      -7.9398      2.00000
    116      -7.9194      2.00000
    117      -7.9066      2.00000
    118      -7.8929      2.00000
    119      -7.8721      2.00000
    120      -7.8631      2.00000
    121      -7.8215      2.00000
    122      -7.7755      2.00000
    123      -7.7517      2.00000
    124      -7.7284      2.00000
    125      -7.6972      2.00000
    126      -7.6590      2.00000
    127      -7.6373      2.00000
    128      -7.5703      2.00000
    129      -7.5580      2.00000
    130      -7.5239      2.00000
    131      -7.4743      2.00000
    132      -7.4518      2.00000
    133      -7.4189      2.00000
    134      -7.3660      2.00000
    135      -7.3125      2.00000
    136      -7.2697      2.00000
    137      -7.2039      2.00000
    138      -7.1454      2.00000
    139      -6.9232      2.00000
    140      -6.7729      2.00000
    141      -6.5753      2.00000
    142      -6.5470      2.00000
    143      -6.1565      2.00000
    144      -5.9761      2.00000
    145      -5.8875      2.00000
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    150      -5.6268      2.00000
    151      -5.5676      2.00000
    152      -5.5577      2.00000
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    154      -5.4959      2.00000
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    157      -5.4072      2.00000
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    159      -5.3812      2.00000
    160      -5.3699      2.00000
    161      -5.3404      2.00000
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    163      -5.2818      2.00000
    164      -5.2539      2.00000
    165      -5.2211      2.00000
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    167      -5.1723      2.00000
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    169      -5.0508      2.00000
    170      -5.0314      2.00000
    171      -5.0263      2.00000
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    175      -4.9313      2.00000
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    187      -4.6623      2.00000
    188      -4.6469      2.00000
    189      -4.6333      2.00000
    190      -4.6264      2.00000
    191      -4.6036      2.00000
    192      -4.5737      2.00000
    193      -4.5414      2.00000
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    195      -4.4988      2.00000
    196      -4.4767      2.00000
    197      -4.4593      2.00000
    198      -4.4106      2.00000
    199      -4.3925      2.00000
    200      -4.3692      2.00000
    201      -4.3562      2.00000
    202      -4.3050      2.00000
    203      -4.2922      2.00000
    204      -4.2731      2.00000
    205      -4.2447      2.00000
    206      -4.2215      2.00000
    207      -4.2177      2.00000
    208      -4.1930      2.00000
    209      -4.1695      2.00000
    210      -4.1572      2.00000
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    213      -4.0942      2.00000
    214      -4.0154      2.00000
    215      -3.9810      2.00000
    216      -3.9680      2.00000
    217      -3.9298      2.00000
    218      -3.9171      2.00000
    219      -3.8993      2.00000
    220      -3.8805      2.00000
    221      -3.8716      2.00000
    222      -3.8493      2.00000
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    225      -3.7628      2.00000
    226      -3.7448      2.00000
    227      -3.7223      2.00000
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    231      -3.6614      2.00000
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    235      -3.5630      2.00000
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    239      -3.4913      2.00000
    240      -3.4728      2.00000
    241      -3.4619      2.00000
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    243      -3.3893      2.00000
    244      -3.3484      2.00000
    245      -3.3335      2.00000
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    250      -3.2172      2.00000
    251      -3.2070      2.00000
    252      -3.2032      2.00000
    253      -3.1870      2.00000
    254      -3.1608      2.00000
    255      -3.1225      2.00000
    256      -3.1067      2.00000
    257      -3.0823      2.00000
    258      -3.0721      2.00000
    259      -3.0566      2.00000
    260      -3.0303      2.00000
    261      -3.0186      2.00000
    262      -2.9859      2.00000
    263      -2.9812      2.00000
    264      -2.9566      2.00000
    265      -2.9452      2.00000
    266      -2.8481      2.00000
    267      -2.8184      2.00000
    268      -2.8140      2.00000
    269      -2.7858      2.00000
    270      -2.7225      2.00000
    271      -2.6743      2.00000
    272      -2.6315      2.00000
    273      -2.5735      2.00000
    274      -2.5085      2.00000
    275      -2.4952      2.00000
    276      -2.4335      2.00000
    277      -2.4187      2.00000
    278      -2.2940      2.00000
    279      -0.7774      2.06551
    280      -0.7014      1.93493
    281       2.3266     -0.00000
    282       3.0170     -0.00000
    283       3.1053     -0.00000
    284       3.2672     -0.00000
    285       3.7106     -0.00000
    286       4.3558     -0.00000
    287       4.4255     -0.00000
    288       4.4473     -0.00000
    289       4.5124     -0.00000
    290       4.6036     -0.00000
    291       4.6655     -0.00000
    292       4.8532      0.00000
    293       4.9868      0.00000
    294       5.1458      0.00000
    295       5.2168      0.00000
    296       5.2512      0.00000
    297       5.3243      0.00000
    298       5.3570      0.00000
    299       5.4153      0.00000
    300       5.4495      0.00000
    301       5.4864      0.00000
    302       5.5363      0.00000
    303       5.7123      0.00000
    304       5.7663      0.00000
    305       5.7908      0.00000
    306       5.8531      0.00000
    307       5.9222      0.00000
    308       5.9496      0.00000
    309       6.0280      0.00000
    310       6.0821      0.00000
    311       6.1933      0.00000
    312       6.2266      0.00000
    313       6.2447      0.00000
    314       6.2667      0.00000
    315       6.3146      0.00000
    316       6.3513      0.00000
    317       6.3654      0.00000
    318       6.3837      0.00000
    319       6.4264      0.00000
    320       6.4414      0.00000
    321       6.4646      0.00000
    322       6.5583      0.00000
    323       6.5642      0.00000
    324       6.5948      0.00000
    325       6.6437      0.00000
    326       6.6581      0.00000
    327       6.6778      0.00000
    328       6.7032      0.00000
    329       6.7605      0.00000
    330       6.8041      0.00000
    331       6.8222      0.00000
    332       6.8333      0.00000
    333       6.8781      0.00000
    334       6.8885      0.00000
    335       6.9325      0.00000
    336       6.9432      0.00000
    337       6.9559      0.00000
    338       6.9786      0.00000
    339       7.0507      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4080      2.00000
      2     -21.9731      2.00000
      3     -21.8762      2.00000
      4     -21.7460      2.00000
      5     -21.6555      2.00000
      6     -21.5550      2.00000
      7     -21.5361      2.00000
      8     -21.5013      2.00000
      9     -21.4029      2.00000
     10     -21.3401      2.00000
     11     -21.3257      2.00000
     12     -21.3074      2.00000
     13     -21.2944      2.00000
     14     -21.2676      2.00000
     15     -21.2613      2.00000
     16     -21.2085      2.00000
     17     -21.1972      2.00000
     18     -21.0843      2.00000
     19     -20.9511      2.00000
     20     -20.9030      2.00000
     21     -20.8719      2.00000
     22     -20.8309      2.00000
     23     -20.7886      2.00000
     24     -20.7619      2.00000
     25     -20.6568      2.00000
     26     -20.6363      2.00000
     27     -20.6168      2.00000
     28     -20.5828      2.00000
     29     -20.5594      2.00000
     30     -20.5262      2.00000
     31     -20.5094      2.00000
     32     -20.4177      2.00000
     33     -20.3655      2.00000
     34     -20.3401      2.00000
     35     -20.3065      2.00000
     36     -20.2664      2.00000
     37     -20.2417      2.00000
     38     -20.2109      2.00000
     39     -20.2046      2.00000
     40     -20.1596      2.00000
     41     -20.1090      2.00000
     42     -20.0820      2.00000
     43     -20.0137      2.00000
     44     -19.9929      2.00000
     45     -19.9646      2.00000
     46     -19.9450      2.00000
     47     -19.9342      2.00000
     48     -19.9269      2.00000
     49     -19.8933      2.00000
     50     -19.8760      2.00000
     51     -19.8568      2.00000
     52     -19.8441      2.00000
     53     -19.8338      2.00000
     54     -19.8120      2.00000
     55     -19.7934      2.00000
     56     -19.7753      2.00000
     57     -19.7598      2.00000
     58     -19.7488      2.00000
     59     -19.7346      2.00000
     60     -19.7229      2.00000
     61     -19.7089      2.00000
     62     -19.6793      2.00000
     63     -19.6736      2.00000
     64     -19.6591      2.00000
     65     -19.5831      2.00000
     66     -19.5648      2.00000
     67     -19.5614      2.00000
     68     -19.4407      2.00000
     69     -18.5133      2.00000
     70     -17.1283      2.00000
     71     -11.4630      2.00000
     72     -11.4062      2.00000
     73     -11.3152      2.00000
     74     -11.1775      2.00000
     75     -10.9756      2.00000
     76     -10.8808      2.00000
     77     -10.6640      2.00000
     78     -10.6314      2.00000
     79     -10.5810      2.00000
     80     -10.4982      2.00000
     81     -10.4908      2.00000
     82     -10.4398      2.00000
     83     -10.4239      2.00000
     84     -10.3224      2.00000
     85     -10.1228      2.00000
     86      -9.9939      2.00000
     87      -9.8580      2.00000
     88      -9.7737      2.00000
     89      -9.6007      2.00000
     90      -9.2352      2.00000
     91      -9.2315      2.00000
     92      -9.1920      2.00000
     93      -9.1781      2.00000
     94      -9.1746      2.00000
     95      -9.1317      2.00000
     96      -9.0674      2.00000
     97      -9.0218      2.00000
     98      -8.8910      2.00000
     99      -8.8668      2.00000
    100      -8.7833      2.00000
    101      -8.7450      2.00000
    102      -8.6850      2.00000
    103      -8.5856      2.00000
    104      -8.5042      2.00000
    105      -8.4099      2.00000
    106      -8.3270      2.00000
    107      -8.2225      2.00000
    108      -8.1493      2.00000
    109      -8.1307      2.00000
    110      -8.0610      2.00000
    111      -8.0452      2.00000
    112      -8.0317      2.00000
    113      -8.0126      2.00000
    114      -7.9930      2.00000
    115      -7.9229      2.00000
    116      -7.9123      2.00000
    117      -7.9010      2.00000
    118      -7.8711      2.00000
    119      -7.8662      2.00000
    120      -7.8528      2.00000
    121      -7.7852      2.00000
    122      -7.7677      2.00000
    123      -7.7228      2.00000
    124      -7.7087      2.00000
    125      -7.6966      2.00000
    126      -7.6519      2.00000
    127      -7.6469      2.00000
    128      -7.6176      2.00000
    129      -7.5721      2.00000
    130      -7.5292      2.00000
    131      -7.4826      2.00000
    132      -7.4430      2.00000
    133      -7.4262      2.00000
    134      -7.3883      2.00000
    135      -7.3683      2.00000
    136      -7.3260      2.00000
    137      -7.1836      2.00000
    138      -7.1214      2.00000
    139      -6.9117      2.00000
    140      -6.7806      2.00000
    141      -6.6118      2.00000
    142      -6.5439      2.00000
    143      -6.0816      2.00000
    144      -6.0105      2.00000
    145      -5.8956      2.00000
    146      -5.7476      2.00000
    147      -5.7365      2.00000
    148      -5.7131      2.00000
    149      -5.7046      2.00000
    150      -5.6136      2.00000
    151      -5.5814      2.00000
    152      -5.5497      2.00000
    153      -5.5293      2.00000
    154      -5.4842      2.00000
    155      -5.4606      2.00000
    156      -5.4498      2.00000
    157      -5.3587      2.00000
    158      -5.3238      2.00000
    159      -5.3208      2.00000
    160      -5.3080      2.00000
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    162      -5.2617      2.00000
    163      -5.2453      2.00000
    164      -5.2199      2.00000
    165      -5.1953      2.00000
    166      -5.1879      2.00000
    167      -5.1517      2.00000
    168      -5.1434      2.00000
    169      -5.0988      2.00000
    170      -5.0813      2.00000
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    172      -5.0474      2.00000
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    174      -4.9899      2.00000
    175      -4.9682      2.00000
    176      -4.9628      2.00000
    177      -4.9236      2.00000
    178      -4.8918      2.00000
    179      -4.8716      2.00000
    180      -4.8080      2.00000
    181      -4.8028      2.00000
    182      -4.7848      2.00000
    183      -4.7529      2.00000
    184      -4.7252      2.00000
    185      -4.7017      2.00000
    186      -4.6699      2.00000
    187      -4.6582      2.00000
    188      -4.6319      2.00000
    189      -4.6223      2.00000
    190      -4.5836      2.00000
    191      -4.5712      2.00000
    192      -4.5537      2.00000
    193      -4.5122      2.00000
    194      -4.4906      2.00000
    195      -4.4712      2.00000
    196      -4.4600      2.00000
    197      -4.4392      2.00000
    198      -4.4080      2.00000
    199      -4.3757      2.00000
    200      -4.3581      2.00000
    201      -4.3383      2.00000
    202      -4.3101      2.00000
    203      -4.2833      2.00000
    204      -4.2413      2.00000
    205      -4.2275      2.00000
    206      -4.2078      2.00000
    207      -4.1897      2.00000
    208      -4.1689      2.00000
    209      -4.1429      2.00000
    210      -4.1297      2.00000
    211      -4.1048      2.00000
    212      -4.0722      2.00000
    213      -4.0612      2.00000
    214      -4.0501      2.00000
    215      -4.0429      2.00000
    216      -4.0076      2.00000
    217      -3.9493      2.00000
    218      -3.9351      2.00000
    219      -3.9066      2.00000
    220      -3.8828      2.00000
    221      -3.8609      2.00000
    222      -3.8395      2.00000
    223      -3.8323      2.00000
    224      -3.8209      2.00000
    225      -3.8131      2.00000
    226      -3.7628      2.00000
    227      -3.7487      2.00000
    228      -3.7265      2.00000
    229      -3.7151      2.00000
    230      -3.6988      2.00000
    231      -3.6792      2.00000
    232      -3.6503      2.00000
    233      -3.6431      2.00000
    234      -3.6279      2.00000
    235      -3.5995      2.00000
    236      -3.5894      2.00000
    237      -3.5611      2.00000
    238      -3.5344      2.00000
    239      -3.5103      2.00000
    240      -3.5036      2.00000
    241      -3.4518      2.00000
    242      -3.3912      2.00000
    243      -3.3442      2.00000
    244      -3.3211      2.00000
    245      -3.3034      2.00000
    246      -3.2908      2.00000
    247      -3.2848      2.00000
    248      -3.2699      2.00000
    249      -3.2512      2.00000
    250      -3.2470      2.00000
    251      -3.1920      2.00000
    252      -3.1603      2.00000
    253      -3.1538      2.00000
    254      -3.1267      2.00000
    255      -3.1126      2.00000
    256      -3.1054      2.00000
    257      -3.0840      2.00000
    258      -3.0635      2.00000
    259      -3.0490      2.00000
    260      -3.0300      2.00000
    261      -3.0130      2.00000
    262      -2.9793      2.00000
    263      -2.9684      2.00000
    264      -2.9531      2.00000
    265      -2.9207      2.00000
    266      -2.8854      2.00000
    267      -2.8490      2.00000
    268      -2.8416      2.00000
    269      -2.7771      2.00000
    270      -2.7247      2.00000
    271      -2.6420      2.00000
    272      -2.6340      2.00000
    273      -2.5890      2.00000
    274      -2.5270      2.00000
    275      -2.5147      2.00000
    276      -2.4756      2.00000
    277      -2.4193      2.00000
    278      -2.2930      2.00000
    279      -0.7769      2.06526
    280      -0.7008      1.93312
    281       2.5994     -0.00000
    282       2.8845     -0.00000
    283       3.2755     -0.00000
    284       3.5933     -0.00000
    285       3.6441     -0.00000
    286       3.9435     -0.00000
    287       4.1140     -0.00000
    288       4.3405     -0.00000
    289       4.5664     -0.00000
    290       4.6950     -0.00000
    291       4.7178     -0.00000
    292       4.7871      0.00000
    293       4.7988      0.00000
    294       4.9559      0.00000
    295       5.0270      0.00000
    296       5.1709      0.00000
    297       5.2822      0.00000
    298       5.4810      0.00000
    299       5.5566      0.00000
    300       5.5811      0.00000
    301       5.6379      0.00000
    302       5.6831      0.00000
    303       5.7229      0.00000
    304       5.7553      0.00000
    305       5.7877      0.00000
    306       5.8764      0.00000
    307       5.9553      0.00000
    308       5.9787      0.00000
    309       6.0246      0.00000
    310       6.1201      0.00000
    311       6.1263      0.00000
    312       6.1481      0.00000
    313       6.2092      0.00000
    314       6.2851      0.00000
    315       6.3381      0.00000
    316       6.3685      0.00000
    317       6.4152      0.00000
    318       6.4447      0.00000
    319       6.4546      0.00000
    320       6.4558      0.00000
    321       6.5612      0.00000
    322       6.5910      0.00000
    323       6.6041      0.00000
    324       6.6172      0.00000
    325       6.6542      0.00000
    326       6.6977      0.00000
    327       6.7459      0.00000
    328       6.7693      0.00000
    329       6.7949      0.00000
    330       6.8106      0.00000
    331       6.8217      0.00000
    332       6.8603      0.00000
    333       6.8664      0.00000
    334       6.9064      0.00000
    335       6.9250      0.00000
    336       6.9550      0.00000
    337       6.9672      0.00000
    338       6.9893      0.00000
    339       7.0038      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.4084      2.00000
      2     -21.9850      2.00000
      3     -21.8619      2.00000
      4     -21.7316      2.00000
      5     -21.6829      2.00000
      6     -21.5491      2.00000
      7     -21.5186      2.00000
      8     -21.4976      2.00000
      9     -21.4101      2.00000
     10     -21.3431      2.00000
     11     -21.3339      2.00000
     12     -21.2989      2.00000
     13     -21.2641      2.00000
     14     -21.2472      2.00000
     15     -21.2342      2.00000
     16     -21.2227      2.00000
     17     -21.1923      2.00000
     18     -21.1319      2.00000
     19     -21.0361      2.00000
     20     -20.9267      2.00000
     21     -20.8877      2.00000
     22     -20.8378      2.00000
     23     -20.7587      2.00000
     24     -20.7088      2.00000
     25     -20.6399      2.00000
     26     -20.6301      2.00000
     27     -20.6090      2.00000
     28     -20.5668      2.00000
     29     -20.5492      2.00000
     30     -20.5169      2.00000
     31     -20.5116      2.00000
     32     -20.4700      2.00000
     33     -20.4140      2.00000
     34     -20.3423      2.00000
     35     -20.2913      2.00000
     36     -20.2424      2.00000
     37     -20.2375      2.00000
     38     -20.2199      2.00000
     39     -20.1974      2.00000
     40     -20.1610      2.00000
     41     -20.1006      2.00000
     42     -20.0801      2.00000
     43     -20.0249      2.00000
     44     -19.9971      2.00000
     45     -19.9797      2.00000
     46     -19.9367      2.00000
     47     -19.9202      2.00000
     48     -19.8894      2.00000
     49     -19.8795      2.00000
     50     -19.8619      2.00000
     51     -19.8548      2.00000
     52     -19.8325      2.00000
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    297       5.1679      0.00000
    298       5.3098      0.00000
    299       5.3903      0.00000
    300       5.5258      0.00000
    301       5.5612      0.00000
    302       5.6438      0.00000
    303       5.6568      0.00000
    304       5.7809      0.00000
    305       5.8882      0.00000
    306       5.9135      0.00000
    307       6.0146      0.00000
    308       6.0813      0.00000
    309       6.1313      0.00000
    310       6.2180      0.00000
    311       6.2595      0.00000
    312       6.3251      0.00000
    313       6.3376      0.00000
    314       6.3839      0.00000
    315       6.4202      0.00000
    316       6.4480      0.00000
    317       6.4734      0.00000
    318       6.5132      0.00000
    319       6.5515      0.00000
    320       6.5667      0.00000
    321       6.5829      0.00000
    322       6.6206      0.00000
    323       6.6587      0.00000
    324       6.7004      0.00000
    325       6.7150      0.00000
    326       6.7487      0.00000
    327       6.7997      0.00000
    328       6.8091      0.00000
    329       6.8189      0.00000
    330       6.8388      0.00000
    331       6.8705      0.00000
    332       6.8930      0.00000
    333       6.9083      0.00000
    334       6.9168      0.00000
    335       6.9498      0.00000
    336       6.9978      0.00000
    337       7.0035      0.00000
    338       7.0353      0.00000
    339       7.0664      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
 19.203  26.797  -0.002  -0.001  -0.001  -0.004  -0.001  -0.002
 26.797  37.399  -0.003  -0.001  -0.001  -0.005  -0.002  -0.003
 -0.002  -0.003   4.282  -0.000   0.000   7.986  -0.000   0.000
 -0.001  -0.001  -0.000   4.282  -0.000  -0.000   7.986  -0.000
 -0.001  -0.001   0.000  -0.000   4.282   0.000  -0.000   7.986
 -0.004  -0.005   7.986  -0.000   0.000  14.904  -0.001   0.000
 -0.001  -0.002  -0.000   7.986  -0.000  -0.001  14.904  -0.001
 -0.002  -0.003   0.000  -0.000   7.986   0.000  -0.001  14.904
 total augmentation occupancy for first ion, spin component:           1
 13.358  -7.079   0.199   0.012   0.077  -0.081  -0.006  -0.034
 -7.079   3.882  -0.117  -0.007  -0.043   0.047   0.004   0.020
  0.199  -0.117   5.980   0.060  -0.120  -1.969  -0.016   0.046
  0.012  -0.007   0.060   6.441   0.021  -0.016  -2.148  -0.009
  0.077  -0.043  -0.120   0.021   5.978   0.046  -0.009  -1.966
 -0.081   0.047  -1.969  -0.016   0.046   0.668   0.005  -0.018
 -0.006   0.004  -0.016  -2.148  -0.009   0.005   0.736   0.003
 -0.034   0.020   0.046  -0.009  -1.966  -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   57513.94245 57581.91251-69143.80736     6.70823   345.06227  -124.66524
  Hartree 67531.31435 67277.82243-56899.36426    29.85343   401.21861   -97.12237
  E(xc)   -2609.54037 -2608.12390 -2609.67740     0.53531    -0.22294    -0.18082
  Local  ************************118135.89093   -21.39291  -768.35236   197.15147
  n-local  -800.12099  -790.82237  -775.80154    -8.64851    -5.25261     1.69736
  augment   335.57700   331.22266   329.81420     0.46890     1.97000     1.27958
  Kinetic 10529.75637 10464.35761 10438.21994     7.88029    30.95058    16.37697
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -23.1189705    -24.5299761    -41.1282883     15.4047291      5.3735516     -5.4630458
  in kB      -16.6512451    -17.6675101    -29.6223056     11.0951273      3.8702556     -3.9347130
  external PRESSURE =     -21.3136870 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
 -----------------------------------------------------------------------------------------------
   0.461E+01 0.109E+02 0.737E+02   -.417E+01 -.100E+02 -.735E+02   -.443E+00 -.732E+00 -.679E-01   -.492E-04 -.822E-04 -.157E-03
   0.226E+01 0.774E+01 0.231E+03   -.242E+01 -.753E+01 -.231E+03   0.855E-01 -.258E+00 -.337E+00   0.450E-05 -.113E-05 0.162E-03
   0.416E+02 0.549E+02 -.459E+03   -.416E+02 -.561E+02 0.458E+03   0.239E-01 0.117E+01 0.342E+00   0.799E-04 -.755E-04 0.464E-03
   0.235E+01 -.913E+01 0.508E+03   -.268E+01 0.118E+02 -.509E+03   0.322E+00 -.271E+01 0.144E+01   -.141E-03 -.216E-04 0.266E-03
   0.179E+02 -.290E+00 -.759E+02   -.150E+02 0.150E+01 0.766E+02   -.297E+01 -.720E+00 -.128E+01   -.354E-04 0.171E-04 -.223E-03
   0.814E+01 0.283E+00 0.375E+03   -.796E+01 -.106E+00 -.376E+03   -.195E+00 -.159E+00 0.266E+00   -.260E-04 -.814E-04 0.463E-03
   -.984E+01 0.613E+01 -.215E+03   0.344E+01 -.310E+01 0.217E+03   0.636E+01 -.302E+01 -.165E+01   -.612E-04 0.144E-03 0.211E-04
   -.255E+00 0.863E-01 0.748E+02   0.140E+00 -.277E+00 -.746E+02   0.143E-01 -.229E-01 -.278E-02   -.254E-04 0.841E-04 -.142E-03
   -.387E+00 0.567E+01 0.228E+03   0.265E+00 -.532E+01 -.227E+03   0.986E-01 -.352E+00 -.285E+00   -.198E-04 0.407E-04 0.186E-03
   0.206E+02 -.608E+02 -.452E+03   -.202E+02 0.600E+02 0.453E+03   0.326E+00 0.742E+00 -.807E+00   -.231E-04 0.486E-04 0.224E-03
   0.315E+01 -.145E+02 0.509E+03   -.338E+01 0.171E+02 -.511E+03   0.231E+00 -.262E+01 0.159E+01   -.176E-03 0.195E-03 0.111E-03
   0.107E+02 0.330E+01 -.102E+03   -.100E+02 -.362E+01 0.101E+03   -.354E+00 0.186E+00 0.639E+00   0.119E-04 0.396E-04 -.341E-03
   0.661E+01 -.219E+01 0.374E+03   -.655E+01 0.218E+01 -.374E+03   -.742E-01 -.218E-01 0.349E+00   -.322E-04 0.138E-04 0.441E-03
   0.129E+01 0.161E+02 -.272E+03   -.603E+00 -.160E+02 0.274E+03   -.685E+00 -.929E-01 -.121E+01   0.126E-03 -.776E-04 -.771E-04
   -.380E+01 -.177E+01 0.813E+02   0.386E+01 0.131E+01 -.817E+02   -.458E-01 0.417E+00 0.233E+00   0.261E-04 -.101E-03 -.231E-03
   -.644E+01 0.632E+01 0.227E+03   0.644E+01 -.603E+01 -.227E+03   0.754E-01 -.315E+00 0.221E+00   0.850E-06 0.149E-04 0.148E-03
   -.466E+02 0.874E+02 -.491E+03   0.436E+02 -.837E+02 0.488E+03   0.294E+01 -.372E+01 0.248E+01   -.272E-04 -.535E-04 0.106E-03
   -.589E+01 -.434E+01 0.511E+03   0.549E+01 0.713E+01 -.513E+03   0.431E+00 -.281E+01 0.155E+01   -.446E-04 -.258E-04 0.369E-03
   0.133E+01 -.169E+02 -.656E+02   -.210E+01 0.181E+02 0.652E+02   0.457E+00 -.322E+00 0.209E+00   0.755E-04 0.170E-03 -.251E-03
   -.125E+01 0.701E+00 0.381E+03   0.129E+01 -.681E+00 -.381E+03   -.194E-01 0.332E-01 -.358E+00   0.123E-03 -.124E-03 0.407E-03
   -.966E+01 -.231E+02 -.227E+03   0.124E+02 0.228E+02 0.226E+03   -.275E+01 0.238E+00 0.154E+01   0.557E-04 0.942E-04 -.945E-04
   -.273E+01 -.836E+01 0.746E+02   0.255E+01 0.738E+01 -.743E+02   0.117E+00 0.908E+00 -.227E+00   -.242E-04 -.134E-05 -.182E-04
   0.547E-01 0.455E+01 0.232E+03   0.321E+00 -.432E+01 -.233E+03   -.315E+00 -.198E+00 0.225E+00   0.513E-04 0.162E-04 0.203E-03
   -.310E+02 -.767E+02 -.471E+03   0.277E+02 0.784E+02 0.475E+03   0.376E+01 -.146E+01 -.398E+01   -.746E-04 0.553E-04 0.252E-03
   -.664E+01 -.679E+01 0.512E+03   0.611E+01 0.958E+01 -.514E+03   0.568E+00 -.279E+01 0.157E+01   -.384E-04 0.256E-03 0.249E-03
   -.364E+01 0.381E+01 -.104E+03   0.248E+01 -.533E+01 0.102E+03   0.146E+01 0.843E+00 0.240E+01   0.183E-04 -.103E-03 -.217E-03
   -.264E+01 -.643E+01 0.385E+03   0.243E+01 0.607E+01 -.385E+03   0.215E+00 0.366E+00 -.950E-01   0.149E-03 0.477E-04 0.338E-03
   -.237E+02 0.170E+02 -.280E+03   0.210E+02 -.175E+02 0.279E+03   0.269E+01 0.461E+00 0.991E+00   -.815E-04 -.506E-04 -.486E-04
   -.265E+02 0.253E+02 -.554E+03   0.305E+02 -.247E+02 0.552E+03   -.381E+01 -.567E+00 0.249E+01   0.131E-03 0.879E-04 0.333E-03
   -.887E+00 0.656E+02 -.571E+03   -.174E+01 -.648E+02 0.568E+03   0.242E+01 -.135E+01 0.302E+01   -.204E-03 0.509E-05 0.694E-03
   0.908E+02 -.491E+02 -.565E+03   -.783E+02 0.455E+02 0.563E+03   -.160E+02 0.520E+01 0.744E+00   0.357E-04 -.135E-03 0.806E-03
   0.765E+02 -.483E+02 0.903E+03   -.964E+02 0.414E+02 -.928E+03   0.198E+02 0.691E+01 0.256E+02   -.374E-04 -.104E-03 -.320E-03
   0.519E+02 -.256E+02 -.115E+03   -.622E+02 0.378E+02 0.127E+03   0.102E+02 -.121E+02 -.130E+02   -.968E-04 -.116E-03 -.356E-03
   0.108E+03 0.536E+01 0.458E+03   -.132E+03 -.707E+01 -.457E+03   0.240E+02 0.173E+01 -.319E+00   -.102E-03 -.527E-04 0.503E-03
   0.853E+02 0.970E+02 -.345E+03   -.944E+02 -.107E+03 0.326E+03   0.907E+01 0.100E+02 0.188E+02   -.116E-04 -.196E-03 0.114E-03
   -.379E+02 0.794E+02 0.863E+03   0.314E+02 -.108E+03 -.849E+03   0.656E+01 0.291E+02 -.145E+02   -.111E-03 -.151E-03 -.365E-03
   -.623E+02 -.287E+02 0.701E+02   0.807E+02 0.383E+02 -.790E+02   -.184E+02 -.976E+01 0.884E+01   -.955E-04 -.375E-04 -.369E-03
   -.858E+02 0.655E+01 0.447E+03   0.107E+03 -.912E+01 -.447E+03   -.211E+02 0.249E+01 -.132E+00   0.833E-05 -.921E-04 0.588E-03
   0.172E+02 -.276E+02 -.630E+03   -.814E+01 0.153E+02 0.648E+03   -.908E+01 0.121E+02 -.176E+02   0.486E-04 0.556E-04 0.355E-03
   0.167E+02 0.975E+02 0.708E+03   -.204E+02 -.120E+03 -.713E+03   0.370E+01 0.230E+02 0.430E+01   -.606E-04 -.107E-03 0.617E-03
   0.622E+02 -.803E+01 -.941E+02   -.762E+02 0.513E+01 0.786E+02   0.136E+02 0.220E+01 0.167E+02   0.110E-03 0.664E-04 -.565E-03
   0.167E+02 -.936E+02 0.641E+03   -.185E+02 0.115E+03 -.636E+03   0.174E+01 -.212E+02 -.449E+01   -.158E-03 -.136E-03 0.564E-03
   0.462E+02 -.847E+02 -.325E+03   -.512E+02 0.102E+03 0.341E+03   0.497E+01 -.171E+02 -.163E+02   -.985E-04 0.265E-04 -.354E-03
   -.215E+02 0.975E+02 0.159E+03   0.284E+02 -.119E+03 -.150E+03   -.678E+01 0.217E+02 -.906E+01   -.811E-05 -.686E-04 -.357E-04
   0.778E+02 0.874E+02 -.864E+03   -.808E+02 -.714E+02 0.895E+03   0.299E+01 -.159E+02 -.308E+02   0.265E-03 -.158E-03 0.431E-03
   -.255E+02 -.455E+02 0.303E+03   0.320E+02 0.586E+02 -.314E+03   -.656E+01 -.131E+02 0.106E+02   0.396E-06 -.687E-04 0.927E-04
   -.611E+02 0.113E+03 -.944E+03   0.654E+02 -.121E+03 0.967E+03   -.440E+01 0.735E+01 -.221E+02   -.120E-03 0.144E-03 0.239E-03
   0.898E+02 -.467E+02 0.892E+03   -.116E+03 0.423E+02 -.912E+03   0.262E+02 0.445E+01 0.204E+02   0.127E-03 -.219E-03 0.216E-03
   0.730E+02 -.451E+02 -.683E+02   -.884E+02 0.543E+02 0.777E+02   0.151E+02 -.899E+01 -.981E+01   -.465E-04 0.518E-04 -.338E-03
   0.103E+03 -.254E+00 0.455E+03   -.127E+03 -.121E+01 -.455E+03   0.241E+02 0.152E+01 -.504E+00   -.132E-03 0.107E-03 0.534E-03
   -.718E+02 -.444E+01 -.436E+03   0.891E+02 -.922E+01 0.424E+03   -.173E+02 0.136E+02 0.122E+02   0.105E-03 0.195E-03 -.777E-04
   -.458E+02 0.852E+02 0.860E+03   0.400E+02 -.114E+03 -.844E+03   0.583E+01 0.288E+02 -.159E+02   -.880E-04 0.525E-03 -.345E-03
   -.516E+02 -.409E+02 0.595E+02   0.661E+02 0.515E+02 -.704E+02   -.146E+02 -.105E+02 0.109E+02   -.212E-04 0.133E-03 -.257E-03
   -.893E+02 0.385E+01 0.447E+03   0.111E+03 -.557E+01 -.447E+03   -.219E+02 0.169E+01 -.260E+00   -.177E-05 0.130E-04 0.554E-03
   -.685E+02 0.789E+02 -.702E+03   0.888E+02 -.874E+02 0.719E+03   -.203E+02 0.850E+01 -.168E+02   -.362E-04 0.461E-05 0.183E-03
   0.994E+01 0.949E+02 0.694E+03   -.122E+02 -.118E+03 -.696E+03   0.225E+01 0.232E+02 0.241E+01   -.678E-04 0.214E-03 0.596E-03
   0.453E+02 0.293E+02 -.144E+03   -.567E+02 -.334E+02 0.127E+03   0.117E+02 0.423E+01 0.170E+02   0.378E-04 -.194E-04 -.382E-03
   0.183E+02 -.985E+02 0.647E+03   -.199E+02 0.120E+03 -.643E+03   0.162E+01 -.211E+02 -.383E+01   -.181E-03 0.649E-04 0.409E-03
   0.571E+02 0.854E+01 -.404E+03   -.686E+02 -.645E+01 0.421E+03   0.115E+02 -.208E+01 -.170E+02   0.312E-04 0.242E-04 -.405E-03
   -.357E+02 0.767E+02 0.131E+03   0.452E+02 -.958E+02 -.118E+03   -.935E+01 0.192E+02 -.133E+02   0.658E-05 0.357E-04 -.111E-04
   -.411E+02 -.394E+02 0.345E+03   0.519E+02 0.499E+02 -.361E+03   -.109E+02 -.104E+02 0.158E+02   0.542E-04 0.670E-04 0.164E-03
   -.106E+03 -.644E+02 -.940E+03   0.117E+03 0.716E+02 0.964E+03   -.109E+02 -.725E+01 -.230E+02   0.250E-04 0.351E-04 0.770E-03
   0.685E+02 -.479E+02 0.909E+03   -.899E+02 0.413E+02 -.934E+03   0.214E+02 0.665E+01 0.248E+02   0.507E-04 -.531E-04 -.563E-04
   0.534E+02 -.178E+02 -.118E+03   -.665E+02 0.315E+02 0.132E+03   0.132E+02 -.138E+02 -.144E+02   0.158E-03 -.183E-03 -.476E-03
   0.600E+02 0.410E+02 0.545E+03   -.762E+02 -.518E+02 -.557E+03   0.162E+02 0.108E+02 0.121E+02   0.453E-04 -.889E-04 0.525E-03
   -.185E+02 0.110E+03 -.347E+03   0.808E+01 -.124E+03 0.328E+03   0.104E+02 0.144E+02 0.188E+02   0.165E-03 -.537E-04 -.195E-04
   -.577E+02 0.823E+02 0.856E+03   0.544E+02 -.111E+03 -.839E+03   0.331E+01 0.289E+02 -.167E+02   0.310E-03 -.161E-03 -.202E-03
   -.783E+02 -.457E+02 0.117E+03   0.963E+02 0.571E+02 -.130E+03   -.180E+02 -.115E+02 0.135E+02   -.190E-05 -.769E-04 -.292E-03
   -.327E+02 0.437E+02 0.344E+03   0.398E+02 -.561E+02 -.329E+03   -.715E+01 0.123E+02 -.157E+02   0.626E-04 -.116E-03 0.465E-03
   -.742E+02 -.102E+03 -.493E+03   0.841E+02 0.126E+03 0.487E+03   -.995E+01 -.238E+02 0.591E+01   -.906E-04 -.522E-04 0.603E-04
   0.571E-01 0.701E+02 0.696E+03   0.369E+00 -.869E+02 -.700E+03   -.367E+00 0.168E+02 0.360E+01   0.106E-03 -.191E-03 0.453E-03
   0.793E+01 0.623E+02 -.127E+03   -.121E+02 -.782E+02 0.113E+03   0.528E+01 0.156E+02 0.124E+02   -.138E-03 -.230E-04 -.257E-03
   0.547E+01 -.823E+02 0.643E+03   -.829E+01 0.102E+03 -.638E+03   0.277E+01 -.197E+02 -.495E+01   0.770E-04 -.186E-03 0.646E-03
   -.614E+01 -.145E+03 -.321E+03   -.127E+01 0.166E+03 0.335E+03   0.743E+01 -.209E+02 -.137E+02   0.151E-03 0.457E-04 -.378E-03
   -.310E+02 0.590E+02 0.147E+03   0.362E+02 -.741E+02 -.135E+03   -.526E+01 0.152E+02 -.119E+02   -.949E-05 -.394E-04 0.421E-04
   0.152E+02 0.214E+03 -.903E+03   -.214E+02 -.238E+03 0.918E+03   0.623E+01 0.243E+02 -.151E+02   -.153E-03 0.101E-03 0.384E-03
   -.146E+02 -.617E+02 0.290E+03   0.180E+02 0.780E+02 -.299E+03   -.333E+01 -.163E+02 0.899E+01   0.332E-04 -.423E-04 0.122E-03
   0.788E+02 0.112E+03 -.999E+03   -.923E+02 -.114E+03 0.103E+04   0.134E+02 0.171E+01 -.293E+02   0.219E-04 -.169E-03 0.106E-02
   0.705E+02 -.469E+02 0.905E+03   -.927E+02 0.410E+02 -.929E+03   0.222E+02 0.589E+01 0.239E+02   0.394E-06 -.295E-03 0.461E-03
   0.458E+02 -.585E+02 -.112E+03   -.570E+02 0.707E+02 0.127E+03   0.110E+02 -.121E+02 -.154E+02   0.637E-04 0.168E-03 -.337E-03
   0.623E+02 0.448E+02 0.564E+03   -.782E+02 -.567E+02 -.578E+03   0.159E+02 0.120E+02 0.140E+02   0.621E-04 0.724E-04 0.600E-03
   -.161E+02 0.353E+01 -.491E+03   0.184E+02 -.185E+02 0.480E+03   -.226E+01 0.150E+02 0.109E+02   -.911E-04 0.518E-04 0.569E-04
   -.553E+02 0.822E+02 0.856E+03   0.509E+02 -.111E+03 -.840E+03   0.441E+01 0.289E+02 -.166E+02   0.230E-03 0.567E-03 -.608E-04
   -.601E+02 -.361E+02 0.808E+02   0.752E+02 0.481E+02 -.937E+02   -.151E+02 -.119E+02 0.129E+02   -.309E-04 0.886E-04 -.132E-03
   -.508E+02 0.348E+02 0.359E+03   0.614E+02 -.466E+02 -.346E+03   -.106E+02 0.117E+02 -.134E+02   0.684E-04 0.413E-04 0.437E-03
   -.108E+03 0.582E+02 -.649E+03   0.126E+03 -.662E+02 0.656E+03   -.186E+02 0.794E+01 -.763E+01   -.144E-03 0.265E-04 -.134E-03
   0.456E+01 0.491E+02 0.702E+03   -.462E+01 -.641E+02 -.705E+03   0.128E+00 0.150E+02 0.382E+01   0.112E-03 0.197E-03 0.362E-03
   0.452E+02 0.631E+02 -.179E+03   -.588E+02 -.770E+02 0.163E+03   0.128E+02 0.142E+02 0.174E+02   0.241E-05 0.145E-03 -.389E-03
   0.114E+01 -.922E+02 0.655E+03   -.331E+01 0.113E+03 -.651E+03   0.211E+01 -.205E+02 -.395E+01   0.103E-03 0.113E-03 0.486E-03
   0.269E+02 0.177E+02 -.389E+03   -.372E+02 -.112E+02 0.401E+03   0.103E+02 -.646E+01 -.123E+02   0.711E-04 -.526E-04 -.364E-03
   -.359E+02 0.228E+02 0.127E+03   0.457E+02 -.303E+02 -.113E+03   -.975E+01 0.742E+01 -.144E+02   -.477E-05 0.493E-04 0.751E-04
   0.602E+02 -.101E+03 -.629E+03   -.717E+02 0.103E+03 0.604E+03   0.118E+02 -.804E+00 0.230E+02   0.385E-04 0.146E-03 0.647E-03
   -.232E+02 -.527E+02 0.302E+03   0.289E+02 0.658E+02 -.313E+03   -.564E+01 -.131E+02 0.113E+02   0.260E-04 0.846E-04 0.233E-03
   0.452E+02 -.125E+03 -.865E+03   -.428E+02 0.133E+03 0.886E+03   -.952E+00 -.858E+01 -.199E+02   -.278E-03 0.232E-03 0.873E-03
   0.291E+02 0.966E+02 -.944E+03   -.263E+02 -.105E+03 0.963E+03   -.323E+01 0.769E+01 -.191E+02   -.120E-03 -.134E-03 0.115E-02
   0.735E+01 -.212E+01 -.490E+03   -.294E+02 0.251E+02 0.482E+03   0.221E+02 -.229E+02 0.762E+01   0.171E-03 -.220E-03 0.342E-03
   -.765E+02 -.164E+03 -.949E+03   0.103E+03 0.158E+03 0.977E+03   -.268E+02 0.669E+01 -.275E+02   -.297E-03 -.186E-03 0.511E-03
   -.100E+03 0.949E+01 -.928E+03   0.122E+03 0.219E+02 0.939E+03   -.219E+02 -.314E+02 -.105E+02   0.121E-03 0.134E-03 0.112E-02
   0.860E+02 -.150E+03 -.697E+03   -.991E+02 0.173E+03 0.670E+03   0.132E+02 -.230E+02 0.270E+02   0.197E-04 0.193E-03 0.622E-03
   -.447E+02 0.135E+02 -.936E+03   0.241E+02 -.257E+02 0.957E+03   0.195E+02 0.122E+02 -.191E+02   -.300E-03 -.154E-03 0.963E-03
   0.946E+02 -.103E+03 -.717E+03   -.116E+03 0.114E+03 0.724E+03   0.201E+02 -.101E+02 -.723E+01   -.534E-03 0.196E-03 0.102E-02
   -.121E+02 -.496E+02 0.134E+03   0.142E+02 0.564E+02 -.133E+03   -.212E+01 -.687E+01 -.534E+00   -.420E-04 -.106E-03 -.454E-04
   -.436E+02 -.177E+02 0.210E+03   0.475E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.708E+01   0.596E-05 -.267E-04 -.146E-03
   -.197E+02 -.466E+02 0.140E+03   0.227E+02 0.532E+02 -.140E+03   -.307E+01 -.656E+01 0.129E+00   -.307E-04 -.467E-04 0.183E-04
   -.431E+02 -.137E+02 0.210E+03   0.468E+02 0.156E+02 -.217E+03   -.373E+01 -.196E+01 0.721E+01   0.331E-05 0.992E-04 -.164E-03
   -.144E+02 -.493E+02 0.135E+03   0.167E+02 0.560E+02 -.134E+03   -.229E+01 -.675E+01 -.476E+00   -.137E-04 -.101E-03 -.114E-04
   -.410E+02 -.153E+02 0.212E+03   0.442E+02 0.174E+02 -.219E+03   -.327E+01 -.211E+01 0.739E+01   0.669E-04 -.441E-04 -.979E-04
   -.169E+02 -.484E+02 0.136E+03   0.195E+02 0.551E+02 -.135E+03   -.259E+01 -.670E+01 -.326E+00   -.307E-04 -.638E-04 0.565E-04
   -.419E+02 -.148E+02 0.211E+03   0.452E+02 0.167E+02 -.219E+03   -.338E+01 -.199E+01 0.737E+01   0.590E-04 0.112E-03 -.111E-03
   -.318E+02 0.385E+02 -.267E+02   0.374E+02 -.416E+02 0.221E+02   -.562E+01 0.306E+01 0.455E+01   0.699E-04 -.603E-04 -.472E-04
   0.457E+02 0.541E+02 -.959E+02   -.515E+02 -.587E+02 0.925E+02   0.579E+01 0.462E+01 0.337E+01   0.327E-04 -.149E-04 0.436E-04
   0.479E+02 -.757E+02 -.146E+03   -.529E+02 0.823E+02 0.145E+03   0.499E+01 -.661E+01 0.531E+00   -.655E-04 -.167E-04 0.891E-04
   -.259E+02 0.750E+02 -.162E+03   0.284E+02 -.827E+02 0.163E+03   -.245E+01 0.776E+01 -.441E+00   0.338E-04 0.849E-04 0.166E-03
   0.275E+02 -.284E+01 -.201E+03   -.314E+02 0.217E+00 0.208E+03   0.393E+01 0.261E+01 -.679E+01   0.490E-04 0.324E-04 0.117E-03
   -.916E+02 -.178E+02 -.168E+03   0.102E+03 0.204E+02 0.171E+03   -.883E+01 -.195E+01 -.271E+01   -.228E-03 -.460E-04 0.258E-04
   -.397E+02 0.189E+02 -.148E+03   0.420E+02 -.200E+02 0.149E+03   -.424E+01 0.254E+01 -.317E+01   -.627E-04 -.902E-05 0.489E-04
   0.403E+02 -.436E+02 -.116E+03   -.375E+02 0.416E+02 0.117E+03   0.122E+01 -.779E+00 0.138E+01   -.505E-04 0.485E-04 0.191E-03
 -----------------------------------------------------------------------------------------------
   -.951E+02 -.592E+02 0.855E+02   0.497E-13 -.327E-12 -.324E-11   0.952E+02 0.592E+02 -.855E+02   -.975E-03 0.649E-03 0.179E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.23144      1.25624      9.04181         0.002674      0.078527      0.118411
      3.62532      1.19678      7.19420        -0.075869     -0.051823     -0.038976
      2.95616      0.86122     14.26534        -0.019431     -0.011331     -0.014249
      0.96230      3.86229      3.50492        -0.006046     -0.036349      0.011161
      0.89405      3.71081     10.83523        -0.082311      0.486474     -0.577678
      3.40850      3.60253      5.35461        -0.014726      0.016996     -0.046501
      3.35007      3.37941     12.56969        -0.045828      0.013806     -0.022518
      1.23929      6.13935      8.94711        -0.100703     -0.214064      0.250265
      3.68274      6.07182      7.18273        -0.024599      0.000323      0.070094
      3.16284      5.77132     14.43600         0.664859     -0.124676      0.627669
      1.08982      8.71998      3.43246        -0.001358     -0.010715     -0.007790
      0.84398      8.52481     10.85858         0.350067     -0.134679     -0.037846
      3.48793      8.48349      5.35145        -0.013357     -0.031106     -0.054436
      3.35362      8.18007     12.62754        -0.000324      0.016801      0.023709
      6.07189      1.67656      9.05853         0.018786     -0.041059     -0.180961
      8.45604      0.95268      7.21879         0.081237     -0.024923     -0.072144
      7.93036      1.18085     14.44660        -0.001637     -0.000127      0.006183
      5.79779      3.58460      3.47826         0.034824     -0.020863      0.021528
      5.83046      4.12716     10.79817        -0.312835      0.840690     -0.198019
      8.23616      3.37556      5.37470         0.018902      0.053378     -0.051303
      8.15490      3.43833     12.55660         0.030617     -0.015961     -0.052927
      6.14379      6.60354      9.02142        -0.067111     -0.072369      0.140642
      8.51838      5.88055      7.14556         0.060045      0.025900      0.054841
      7.95878      6.39259     15.25066         0.394123      0.208995     -0.057582
      5.86898      8.46188      3.45629         0.036499      0.001692      0.034888
      5.73321      9.00119     10.85066         0.296383     -0.672273      0.590658
      8.33456      8.27454      5.30321         0.005111      0.002895     -0.077008
      8.18230      8.33503     12.76159         0.037248      0.038820     -0.067808
      9.40236      3.76828     15.25089         0.118837     -0.023744     -0.127802
      5.30111      2.10834     15.22462        -0.207943     -0.566531     -0.380010
      5.71657      4.89460     16.45345        -3.465042      1.635454     -1.453881
      0.68013      0.15666      2.41968        -0.011139     -0.012481      0.006688
      0.77674      0.28839     10.27115        -0.126391      0.017208     -0.088139
      2.92021      2.35439      6.28671         0.004919      0.016201      0.018302
      2.93509      1.82080     12.93944         0.016525     -0.034692     -0.043015
      1.48725      2.62644      2.51923         0.007106      0.035908     -0.002051
      1.50449      2.70336      9.72062        -0.029692     -0.169555     -0.097483
      4.05737      4.77897      6.27447         0.022846     -0.081068     -0.025268
      3.48485      4.26243     13.93362        -0.029112     -0.120548     -0.117719
      4.51547      3.01862      4.31122         0.039226     -0.020770     -0.006942
      4.35234      3.66185     11.25916        -0.456504     -0.701565      1.225680
      2.15280      4.25210      4.55288        -0.047586      0.021370      0.001411
      1.91742      3.96372     12.03136        -0.019830      0.004840     -0.033912
      2.58763      0.69299      8.34567         0.034847     -0.004123     -0.035325
      1.47969      0.68837     14.93565        -0.021713      0.024463      0.025421
      0.11914      1.41836      7.87318        -0.046293      0.025810     -0.045183
      8.74106      2.23733     15.42125        -0.057362      0.060653      0.054100
      0.47749      5.07869      2.56876        -0.006767     -0.011736      0.010419
      0.67346      5.14452     10.10211        -0.276089      0.166661     -0.468063
      2.98699      7.24018      6.28258        -0.014608      0.056572     -0.023910
      3.67928      6.70479     13.18700        -0.031740     -0.071474     -0.025674
      1.59822      7.43957      2.49717         0.004183     -0.004293      0.008497
      1.38621      7.59228      9.65365        -0.035962      0.118363      0.023141
      4.09230      9.67716      6.28416         0.019861     -0.034833      0.006451
      3.66026      9.20219     13.85697         0.015277      0.011250     -0.022621
      4.62673      7.89546      4.34654         0.021043      0.003563      0.013710
      4.26854      8.48829     11.32903         0.293588      0.119526     -0.245654
      2.25809      9.11915      4.50065        -0.026203      0.026591      0.013818
      1.80517      8.42195     12.17142        -0.015995      0.015982     -0.007365
      2.68258      5.63446      8.39551         0.067435      0.022142     -0.084885
      0.26254      6.26723      7.65904        -0.019073      0.062110     -0.092161
      8.99395      5.24527     15.89889        -0.021587     -0.100539      0.227027
      5.41966      9.63397      2.44706         0.011184     -0.011129      0.000046
      5.59094      0.79048     10.34187         0.088085     -0.041083      0.235838
      7.94797      1.90773      6.00750        -0.028434      0.032659      0.023346
      7.64029      1.95269     13.02729         0.025866      0.008516     -0.007518
      6.32127      2.31611      2.53522        -0.015578      0.020561     -0.004048
      6.40232      3.17232      9.60885         0.087254     -0.058834      0.178218
      8.54868      4.34355      6.64167        -0.014588     -0.095222     -0.049165
      8.97947      4.16909     13.72850        -0.033298     -0.003001     -0.062144
      9.48451      3.21744      4.35364         0.059346     -0.030285     -0.016223
      9.20524      3.18990     11.41077         1.078098     -0.326946     -1.745609
      6.96219      3.95791      4.55639        -0.050740      0.014389     -0.003581
      6.86354      4.24455     12.05327         0.016752      0.016210      0.012902
      7.37668      0.95853      8.42851        -0.083822      0.024210      0.066577
      6.50745      0.95591     15.24799         0.050464     -0.004708      0.027414
      4.93530      1.82047      7.91530         0.067764      0.014864      0.072263
      3.84140      1.47181     15.51439        -0.112568     -0.081481      0.015112
      5.38295      4.77343      2.47535        -0.005947      0.001085     -0.023111
      5.71103      5.65066     10.26152        -0.175293      0.056611     -0.338334
      8.03299      6.78748      5.88898        -0.034034      0.046560     -0.012421
      8.13890      6.99385     13.72046         0.001474      0.032941     -0.101671
      6.36138      7.17899      2.51733         0.012993      0.012805      0.000084
      6.30128      8.10329      9.62575        -0.002513      0.113967     -0.065241
      8.65088      9.21306      6.59520         0.008853     -0.033652      0.002408
      8.63807      9.52842     13.90637        -0.003659     -0.005018      0.008223
      9.58184      8.14126      4.28272         0.068739     -0.024941     -0.000050
      9.10970      8.08260     11.38462        -0.791938      0.336137      1.743503
      7.06457      8.87128      4.48811        -0.064074      0.041505     -0.018208
      6.74046      8.83376     12.16342         0.016347     -0.006016      0.008703
      7.54638      6.06967      8.42733        -0.015741     -0.010295     -0.018519
      6.53085      5.62268     15.30155         0.299020      0.460658     -1.293376
      5.05150      6.64868      7.82851         0.000993      0.019462     -0.059050
      3.97636      5.85509     15.87264         1.493460     -0.625736      1.003329
      5.54979      3.31602     16.25177        -0.408430     -0.561652     -0.222403
      5.27393      2.60664     13.65670         0.038666      0.072891     -0.119474
      8.07368      7.58536     16.36437        -0.019918      0.008680      0.029503
      1.17701      3.57005     15.77858         0.023423     -0.021673      0.018272
      1.62595      6.28692     14.68755         0.103347      0.026113     -0.041411
      6.50570      4.90143     17.80744        -1.140371     -0.066657      1.948999
      4.03080      6.39986     18.41461        -1.122658      0.606131     -0.251891
      0.98784      1.10046      2.51593         0.003075     -0.017062     -0.010166
      1.92887      2.91052      1.70251         0.007637     -0.015361      0.000265
      0.91756      5.97300      2.56970         0.010054      0.009594     -0.007494
      2.02938      7.68826      1.66312         0.000883     -0.014734      0.009168
      5.75480      0.82636      2.53414         0.003021     -0.016152     -0.024773
      6.69750      2.58163      1.68004         0.000502     -0.011940      0.008263
      5.75744      5.69562      2.54052         0.013244      0.017038     -0.006842
      6.75099      7.43171      1.66419         0.004366     -0.017796      0.010380
      5.98877      2.21189     13.11058         0.039186     -0.018829     -0.029843
      0.79770      0.13465     14.50725         0.010587     -0.005913     -0.003792
      7.47895      8.34860     16.27237        -0.001593      0.006334      0.028271
      1.44964      2.63018     15.81759         0.024466     -0.000407      0.002503
      1.18402      5.96504     15.49294         0.009494     -0.010222      0.073771
      7.38597      5.10720     18.05372         1.493230      0.694434      0.178040
      4.82731      5.93059     18.92578        -2.009584      1.403370     -2.644981
      3.38691      6.79667     17.28660         3.998611     -2.770670      2.876036
 -----------------------------------------------------------------------------------
    total drift:                                0.057361      0.054942      0.031573


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -842.2547620301 eV

  energy  without entropy=     -842.2800989638  energy(sigma->0) =     -842.26320767
 


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




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



volume of typ            1:     8.0 %

volume of typ            2:     5.1 %

volume of typ            3:     0.1 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.618   0.980   0.517   2.115
    2        0.619   0.978   0.513   2.110
    3        0.631   0.985   0.501   2.116
    4        0.627   0.982   0.503   2.113
    5        0.624   0.998   0.531   2.153
    6        0.619   0.975   0.509   2.103
    7        0.607   0.930   0.475   2.012
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.629   0.972   0.488   2.089
   11        0.627   0.983   0.505   2.115
   12        0.620   0.983   0.517   2.120
   13        0.619   0.975   0.508   2.102
   14        0.625   0.992   0.522   2.139
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.620   0.952   0.476   2.049
   18        0.629   0.982   0.501   2.112
   19        0.622   0.987   0.519   2.128
   20        0.617   0.981   0.519   2.118
   21        0.636   1.033   0.558   2.227
   22        0.619   0.988   0.526   2.134
   23        0.621   0.989   0.524   2.133
   24        0.620   0.950   0.475   2.045
   25        0.629   0.982   0.500   2.112
   26        0.615   0.966   0.502   2.083
   27        0.617   0.981   0.518   2.116
   28        0.600   0.896   0.436   1.932
   29        0.624   0.959   0.476   2.059
   30        0.629   0.986   0.504   2.119
   31        0.618   0.933   0.469   2.020
   32        1.239   2.973   0.009   4.220
   33        1.232   2.999   0.005   4.236
   34        1.235   2.987   0.006   4.227
   35        1.236   2.979   0.006   4.221
   36        1.238   2.972   0.010   4.220
   37        1.234   2.999   0.006   4.239
   38        1.233   2.996   0.005   4.234
   39        1.238   3.000   0.006   4.243
   40        1.235   2.990   0.006   4.230
   41        1.234   2.977   0.005   4.216
   42        1.234   2.991   0.005   4.230
   43        1.238   3.007   0.006   4.251
   44        1.235   2.991   0.006   4.232
   45        1.239   2.971   0.010   4.220
   46        1.230   3.005   0.005   4.240
   47        1.236   2.960   0.006   4.202
   48        1.239   2.972   0.009   4.220
   49        1.232   3.001   0.005   4.237
   50        1.235   2.988   0.006   4.228
   51        1.237   2.990   0.006   4.233
   52        1.238   2.972   0.010   4.219
   53        1.233   3.003   0.005   4.241
   54        1.233   2.993   0.005   4.231
   55        1.241   2.987   0.007   4.234
   56        1.235   2.991   0.006   4.231
   57        1.232   3.002   0.005   4.239
   58        1.234   2.992   0.005   4.231
   59        1.233   2.994   0.005   4.233
   60        1.236   2.989   0.006   4.231
   61        1.233   3.001   0.005   4.239
   62        1.240   2.955   0.006   4.201
   63        1.239   2.971   0.009   4.219
   64        1.235   2.992   0.006   4.233
   65        1.234   2.997   0.006   4.236
   66        1.242   2.991   0.007   4.240
   67        1.238   2.973   0.010   4.221
   68        1.236   2.988   0.006   4.230
   69        1.233   3.002   0.005   4.240
   70        1.242   2.998   0.007   4.246
   71        1.230   3.006   0.005   4.240
   72        1.233   3.022   0.006   4.260
   73        1.232   2.996   0.005   4.233
   74        1.238   2.998   0.006   4.242
   75        1.232   3.005   0.005   4.241
   76        1.241   2.954   0.007   4.202
   77        1.231   3.005   0.005   4.241
   78        1.243   2.972   0.008   4.222
   79        1.239   2.973   0.009   4.221
   80        1.234   3.001   0.006   4.240
   81        1.235   2.994   0.006   4.235
   82        1.229   2.973   0.005   4.207
   83        1.238   2.973   0.010   4.220
   84        1.234   2.998   0.006   4.237
   85        1.232   2.999   0.005   4.236
   86        1.234   2.950   0.005   4.188
   87        1.229   3.009   0.004   4.242
   88        1.238   2.959   0.006   4.203
   89        1.233   2.995   0.005   4.233
   90        1.229   2.980   0.004   4.214
   91        1.231   3.008   0.005   4.244
   92        1.240   3.007   0.007   4.254
   93        1.231   3.007   0.005   4.242
   94        1.252   2.853   0.005   4.110
   95        1.235   3.010   0.005   4.251
   96        1.245   2.986   0.010   4.241
   97        1.243   2.956   0.011   4.210
   98        1.246   2.957   0.011   4.215
   99        1.245   2.957   0.011   4.212
  100        1.229   3.034   0.010   4.273
  101        1.226   2.833   0.004   4.063
  102        0.138   0.006   0.000   0.145
  103        0.153   0.006   0.000   0.159
  104        0.138   0.006   0.000   0.145
  105        0.153   0.006   0.000   0.159
  106        0.138   0.006   0.000   0.145
  107        0.153   0.006   0.000   0.159
  108        0.138   0.006   0.000   0.145
  109        0.153   0.006   0.000   0.159
  110        0.147   0.006   0.000   0.154
  111        0.148   0.006   0.000   0.154
  112        0.152   0.006   0.000   0.158
  113        0.148   0.006   0.000   0.154
  114        0.151   0.006   0.000   0.158
  115        0.158   0.007   0.001   0.166
  116        0.125   0.004   0.000   0.129
  117        0.077   0.001   0.000   0.078
--------------------------------------------------
tot         108.03  239.22   16.12  363.37
 

 total amount of memory used by VASP MPI-rank0   426158. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12092. 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):     1072.403
                            User time (sec):      872.085
                          System time (sec):      200.318
                         Elapsed time (sec):     1072.849
  
                   Maximum memory used (kb):      941236.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       309479
                          Major page faults:            0
                 Voluntary context switches:        23071