iterations/neb0_image04_iter82_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)

Status: running
 vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex                        
  
 MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
 com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
 6685
 
 This VASP executable licensed from Materials Design, Inc.
 
 executed on                        Lin64 date 2025.07.02  04:14:44
 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  0.299  0.087  0.608-  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 1.60  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  0.345  0.536-  43 1.64  39 1.64  35 1.66  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  0.338  0.590  0.619-  39 1.62  99 1.63  51 1.64  94 1.66
  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  88 1.63  59 1.64
  13  0.358  0.871  0.228-  58 1.62  56 1.63  54 1.63  50 1.63
  14  0.345  0.837  0.539-  51 1.62  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  0.813  0.124  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  0.838  0.355  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  0.822  0.656  0.650-  92 1.63  97 1.64  82 1.65  62 1.69
  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 1.67
  27  0.855  0.849  0.226-  87 1.62  89 1.62  81 1.63  85 1.63
  28  0.841  0.858  0.545-  82 1.64  90 1.64  88 1.67  86 1.72
  29  0.967  0.388  0.651-  98 1.62  70 1.63  62 1.66  47 1.68
  30  0.540  0.216  0.648-  95 1.62  78 1.62  96 1.65  76 1.67
  31  0.576  0.512  0.694-  92 1.64  95 1.64 100 1.65  94 1.65
  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  0.298  0.185  0.551-   3 1.64   7 1.66
  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  0.357  0.435  0.595-  10 1.62   7 1.64
  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  0.513-   5 1.60   7 1.64
  44  0.266  0.071  0.356-   1 1.63   2 1.63
  45  0.148  0.070  0.636- 111 0.98   3 1.63
  46  0.012  0.146  0.336-  16 1.62   1 1.62
  47  0.895  0.233  0.659-  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  0.385  0.688  0.565-  14 1.62  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  0.374  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  0.186  0.858  0.519-  14 1.63  12 1.64
  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  0.925  0.538  0.680-  29 1.66  24 1.69
  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  0.204  0.557-  17 1.64  21 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  0.924  0.430  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  0.705  0.437  0.514-  21 1.60  19 1.63
  75  0.757  0.098  0.360-  15 1.62  16 1.62
  76  0.666  0.100  0.651-  17 1.65  30 1.67
  77  0.506  0.187  0.338-  15 1.62   2 1.62
  78  0.390  0.151  0.661-  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  0.844  0.720  0.585-  28 1.64  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  0.885  0.980  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 1.67
  89  0.725  0.910  0.192-  27 1.62  25 1.63
  90  0.692  0.907  0.519-  28 1.64  26 1.67
  91  0.774  0.623  0.360-  22 1.61  23 1.62
  92  0.678  0.572  0.644-  24 1.63  31 1.64
  93  0.518  0.682  0.334-  22 1.62   9 1.62
  94  0.431  0.591  0.678-  31 1.65  10 1.66
  95  0.566  0.344  0.691-  30 1.62  31 1.64
  96  0.537  0.262  0.580- 110 0.98  30 1.65
  97  0.828  0.776  0.699- 112 0.97  24 1.64
  98  0.123  0.366  0.672- 113 0.98  29 1.62
  99  0.186  0.649  0.635- 114 0.97  10 1.63
 100  0.645  0.546  0.757- 115 0.97  31 1.65
 101  0.401  0.616  0.792- 116 0.97 117 0.98
 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  0.614  0.225  0.558-  96 0.98
 111  0.077  0.013  0.619-  45 0.98
 112  0.772  0.857  0.695-  97 0.97
 113  0.151  0.270  0.675-  98 0.98
 114  0.137  0.610  0.667-  99 0.97
 115  0.745  0.541  0.757- 100 0.97
 116  0.498  0.632  0.800- 101 0.97
 117  0.384  0.660  0.756- 101 0.98
 
  LATTYP: Found a simple tetragonal cell.
 ALAT       =     9.7443200000
 C/A-ratio  =     2.4042395980
  
  Lattice vectors:
  
 A1 = (   9.7443200000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   9.7443200000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  23.4276800000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The constrained configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :    2224.4997

  direct lattice vectors                    reciprocal lattice vectors
     9.744320000  0.000000000  0.000000000     0.102623888  0.000000000  0.000000000
     0.000000000  9.744320000  0.000000000     0.000000000  0.102623888  0.000000000
     0.000000000  0.000000000 23.427680000     0.000000000  0.000000000  0.042684551

  length of vectors
     9.744320000  9.744320000 23.427680000     0.102623888  0.102623888  0.042684551

  position of ions in fractional coordinates (direct lattice)
     0.126375450  0.128919810  0.385945400
     0.372044600  0.122818360  0.307081140
     0.299444890  0.087270820  0.607631240
     0.098754660  0.396363280  0.149605890
     0.091750500  0.380817380  0.462496790
     0.349793920  0.369705280  0.228559080
     0.343803200  0.345252980  0.536234220
     0.127180760  0.630044270  0.381903530
     0.377937440  0.623114260  0.306591650
     0.337525450  0.590289720  0.618562300
     0.111841320  0.894877960  0.146512900
     0.086612610  0.874849490  0.463493530
     0.357945350  0.870609010  0.228424420
     0.345263470  0.836824590  0.539219610
     0.623120740  0.172055220  0.386659330
     0.867791580  0.097768140  0.308130770
     0.812760410  0.124047950  0.617394770
     0.594991240  0.367865590  0.148467950
     0.598344300  0.423545010  0.460915150
     0.845226950  0.346413570  0.229416780
     0.837739060  0.355203370  0.536110320
     0.630499440  0.677681050  0.385075330
     0.874189030  0.603484920  0.305004830
     0.822336690  0.655571460  0.649542240
     0.602297830  0.868391200  0.147530340
     0.588364490  0.923737220  0.463155620
     0.855324540  0.849165190  0.226365170
     0.840877670  0.857614790  0.544620510
     0.966785200  0.387811770  0.650979570
     0.540096040  0.215633590  0.648251600
     0.575967250  0.511780780  0.694312180
     0.069797280  0.016076620  0.103283030
     0.079711850  0.029595340  0.438419330
     0.299683470  0.241616580  0.268345370
     0.297753640  0.185375120  0.550909190
     0.152627170  0.269535860  0.107532220
     0.154396910  0.277429470  0.414920370
     0.416383490  0.490435990  0.267822790
     0.357077470  0.434960620  0.595190420
     0.463395240  0.309782700  0.184022700
     0.446654460  0.375793310  0.480591990
     0.220928500  0.436366630  0.194337700
     0.197207800  0.407131770  0.513479460
     0.265553040  0.071117070  0.356231120
     0.148022480  0.070244930  0.636215920
     0.012226590  0.145558030  0.336063180
     0.894938170  0.232784090  0.659236440
     0.049001660  0.521195200  0.109646240
     0.069113070  0.527951150  0.431203830
     0.306536350  0.743015770  0.268168910
     0.385385520  0.687966940  0.565178530
     0.164015340  0.763477170  0.106590760
     0.142258330  0.779149460  0.412061900
     0.419967880  0.993107300  0.268236470
     0.373773530  0.943661000  0.591252450
     0.474812960  0.810262580  0.185530300
     0.438054170  0.871101010  0.483574700
     0.231734160  0.935842340  0.192108360
     0.185870910  0.858295890  0.519355780
     0.275296870  0.578229810  0.358358600
     0.026943220  0.643167600  0.326922520
     0.925216500  0.537740850  0.680223920
     0.556186430  0.988675300  0.104451720
     0.573763750  0.081122520  0.441438260
     0.815651800  0.195778470  0.256427260
     0.784120310  0.203638340  0.556906830
     0.648713400  0.237688230  0.108214840
     0.657030600  0.325555300  0.410149520
     0.877298620  0.445752450  0.283496540
     0.924241720  0.429962940  0.585804850
     0.973337730  0.330186080  0.185833320
     0.944677150  0.327359510  0.487063690
     0.714486690  0.406175750  0.194487420
     0.704755070  0.436771130  0.514378230
     0.757023620  0.098367930  0.359767150
     0.666079650  0.099907100  0.650938240
     0.506479600  0.186823210  0.337860890
     0.389887890  0.150717000  0.660902310
     0.552418840  0.489868350  0.105659010
     0.586087660  0.579892960  0.438008160
     0.824376510  0.696557110  0.251368310
     0.844486130  0.720307960  0.584962870
     0.652829290  0.736735910  0.107450990
     0.646662320  0.831590890  0.410870700
     0.887787000  0.945480190  0.281512970
     0.885301110  0.980421330  0.594119500
     0.983325480  0.835488210  0.182805940
     0.934873140  0.829467640  0.485947470
     0.724993590  0.910405040  0.191573100
     0.691894610  0.906566100  0.519247710
     0.774439330  0.622893030  0.359716800
     0.677622850  0.571772600  0.644408450
     0.518404930  0.682313640  0.334156250
     0.431464060  0.591009860  0.677513190
     0.565799120  0.343990280  0.690614890
     0.537023980  0.262490320  0.580385970
     0.828249670  0.775527000  0.698531500
     0.123442930  0.366160920  0.672474670
     0.185768670  0.649150470  0.634517400
     0.644789550  0.545850850  0.756903530
     0.401082600  0.616195950  0.792349590
     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
     0.613979670  0.225102530  0.558174240
     0.076953980  0.013017760  0.618825340
     0.771717970  0.857112550  0.694613800
     0.150602600  0.269555590  0.674534720
     0.137153780  0.609739560  0.666913450
     0.744652590  0.541248860  0.756554760
     0.498081500  0.632143230  0.800002880
     0.384188860  0.660452690  0.755607720

  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
   0.29944489  0.08727082  0.60763124
   0.09875466  0.39636328  0.14960589
   0.09175050  0.38081738  0.46249679
   0.34979392  0.36970528  0.22855908
   0.34380320  0.34525298  0.53623422
   0.12718076  0.63004427  0.38190353
   0.37793744  0.62311426  0.30659165
   0.33752545  0.59028972  0.61856230
   0.11184132  0.89487796  0.14651290
   0.08661261  0.87484949  0.46349353
   0.35794535  0.87060901  0.22842442
   0.34526347  0.83682459  0.53921961
   0.62312074  0.17205522  0.38665933
   0.86779158  0.09776814  0.30813077
   0.81276041  0.12404795  0.61739477
   0.59499124  0.36786559  0.14846795
   0.59834430  0.42354501  0.46091515
   0.84522695  0.34641357  0.22941678
   0.83773906  0.35520337  0.53611032
   0.63049944  0.67768105  0.38507533
   0.87418903  0.60348492  0.30500483
   0.82233669  0.65557146  0.64954224
   0.60229783  0.86839120  0.14753034
   0.58836449  0.92373722  0.46315562
   0.85532454  0.84916519  0.22636517
   0.84087767  0.85761479  0.54462051
   0.96678520  0.38781177  0.65097957
   0.54009604  0.21563359  0.64825160
   0.57596725  0.51178078  0.69431218
   0.06979728  0.01607662  0.10328303
   0.07971185  0.02959534  0.43841933
   0.29968347  0.24161658  0.26834537
   0.29775364  0.18537512  0.55090919
   0.15262717  0.26953586  0.10753222
   0.15439691  0.27742947  0.41492037
   0.41638349  0.49043599  0.26782279
   0.35707747  0.43496062  0.59519042
   0.46339524  0.30978270  0.18402270
   0.44665446  0.37579331  0.48059199
   0.22092850  0.43636663  0.19433770
   0.19720780  0.40713177  0.51347946
   0.26555304  0.07111707  0.35623112
   0.14802248  0.07024493  0.63621592
   0.01222659  0.14555803  0.33606318
   0.89493817  0.23278409  0.65923644
   0.04900166  0.52119520  0.10964624
   0.06911307  0.52795115  0.43120383
   0.30653635  0.74301577  0.26816891
   0.38538552  0.68796694  0.56517853
   0.16401534  0.76347717  0.10659076
   0.14225833  0.77914946  0.41206190
   0.41996788  0.99310730  0.26823647
   0.37377353  0.94366100  0.59125245
   0.47481296  0.81026258  0.18553030
   0.43805417  0.87110101  0.48357470
   0.23173416  0.93584234  0.19210836
   0.18587091  0.85829589  0.51935578
   0.27529687  0.57822981  0.35835860
   0.02694322  0.64316760  0.32692252
   0.92521650  0.53774085  0.68022392
   0.55618643  0.98867530  0.10445172
   0.57376375  0.08112252  0.44143826
   0.81565180  0.19577847  0.25642726
   0.78412031  0.20363834  0.55690683
   0.64871340  0.23768823  0.10821484
   0.65703060  0.32555530  0.41014952
   0.87729862  0.44575245  0.28349654
   0.92424172  0.42996294  0.58580485
   0.97333773  0.33018608  0.18583332
   0.94467715  0.32735951  0.48706369
   0.71448669  0.40617575  0.19448742
   0.70475507  0.43677113  0.51437823
   0.75702362  0.09836793  0.35976715
   0.66607965  0.09990710  0.65093824
   0.50647960  0.18682321  0.33786089
   0.38988789  0.15071700  0.66090231
   0.55241884  0.48986835  0.10565901
   0.58608766  0.57989296  0.43800816
   0.82437651  0.69655711  0.25136831
   0.84448613  0.72030796  0.58496287
   0.65282929  0.73673591  0.10745099
   0.64666232  0.83159089  0.41087070
   0.88778700  0.94548019  0.28151297
   0.88530111  0.98042133  0.59411950
   0.98332548  0.83548821  0.18280594
   0.93487314  0.82946764  0.48594747
   0.72499359  0.91040504  0.19157310
   0.69189461  0.90656610  0.51924771
   0.77443933  0.62289303  0.35971680
   0.67762285  0.57177260  0.64440845
   0.51840493  0.68231364  0.33415625
   0.43146406  0.59100986  0.67751319
   0.56579912  0.34399028  0.69061489
   0.53702398  0.26249032  0.58038597
   0.82824967  0.77552700  0.69853150
   0.12344293  0.36616092  0.67247467
   0.18576867  0.64915047  0.63451740
   0.64478955  0.54585085  0.75690353
   0.40108260  0.61619595  0.79234959
   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
   0.61397967  0.22510253  0.55817424
   0.07695398  0.01301776  0.61882534
   0.77171797  0.85711255  0.69461380
   0.15060260  0.26955559  0.67453472
   0.13715378  0.60973956  0.66691345
   0.74465259  0.54124886  0.75655476
   0.49808150  0.63214323  0.80000288
   0.38418886  0.66045269  0.75560772
 
 position of ions in cartesian coordinates  (Angst):
   1.23144282  1.25623588  9.04180533
   3.62532164  1.19678140  7.19419868
   2.91788683  0.85039480 14.23539025
   0.96229701  3.86229064  3.50491892
   0.89404623  3.71080641 10.83522680
   3.40850389  3.60252655  5.35460899
   3.35012840  3.36425552 12.56272371
   1.23929002  6.13935298  8.94711369
   3.68274336  6.07182475  7.18273107
   3.28895599  5.75197192 14.49147962
   1.08981761  8.71997720  3.43245734
   0.84398099  8.52481338 10.85857810
   3.48793403  8.48349279  5.35145422
   3.36435774  8.15428659 12.63266447
   6.07188789  1.67656112  9.05853105
   8.45603885  0.95268404  7.21878908
   7.91979752  1.20876292 14.46412711
   5.79778504  3.58460003  3.47825962
   5.83045833  4.12715811 10.79817264
   8.23616187  3.37556468  5.37470291
   8.16319748  3.46121530 12.55982102
   6.14378830  6.60354101  9.02142161
   8.51837765  5.88055018  7.14555556
   8.01311186  6.38809809 15.21726775
   5.86898279  8.46188174  3.45629360
   5.73321187  9.00119107 10.85066166
   8.33455602  8.27453734  5.30321077
   8.19378110  8.35687295 12.75919503
   9.42066436  3.77896199 15.25094105
   5.26286864  2.10120270 15.18703104
   5.61240919  4.98695569 16.26612357
   0.68012703  0.15665573  2.41968178
   0.77673777  0.28838646 10.27114777
   2.92021163  2.35438927  6.28670946
   2.90140675  1.80635449 12.90652421
   1.48724799  2.62644367  2.51923044
   1.50449290  2.70336153  9.72062165
   4.05737397  4.77896523  6.27446662
   3.47947713  4.23839547 13.94393070
   4.51547151  3.01862176  4.31122493
   4.35234399  3.66185027 11.25915535
   2.15279800  4.25209608  4.55288145
   1.92165591  3.96722225 12.02963248
   2.58763380  0.69298749  8.34566869
   1.44237841  0.68448908 14.90506298
   0.11913981  1.41836402  7.87318064
   8.72056391  2.26832266 15.44438036
   0.47748786  5.07869281  2.56875702
   0.67345987  5.14452495 10.10210534
   2.98698829  7.24018343  6.28257541
   3.75531983  6.70377001 13.24082174
   1.59821796  7.43956586  2.49717422
   1.38621069  7.59228167  9.65365433
   4.09230141  9.67715533  6.28415818
   3.64216888  9.19533476 13.85167320
   4.62672942  7.89545786  4.34654450
   4.26854001  8.48828699 11.32903333
   2.25809181  9.11914723  4.50065318
   1.81118563  8.36350981 12.16730102
   2.68258080  5.63445630  8.39551061
   0.26254336  6.26723091  7.65903618
   9.01560565  5.23991892 15.93606833
   5.41965855  9.63396850  2.44706147
   5.59093758  0.79048379 10.34187430
   7.94797215  1.90772806  6.00749579
   7.64071922  1.98431715 13.04703500
   6.32127096  2.31611017  2.53522264
   6.40231642  3.17231502  9.60885171
   8.54867849  4.34355451  6.64166622
   9.00610708  4.18969648 13.72404857
   9.48451431  3.21743882  4.35364355
   9.20523645  3.18989582 11.41077227
   6.96218694  3.95790648  4.55638904
   6.86735892  4.25603766 12.05068857
   7.37668040  0.95852859  8.42850966
   6.49049326  0.97352675 15.24997279
   4.93529930  1.82046514  7.91529682
   3.79919236  1.46863468 15.48340783
   5.38294595  4.77343396  2.47534548
   5.71102571  5.65066257 10.26151501
   8.03298851  6.78747538  5.88897633
   8.22894309  7.01891126 13.70432293
   6.36137751  7.17899046  2.51732741
   6.30128458  8.10328774  9.62574728
   8.65088062  9.21306153  6.59519578
   8.62665731  9.55353917 13.91884153
   9.58183814  8.14126447  4.28271906
   9.10970304  8.08259811 11.38462182
   7.06456954  8.87127804  4.48811328
   6.74204249  8.83387018 12.16476919
   7.54638465  6.06966901  8.42733008
   6.60297389  5.57153518 15.09699496
   5.05150353  6.64868245  7.82850569
   4.20432387  5.75898920 15.87256221
   5.51332768  3.35195137 16.17950465
   5.23293351  2.55778967 13.59709678
   8.07072982  7.55698326 16.36497245
   1.20286741  3.56798918 15.75452138
   1.81018937  6.32552991 14.86527060
   6.28303571  5.31894535 17.73249369
   3.90827720  6.00441052 18.56291264
   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
   5.98281438  2.19347109 13.07672748
   0.74986421  0.12684922 14.49764204
   7.51986685  8.35197896 16.27318983
   1.46751993  2.62663593 15.80278357
   1.33647032  5.94149739 15.62423489
   7.25613313  5.27410209 17.72432282
   4.85346552  6.15980592 18.74221147
   3.74365919  6.43566236 17.70213587
 


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


 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   426160. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12094. 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         1352 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.136
 Maximum number of real-space cells 4x 4x 2
 Maximum number of reciprocal cells 2x 2x 5



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



 eigenvalue-minimisations  :  2892
 total energy-change (2. order) : 0.4236805E+04  (-0.2386614E+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  =     46249.70640956
  -Hartree energ DENC   =    -76354.60757907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.09275268
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =        -0.01137228
  eigenvalues    EBANDS =     -1931.43534638
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4236.80478091 eV

  energy without entropy =     4236.81615319  energy(sigma->0) =     4236.80857167


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




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



 eigenvalue-minimisations  :  3351
 total energy-change (2. order) :-0.4665540E+04  (-0.4568434E+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  =     46249.70640956
  -Hartree energ DENC   =    -76354.60757907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.09275268
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01847763
  eigenvalues    EBANDS =     -6597.00535228
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -428.73537508 eV

  energy without entropy =     -428.75385271  energy(sigma->0) =     -428.74153429


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5141905E+03  (-0.5119511E+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  =     46249.70640956
  -Hartree energ DENC   =    -76354.60757907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.09275268
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01205359
  eigenvalues    EBANDS =     -7111.18938565
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -942.92583249 eV

  energy without entropy =     -942.93788609  energy(sigma->0) =     -942.92985036


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.1232907E+02  (-0.1228229E+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  =     46249.70640956
  -Hartree energ DENC   =    -76354.60757907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.09275268
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01202632
  eigenvalues    EBANDS =     -7123.51842510
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.25489921 eV

  energy without entropy =     -955.26692553  energy(sigma->0) =     -955.25890798


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




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



 eigenvalue-minimisations  :  3210
 total energy-change (2. order) :-0.4054706E+00  (-0.4049264E+00)
 number of electron     559.9999686 magnetization 
 augmentation part       51.8838719 magnetization 

 Broyden mixing:
  rms(total) = 0.81220E+01    rms(broyden)= 0.81164E+01
  rms(prec ) = 0.84336E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46249.70640956
  -Hartree energ DENC   =    -76354.60757907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.09275268
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01200932
  eigenvalues    EBANDS =     -7123.92387866
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.66036977 eV

  energy without entropy =     -955.67237909  energy(sigma->0) =     -955.66437287


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) : 0.1080104E+03  (-0.4704735E+02)
 number of electron     559.9999739 magnetization 
 augmentation part       42.2441565 magnetization 

 Broyden mixing:
  rms(total) = 0.37620E+01    rms(broyden)= 0.37597E+01
  rms(prec ) = 0.37947E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1348
  1.1348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46249.70640956
  -Hartree energ DENC   =    -77659.16004862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.98836785
  PAW double counting   =     45898.92111464   -45502.27540264
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5771.55920275
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.64999511 eV

  energy without entropy =     -847.66159096  energy(sigma->0) =     -847.65386039


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




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



 eigenvalue-minimisations  :  3543
 total energy-change (2. order) : 0.4575974E+00  (-0.1443321E+01)
 number of electron     559.9999742 magnetization 
 augmentation part       41.5629958 magnetization 

 Broyden mixing:
  rms(total) = 0.14609E+01    rms(broyden)= 0.14607E+01
  rms(prec ) = 0.14889E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2784
  1.2784  1.2784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46249.70640956
  -Hartree energ DENC   =    -77868.17604358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1811.13601243
  PAW double counting   =     65549.08980525   -65152.11379794
  entropy T*S    EENTRO =         0.01159583
  eigenvalues    EBANDS =     -5573.56355027
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.19239772 eV

  energy without entropy =     -847.20399355  energy(sigma->0) =     -847.19626300


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




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



 eigenvalue-minimisations  :  3174
 total energy-change (2. order) : 0.3346475E+00  (-0.9657334E-01)
 number of electron     559.9999741 magnetization 
 augmentation part       41.7769793 magnetization 

 Broyden mixing:
  rms(total) = 0.59330E+00    rms(broyden)= 0.59328E+00
  rms(prec ) = 0.61065E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5572
  1.0863  1.0863  2.4989

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46249.70640956
  -Hartree energ DENC   =    -77965.86725284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1815.08682738
  PAW double counting   =     75562.66089721   -75165.73678458
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5479.43661380
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.85775023 eV

  energy without entropy =     -846.86934607  energy(sigma->0) =     -846.86161551


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.5013893E-01  (-0.4086499E-01)
 number of electron     559.9999741 magnetization 
 augmentation part       41.7015434 magnetization 

 Broyden mixing:
  rms(total) = 0.85285E-01    rms(broyden)= 0.85239E-01
  rms(prec ) = 0.96155E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5010
  2.5213  1.0376  1.0376  1.4076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46249.70640956
  -Hartree energ DENC   =    -78091.44881330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.99763164
  PAW double counting   =     83390.17529723   -82993.82333504
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5359.14356822
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.80761131 eV

  energy without entropy =     -846.81920714  energy(sigma->0) =     -846.81147658


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.4873664E-02  (-0.7281472E-02)
 number of electron     559.9999741 magnetization 
 augmentation part       41.6584601 magnetization 

 Broyden mixing:
  rms(total) = 0.59333E-01    rms(broyden)= 0.59303E-01
  rms(prec ) = 0.67753E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3814
  2.5546  1.6538  1.0262  1.0262  0.6465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46249.70640956
  -Hartree energ DENC   =    -78115.52329611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.55718127
  PAW double counting   =     82965.00392348   -82568.61538734
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5335.67008265
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.81248497 eV

  energy without entropy =     -846.82408081  energy(sigma->0) =     -846.81635025


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.9942199E-03  (-0.6540902E-03)
 number of electron     559.9999741 magnetization 
 augmentation part       41.6721550 magnetization 

 Broyden mixing:
  rms(total) = 0.33984E-01    rms(broyden)= 0.33981E-01
  rms(prec ) = 0.43053E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4739
  2.4996  2.2471  1.0342  1.0342  1.0141  1.0141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46249.70640956
  -Hartree energ DENC   =    -78126.52093507
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.66073828
  PAW double counting   =     82759.60217261   -82363.13306910
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5324.85557385
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.81149075 eV

  energy without entropy =     -846.82308659  energy(sigma->0) =     -846.81535603


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




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



 eigenvalue-minimisations  :  3075
 total energy-change (2. order) :-0.1052869E-03  (-0.7296788E-03)
 number of electron     559.9999741 magnetization 
 augmentation part       41.6723663 magnetization 

 Broyden mixing:
  rms(total) = 0.11910E-01    rms(broyden)= 0.11897E-01
  rms(prec ) = 0.21191E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4976
  2.9300  2.5223  1.1451  1.1451  0.9044  0.9183  0.9183

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46249.70640956
  -Hartree energ DENC   =    -78144.64531316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.80793843
  PAW double counting   =     82431.18752816   -82034.65147122
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5306.94545463
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.81159604 eV

  energy without entropy =     -846.82319188  energy(sigma->0) =     -846.81546132


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




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



 eigenvalue-minimisations  :  3165
 total energy-change (2. order) :-0.2692570E-02  (-0.4431354E-03)
 number of electron     559.9999741 magnetization 
 augmentation part       41.6777624 magnetization 

 Broyden mixing:
  rms(total) = 0.13741E-01    rms(broyden)= 0.13735E-01
  rms(prec ) = 0.18002E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5008
  3.1271  2.5427  1.1401  1.1401  1.1428  1.1428  0.8854  0.8854

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46249.70640956
  -Hartree energ DENC   =    -78157.81892279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.87909864
  PAW double counting   =     82333.75988887   -81937.17466153
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5293.89486819
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.81428861 eV

  energy without entropy =     -846.82588445  energy(sigma->0) =     -846.81815389


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




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



 eigenvalue-minimisations  :  3093
 total energy-change (2. order) :-0.3778134E-02  (-0.3005171E-03)
 number of electron     559.9999741 magnetization 
 augmentation part       41.6771221 magnetization 

 Broyden mixing:
  rms(total) = 0.96958E-02    rms(broyden)= 0.96872E-02
  rms(prec ) = 0.12632E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5889
  3.4576  2.4298  2.2063  1.1265  1.1265  0.9229  1.0176  1.0063  1.0063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46249.70640956
  -Hartree energ DENC   =    -78165.71862237
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.90852041
  PAW double counting   =     82379.32346220   -81982.73607584
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5286.03052754
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.81806674 eV

  energy without entropy =     -846.82966258  energy(sigma->0) =     -846.82193202


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) :-0.4672257E-02  (-0.1165341E-03)
 number of electron     559.9999741 magnetization 
 augmentation part       41.6752334 magnetization 

 Broyden mixing:
  rms(total) = 0.35736E-02    rms(broyden)= 0.35677E-02
  rms(prec ) = 0.55333E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7068
  4.7958  2.7598  2.4881  1.0781  1.0781  1.0808  1.0808  0.9073  0.9073  0.8920

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46249.70640956
  -Hartree energ DENC   =    -78174.70751471
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.94401561
  PAW double counting   =     82481.66505567   -82085.08507719
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5277.07439478
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.82273900 eV

  energy without entropy =     -846.83433484  energy(sigma->0) =     -846.82660428


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) :-0.2243143E-02  (-0.4541998E-04)
 number of electron     559.9999741 magnetization 
 augmentation part       41.6737026 magnetization 

 Broyden mixing:
  rms(total) = 0.37284E-02    rms(broyden)= 0.37271E-02
  rms(prec ) = 0.44478E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7137
  5.3212  2.8076  2.4816  1.0140  1.0140  1.0439  1.0439  1.1368  1.1368  0.8918
  0.9595

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46249.70640956
  -Hartree energ DENC   =    -78179.37069342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.95192901
  PAW double counting   =     82497.61472211   -82101.03894441
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5272.41717182
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.82498214 eV

  energy without entropy =     -846.83657798  energy(sigma->0) =     -846.82884742


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.1168591E-02  (-0.2029735E-04)
 number of electron     559.9999741 magnetization 
 augmentation part       41.6738096 magnetization 

 Broyden mixing:
  rms(total) = 0.24610E-02    rms(broyden)= 0.24594E-02
  rms(prec ) = 0.29575E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7262
  5.6513  2.8003  2.4551  1.3536  1.3536  1.0001  1.0001  1.2504  1.0562  1.0562
  0.8685  0.8685

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46249.70640956
  -Hartree energ DENC   =    -78180.66458716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.94739972
  PAW double counting   =     82482.52244194   -82085.94745313
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5271.11912850
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.82615073 eV

  energy without entropy =     -846.83774658  energy(sigma->0) =     -846.83001601


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




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



 eigenvalue-minimisations  :  2391
 total energy-change (2. order) :-0.7665457E-03  (-0.2918791E-05)
 number of electron     559.9999741 magnetization 
 augmentation part       41.6740812 magnetization 

 Broyden mixing:
  rms(total) = 0.13259E-02    rms(broyden)= 0.13257E-02
  rms(prec ) = 0.17177E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8722
  6.8894  3.2093  2.5567  2.4680  0.9723  0.9723  1.1901  1.1901  1.0437  1.0437
  0.8895  0.9570  0.9570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46249.70640956
  -Hartree energ DENC   =    -78181.38534440
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.94367852
  PAW double counting   =     82470.63568521   -82074.06116117
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5270.39495183
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.82691728 eV

  energy without entropy =     -846.83851312  energy(sigma->0) =     -846.83078256


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




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



 eigenvalue-minimisations  :  2661
 total energy-change (2. order) :-0.5856533E-03  (-0.3983904E-05)
 number of electron     559.9999741 magnetization 
 augmentation part       41.6744214 magnetization 

 Broyden mixing:
  rms(total) = 0.74450E-03    rms(broyden)= 0.74390E-03
  rms(prec ) = 0.89526E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8661
  7.1273  3.4496  2.6013  2.4855  1.2597  1.2597  0.9957  0.9957  1.0230  1.0230
  0.8722  0.8722  1.0801  1.0801

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46249.70640956
  -Hartree energ DENC   =    -78182.14680283
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.94122058
  PAW double counting   =     82464.84810303   -82068.27448596
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5269.63071413
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.82750293 eV

  energy without entropy =     -846.83909877  energy(sigma->0) =     -846.83136821


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




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



 eigenvalue-minimisations  :  2670
 total energy-change (2. order) :-0.1094853E-03  (-0.3152929E-05)
 number of electron     559.9999741 magnetization 
 augmentation part       41.6741214 magnetization 

 Broyden mixing:
  rms(total) = 0.65708E-03    rms(broyden)= 0.65598E-03
  rms(prec ) = 0.73181E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8271
  7.3724  3.5997  2.7939  2.4793  1.2987  1.2987  0.9908  0.9908  1.1288  1.1050
  0.9192  0.9192  0.9685  0.8156  0.7259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46249.70640956
  -Hartree energ DENC   =    -78182.28995904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.94405928
  PAW double counting   =     82466.27650828   -82069.70297181
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5269.49042551
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.82761242 eV

  energy without entropy =     -846.83920826  energy(sigma->0) =     -846.83147770


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




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



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.3943245E-04  (-0.3558878E-06)
 number of electron     559.9999741 magnetization 
 augmentation part       41.6742619 magnetization 

 Broyden mixing:
  rms(total) = 0.59922E-03    rms(broyden)= 0.59917E-03
  rms(prec ) = 0.64488E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8367
  7.4759  3.7996  2.8146  2.4634  1.6808  1.2555  1.2555  1.0600  1.0600  0.8652
  0.8854  0.8854  0.9707  0.9707  0.9723  0.9723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46249.70640956
  -Hartree energ DENC   =    -78182.33632024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.94394962
  PAW double counting   =     82465.70524344   -82069.13060693
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5269.44509412
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.82765185 eV

  energy without entropy =     -846.83924769  energy(sigma->0) =     -846.83151713


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




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



 eigenvalue-minimisations  :  2004
 total energy-change (2. order) :-0.2076609E-04  (-0.2124605E-06)
 number of electron     559.9999741 magnetization 
 augmentation part       41.6743092 magnetization 

 Broyden mixing:
  rms(total) = 0.28782E-03    rms(broyden)= 0.28772E-03
  rms(prec ) = 0.31893E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9154
  7.9334  4.7419  2.9412  2.4944  2.2117  1.2687  1.2687  0.9978  0.9978  1.0324
  1.0324  1.0088  1.0088  0.8601  0.8601  0.9520  0.9520

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46249.70640956
  -Hartree energ DENC   =    -78182.37144005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.94440423
  PAW double counting   =     82467.82690253   -82071.25166127
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5269.41105446
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.82767262 eV

  energy without entropy =     -846.83926846  energy(sigma->0) =     -846.83153790


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




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



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.7271490E-05  (-0.1678278E-06)
 number of electron     559.9999741 magnetization 
 augmentation part       41.6743092 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46249.70640956
  -Hartree energ DENC   =    -78182.41842230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.94496163
  PAW double counting   =     82468.36784440   -82071.79234358
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5269.36489643
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.82767989 eV

  energy without entropy =     -846.83927573  energy(sigma->0) =     -846.83154517


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




 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 -90.3081       2 -90.2958       3 -90.2097       4 -89.9524       5 -90.0480
       6 -90.2172       7 -90.3914       8 -90.1667       9 -90.2340      10 -90.1375
      11 -89.9282      12 -90.4328      13 -90.2059      14 -90.3303      15 -90.4497
      16 -90.2777      17 -91.1892      18 -89.9664      19 -90.3856      20 -90.1888
      21 -90.4678      22 -90.2311      23 -90.1647      24 -90.6563      25 -89.9490
      26 -90.5801      27 -90.1842      28 -91.1967      29 -90.7799      30 -90.6455
      31 -90.5053      32 -75.4451      33 -76.3353      34 -76.1475      35 -75.9822
      36 -76.4546      37 -76.1078      38 -76.1381      39 -75.8806      40 -76.0586
      41 -76.2329      42 -76.0670      43 -75.6811      44 -76.1911      45 -76.2876
      46 -76.1951      47 -76.7436      48 -75.4691      49 -75.9681      50 -76.0976
      51 -76.1647      52 -76.4274      53 -76.1756      54 -76.1560      55 -76.1838
      56 -76.0484      57 -76.3225      58 -76.0492      59 -76.3504      60 -76.1089
      61 -76.0617      62 -76.5270      63 -75.4755      64 -76.5071      65 -76.1303
      66 -76.9285      67 -76.5074      68 -76.4195      69 -76.1115      70 -76.6028
      71 -76.0696      72 -76.3600      73 -76.0536      74 -76.5323      75 -76.2681
      76 -76.7718      77 -76.2846      78 -76.3547      79 -75.4947      80 -76.0940
      81 -76.0843      82 -76.5403      83 -76.4939      84 -76.2339      85 -76.1567
      86 -76.9425      87 -76.0475      88 -76.5226      89 -76.0381      90 -76.4933
      91 -76.1699      92 -76.1328      93 -76.1800      94 -76.1988      95 -76.5295
      96 -76.5450      97 -76.3510      98 -76.3499      99 -75.9825     100 -76.3022
     101 -74.8230     102 -38.9319     103 -40.6636     104 -38.9658     105 -40.6253
     106 -38.9461     107 -40.7118     108 -38.9710     109 -40.6975     110 -40.4682
     111 -40.2859     112 -40.6116     113 -40.2318     114 -40.0830     115 -40.5065
     116 -38.8170     117 -38.8544
 
 
 
 E-fermi :  -1.3111     XC(G=0):  -6.1380     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4291      2.00000
      2     -21.8624      2.00000
      3     -21.8405      2.00000
      4     -21.7204      2.00000
      5     -21.6274      2.00000
      6     -21.5963      2.00000
      7     -21.5495      2.00000
      8     -21.4735      2.00000
      9     -21.4287      2.00000
     10     -21.4075      2.00000
     11     -21.3883      2.00000
     12     -21.3513      2.00000
     13     -21.3069      2.00000
     14     -21.2036      2.00000
     15     -21.1121      2.00000
     16     -21.1081      2.00000
     17     -21.0769      2.00000
     18     -21.0553      2.00000
     19     -21.0120      2.00000
     20     -21.0066      2.00000
     21     -20.9524      2.00000
     22     -20.8757      2.00000
     23     -20.8682      2.00000
     24     -20.7836      2.00000
     25     -20.7602      2.00000
     26     -20.7093      2.00000
     27     -20.6181      2.00000
     28     -20.5625      2.00000
     29     -20.5303      2.00000
     30     -20.4933      2.00000
     31     -20.4152      2.00000
     32     -20.3990      2.00000
     33     -20.3836      2.00000
     34     -20.3336      2.00000
     35     -20.3219      2.00000
     36     -20.3157      2.00000
     37     -20.2907      2.00000
     38     -20.2415      2.00000
     39     -20.1526      2.00000
     40     -20.1501      2.00000
     41     -20.1430      2.00000
     42     -20.1352      2.00000
     43     -20.1065      2.00000
     44     -20.0650      2.00000
     45     -20.0356      2.00000
     46     -20.0071      2.00000
     47     -19.9932      2.00000
     48     -19.9607      2.00000
     49     -19.9486      2.00000
     50     -19.9297      2.00000
     51     -19.8938      2.00000
     52     -19.8765      2.00000
     53     -19.8559      2.00000
     54     -19.8500      2.00000
     55     -19.8303      2.00000
     56     -19.8105      2.00000
     57     -19.8023      2.00000
     58     -19.7792      2.00000
     59     -19.7577      2.00000
     60     -19.7318      2.00000
     61     -19.7207      2.00000
     62     -19.6953      2.00000
     63     -19.6800      2.00000
     64     -19.6643      2.00000
     65     -19.6600      2.00000
     66     -19.6554      2.00000
     67     -19.5798      2.00000
     68     -19.5504      2.00000
     69     -19.5005      2.00000
     70     -19.4384      2.00000
     71     -11.7121      2.00000
     72     -11.2813      2.00000
     73     -11.1536      2.00000
     74     -10.9441      2.00000
     75     -10.9313      2.00000
     76     -10.8941      2.00000
     77     -10.8466      2.00000
     78     -10.7729      2.00000
     79     -10.7703      2.00000
     80     -10.7117      2.00000
     81     -10.4884      2.00000
     82     -10.0912      2.00000
     83     -10.0075      2.00000
     84      -9.9749      2.00000
     85      -9.9581      2.00000
     86      -9.9285      2.00000
     87      -9.9256      2.00000
     88      -9.8550      2.00000
     89      -9.8545      2.00000
     90      -9.6840      2.00000
     91      -9.6543      2.00000
     92      -9.4740      2.00000
     93      -9.1236      2.00000
     94      -9.0526      2.00000
     95      -8.9538      2.00000
     96      -8.9234      2.00000
     97      -8.8627      2.00000
     98      -8.8291      2.00000
     99      -8.7735      2.00000
    100      -8.7342      2.00000
    101      -8.7254      2.00000
    102      -8.5976      2.00000
    103      -8.5946      2.00000
    104      -8.5059      2.00000
    105      -8.4493      2.00000
    106      -8.3606      2.00000
    107      -8.3021      2.00000
    108      -8.2199      2.00000
    109      -8.1222      2.00000
    110      -8.1151      2.00000
    111      -8.1074      2.00000
    112      -8.0398      2.00000
    113      -8.0156      2.00000
    114      -7.9962      2.00000
    115      -7.9711      2.00000
    116      -7.9485      2.00000
    117      -7.9334      2.00000
    118      -7.9011      2.00000
    119      -7.8913      2.00000
    120      -7.8833      2.00000
    121      -7.8664      2.00000
    122      -7.8255      2.00000
    123      -7.8084      2.00000
    124      -7.7667      2.00000
    125      -7.7210      2.00000
    126      -7.6909      2.00000
    127      -7.6710      2.00000
    128      -7.6258      2.00000
    129      -7.5922      2.00000
    130      -7.5506      2.00000
    131      -7.5393      2.00000
    132      -7.5132      2.00000
    133      -7.4768      2.00000
    134      -7.4687      2.00000
    135      -7.4219      2.00000
    136      -7.3528      2.00000
    137      -7.3001      2.00000
    138      -7.2766      2.00000
    139      -7.1900      2.00000
    140      -7.0880      2.00000
    141      -6.9276      2.00000
    142      -6.6474      2.00000
    143      -6.2421      2.00000
    144      -6.0013      2.00000
    145      -5.9358      2.00000
    146      -5.8009      2.00000
    147      -5.7538      2.00000
    148      -5.7217      2.00000
    149      -5.6732      2.00000
    150      -5.6646      2.00000
    151      -5.6097      2.00000
    152      -5.6053      2.00000
    153      -5.5506      2.00000
    154      -5.5048      2.00000
    155      -5.4917      2.00000
    156      -5.4506      2.00000
    157      -5.4429      2.00000
    158      -5.4351      2.00000
    159      -5.3902      2.00000
    160      -5.3828      2.00000
    161      -5.3624      2.00000
    162      -5.3502      2.00000
    163      -5.3286      2.00000
    164      -5.2925      2.00000
    165      -5.2383      2.00000
    166      -5.2280      2.00000
    167      -5.2048      2.00000
    168      -5.1417      2.00000
    169      -5.0867      2.00000
    170      -5.0641      2.00000
    171      -5.0339      2.00000
    172      -5.0244      2.00000
    173      -5.0045      2.00000
    174      -4.9896      2.00000
    175      -4.9478      2.00000
    176      -4.9306      2.00000
    177      -4.8973      2.00000
    178      -4.8927      2.00000
    179      -4.8557      2.00000
    180      -4.8419      2.00000
    181      -4.8239      2.00000
    182      -4.8051      2.00000
    183      -4.7858      2.00000
    184      -4.7781      2.00000
    185      -4.7275      2.00000
    186      -4.7044      2.00000
    187      -4.6965      2.00000
    188      -4.6906      2.00000
    189      -4.6725      2.00000
    190      -4.6510      2.00000
    191      -4.6100      2.00000
    192      -4.5976      2.00000
    193      -4.5662      2.00000
    194      -4.5624      2.00000
    195      -4.5243      2.00000
    196      -4.5083      2.00000
    197      -4.4844      2.00000
    198      -4.4448      2.00000
    199      -4.4168      2.00000
    200      -4.4073      2.00000
    201      -4.3831      2.00000
    202      -4.3626      2.00000
    203      -4.3536      2.00000
    204      -4.3122      2.00000
    205      -4.3082      2.00000
    206      -4.2810      2.00000
    207      -4.2692      2.00000
    208      -4.2288      2.00000
    209      -4.2262      2.00000
    210      -4.1981      2.00000
    211      -4.1595      2.00000
    212      -4.1437      2.00000
    213      -4.1129      2.00000
    214      -4.0916      2.00000
    215      -4.0543      2.00000
    216      -4.0250      2.00000
    217      -4.0087      2.00000
    218      -3.9690      2.00000
    219      -3.9418      2.00000
    220      -3.9284      2.00000
    221      -3.9055      2.00000
    222      -3.8937      2.00000
    223      -3.8593      2.00000
    224      -3.8272      2.00000
    225      -3.8152      2.00000
    226      -3.8105      2.00000
    227      -3.7825      2.00000
    228      -3.7668      2.00000
    229      -3.7368      2.00000
    230      -3.7278      2.00000
    231      -3.7075      2.00000
    232      -3.6902      2.00000
    233      -3.6448      2.00000
    234      -3.6263      2.00000
    235      -3.6091      2.00000
    236      -3.5905      2.00000
    237      -3.5571      2.00000
    238      -3.5405      2.00000
    239      -3.5111      2.00000
    240      -3.4946      2.00000
    241      -3.4689      2.00000
    242      -3.4399      2.00000
    243      -3.4080      2.00000
    244      -3.3915      2.00000
    245      -3.3778      2.00000
    246      -3.3437      2.00000
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    249      -3.3106      2.00000
    250      -3.2846      2.00000
    251      -3.2517      2.00000
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    253      -3.2192      2.00000
    254      -3.2014      2.00000
    255      -3.1674      2.00000
    256      -3.1354      2.00000
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    258      -3.1191      2.00000
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    260      -3.0762      2.00000
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    262      -3.0382      2.00000
    263      -3.0216      2.00000
    264      -3.0047      2.00000
    265      -2.9766      2.00000
    266      -2.9634      2.00000
    267      -2.9272      2.00000
    268      -2.8906      2.00000
    269      -2.8611      2.00000
    270      -2.8340      2.00000
    271      -2.7975      2.00000
    272      -2.7289      2.00000
    273      -2.6938      2.00000
    274      -2.6631      2.00000
    275      -2.6429      2.00000
    276      -2.5631      2.00000
    277      -2.5020      2.00000
    278      -2.4397      2.00000
    279      -2.4268      2.00000
    280      -1.4793      1.99945
    281       2.5455     -0.00000
    282       3.1309     -0.00000
    283       3.6379     -0.00000
    284       4.0535      0.00000
    285       4.3762      0.00000
    286       4.4565      0.00000
    287       4.4887      0.00000
    288       4.5382      0.00000
    289       4.6456      0.00000
    290       4.8604      0.00000
    291       4.8818      0.00000
    292       5.1216      0.00000
    293       5.1610      0.00000
    294       5.1923      0.00000
    295       5.2368      0.00000
    296       5.2953      0.00000
    297       5.3730      0.00000
    298       5.3911      0.00000
    299       5.4608      0.00000
    300       5.5140      0.00000
    301       5.6270      0.00000
    302       5.6606      0.00000
    303       5.6710      0.00000
    304       5.7824      0.00000
    305       5.8680      0.00000
    306       5.9013      0.00000
    307       5.9965      0.00000
    308       6.0185      0.00000
    309       6.0893      0.00000
    310       6.0982      0.00000
    311       6.2087      0.00000
    312       6.2241      0.00000
    313       6.2359      0.00000
    314       6.2805      0.00000
    315       6.3342      0.00000
    316       6.3512      0.00000
    317       6.3745      0.00000
    318       6.4236      0.00000
    319       6.4422      0.00000
    320       6.4972      0.00000
    321       6.5469      0.00000
    322       6.5843      0.00000
    323       6.5985      0.00000
    324       6.6351      0.00000
    325       6.6443      0.00000
    326       6.6585      0.00000
    327       6.6982      0.00000
    328       6.7633      0.00000
    329       6.7735      0.00000
    330       6.8020      0.00000
    331       6.8195      0.00000
    332       6.8490      0.00000
    333       6.8746      0.00000
    334       6.8887      0.00000
    335       6.9153      0.00000
    336       6.9370      0.00000
    337       6.9981      0.00000
    338       7.0242      0.00000
    339       7.0670      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4121      2.00000
      2     -21.9197      2.00000
      3     -21.7911      2.00000
      4     -21.6898      2.00000
      5     -21.6750      2.00000
      6     -21.5815      2.00000
      7     -21.5463      2.00000
      8     -21.4908      2.00000
      9     -21.4197      2.00000
     10     -21.3673      2.00000
     11     -21.3225      2.00000
     12     -21.3022      2.00000
     13     -21.2909      2.00000
     14     -21.2804      2.00000
     15     -21.2622      2.00000
     16     -21.2260      2.00000
     17     -21.1859      2.00000
     18     -21.1485      2.00000
     19     -20.9537      2.00000
     20     -20.9376      2.00000
     21     -20.8341      2.00000
     22     -20.8276      2.00000
     23     -20.7907      2.00000
     24     -20.7840      2.00000
     25     -20.6794      2.00000
     26     -20.6709      2.00000
     27     -20.6313      2.00000
     28     -20.5972      2.00000
     29     -20.5671      2.00000
     30     -20.5066      2.00000
     31     -20.4362      2.00000
     32     -20.4120      2.00000
     33     -20.3728      2.00000
     34     -20.3410      2.00000
     35     -20.2999      2.00000
     36     -20.2607      2.00000
     37     -20.2399      2.00000
     38     -20.2246      2.00000
     39     -20.2036      2.00000
     40     -20.1793      2.00000
     41     -20.1405      2.00000
     42     -20.0976      2.00000
     43     -20.0569      2.00000
     44     -20.0423      2.00000
     45     -20.0185      2.00000
     46     -20.0095      2.00000
     47     -19.9990      2.00000
     48     -19.9771      2.00000
     49     -19.9661      2.00000
     50     -19.9469      2.00000
     51     -19.9098      2.00000
     52     -19.8797      2.00000
     53     -19.8703      2.00000
     54     -19.8511      2.00000
     55     -19.8389      2.00000
     56     -19.8153      2.00000
     57     -19.8071      2.00000
     58     -19.7704      2.00000
     59     -19.7592      2.00000
     60     -19.7454      2.00000
     61     -19.7331      2.00000
     62     -19.7235      2.00000
     63     -19.7188      2.00000
     64     -19.6700      2.00000
     65     -19.6641      2.00000
     66     -19.6507      2.00000
     67     -19.5704      2.00000
     68     -19.5493      2.00000
     69     -19.5008      2.00000
     70     -19.4383      2.00000
     71     -11.5003      2.00000
     72     -11.3729      2.00000
     73     -11.1977      2.00000
     74     -11.0520      2.00000
     75     -10.9705      2.00000
     76     -10.8636      2.00000
     77     -10.6937      2.00000
     78     -10.6357      2.00000
     79     -10.5915      2.00000
     80     -10.5717      2.00000
     81     -10.5450      2.00000
     82     -10.5064      2.00000
     83     -10.4296      2.00000
     84     -10.3417      2.00000
     85     -10.0101      2.00000
     86      -9.9363      2.00000
     87      -9.8706      2.00000
     88      -9.7433      2.00000
     89      -9.5733      2.00000
     90      -9.3083      2.00000
     91      -9.2669      2.00000
     92      -9.2170      2.00000
     93      -9.1871      2.00000
     94      -9.1612      2.00000
     95      -9.1166      2.00000
     96      -9.0988      2.00000
     97      -9.0633      2.00000
     98      -8.9400      2.00000
     99      -8.7765      2.00000
    100      -8.7391      2.00000
    101      -8.7051      2.00000
    102      -8.6648      2.00000
    103      -8.5980      2.00000
    104      -8.5329      2.00000
    105      -8.4633      2.00000
    106      -8.3411      2.00000
    107      -8.2409      2.00000
    108      -8.2212      2.00000
    109      -8.1357      2.00000
    110      -8.0872      2.00000
    111      -8.0407      2.00000
    112      -8.0335      2.00000
    113      -8.0251      2.00000
    114      -8.0056      2.00000
    115      -7.9693      2.00000
    116      -7.9497      2.00000
    117      -7.9066      2.00000
    118      -7.9044      2.00000
    119      -7.8682      2.00000
    120      -7.8641      2.00000
    121      -7.8232      2.00000
    122      -7.7902      2.00000
    123      -7.7651      2.00000
    124      -7.7371      2.00000
    125      -7.7181      2.00000
    126      -7.7031      2.00000
    127      -7.6906      2.00000
    128      -7.6538      2.00000
    129      -7.6303      2.00000
    130      -7.5723      2.00000
    131      -7.5559      2.00000
    132      -7.5242      2.00000
    133      -7.4982      2.00000
    134      -7.4524      2.00000
    135      -7.4285      2.00000
    136      -7.4063      2.00000
    137      -7.3328      2.00000
    138      -7.3095      2.00000
    139      -7.1387      2.00000
    140      -7.0796      2.00000
    141      -6.9159      2.00000
    142      -6.6905      2.00000
    143      -6.1674      2.00000
    144      -6.0221      2.00000
    145      -5.9196      2.00000
    146      -5.8227      2.00000
    147      -5.7519      2.00000
    148      -5.7281      2.00000
    149      -5.7036      2.00000
    150      -5.6549      2.00000
    151      -5.6379      2.00000
    152      -5.6017      2.00000
    153      -5.5514      2.00000
    154      -5.5248      2.00000
    155      -5.4992      2.00000
    156      -5.4412      2.00000
    157      -5.3898      2.00000
    158      -5.3745      2.00000
    159      -5.3489      2.00000
    160      -5.3428      2.00000
    161      -5.3244      2.00000
    162      -5.3033      2.00000
    163      -5.2841      2.00000
    164      -5.2395      2.00000
    165      -5.2318      2.00000
    166      -5.1911      2.00000
    167      -5.1833      2.00000
    168      -5.1566      2.00000
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    170      -5.1184      2.00000
    171      -5.0882      2.00000
    172      -5.0675      2.00000
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    174      -5.0205      2.00000
    175      -5.0016      2.00000
    176      -4.9830      2.00000
    177      -4.9535      2.00000
    178      -4.9396      2.00000
    179      -4.9042      2.00000
    180      -4.8561      2.00000
    181      -4.8292      2.00000
    182      -4.8097      2.00000
    183      -4.7766      2.00000
    184      -4.7504      2.00000
    185      -4.7352      2.00000
    186      -4.7242      2.00000
    187      -4.6823      2.00000
    188      -4.6739      2.00000
    189      -4.6392      2.00000
    190      -4.6132      2.00000
    191      -4.5882      2.00000
    192      -4.5719      2.00000
    193      -4.5221      2.00000
    194      -4.5191      2.00000
    195      -4.5017      2.00000
    196      -4.4769      2.00000
    197      -4.4562      2.00000
    198      -4.4470      2.00000
    199      -4.4288      2.00000
    200      -4.4049      2.00000
    201      -4.3734      2.00000
    202      -4.3486      2.00000
    203      -4.3312      2.00000
    204      -4.3118      2.00000
    205      -4.2825      2.00000
    206      -4.2739      2.00000
    207      -4.2462      2.00000
    208      -4.2245      2.00000
    209      -4.2148      2.00000
    210      -4.1957      2.00000
    211      -4.1440      2.00000
    212      -4.1315      2.00000
    213      -4.1185      2.00000
    214      -4.0919      2.00000
    215      -4.0626      2.00000
    216      -4.0547      2.00000
    217      -4.0432      2.00000
    218      -4.0296      2.00000
    219      -3.9551      2.00000
    220      -3.9224      2.00000
    221      -3.9081      2.00000
    222      -3.8677      2.00000
    223      -3.8542      2.00000
    224      -3.8474      2.00000
    225      -3.8280      2.00000
    226      -3.8158      2.00000
    227      -3.8010      2.00000
    228      -3.7856      2.00000
    229      -3.7672      2.00000
    230      -3.7296      2.00000
    231      -3.7142      2.00000
    232      -3.6982      2.00000
    233      -3.6700      2.00000
    234      -3.6466      2.00000
    235      -3.6409      2.00000
    236      -3.6069      2.00000
    237      -3.5862      2.00000
    238      -3.5634      2.00000
    239      -3.5382      2.00000
    240      -3.4939      2.00000
    241      -3.4751      2.00000
    242      -3.4043      2.00000
    243      -3.3921      2.00000
    244      -3.3686      2.00000
    245      -3.3550      2.00000
    246      -3.3404      2.00000
    247      -3.3213      2.00000
    248      -3.3111      2.00000
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    250      -3.2797      2.00000
    251      -3.2736      2.00000
    252      -3.2346      2.00000
    253      -3.1878      2.00000
    254      -3.1799      2.00000
    255      -3.1562      2.00000
    256      -3.1309      2.00000
    257      -3.1123      2.00000
    258      -3.1047      2.00000
    259      -3.0760      2.00000
    260      -3.0688      2.00000
    261      -3.0551      2.00000
    262      -3.0365      2.00000
    263      -3.0130      2.00000
    264      -2.9887      2.00000
    265      -2.9804      2.00000
    266      -2.9714      2.00000
    267      -2.9250      2.00000
    268      -2.8882      2.00000
    269      -2.8743      2.00000
    270      -2.8597      2.00000
    271      -2.7905      2.00000
    272      -2.7607      2.00000
    273      -2.6930      2.00000
    274      -2.6398      2.00000
    275      -2.6333      2.00000
    276      -2.5845      2.00000
    277      -2.5165      2.00000
    278      -2.4682      2.00000
    279      -2.4451      2.00000
    280      -1.4795      1.99991
    281       2.8170     -0.00000
    282       3.5761     -0.00000
    283       3.6582     -0.00000
    284       3.7457     -0.00000
    285       4.0045     -0.00000
    286       4.1877      0.00000
    287       4.3806      0.00000
    288       4.7344      0.00000
    289       4.7544      0.00000
    290       4.7622      0.00000
    291       4.8167      0.00000
    292       4.9030      0.00000
    293       4.9461      0.00000
    294       5.1369      0.00000
    295       5.1800      0.00000
    296       5.2694      0.00000
    297       5.4039      0.00000
    298       5.4652      0.00000
    299       5.5517      0.00000
    300       5.6386      0.00000
    301       5.6769      0.00000
    302       5.7507      0.00000
    303       5.7807      0.00000
    304       5.8190      0.00000
    305       5.8585      0.00000
    306       5.9505      0.00000
    307       6.0013      0.00000
    308       6.0497      0.00000
    309       6.0858      0.00000
    310       6.1370      0.00000
    311       6.1438      0.00000
    312       6.1769      0.00000
    313       6.2737      0.00000
    314       6.3079      0.00000
    315       6.3320      0.00000
    316       6.3714      0.00000
    317       6.4119      0.00000
    318       6.4489      0.00000
    319       6.5101      0.00000
    320       6.5331      0.00000
    321       6.5533      0.00000
    322       6.5946      0.00000
    323       6.6382      0.00000
    324       6.6575      0.00000
    325       6.6993      0.00000
    326       6.7158      0.00000
    327       6.7449      0.00000
    328       6.7724      0.00000
    329       6.7901      0.00000
    330       6.8146      0.00000
    331       6.8359      0.00000
    332       6.8535      0.00000
    333       6.8707      0.00000
    334       6.9086      0.00000
    335       6.9362      0.00000
    336       6.9534      0.00000
    337       6.9569      0.00000
    338       6.9823      0.00000
    339       7.0403      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.4167      2.00000
      2     -21.8694      2.00000
      3     -21.8012      2.00000
      4     -21.7315      2.00000
      5     -21.7001      2.00000
      6     -21.5638      2.00000
      7     -21.5385      2.00000
      8     -21.4735      2.00000
      9     -21.4250      2.00000
     10     -21.3544      2.00000
     11     -21.3492      2.00000
     12     -21.3181      2.00000
     13     -21.2853      2.00000
     14     -21.2687      2.00000
     15     -21.2524      2.00000
     16     -21.2307      2.00000
     17     -21.2108      2.00000
     18     -21.0757      2.00000
     19     -20.9715      2.00000
     20     -20.9573      2.00000
     21     -20.8779      2.00000
     22     -20.8419      2.00000
     23     -20.7846      2.00000
     24     -20.7429      2.00000
     25     -20.7042      2.00000
     26     -20.6781      2.00000
     27     -20.6168      2.00000
     28     -20.5693      2.00000
     29     -20.5622      2.00000
     30     -20.5336      2.00000
     31     -20.4607      2.00000
     32     -20.4036      2.00000
     33     -20.3927      2.00000
     34     -20.3403      2.00000
     35     -20.3012      2.00000
     36     -20.2356      2.00000
     37     -20.2224      2.00000
     38     -20.2156      2.00000
     39     -20.2138      2.00000
     40     -20.1979      2.00000
     41     -20.1452      2.00000
     42     -20.1048      2.00000
     43     -20.0696      2.00000
     44     -20.0422      2.00000
     45     -20.0230      2.00000
     46     -19.9980      2.00000
     47     -19.9870      2.00000
     48     -19.9582      2.00000
     49     -19.9311      2.00000
     50     -19.8935      2.00000
     51     -19.8843      2.00000
     52     -19.8831      2.00000
     53     -19.8614      2.00000
     54     -19.8610      2.00000
     55     -19.8443      2.00000
     56     -19.8308      2.00000
     57     -19.8191      2.00000
     58     -19.7855      2.00000
     59     -19.7706      2.00000
     60     -19.7623      2.00000
     61     -19.7433      2.00000
     62     -19.7200      2.00000
     63     -19.6858      2.00000
     64     -19.6653      2.00000
     65     -19.6498      2.00000
     66     -19.6321      2.00000
     67     -19.6200      2.00000
     68     -19.5956      2.00000
     69     -19.4923      2.00000
     70     -19.4353      2.00000
     71     -11.5301      2.00000
     72     -11.4278      2.00000
     73     -11.2016      2.00000
     74     -11.0423      2.00000
     75     -10.8629      2.00000
     76     -10.8291      2.00000
     77     -10.7280      2.00000
     78     -10.6561      2.00000
     79     -10.5860      2.00000
     80     -10.5162      2.00000
     81     -10.5078      2.00000
     82     -10.4858      2.00000
     83     -10.4474      2.00000
     84     -10.4389      2.00000
     85      -9.9470      2.00000
     86      -9.9396      2.00000
     87      -9.9204      2.00000
     88      -9.8192      2.00000
     89      -9.4186      2.00000
     90      -9.3179      2.00000
     91      -9.2876      2.00000
     92      -9.2561      2.00000
     93      -9.2033      2.00000
     94      -9.1569      2.00000
     95      -9.1231      2.00000
     96      -9.1020      2.00000
     97      -9.0771      2.00000
     98      -8.8789      2.00000
     99      -8.8439      2.00000
    100      -8.6773      2.00000
    101      -8.5968      2.00000
    102      -8.5485      2.00000
    103      -8.4462      2.00000
    104      -8.4412      2.00000
    105      -8.4239      2.00000
    106      -8.3971      2.00000
    107      -8.3648      2.00000
    108      -8.3415      2.00000
    109      -8.3040      2.00000
    110      -8.2054      2.00000
    111      -8.1538      2.00000
    112      -8.1137      2.00000
    113      -8.0534      2.00000
    114      -8.0143      2.00000
    115      -7.9677      2.00000
    116      -7.9354      2.00000
    117      -7.9168      2.00000
    118      -7.8697      2.00000
    119      -7.8479      2.00000
    120      -7.8226      2.00000
    121      -7.8062      2.00000
    122      -7.7945      2.00000
    123      -7.7627      2.00000
    124      -7.7344      2.00000
    125      -7.7198      2.00000
    126      -7.7027      2.00000
    127      -7.6742      2.00000
    128      -7.6300      2.00000
    129      -7.6017      2.00000
    130      -7.5938      2.00000
    131      -7.5703      2.00000
    132      -7.5201      2.00000
    133      -7.5080      2.00000
    134      -7.4939      2.00000
    135      -7.3839      2.00000
    136      -7.3645      2.00000
    137      -7.3554      2.00000
    138      -7.3028      2.00000
    139      -7.1979      2.00000
    140      -7.0782      2.00000
    141      -6.9395      2.00000
    142      -6.6406      2.00000
    143      -6.1949      2.00000
    144      -6.0033      2.00000
    145      -5.9681      2.00000
    146      -5.8425      2.00000
    147      -5.7380      2.00000
    148      -5.6566      2.00000
    149      -5.6345      2.00000
    150      -5.5884      2.00000
    151      -5.5838      2.00000
    152      -5.5562      2.00000
    153      -5.5478      2.00000
    154      -5.5297      2.00000
    155      -5.4947      2.00000
    156      -5.4629      2.00000
    157      -5.4506      2.00000
    158      -5.4007      2.00000
    159      -5.3895      2.00000
    160      -5.3703      2.00000
    161      -5.3351      2.00000
    162      -5.3126      2.00000
    163      -5.2899      2.00000
    164      -5.2275      2.00000
    165      -5.1881      2.00000
    166      -5.1677      2.00000
    167      -5.1569      2.00000
    168      -5.1468      2.00000
    169      -5.1190      2.00000
    170      -5.0867      2.00000
    171      -5.0703      2.00000
    172      -5.0545      2.00000
    173      -5.0238      2.00000
    174      -5.0067      2.00000
    175      -4.9642      2.00000
    176      -4.9497      2.00000
    177      -4.9178      2.00000
    178      -4.9015      2.00000
    179      -4.8900      2.00000
    180      -4.8342      2.00000
    181      -4.8177      2.00000
    182      -4.8039      2.00000
    183      -4.7913      2.00000
    184      -4.7705      2.00000
    185      -4.7575      2.00000
    186      -4.7342      2.00000
    187      -4.7160      2.00000
    188      -4.6880      2.00000
    189      -4.6740      2.00000
    190      -4.6466      2.00000
    191      -4.6250      2.00000
    192      -4.6180      2.00000
    193      -4.5781      2.00000
    194      -4.5660      2.00000
    195      -4.5370      2.00000
    196      -4.5058      2.00000
    197      -4.4747      2.00000
    198      -4.4431      2.00000
    199      -4.4340      2.00000
    200      -4.4026      2.00000
    201      -4.3602      2.00000
    202      -4.3327      2.00000
    203      -4.3150      2.00000
    204      -4.2962      2.00000
    205      -4.2755      2.00000
    206      -4.2539      2.00000
    207      -4.2217      2.00000
    208      -4.1974      2.00000
    209      -4.1908      2.00000
    210      -4.1424      2.00000
    211      -4.1285      2.00000
    212      -4.1190      2.00000
    213      -4.1121      2.00000
    214      -4.0818      2.00000
    215      -4.0594      2.00000
    216      -4.0363      2.00000
    217      -4.0210      2.00000
    218      -3.9926      2.00000
    219      -3.9794      2.00000
    220      -3.9681      2.00000
    221      -3.9656      2.00000
    222      -3.9240      2.00000
    223      -3.9144      2.00000
    224      -3.8829      2.00000
    225      -3.8713      2.00000
    226      -3.8218      2.00000
    227      -3.7904      2.00000
    228      -3.7866      2.00000
    229      -3.7297      2.00000
    230      -3.7170      2.00000
    231      -3.6856      2.00000
    232      -3.6815      2.00000
    233      -3.6798      2.00000
    234      -3.6529      2.00000
    235      -3.5951      2.00000
    236      -3.5887      2.00000
    237      -3.5825      2.00000
    238      -3.5526      2.00000
    239      -3.4952      2.00000
    240      -3.4504      2.00000
    241      -3.4348      2.00000
    242      -3.4277      2.00000
    243      -3.4202      2.00000
    244      -3.4003      2.00000
    245      -3.3901      2.00000
    246      -3.3273      2.00000
    247      -3.3056      2.00000
    248      -3.2986      2.00000
    249      -3.2725      2.00000
    250      -3.2646      2.00000
    251      -3.2457      2.00000
    252      -3.2357      2.00000
    253      -3.2196      2.00000
    254      -3.2001      2.00000
    255      -3.1968      2.00000
    256      -3.1611      2.00000
    257      -3.1296      2.00000
    258      -3.1164      2.00000
    259      -3.1059      2.00000
    260      -3.0959      2.00000
    261      -3.0615      2.00000
    262      -3.0557      2.00000
    263      -3.0257      2.00000
    264      -2.9857      2.00000
    265      -2.9567      2.00000
    266      -2.9438      2.00000
    267      -2.9207      2.00000
    268      -2.8901      2.00000
    269      -2.8800      2.00000
    270      -2.8614      2.00000
    271      -2.8309      2.00000
    272      -2.7402      2.00000
    273      -2.6675      2.00000
    274      -2.6595      2.00000
    275      -2.6225      2.00000
    276      -2.6162      2.00000
    277      -2.4792      2.00000
    278      -2.4695      2.00000
    279      -2.4487      2.00000
    280      -1.4796      2.00015
    281       3.0149     -0.00000
    282       3.3118     -0.00000
    283       3.6244     -0.00000
    284       3.6591     -0.00000
    285       4.0871      0.00000
    286       4.0995      0.00000
    287       4.4774      0.00000
    288       4.6449      0.00000
    289       4.7623      0.00000
    290       4.7728      0.00000
    291       4.8084      0.00000
    292       4.8840      0.00000
    293       5.0850      0.00000
    294       5.2068      0.00000
    295       5.2755      0.00000
    296       5.3371      0.00000
    297       5.3959      0.00000
    298       5.5143      0.00000
    299       5.5398      0.00000
    300       5.5995      0.00000
    301       5.6626      0.00000
    302       5.6697      0.00000
    303       5.7171      0.00000
    304       5.7633      0.00000
    305       5.9018      0.00000
    306       5.9189      0.00000
    307       5.9244      0.00000
    308       5.9839      0.00000
    309       6.0329      0.00000
    310       6.1078      0.00000
    311       6.1940      0.00000
    312       6.2515      0.00000
    313       6.2785      0.00000
    314       6.3014      0.00000
    315       6.4068      0.00000
    316       6.4124      0.00000
    317       6.4388      0.00000
    318       6.4578      0.00000
    319       6.4707      0.00000
    320       6.4977      0.00000
    321       6.5290      0.00000
    322       6.5349      0.00000
    323       6.6197      0.00000
    324       6.6298      0.00000
    325       6.6614      0.00000
    326       6.6864      0.00000
    327       6.7464      0.00000
    328       6.7644      0.00000
    329       6.7814      0.00000
    330       6.8036      0.00000
    331       6.8175      0.00000
    332       6.8600      0.00000
    333       6.8781      0.00000
    334       6.9353      0.00000
    335       6.9477      0.00000
    336       6.9887      0.00000
    337       7.0187      0.00000
    338       7.0593      0.00000
    339       7.0868      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.4008      2.00000
      2     -21.8919      2.00000
      3     -21.7811      2.00000
      4     -21.7140      2.00000
      5     -21.6483      2.00000
      6     -21.6166      2.00000
      7     -21.5510      2.00000
      8     -21.4854      2.00000
      9     -21.4685      2.00000
     10     -21.4339      2.00000
     11     -21.3772      2.00000
     12     -21.3462      2.00000
     13     -21.2921      2.00000
     14     -21.2649      2.00000
     15     -21.2030      2.00000
     16     -21.1697      2.00000
     17     -21.1072      2.00000
     18     -21.0816      2.00000
     19     -21.0502      2.00000
     20     -20.9368      2.00000
     21     -20.9235      2.00000
     22     -20.8919      2.00000
     23     -20.7987      2.00000
     24     -20.7503      2.00000
     25     -20.7042      2.00000
     26     -20.6458      2.00000
     27     -20.6159      2.00000
     28     -20.5391      2.00000
     29     -20.4976      2.00000
     30     -20.4585      2.00000
     31     -20.4305      2.00000
     32     -20.3974      2.00000
     33     -20.3760      2.00000
     34     -20.3617      2.00000
     35     -20.3338      2.00000
     36     -20.2905      2.00000
     37     -20.2171      2.00000
     38     -20.1810      2.00000
     39     -20.1507      2.00000
     40     -20.1084      2.00000
     41     -20.1017      2.00000
     42     -20.0930      2.00000
     43     -20.0756      2.00000
     44     -20.0550      2.00000
     45     -20.0397      2.00000
     46     -20.0103      2.00000
     47     -20.0072      2.00000
     48     -19.9931      2.00000
     49     -19.9655      2.00000
     50     -19.9276      2.00000
     51     -19.9022      2.00000
     52     -19.8782      2.00000
     53     -19.8741      2.00000
     54     -19.8654      2.00000
     55     -19.8462      2.00000
     56     -19.8326      2.00000
     57     -19.8164      2.00000
     58     -19.7885      2.00000
     59     -19.7666      2.00000
     60     -19.7512      2.00000
     61     -19.7412      2.00000
     62     -19.7381      2.00000
     63     -19.7230      2.00000
     64     -19.7159      2.00000
     65     -19.6365      2.00000
     66     -19.6215      2.00000
     67     -19.6159      2.00000
     68     -19.5933      2.00000
     69     -19.4929      2.00000
     70     -19.4344      2.00000
     71     -11.3769      2.00000
     72     -11.2058      2.00000
     73     -11.1464      2.00000
     74     -11.0803      2.00000
     75     -11.0566      2.00000
     76     -10.8725      2.00000
     77     -10.8255      2.00000
     78     -10.8006      2.00000
     79     -10.7410      2.00000
     80     -10.6769      2.00000
     81     -10.4909      2.00000
     82     -10.3999      2.00000
     83     -10.3195      2.00000
     84     -10.2711      2.00000
     85      -9.9891      2.00000
     86      -9.9700      2.00000
     87      -9.8254      2.00000
     88      -9.7124      2.00000
     89      -9.5093      2.00000
     90      -9.4576      2.00000
     91      -9.4152      2.00000
     92      -9.2571      2.00000
     93      -9.1957      2.00000
     94      -9.1120      2.00000
     95      -9.0903      2.00000
     96      -8.9630      2.00000
     97      -8.8963      2.00000
     98      -8.8008      2.00000
     99      -8.7832      2.00000
    100      -8.7572      2.00000
    101      -8.7010      2.00000
    102      -8.6519      2.00000
    103      -8.6042      2.00000
    104      -8.4526      2.00000
    105      -8.4372      2.00000
    106      -8.4291      2.00000
    107      -8.3566      2.00000
    108      -8.3240      2.00000
    109      -8.3029      2.00000
    110      -8.2003      2.00000
    111      -8.0908      2.00000
    112      -8.0514      2.00000
    113      -7.9821      2.00000
    114      -7.9708      2.00000
    115      -7.9552      2.00000
    116      -7.9290      2.00000
    117      -7.9020      2.00000
    118      -7.8910      2.00000
    119      -7.8650      2.00000
    120      -7.8429      2.00000
    121      -7.8083      2.00000
    122      -7.7938      2.00000
    123      -7.7744      2.00000
    124      -7.7580      2.00000
    125      -7.7134      2.00000
    126      -7.6840      2.00000
    127      -7.6775      2.00000
    128      -7.6432      2.00000
    129      -7.6294      2.00000
    130      -7.6009      2.00000
    131      -7.5690      2.00000
    132      -7.5152      2.00000
    133      -7.5049      2.00000
    134      -7.4962      2.00000
    135      -7.4366      2.00000
    136      -7.3916      2.00000
    137      -7.3794      2.00000
    138      -7.2990      2.00000
    139      -7.1147      2.00000
    140      -7.1038      2.00000
    141      -6.9334      2.00000
    142      -6.6910      2.00000
    143      -6.1166      2.00000
    144      -6.0172      2.00000
    145      -5.9228      2.00000
    146      -5.8212      2.00000
    147      -5.7302      2.00000
    148      -5.7207      2.00000
    149      -5.6519      2.00000
    150      -5.6149      2.00000
    151      -5.5943      2.00000
    152      -5.5495      2.00000
    153      -5.5410      2.00000
    154      -5.4946      2.00000
    155      -5.4855      2.00000
    156      -5.4678      2.00000
    157      -5.4190      2.00000
    158      -5.3946      2.00000
    159      -5.3559      2.00000
    160      -5.3255      2.00000
    161      -5.3053      2.00000
    162      -5.2999      2.00000
    163      -5.2561      2.00000
    164      -5.2507      2.00000
    165      -5.2174      2.00000
    166      -5.2115      2.00000
    167      -5.1882      2.00000
    168      -5.1702      2.00000
    169      -5.1451      2.00000
    170      -5.1255      2.00000
    171      -5.1043      2.00000
    172      -5.0650      2.00000
    173      -5.0345      2.00000
    174      -4.9959      2.00000
    175      -4.9775      2.00000
    176      -4.9266      2.00000
    177      -4.9005      2.00000
    178      -4.8918      2.00000
    179      -4.8666      2.00000
    180      -4.8447      2.00000
    181      -4.8261      2.00000
    182      -4.7974      2.00000
    183      -4.7954      2.00000
    184      -4.7750      2.00000
    185      -4.7615      2.00000
    186      -4.7488      2.00000
    187      -4.7283      2.00000
    188      -4.7082      2.00000
    189      -4.6630      2.00000
    190      -4.6472      2.00000
    191      -4.6349      2.00000
    192      -4.6087      2.00000
    193      -4.5586      2.00000
    194      -4.5433      2.00000
    195      -4.5096      2.00000
    196      -4.4647      2.00000
    197      -4.4337      2.00000
    198      -4.4180      2.00000
    199      -4.4010      2.00000
    200      -4.3794      2.00000
    201      -4.3557      2.00000
    202      -4.3250      2.00000
    203      -4.3145      2.00000
    204      -4.2871      2.00000
    205      -4.2521      2.00000
    206      -4.2423      2.00000
    207      -4.2158      2.00000
    208      -4.1966      2.00000
    209      -4.1808      2.00000
    210      -4.1730      2.00000
    211      -4.1630      2.00000
    212      -4.1411      2.00000
    213      -4.1264      2.00000
    214      -4.1187      2.00000
    215      -4.0874      2.00000
    216      -4.0394      2.00000
    217      -4.0133      2.00000
    218      -3.9839      2.00000
    219      -3.9606      2.00000
    220      -3.9436      2.00000
    221      -3.9357      2.00000
    222      -3.9003      2.00000
    223      -3.8820      2.00000
    224      -3.8792      2.00000
    225      -3.8622      2.00000
    226      -3.8495      2.00000
    227      -3.8085      2.00000
    228      -3.7972      2.00000
    229      -3.7689      2.00000
    230      -3.7639      2.00000
    231      -3.7148      2.00000
    232      -3.6955      2.00000
    233      -3.6883      2.00000
    234      -3.6623      2.00000
    235      -3.6569      2.00000
    236      -3.6020      2.00000
    237      -3.5844      2.00000
    238      -3.5515      2.00000
    239      -3.5345      2.00000
    240      -3.5018      2.00000
    241      -3.4913      2.00000
    242      -3.4489      2.00000
    243      -3.3920      2.00000
    244      -3.3765      2.00000
    245      -3.3689      2.00000
    246      -3.3349      2.00000
    247      -3.3033      2.00000
    248      -3.2935      2.00000
    249      -3.2439      2.00000
    250      -3.2340      2.00000
    251      -3.2262      2.00000
    252      -3.2101      2.00000
    253      -3.1994      2.00000
    254      -3.1749      2.00000
    255      -3.1645      2.00000
    256      -3.1389      2.00000
    257      -3.1220      2.00000
    258      -3.1114      2.00000
    259      -3.0989      2.00000
    260      -3.0703      2.00000
    261      -3.0611      2.00000
    262      -3.0346      2.00000
    263      -3.0310      2.00000
    264      -2.9881      2.00000
    265      -2.9515      2.00000
    266      -2.9372      2.00000
    267      -2.9234      2.00000
    268      -2.9009      2.00000
    269      -2.8773      2.00000
    270      -2.8696      2.00000
    271      -2.8532      2.00000
    272      -2.7711      2.00000
    273      -2.7127      2.00000
    274      -2.6751      2.00000
    275      -2.5734      2.00000
    276      -2.5606      2.00000
    277      -2.5362      2.00000
    278      -2.5045      2.00000
    279      -2.4713      2.00000
    280      -1.4797      2.00049
    281       3.2170     -0.00000
    282       3.5463     -0.00000
    283       4.0293      0.00000
    284       4.0424      0.00000
    285       4.0882      0.00000
    286       4.1052      0.00000
    287       4.1808      0.00000
    288       4.2071      0.00000
    289       4.4158      0.00000
    290       4.5235      0.00000
    291       4.6771      0.00000
    292       4.6851      0.00000
    293       4.8677      0.00000
    294       5.0120      0.00000
    295       5.1387      0.00000
    296       5.1977      0.00000
    297       5.3309      0.00000
    298       5.3961      0.00000
    299       5.5258      0.00000
    300       5.5940      0.00000
    301       5.6595      0.00000
    302       5.6849      0.00000
    303       5.7326      0.00000
    304       5.8648      0.00000
    305       5.9806      0.00000
    306       6.0340      0.00000
    307       6.1143      0.00000
    308       6.1391      0.00000
    309       6.1617      0.00000
    310       6.2364      0.00000
    311       6.2864      0.00000
    312       6.3120      0.00000
    313       6.3617      0.00000
    314       6.3863      0.00000
    315       6.4158      0.00000
    316       6.4682      0.00000
    317       6.4855      0.00000
    318       6.5129      0.00000
    319       6.5509      0.00000
    320       6.5824      0.00000
    321       6.5929      0.00000
    322       6.6623      0.00000
    323       6.6769      0.00000
    324       6.7165      0.00000
    325       6.7351      0.00000
    326       6.7661      0.00000
    327       6.7863      0.00000
    328       6.7970      0.00000
    329       6.8305      0.00000
    330       6.8675      0.00000
    331       6.8822      0.00000
    332       6.9154      0.00000
    333       6.9192      0.00000
    334       6.9457      0.00000
    335       6.9726      0.00000
    336       6.9864      0.00000
    337       7.0094      0.00000
    338       7.0433      0.00000
    339       7.0789      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
 19.210  26.807  -0.002  -0.000  -0.001  -0.004  -0.001  -0.002
 26.807  37.412  -0.003  -0.000  -0.002  -0.006  -0.001  -0.003
 -0.002  -0.003   4.283  -0.000   0.000   7.988  -0.000   0.000
 -0.000  -0.000  -0.000   4.283  -0.000  -0.000   7.988  -0.000
 -0.001  -0.002   0.000  -0.000   4.283   0.000  -0.000   7.988
 -0.004  -0.006   7.988  -0.000   0.000  14.908  -0.001   0.000
 -0.001  -0.001  -0.000   7.988  -0.000  -0.001  14.907  -0.001
 -0.002  -0.003   0.000  -0.000   7.988   0.000  -0.001  14.908
 total augmentation occupancy for first ion, spin component:           1
 13.355  -7.077   0.196   0.016   0.075  -0.080  -0.008  -0.033
 -7.077   3.881  -0.115  -0.011  -0.041   0.046   0.005   0.019
  0.196  -0.115   5.979   0.060  -0.120  -1.968  -0.015   0.046
  0.016  -0.011   0.060   6.441   0.021  -0.015  -2.147  -0.009
  0.075  -0.041  -0.120   0.021   5.976   0.046  -0.009  -1.965
 -0.080   0.046  -1.968  -0.015   0.046   0.668   0.005  -0.018
 -0.008   0.005  -0.015  -2.147  -0.009   0.005   0.736   0.003
 -0.033   0.019   0.046  -0.009  -1.965  -0.018   0.003   0.666


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   483.59719   483.59719   483.59719
  Ewald   57924.81103 57686.37972-69361.67314    -1.81711   393.55630  -201.94345
  Hartree 67846.74384 67393.27137-57057.50572    37.35196   444.67063  -142.22491
  E(xc)   -2610.89393 -2609.57208 -2611.16185     0.79861    -0.26278    -0.49060
  Local  ************************118508.87309   -15.87660  -865.62135   312.46958
  n-local  -800.26777  -794.77404  -781.56159   -10.50328    -4.27349     1.69977
  augment   335.01979   331.81473   330.19776    -0.08058     2.13846     1.79146
  Kinetic 10527.53016 10475.40210 10448.90548    -2.30674    31.36255    25.31724
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -17.1193840    -24.8477565    -40.3287888      7.5662646      1.5703115     -3.3809092
  in kB      -12.3300932    -17.8963888    -29.0464728      5.4495388      1.1310038     -2.4350716
  external PRESSURE =     -19.7576516 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
 -----------------------------------------------------------------------------------------------
   0.501E+01 0.113E+02 0.740E+02   -.451E+01 -.104E+02 -.739E+02   -.470E+00 -.778E+00 -.207E-01   -.342E-04 -.835E-04 -.152E-03
   0.233E+01 0.784E+01 0.232E+03   -.249E+01 -.764E+01 -.232E+03   0.815E-01 -.260E+00 -.310E+00   -.258E-04 -.836E-04 0.230E-03
   0.439E+02 0.578E+02 -.456E+03   -.438E+02 -.589E+02 0.456E+03   -.117E+00 0.108E+01 0.204E+00   -.900E-05 -.140E-03 0.262E-03
   0.241E+01 -.909E+01 0.508E+03   -.274E+01 0.118E+02 -.510E+03   0.321E+00 -.271E+01 0.146E+01   0.123E-03 -.243E-04 0.176E-03
   0.180E+02 -.107E+01 -.764E+02   -.151E+02 0.231E+01 0.771E+02   -.288E+01 -.729E+00 -.119E+01   -.160E-03 -.964E-04 -.370E-03
   0.816E+01 0.296E+00 0.376E+03   -.798E+01 -.113E+00 -.376E+03   -.195E+00 -.162E+00 0.287E+00   -.710E-04 -.397E-04 0.413E-03
   -.633E+01 0.381E+01 -.215E+03   -.201E+00 -.113E+01 0.215E+03   0.649E+01 -.269E+01 -.727E+00   0.924E-04 -.179E-03 -.127E-03
   -.318E+00 0.838E-02 0.749E+02   0.200E+00 -.165E+00 -.746E+02   0.147E-01 -.334E-01 0.776E-02   -.151E-04 0.242E-04 -.136E-03
   -.290E+00 0.558E+01 0.228E+03   0.160E+00 -.523E+01 -.228E+03   0.101E+00 -.351E+00 -.269E+00   0.725E-05 -.322E-05 0.289E-03
   0.255E+02 -.656E+02 -.452E+03   -.276E+02 0.647E+02 0.452E+03   0.224E+01 0.807E+00 0.941E+00   0.100E-03 0.221E-03 0.808E-03
   0.319E+01 -.146E+02 0.510E+03   -.342E+01 0.172E+02 -.511E+03   0.230E+00 -.262E+01 0.161E+01   0.119E-03 0.223E-03 0.856E-04
   0.962E+01 -.185E+00 -.104E+03   -.915E+01 -.657E+00 0.103E+03   -.596E-01 0.513E+00 0.989E+00   -.236E-03 0.673E-04 -.131E-03
   0.663E+01 -.220E+01 0.374E+03   -.657E+01 0.218E+01 -.374E+03   -.733E-01 -.195E-01 0.368E+00   -.774E-04 0.156E-03 0.374E-03
   0.562E+01 0.220E+02 -.271E+03   -.480E+01 -.206E+02 0.272E+03   -.795E+00 -.135E+01 -.132E+01   -.212E-04 0.919E-04 -.339E-04
   -.421E+01 -.147E+01 0.818E+02   0.428E+01 0.103E+01 -.823E+02   -.455E-01 0.408E+00 0.257E+00   0.927E-04 -.673E-04 -.377E-04
   -.651E+01 0.636E+01 0.227E+03   0.650E+01 -.608E+01 -.228E+03   0.802E-01 -.311E+00 0.246E+00   -.337E-05 -.549E-04 0.272E-03
   -.468E+02 0.883E+02 -.497E+03   0.438E+02 -.845E+02 0.494E+03   0.304E+01 -.385E+01 0.263E+01   0.690E-05 -.609E-04 0.313E-03
   -.595E+01 -.428E+01 0.512E+03   0.556E+01 0.709E+01 -.513E+03   0.430E+00 -.282E+01 0.157E+01   0.286E-04 -.112E-03 0.307E-03
   0.105E+01 -.160E+02 -.638E+02   -.175E+01 0.173E+02 0.633E+02   0.456E+00 -.386E+00 0.302E+00   0.127E-03 -.205E-03 -.359E-03
   -.127E+01 0.737E+00 0.381E+03   0.131E+01 -.703E+00 -.381E+03   -.183E-01 0.277E-01 -.338E+00   -.466E-04 -.326E-04 0.472E-03
   -.123E+02 -.241E+02 -.228E+03   0.149E+02 0.235E+02 0.226E+03   -.261E+01 0.569E+00 0.178E+01   0.148E-04 -.819E-04 -.695E-04
   -.273E+01 -.871E+01 0.754E+02   0.255E+01 0.770E+01 -.751E+02   0.123E+00 0.921E+00 -.209E+00   0.967E-04 0.126E-03 -.196E-03
   -.378E-01 0.449E+01 0.233E+03   0.420E+00 -.427E+01 -.233E+03   -.319E+00 -.197E+00 0.240E+00   -.484E-04 0.402E-04 0.281E-03
   -.423E+02 -.787E+02 -.477E+03   0.376E+02 0.799E+02 0.480E+03   0.453E+01 -.127E+01 -.313E+01   0.769E-04 0.678E-04 0.690E-03
   -.668E+01 -.683E+01 0.512E+03   0.615E+01 0.962E+01 -.514E+03   0.567E+00 -.279E+01 0.159E+01   0.242E-04 0.166E-03 0.235E-03
   -.416E+01 0.369E+01 -.104E+03   0.304E+01 -.521E+01 0.102E+03   0.149E+01 0.848E+00 0.250E+01   0.158E-03 0.996E-04 -.246E-03
   -.266E+01 -.646E+01 0.386E+03   0.245E+01 0.609E+01 -.386E+03   0.216E+00 0.368E+00 -.753E-01   -.628E-04 0.156E-03 0.490E-03
   -.220E+02 0.903E+01 -.281E+03   0.198E+02 -.105E+02 0.280E+03   0.226E+01 0.157E+01 0.961E+00   0.572E-05 0.938E-04 -.118E-03
   -.276E+02 0.241E+02 -.555E+03   0.311E+02 -.235E+02 0.553E+03   -.359E+01 -.667E+00 0.211E+01   -.109E-03 0.763E-04 0.792E-03
   -.335E+01 0.702E+02 -.575E+03   0.115E+01 -.689E+02 0.572E+03   0.218E+01 -.120E+01 0.283E+01   0.155E-03 -.968E-04 0.528E-03
   0.248E+02 -.146E+02 -.565E+03   -.212E+02 0.159E+02 0.563E+03   -.385E+01 -.119E+01 0.159E+01   -.866E-04 0.195E-03 0.956E-03
   0.767E+02 -.483E+02 0.903E+03   -.965E+02 0.414E+02 -.929E+03   0.198E+02 0.690E+01 0.256E+02   0.842E-04 -.290E-03 -.362E-04
   0.518E+02 -.240E+02 -.116E+03   -.623E+02 0.362E+02 0.129E+03   0.104E+02 -.122E+02 -.126E+02   -.317E-03 -.168E-03 -.340E-03
   0.108E+03 0.541E+01 0.458E+03   -.132E+03 -.712E+01 -.458E+03   0.240E+02 0.172E+01 -.263E+00   0.216E-04 -.126E-03 0.565E-03
   0.895E+02 0.997E+02 -.339E+03   -.990E+02 -.110E+03 0.319E+03   0.945E+01 0.988E+01 0.194E+02   -.123E-03 -.473E-03 0.232E-03
   -.378E+02 0.795E+02 0.864E+03   0.312E+02 -.109E+03 -.849E+03   0.656E+01 0.291E+02 -.145E+02   0.127E-03 -.154E-03 -.314E-03
   -.613E+02 -.289E+02 0.712E+02   0.798E+02 0.385E+02 -.802E+02   -.185E+02 -.980E+01 0.887E+01   -.191E-03 -.201E-03 -.454E-03
   -.857E+02 0.650E+01 0.448E+03   0.107E+03 -.907E+01 -.448E+03   -.211E+02 0.249E+01 -.853E-01   -.218E-04 -.959E-04 0.613E-03
   0.374E+02 -.263E+02 -.621E+03   -.316E+02 0.128E+02 0.637E+03   -.576E+01 0.135E+02 -.157E+02   -.190E-04 0.262E-03 0.711E-03
   0.167E+02 0.975E+02 0.709E+03   -.204E+02 -.121E+03 -.713E+03   0.369E+01 0.230E+02 0.436E+01   -.779E-04 -.793E-05 0.639E-03
   0.635E+02 -.107E+02 -.902E+02   -.774E+02 0.809E+01 0.747E+02   0.135E+02 0.199E+01 0.167E+02   0.271E-03 -.122E-03 -.725E-03
   0.168E+02 -.936E+02 0.641E+03   -.185E+02 0.115E+03 -.637E+03   0.175E+01 -.212E+02 -.444E+01   -.812E-04 -.101E-03 0.556E-03
   0.479E+02 -.929E+02 -.326E+03   -.528E+02 0.110E+03 0.343E+03   0.486E+01 -.174E+02 -.163E+02   -.277E-03 -.171E-03 -.414E-03
   -.212E+02 0.979E+02 0.160E+03   0.280E+02 -.120E+03 -.151E+03   -.681E+01 0.217E+02 -.899E+01   -.109E-05 -.689E-04 -.837E-04
   0.772E+02 0.888E+02 -.862E+03   -.800E+02 -.725E+02 0.892E+03   0.280E+01 -.162E+02 -.301E+02   0.476E-04 -.221E-03 0.529E-03
   -.254E+02 -.453E+02 0.303E+03   0.320E+02 0.585E+02 -.314E+03   -.655E+01 -.132E+02 0.107E+02   -.922E-04 -.218E-03 0.164E-03
   -.562E+02 0.111E+03 -.956E+03   0.593E+02 -.118E+03 0.978E+03   -.305E+01 0.682E+01 -.228E+02   0.666E-04 0.256E-03 0.842E-03
   0.900E+02 -.467E+02 0.892E+03   -.116E+03 0.422E+02 -.913E+03   0.262E+02 0.445E+01 0.204E+02   0.285E-03 -.355E-03 0.229E-03
   0.723E+02 -.456E+02 -.689E+02   -.877E+02 0.548E+02 0.782E+02   0.151E+02 -.900E+01 -.978E+01   -.173E-03 0.164E-03 -.445E-03
   0.103E+03 -.302E+00 0.456E+03   -.127E+03 -.116E+01 -.456E+03   0.241E+02 0.152E+01 -.461E+00   0.680E-04 0.124E-03 0.593E-03
   -.645E+02 -.139E+02 -.441E+03   0.820E+02 0.215E+01 0.428E+03   -.175E+02 0.117E+02 0.122E+02   0.284E-04 0.485E-03 0.367E-03
   -.457E+02 0.851E+02 0.861E+03   0.399E+02 -.114E+03 -.845E+03   0.583E+01 0.288E+02 -.159E+02   0.164E-03 0.324E-03 -.391E-03
   -.515E+02 -.412E+02 0.598E+02   0.661E+02 0.517E+02 -.706E+02   -.146E+02 -.104E+02 0.108E+02   -.251E-03 0.194E-03 -.177E-03
   -.892E+02 0.390E+01 0.448E+03   0.111E+03 -.563E+01 -.447E+03   -.219E+02 0.170E+01 -.207E+00   -.209E-04 0.612E-04 0.638E-03
   -.648E+02 0.765E+02 -.704E+03   0.850E+02 -.844E+02 0.721E+03   -.202E+02 0.794E+01 -.173E+02   -.288E-04 -.465E-04 0.450E-03
   0.992E+01 0.948E+02 0.694E+03   -.121E+02 -.118E+03 -.697E+03   0.224E+01 0.232E+02 0.246E+01   -.831E-04 0.296E-03 0.606E-03
   0.480E+02 0.289E+02 -.144E+03   -.598E+02 -.323E+02 0.127E+03   0.120E+02 0.337E+01 0.171E+02   0.193E-03 0.152E-03 -.285E-03
   0.183E+02 -.985E+02 0.648E+03   -.200E+02 0.120E+03 -.644E+03   0.163E+01 -.211E+02 -.378E+01   -.138E-03 0.173E-03 0.483E-03
   0.575E+02 0.187E+02 -.405E+03   -.692E+02 -.184E+02 0.421E+03   0.118E+02 -.277E+00 -.165E+02   -.228E-03 0.160E-03 -.166E-03
   -.355E+02 0.764E+02 0.132E+03   0.449E+02 -.956E+02 -.118E+03   -.934E+01 0.191E+02 -.132E+02   0.274E-04 0.863E-04 -.122E-03
   -.412E+02 -.395E+02 0.346E+03   0.521E+02 0.500E+02 -.362E+03   -.109E+02 -.104E+02 0.159E+02   -.778E-04 0.430E-04 0.293E-03
   -.107E+03 -.605E+02 -.953E+03   0.117E+03 0.679E+02 0.978E+03   -.101E+02 -.746E+01 -.249E+02   0.133E-03 0.407E-04 0.149E-02
   0.684E+02 -.480E+02 0.910E+03   -.898E+02 0.414E+02 -.934E+03   0.214E+02 0.664E+01 0.248E+02   0.108E-04 -.261E-03 0.102E-03
   0.522E+02 -.165E+02 -.116E+03   -.653E+02 0.303E+02 0.131E+03   0.132E+02 -.138E+02 -.144E+02   0.303E-03 -.178E-03 -.436E-03
   0.600E+02 0.410E+02 0.545E+03   -.762E+02 -.518E+02 -.558E+03   0.162E+02 0.108E+02 0.121E+02   0.107E-03 -.113E-03 0.768E-03
   -.211E+02 0.111E+03 -.354E+03   0.108E+02 -.125E+03 0.336E+03   0.103E+02 0.139E+02 0.184E+02   0.287E-03 -.339E-03 -.353E-04
   -.578E+02 0.823E+02 0.857E+03   0.545E+02 -.111E+03 -.840E+03   0.331E+01 0.289E+02 -.166E+02   0.224E-03 -.191E-03 -.107E-03
   -.791E+02 -.451E+02 0.118E+03   0.972E+02 0.565E+02 -.131E+03   -.180E+02 -.115E+02 0.136E+02   0.125E-03 -.173E-03 -.418E-03
   -.327E+02 0.437E+02 0.345E+03   0.399E+02 -.562E+02 -.330E+03   -.715E+01 0.123E+02 -.156E+02   -.252E-04 -.886E-04 0.454E-03
   -.842E+02 -.103E+03 -.495E+03   0.945E+02 0.127E+03 0.489E+03   -.103E+02 -.234E+02 0.613E+01   -.175E-03 -.166E-03 0.551E-03
   0.942E-01 0.701E+02 0.697E+03   0.332E+00 -.869E+02 -.701E+03   -.375E+00 0.168E+02 0.366E+01   0.877E-04 -.692E-04 0.623E-03
   0.800E+01 0.644E+02 -.127E+03   -.124E+02 -.809E+02 0.113E+03   0.552E+01 0.162E+02 0.124E+02   -.293E-03 -.272E-03 -.161E-03
   0.542E+01 -.822E+02 0.643E+03   -.824E+01 0.102E+03 -.639E+03   0.278E+01 -.197E+02 -.490E+01   0.247E-04 -.158E-03 0.713E-03
   -.924E+01 -.142E+03 -.315E+03   0.167E+01 0.163E+03 0.329E+03   0.756E+01 -.210E+02 -.135E+02   0.338E-03 -.684E-04 -.330E-03
   -.314E+02 0.592E+02 0.147E+03   0.365E+02 -.743E+02 -.135E+03   -.526E+01 0.152E+02 -.118E+02   -.256E-04 -.285E-04 0.891E-04
   0.138E+02 0.213E+03 -.911E+03   -.196E+02 -.236E+03 0.927E+03   0.583E+01 0.239E+02 -.157E+02   0.211E-04 -.373E-03 0.757E-03
   -.147E+02 -.615E+02 0.291E+03   0.181E+02 0.777E+02 -.300E+03   -.333E+01 -.163E+02 0.905E+01   0.101E-03 -.180E-03 0.184E-03
   0.744E+02 0.116E+03 -.100E+04   -.879E+02 -.118E+03 0.103E+04   0.135E+02 0.150E+01 -.294E+02   0.115E-03 -.323E-03 0.104E-02
   0.703E+02 -.468E+02 0.905E+03   -.925E+02 0.409E+02 -.929E+03   0.222E+02 0.589E+01 0.240E+02   -.841E-04 -.402E-03 0.309E-03
   0.466E+02 -.593E+02 -.109E+03   -.577E+02 0.715E+02 0.124E+03   0.109E+02 -.121E+02 -.154E+02   0.349E-03 0.144E-03 -.657E-03
   0.623E+02 0.447E+02 0.564E+03   -.782E+02 -.567E+02 -.578E+03   0.159E+02 0.120E+02 0.140E+02   0.655E-04 0.876E-04 0.825E-03
   -.364E+02 0.649E+00 -.495E+03   0.406E+02 -.158E+02 0.485E+03   -.417E+01 0.152E+02 0.107E+02   -.101E-03 0.368E-03 0.534E-03
   -.554E+02 0.821E+02 0.857E+03   0.510E+02 -.111E+03 -.840E+03   0.441E+01 0.289E+02 -.166E+02   0.141E-03 0.333E-03 -.105E-03
   -.603E+02 -.367E+02 0.814E+02   0.754E+02 0.487E+02 -.944E+02   -.151E+02 -.119E+02 0.130E+02   0.571E-04 0.175E-03 -.111E-03
   -.508E+02 0.348E+02 0.359E+03   0.614E+02 -.466E+02 -.346E+03   -.106E+02 0.118E+02 -.133E+02   0.127E-04 0.144E-03 0.516E-03
   -.103E+03 0.586E+02 -.652E+03   0.121E+03 -.667E+02 0.660E+03   -.178E+02 0.817E+01 -.770E+01   -.938E-04 -.176E-03 0.176E-03
   0.459E+01 0.490E+02 0.702E+03   -.465E+01 -.641E+02 -.706E+03   0.121E+00 0.150E+02 0.387E+01   0.105E-03 0.395E-03 0.507E-03
   0.437E+02 0.612E+02 -.177E+03   -.573E+02 -.758E+02 0.162E+03   0.130E+02 0.151E+02 0.172E+02   -.104E-03 0.256E-03 -.392E-03
   0.111E+01 -.922E+02 0.656E+03   -.328E+01 0.113E+03 -.652E+03   0.212E+01 -.205E+02 -.391E+01   0.580E-04 0.171E-03 0.588E-03
   0.251E+02 0.166E+02 -.391E+03   -.356E+02 -.105E+02 0.403E+03   0.105E+02 -.601E+01 -.122E+02   0.208E-03 0.737E-04 -.160E-03
   -.362E+02 0.226E+02 0.128E+03   0.460E+02 -.300E+02 -.114E+03   -.977E+01 0.743E+01 -.144E+02   -.837E-04 0.122E-03 0.427E-04
   0.368E+02 -.823E+02 -.605E+03   -.462E+02 0.785E+02 0.580E+03   0.957E+01 0.382E+01 0.251E+02   0.240E-03 0.430E-03 0.128E-02
   -.231E+02 -.529E+02 0.302E+03   0.287E+02 0.660E+02 -.314E+03   -.563E+01 -.131E+02 0.114E+02   0.907E-04 0.939E-04 0.288E-03
   0.864E+02 -.156E+03 -.851E+03   -.963E+02 0.170E+03 0.867E+03   0.101E+02 -.142E+02 -.165E+02   -.226E-03 0.483E-03 0.148E-02
   0.341E+01 0.102E+03 -.962E+03   -.269E+00 -.107E+03 0.982E+03   -.306E+01 0.562E+01 -.200E+02   0.884E-04 0.887E-04 0.141E-02
   0.294E+01 0.155E+02 -.479E+03   -.255E+02 0.488E+01 0.471E+03   0.225E+02 -.204E+02 0.789E+01   0.255E-03 -.296E-03 0.373E-03
   -.760E+02 -.168E+03 -.948E+03   0.100E+03 0.159E+03 0.976E+03   -.242E+02 0.891E+01 -.285E+02   -.269E-03 -.421E-03 0.406E-03
   -.903E+02 0.103E+02 -.923E+03   0.112E+03 0.208E+02 0.933E+03   -.221E+02 -.310E+02 -.967E+01   -.404E-03 0.782E-04 0.178E-02
   0.100E+03 -.161E+03 -.736E+03   -.112E+03 0.188E+03 0.713E+03   0.117E+02 -.272E+02 0.228E+02   0.911E-04 0.737E-04 0.149E-02
   -.531E+02 -.297E+02 -.933E+03   0.290E+02 0.368E+02 0.963E+03   0.241E+02 -.701E+01 -.297E+02   0.148E-04 -.950E-05 0.102E-02
   0.141E+03 -.404E+02 -.748E+03   -.172E+03 0.168E+02 0.775E+03   0.302E+02 0.238E+02 -.262E+02   -.810E-03 -.160E-03 0.868E-03
   -.121E+02 -.496E+02 0.134E+03   0.142E+02 0.564E+02 -.133E+03   -.212E+01 -.686E+01 -.533E+00   -.682E-06 -.587E-04 -.198E-04
   -.436E+02 -.176E+02 0.210E+03   0.475E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.708E+01   -.599E-05 -.339E-04 -.815E-04
   -.196E+02 -.466E+02 0.140E+03   0.227E+02 0.532E+02 -.140E+03   -.307E+01 -.656E+01 0.130E+00   0.240E-04 -.103E-04 -.666E-06
   -.430E+02 -.137E+02 0.210E+03   0.468E+02 0.157E+02 -.217E+03   -.373E+01 -.196E+01 0.721E+01   -.287E-05 0.443E-04 -.117E-03
   -.144E+02 -.493E+02 0.135E+03   0.167E+02 0.560E+02 -.135E+03   -.229E+01 -.675E+01 -.476E+00   0.504E-05 -.298E-04 0.499E-05
   -.410E+02 -.153E+02 0.212E+03   0.443E+02 0.173E+02 -.219E+03   -.327E+01 -.211E+01 0.739E+01   -.644E-05 -.542E-04 -.978E-05
   -.170E+02 -.484E+02 0.136E+03   0.196E+02 0.551E+02 -.136E+03   -.259E+01 -.670E+01 -.325E+00   -.941E-05 0.157E-04 0.282E-04
   -.419E+02 -.148E+02 0.212E+03   0.453E+02 0.168E+02 -.219E+03   -.338E+01 -.199E+01 0.737E+01   -.371E-05 0.515E-04 -.458E-04
   -.351E+02 0.378E+02 -.274E+02   0.410E+02 -.407E+02 0.230E+02   -.589E+01 0.283E+01 0.432E+01   -.111E-04 -.296E-04 0.367E-04
   0.448E+02 0.545E+02 -.979E+02   -.507E+02 -.591E+02 0.947E+02   0.585E+01 0.462E+01 0.318E+01   -.608E-04 -.737E-04 0.225E-04
   0.439E+02 -.790E+02 -.146E+03   -.485E+02 0.858E+02 0.145E+03   0.463E+01 -.688E+01 0.519E+00   -.531E-04 -.655E-04 0.768E-04
   -.238E+02 0.756E+02 -.163E+03   0.263E+02 -.834E+02 0.164E+03   -.239E+01 0.779E+01 -.519E+00   -.109E-05 -.377E-04 0.258E-03
   0.336E+02 0.235E+01 -.201E+03   -.377E+02 -.546E+01 0.207E+03   0.420E+01 0.312E+01 -.642E+01   -.675E-04 -.511E-04 0.404E-03
   -.911E+02 0.356E+01 -.155E+03   0.994E+02 -.377E+01 0.156E+03   -.822E+01 0.311E+00 -.232E+00   0.122E-04 -.699E-05 0.130E-03
   -.623E+02 -.311E+02 -.140E+03   0.703E+02 0.322E+02 0.141E+03   -.802E+01 -.113E+01 -.173E+01   -.200E-03 -.284E-04 0.659E-04
   0.364E+02 -.600E+02 -.724E+02   -.381E+02 0.635E+02 0.654E+02   0.165E+01 -.350E+01 0.721E+01   -.759E-04 -.318E-04 0.280E-03
 -----------------------------------------------------------------------------------------------
   -.137E+03 -.617E+02 0.984E+02   -.561E-12 0.291E-12 -.284E-12   0.137E+03 0.617E+02 -.984E+02   -.908E-04 -.886E-03 0.294E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.23144      1.25624      9.04181         0.029336      0.115015      0.061553
      3.62532      1.19678      7.19420        -0.075468     -0.051524     -0.074917
      2.91789      0.85039     14.23539        -0.011697     -0.013790      0.029910
      0.96230      3.86229      3.50492        -0.005678     -0.034486     -0.020857
      0.89405      3.71081     10.83523        -0.015424      0.516268     -0.547823
      3.40850      3.60253      5.35461        -0.014779      0.020644     -0.078125
      3.35013      3.36426     12.56272        -0.039033     -0.019068      0.079376
      1.23929      6.13935      8.94711        -0.104075     -0.190712      0.234451
      3.68274      6.07182      7.18273        -0.028925     -0.001990      0.044529
      3.28896      5.75197     14.49148         0.087931     -0.098187      0.084877
      1.08982      8.71998      3.43246        -0.001269     -0.011948     -0.034681
      0.84398      8.52481     10.85858         0.410502     -0.330231     -0.057108
      3.48793      8.48349      5.35145        -0.014862     -0.034501     -0.082811
      3.36436      8.15429     12.63266         0.018861      0.066010      0.045649
      6.07189      1.67656      9.05853         0.023495     -0.035511     -0.216236
      8.45604      0.95268      7.21879         0.071663     -0.031223     -0.109321
      7.91980      1.20876     14.46413         0.021278      0.001584      0.006851
      5.79779      3.58460      3.47826         0.034992     -0.017355     -0.012909
      5.83046      4.12716     10.79817        -0.247037      0.870393     -0.187883
      8.23616      3.37556      5.37470         0.018588      0.060821     -0.082731
      8.16320      3.46122     12.55982        -0.000069     -0.009989      0.055928
      6.14379      6.60354      9.02142        -0.062953     -0.089006      0.116074
      8.51838      5.88055      7.14556         0.062859      0.023426      0.031229
      8.01311      6.38810     15.21727        -0.173920     -0.109243     -0.082805
      5.86898      8.46188      3.45629         0.038017     -0.002338      0.007484
      5.73321      9.00119     10.85066         0.365663     -0.676226      0.586297
      8.33456      8.27454      5.30321         0.004652      0.001294     -0.106498
      8.19378      8.35687     12.75920         0.038729      0.092017     -0.022557
      9.42066      3.77896     15.25094        -0.003482     -0.053350     -0.022308
      5.26287      2.10120     15.18703        -0.026103      0.043103     -0.027436
      5.61241      4.98696     16.26612        -0.251427      0.101746     -0.385845
      0.68013      0.15666      2.41968        -0.010442     -0.016857      0.016381
      0.77674      0.28839     10.27115        -0.084557     -0.043935      0.037179
      2.92021      2.35439      6.28671         0.005308      0.005709      0.035977
      2.90141      1.80635     12.90652        -0.018756     -0.008572     -0.011234
      1.48725      2.62644      2.51923         0.005799      0.037643      0.009988
      1.50449      2.70336      9.72062        -0.033940     -0.181650     -0.091408
      4.05737      4.77897      6.27447         0.023998     -0.074941     -0.010968
      3.47948      4.23840     13.94393         0.052642      0.049882     -0.039255
      4.51547      3.01862      4.31122         0.031289     -0.022575      0.009968
      4.35234      3.66185     11.25916        -0.436361     -0.654210      1.145067
      2.15280      4.25210      4.55288        -0.039481      0.019794      0.017874
      1.92166      3.96722     12.02963        -0.017407      0.037371     -0.047335
      2.58763      0.69299      8.34567         0.020843     -0.006557     -0.013125
      1.44238      0.68449     14.90506        -0.026236      0.008092      0.012624
      0.11914      1.41836      7.87318        -0.032920      0.020154     -0.016155
      8.72056      2.26832     15.44438         0.032709      0.034805     -0.013547
      0.47749      5.07869      2.56876        -0.005523     -0.014564      0.024097
      0.67346      5.14452     10.10211        -0.281426      0.159974     -0.462081
      2.98699      7.24018      6.28258        -0.013374      0.051361     -0.011112
      3.75532      6.70377     13.24082         0.007056     -0.027035     -0.031198
      1.59822      7.43957      2.49717         0.003580      0.000663      0.018631
      1.38621      7.59228      9.65365        -0.055047      0.122552     -0.039723
      4.09230      9.67716      6.28416         0.020215     -0.025830      0.023294
      3.64217      9.19533     13.85167        -0.004214      0.002468     -0.048812
      4.62673      7.89546      4.34654         0.014385      0.004295      0.028010
      4.26854      8.48829     11.32903         0.212000     -0.000714     -0.123130
      2.25809      9.11915      4.50065        -0.018886      0.026541      0.028827
      1.81119      8.36351     12.16730         0.039019      0.021821      0.026225
      2.68258      5.63446      8.39551         0.066623      0.019432     -0.073332
      0.26254      6.26723      7.65904        -0.017986      0.058696     -0.085574
      9.01561      5.23992     15.93607        -0.002508     -0.017357     -0.021360
      5.41966      9.63397      2.44706         0.010842     -0.014962      0.009145
      5.59094      0.79048     10.34187         0.079834     -0.059995      0.260074
      7.94797      1.90773      6.00750        -0.026000      0.022698      0.041781
      7.64072      1.98432     13.04704         0.004971      0.003843     -0.026608
      6.32127      2.31611      2.53522        -0.016828      0.021316      0.007922
      6.40232      3.17232      9.60885         0.082702     -0.060544      0.196119
      8.54868      4.34355      6.64167        -0.014218     -0.091352     -0.035927
      9.00611      4.18970     13.72405         0.038748     -0.001570      0.047426
      9.48451      3.21744      4.35364         0.051368     -0.033532      0.000034
      9.20524      3.18990     11.41077         1.072404     -0.328618     -1.731212
      6.96219      3.95791      4.55639        -0.042138      0.012322      0.013336
      6.86736      4.25604     12.05069        -0.005715      0.009075     -0.004003
      7.37668      0.95853      8.42851        -0.090270      0.025246      0.083867
      6.49049      0.97353     15.24997         0.011075     -0.040519     -0.034617
      4.93530      1.82047      7.91530         0.075239      0.014286      0.089783
      3.79919      1.46863     15.48341         0.039105      0.000969      0.032239
      5.38295      4.77343      2.47535        -0.004910     -0.002705     -0.006994
      5.71103      5.65066     10.26152        -0.203164      0.068057     -0.349712
      8.03299      6.78748      5.88898        -0.033560      0.042046      0.000329
      8.22894      7.01891     13.70432         0.083737     -0.028294      0.004848
      6.36138      7.17899      2.51733         0.011669      0.019454      0.011251
      6.30128      8.10329      9.62575        -0.007147      0.131121     -0.045407
      8.65088      9.21306      6.59520         0.010374     -0.023397      0.020562
      8.62666      9.55354     13.91884        -0.024978      0.021718     -0.042206
      9.58184      8.14126      4.28272         0.061729     -0.025775      0.014456
      9.10970      8.08260     11.38462        -0.657504      0.539349      1.560029
      7.06457      8.87128      4.48811        -0.056961      0.041693     -0.003308
      6.74204      8.83387     12.16477         0.021283      0.012059      0.023148
      7.54638      6.06967      8.42733        -0.024482     -0.007214     -0.004524
      6.60297      5.57154     15.09699         0.161260     -0.001974     -0.115279
      5.05150      6.64868      7.82851         0.008157      0.023427     -0.045821
      4.20432      5.75899     15.87256         0.195304     -0.079107      0.134642
      5.51333      3.35195     16.17950         0.088947      0.061221     -0.036068
      5.23293      2.55779     13.59710         0.004136     -0.026018     -0.012909
      8.07073      7.55698     16.36497        -0.032688     -0.044708     -0.060441
      1.20287      3.56799     15.75452        -0.017702     -0.031942     -0.002368
      1.81019      6.32553     14.86527        -0.074461     -0.011593      0.042365
      6.28304      5.31895     17.73249        -0.092134      0.051048     -0.090621
      3.90828      6.00441     18.56291        -0.492548      0.224236      0.374986
      0.98784      1.10046      2.51593         0.003492     -0.014090     -0.012722
      1.92887      2.91052      1.70251         0.007625     -0.014470     -0.005433
      0.91756      5.97300      2.56970         0.009700      0.007932     -0.010765
      2.02938      7.68826      1.66312         0.000325     -0.016981      0.006384
      5.75480      0.82636      2.53414         0.003878     -0.012574     -0.027121
      6.69750      2.58163      1.68004         0.000093     -0.010428      0.002448
      5.75744      5.69562      2.54052         0.012959      0.014834     -0.010764
      6.75099      7.43171      1.66419         0.004871     -0.020766      0.006219
      5.98281      2.19347     13.07673         0.035968     -0.003071     -0.063135
      0.74986      0.12685     14.49764         0.026448      0.006142     -0.009241
      7.51987      8.35198     16.27319         0.005767     -0.051061     -0.050023
      1.46752      2.62664     15.80278         0.038113     -0.000048      0.009713
      1.33647      5.94150     15.62423         0.054724      0.007814      0.078998
      7.25613      5.27410     17.72432         0.060877      0.094957      0.084311
      4.85347      6.15981     18.74221        -0.048796     -0.047835     -0.026065
      3.74366      6.43566     17.70214         0.001708     -0.059817      0.180728
 -----------------------------------------------------------------------------------
    total drift:                                0.051427      0.079897      0.000418


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -846.8276798869 eV

  energy  without entropy=     -846.8392757304  energy(sigma->0) =     -846.83154517
 


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




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



volume of typ            1:     8.0 %

volume of typ            2:     5.1 %

volume of typ            3:     0.1 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.618   0.980   0.516   2.115
    2        0.619   0.978   0.513   2.110
    3        0.631   0.986   0.502   2.119
    4        0.627   0.982   0.503   2.113
    5        0.624   0.997   0.530   2.151
    6        0.619   0.975   0.509   2.103
    7        0.604   0.924   0.471   1.999
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.623   0.969   0.493   2.085
   11        0.627   0.983   0.505   2.115
   12        0.620   0.980   0.515   2.114
   13        0.619   0.975   0.508   2.102
   14        0.622   0.983   0.514   2.120
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.620   0.951   0.476   2.047
   18        0.629   0.982   0.501   2.112
   19        0.622   0.986   0.518   2.126
   20        0.617   0.981   0.519   2.118
   21        0.636   1.031   0.556   2.223
   22        0.619   0.988   0.526   2.134
   23        0.621   0.989   0.524   2.133
   24        0.619   0.943   0.466   2.028
   25        0.629   0.983   0.500   2.112
   26        0.615   0.965   0.501   2.081
   27        0.617   0.981   0.518   2.116
   28        0.602   0.901   0.440   1.943
   29        0.624   0.957   0.474   2.056
   30        0.627   0.975   0.493   2.095
   31        0.622   0.956   0.477   2.055
   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   4.228
   35        1.236   2.978   0.006   4.220
   36        1.238   2.973   0.010   4.220
   37        1.234   2.999   0.006   4.239
   38        1.233   2.996   0.005   4.234
   39        1.236   3.000   0.006   4.242
   40        1.235   2.990   0.006   4.230
   41        1.234   2.979   0.005   4.217
   42        1.234   2.991   0.005   4.230
   43        1.238   3.006   0.006   4.250
   44        1.235   2.991   0.006   4.232
   45        1.238   2.973   0.010   4.221
   46        1.230   3.004   0.005   4.240
   47        1.236   2.959   0.006   4.201
   48        1.239   2.972   0.009   4.220
   49        1.232   3.001   0.005   4.238
   50        1.235   2.988   0.006   4.228
   51        1.235   2.989   0.006   4.229
   52        1.238   2.972   0.010   4.219
   53        1.233   3.003   0.005   4.241
   54        1.233   2.993   0.005   4.231
   55        1.241   2.988   0.007   4.236
   56        1.235   2.991   0.006   4.231
   57        1.232   3.000   0.005   4.238
   58        1.234   2.992   0.005   4.231
   59        1.233   2.991   0.005   4.229
   60        1.236   2.989   0.006   4.231
   61        1.233   3.001   0.005   4.239
   62        1.242   2.947   0.006   4.195
   63        1.240   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   2.994   0.007   4.242
   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        1.241   2.995   0.007   4.243
   71        1.230   3.006   0.005   4.240
   72        1.233   3.021   0.006   4.260
   73        1.232   2.996   0.005   4.233
   74        1.237   2.997   0.006   4.241
   75        1.232   3.005   0.005   4.242
   76        1.240   2.955   0.007   4.202
   77        1.231   3.005   0.005   4.241
   78        1.243   2.970   0.008   4.221
   79        1.239   2.972   0.009   4.220
   80        1.234   3.001   0.005   4.241
   81        1.235   2.994   0.006   4.235
   82        1.230   2.978   0.005   4.212
   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   2.948   0.005   4.186
   87        1.229   3.009   0.004   4.242
   88        1.239   2.960   0.006   4.205
   89        1.233   2.995   0.005   4.233
   90        1.229   2.979   0.004   4.212
   91        1.231   3.008   0.005   4.244
   92        1.241   2.981   0.007   4.229
   93        1.231   3.007   0.005   4.242
   94        1.236   2.971   0.006   4.213
   95        1.233   2.991   0.005   4.229
   96        1.244   2.986   0.010   4.240
   97        1.243   2.955   0.011   4.209
   98        1.245   2.959   0.011   4.215
   99        1.243   2.964   0.010   4.217
  100        1.244   2.957   0.011   4.213
  101        1.249   2.941   0.015   4.205
  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        0.147   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   0.157
  115        0.151   0.006   0.000   0.157
  116        0.155   0.006   0.000   0.161
  117        0.155   0.006   0.000   0.161
--------------------------------------------------
tot         108.13  239.30   16.11  363.54
 

 total amount of memory used by VASP MPI-rank0   426160. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12094. 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):     1065.770
                            User time (sec):      883.400
                          System time (sec):      182.370
                         Elapsed time (sec):     1066.090
  
                   Maximum memory used (kb):      941824.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       304273
                          Major page faults:            0
                 Voluntary context switches:        21847