iterations/neb0_image04_iter81_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  03:54:50
 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-  39 1.64  43 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  0.845  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  0.677-  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 0.98 117 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 0.98
 117  0.384  0.661  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
     0.299434260  0.087261750  0.607623240
     0.098754660  0.396363280  0.149605890
     0.091750500  0.380817380  0.462496790
     0.349793920  0.369705280  0.228559080
     0.343826780  0.345255840  0.536231640
     0.127180760  0.630044270  0.381903530
     0.377937440  0.623114260  0.306591650
     0.337524620  0.590307890  0.618569410
     0.111841320  0.894877960  0.146512900
     0.086612610  0.874849490  0.463493530
     0.357945350  0.870609010  0.228424420
     0.345286370  0.836797740  0.539216130
     0.623120740  0.172055220  0.386659330
     0.867791580  0.097768140  0.308130770
     0.812780220  0.124052800  0.617394290
     0.594991240  0.367865590  0.148467950
     0.598344300  0.423545010  0.460915150
     0.845226950  0.346413570  0.229416780
     0.837747080  0.355212700  0.536112180
     0.630499440  0.677681050  0.385075330
     0.874189030  0.603484920  0.305004830
     0.822387200  0.655573480  0.649552920
     0.602297830  0.868391200  0.147530340
     0.588364490  0.923737220  0.463155620
     0.855324540  0.849165190  0.226365170
     0.840881190  0.857627460  0.544622310
     0.966792840  0.387806060  0.650977790
     0.540099880  0.215579620  0.648237720
     0.575977770  0.511751630  0.694319280
     0.069797280  0.016076620  0.103283030
     0.079711850  0.029595340  0.438419330
     0.299683470  0.241616580  0.268345370
     0.297746630  0.185375130  0.550903390
     0.152627170  0.269535860  0.107532220
     0.154396910  0.277429470  0.414920370
     0.416383490  0.490435990  0.267822790
     0.357057530  0.434946290  0.595187290
     0.463395240  0.309782700  0.184022700
     0.446654460  0.375793310  0.480591990
     0.220928500  0.436366630  0.194337700
     0.197214020  0.407120700  0.513484110
     0.265553040  0.071117070  0.356231120
     0.148024530  0.070235560  0.636207120
     0.012226590  0.145558030  0.336063180
     0.894916160  0.232791440  0.659238780
     0.049001660  0.521195200  0.109646240
     0.069113070  0.527951150  0.431203830
     0.306536350  0.743015770  0.268168910
     0.385426970  0.687997590  0.565199330
     0.164015340  0.763477170  0.106590760
     0.142258330  0.779149460  0.412061900
     0.419967880  0.993107300  0.268236470
     0.373770850  0.943647480  0.591251560
     0.474812960  0.810262580  0.185530300
     0.438054170  0.871101010  0.483574700
     0.231734160  0.935842340  0.192108360
     0.185876750  0.858243860  0.519354300
     0.275296870  0.578229810  0.358358600
     0.026943220  0.643167600  0.326922520
     0.925253780  0.537715550  0.680228470
     0.556186430  0.988675300  0.104451720
     0.573763750  0.081122520  0.441438260
     0.815651800  0.195778470  0.256427260
     0.784125020  0.203639170  0.556908200
     0.648713400  0.237688230  0.108214840
     0.657030600  0.325555300  0.410149520
     0.877298620  0.445752450  0.283496540
     0.924242050  0.429962410  0.585803430
     0.973337730  0.330186080  0.185833320
     0.944677150  0.327359510  0.487063690
     0.714486690  0.406175750  0.194487420
     0.704763600  0.436769570  0.514379390
     0.757023620  0.098367930  0.359767150
     0.666113430  0.099881400  0.650944910
     0.506479600  0.186823210  0.337860890
     0.389847570  0.150702540  0.660900730
     0.552418840  0.489868350  0.105659010
     0.586087660  0.579892960  0.438008160
     0.824376510  0.696557110  0.251368310
     0.844502540  0.720319400  0.584952940
     0.652829290  0.736735910  0.107450990
     0.646662320  0.831590890  0.410870700
     0.887787000  0.945480190  0.281512970
     0.885296670  0.980412480  0.594126730
     0.983325480  0.835488210  0.182805940
     0.934873140  0.829467640  0.485947470
     0.724993590  0.910405040  0.191573100
     0.691891030  0.906555450  0.519243650
     0.774439330  0.622893030  0.359716800
     0.677630190  0.571759250  0.644384440
     0.518404930  0.682313640  0.334156250
     0.431470090  0.590946300  0.677490370
     0.565799680  0.343926540  0.690609060
     0.536995390  0.262496930  0.580364390
     0.828266470  0.775538540  0.698545800
     0.123446890  0.366168380  0.672469770
     0.185848510  0.649188790  0.634526850
     0.644601800  0.545973570  0.756915090
     0.401131370  0.616057960  0.792354410
     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
     0.613988800  0.225075890  0.558174430
     0.076933490  0.013014520  0.618828100
     0.771700370  0.857140700  0.694623740
     0.150576240  0.269563840  0.674533200
     0.137169210  0.609713810  0.666927770
     0.744514340  0.541282970  0.756523270
     0.498138700  0.632311160  0.799992150
     0.384316730  0.660510900  0.755626120

  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
   0.29943426  0.08726175  0.60762324
   0.09875466  0.39636328  0.14960589
   0.09175050  0.38081738  0.46249679
   0.34979392  0.36970528  0.22855908
   0.34382678  0.34525584  0.53623164
   0.12718076  0.63004427  0.38190353
   0.37793744  0.62311426  0.30659165
   0.33752462  0.59030789  0.61856941
   0.11184132  0.89487796  0.14651290
   0.08661261  0.87484949  0.46349353
   0.35794535  0.87060901  0.22842442
   0.34528637  0.83679774  0.53921613
   0.62312074  0.17205522  0.38665933
   0.86779158  0.09776814  0.30813077
   0.81278022  0.12405280  0.61739429
   0.59499124  0.36786559  0.14846795
   0.59834430  0.42354501  0.46091515
   0.84522695  0.34641357  0.22941678
   0.83774708  0.35521270  0.53611218
   0.63049944  0.67768105  0.38507533
   0.87418903  0.60348492  0.30500483
   0.82238720  0.65557348  0.64955292
   0.60229783  0.86839120  0.14753034
   0.58836449  0.92373722  0.46315562
   0.85532454  0.84916519  0.22636517
   0.84088119  0.85762746  0.54462231
   0.96679284  0.38780606  0.65097779
   0.54009988  0.21557962  0.64823772
   0.57597777  0.51175163  0.69431928
   0.06979728  0.01607662  0.10328303
   0.07971185  0.02959534  0.43841933
   0.29968347  0.24161658  0.26834537
   0.29774663  0.18537513  0.55090339
   0.15262717  0.26953586  0.10753222
   0.15439691  0.27742947  0.41492037
   0.41638349  0.49043599  0.26782279
   0.35705753  0.43494629  0.59518729
   0.46339524  0.30978270  0.18402270
   0.44665446  0.37579331  0.48059199
   0.22092850  0.43636663  0.19433770
   0.19721402  0.40712070  0.51348411
   0.26555304  0.07111707  0.35623112
   0.14802453  0.07023556  0.63620712
   0.01222659  0.14555803  0.33606318
   0.89491616  0.23279144  0.65923878
   0.04900166  0.52119520  0.10964624
   0.06911307  0.52795115  0.43120383
   0.30653635  0.74301577  0.26816891
   0.38542697  0.68799759  0.56519933
   0.16401534  0.76347717  0.10659076
   0.14225833  0.77914946  0.41206190
   0.41996788  0.99310730  0.26823647
   0.37377085  0.94364748  0.59125156
   0.47481296  0.81026258  0.18553030
   0.43805417  0.87110101  0.48357470
   0.23173416  0.93584234  0.19210836
   0.18587675  0.85824386  0.51935430
   0.27529687  0.57822981  0.35835860
   0.02694322  0.64316760  0.32692252
   0.92525378  0.53771555  0.68022847
   0.55618643  0.98867530  0.10445172
   0.57376375  0.08112252  0.44143826
   0.81565180  0.19577847  0.25642726
   0.78412502  0.20363917  0.55690820
   0.64871340  0.23768823  0.10821484
   0.65703060  0.32555530  0.41014952
   0.87729862  0.44575245  0.28349654
   0.92424205  0.42996241  0.58580343
   0.97333773  0.33018608  0.18583332
   0.94467715  0.32735951  0.48706369
   0.71448669  0.40617575  0.19448742
   0.70476360  0.43676957  0.51437939
   0.75702362  0.09836793  0.35976715
   0.66611343  0.09988140  0.65094491
   0.50647960  0.18682321  0.33786089
   0.38984757  0.15070254  0.66090073
   0.55241884  0.48986835  0.10565901
   0.58608766  0.57989296  0.43800816
   0.82437651  0.69655711  0.25136831
   0.84450254  0.72031940  0.58495294
   0.65282929  0.73673591  0.10745099
   0.64666232  0.83159089  0.41087070
   0.88778700  0.94548019  0.28151297
   0.88529667  0.98041248  0.59412673
   0.98332548  0.83548821  0.18280594
   0.93487314  0.82946764  0.48594747
   0.72499359  0.91040504  0.19157310
   0.69189103  0.90655545  0.51924365
   0.77443933  0.62289303  0.35971680
   0.67763019  0.57175925  0.64438444
   0.51840493  0.68231364  0.33415625
   0.43147009  0.59094630  0.67749037
   0.56579968  0.34392654  0.69060906
   0.53699539  0.26249693  0.58036439
   0.82826647  0.77553854  0.69854580
   0.12344689  0.36616838  0.67246977
   0.18584851  0.64918879  0.63452685
   0.64460180  0.54597357  0.75691509
   0.40113137  0.61605796  0.79235441
   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
   0.61398880  0.22507589  0.55817443
   0.07693349  0.01301452  0.61882810
   0.77170037  0.85714070  0.69462374
   0.15057624  0.26956384  0.67453320
   0.13716921  0.60971381  0.66692777
   0.74451434  0.54128297  0.75652327
   0.49813870  0.63231116  0.79999215
   0.38431673  0.66051090  0.75562612
 
 position of ions in cartesian coordinates  (Angst):
   1.23144282  1.25623588  9.04180533
   3.62532164  1.19678140  7.19419868
   2.91778325  0.85030642 14.23520283
   0.96229701  3.86229064  3.50491892
   0.89404623  3.71080641 10.83522680
   3.40850389  3.60252655  5.35460899
   3.35035817  3.36428339 12.56266327
   1.23929002  6.13935298  8.94711369
   3.68274336  6.07182475  7.18273107
   3.28894791  5.75214898 14.49164620
   1.08981761  8.71997720  3.43245734
   0.84398099  8.52481338 10.85857810
   3.48793403  8.48349279  5.35145422
   3.36458088  8.15402495 12.63258294
   6.07188789  1.67656112  9.05853105
   8.45603885  0.95268404  7.21878908
   7.91999055  1.20881018 14.46411586
   5.79778504  3.58460003  3.47825962
   5.83045833  4.12715811 10.79817264
   8.23616187  3.37556468  5.37470291
   8.16327563  3.46130622 12.55986460
   6.14378830  6.60354101  9.02142161
   8.51837765  5.88055018  7.14555556
   8.01360404  6.38811777 15.21751795
   5.86898279  8.46188174  3.45629360
   5.73321187  9.00119107 10.85066166
   8.33455602  8.27453734  5.30321077
   8.19381540  8.35699641 12.75923720
   9.42073881  3.77890635 15.25089935
   5.26290606  2.10067680 15.18670587
   5.61251170  4.98667164 16.26628991
   0.68012703  0.15665573  2.41968178
   0.77673777  0.28838646 10.27114777
   2.92021163  2.35438927  6.28670946
   2.90133844  1.80635459 12.90638833
   1.48724799  2.62644367  2.51923044
   1.50449290  2.70336153  9.72062165
   4.05737397  4.77896523  6.27446662
   3.47928283  4.23825583 13.94385737
   4.51547151  3.01862176  4.31122493
   4.35234399  3.66185027 11.25915535
   2.15279800  4.25209608  4.55288145
   1.92171652  3.96711438 12.02974141
   2.58763380  0.69298749  8.34566869
   1.44239839  0.68439777 14.90485682
   0.11913981  1.41836402  7.87318064
   8.72034944  2.26839428 15.44443518
   0.47748786  5.07869281  2.56875702
   0.67345987  5.14452495 10.10210534
   2.98698829  7.24018343  6.28257541
   3.75572373  6.70406868 13.24130904
   1.59821796  7.43956586  2.49717422
   1.38621069  7.59228167  9.65365433
   4.09230141  9.67715533  6.28415818
   3.64214277  9.19520301 13.85165235
   4.62672942  7.89545786  4.34654450
   4.26854001  8.48828699 11.32903333
   2.25809181  9.11914723  4.50065318
   1.81124253  8.36300281 12.16726635
   2.68258080  5.63445630  8.39551061
   0.26254336  6.26723091  7.65903618
   9.01596891  5.23967239 15.93617492
   5.41965855  9.63396850  2.44706147
   5.59093758  0.79048379 10.34187430
   7.94797215  1.90772806  6.00749579
   7.64076511  1.98432524 13.04706710
   6.32127096  2.31611017  2.53522264
   6.40231642  3.17231502  9.60885171
   8.54867849  4.34355451  6.64166622
   9.00611029  4.18969131 13.72401530
   9.48451431  3.21743882  4.35364355
   9.20523645  3.18989582 11.41077227
   6.96218694  3.95790648  4.55638904
   6.86744204  4.25602246 12.05071575
   7.37668040  0.95852859  8.42850966
   6.49082242  0.97327632 15.25012905
   4.93529930  1.82046514  7.91529682
   3.79879947  1.46849377 15.48337081
   5.38294595  4.77343396  2.47534548
   5.71102571  5.65066257 10.26151501
   8.03298851  6.78747538  5.88897633
   8.22910299  7.01902274 13.70409029
   6.36137751  7.17899046  2.51732741
   6.30128458  8.10328774  9.62574728
   8.65088062  9.21306153  6.59519578
   8.62661405  9.55345294 13.91901091
   9.58183814  8.14126447  4.28271906
   9.10970304  8.08259811 11.38462182
   7.06456954  8.87127804  4.48811328
   6.74200760  8.83376640 12.16467407
   7.54638465  6.06966901  8.42733008
   6.60304541  5.57140509 15.09643246
   5.05150353  6.64868245  7.82850569
   4.20438263  5.75836985 15.87202759
   5.51333314  3.35133026 16.17936806
   5.23265492  2.55785408 13.59659121
   8.07089353  7.55709571 16.36530747
   1.20290600  3.56806187 15.75440658
   1.81096735  6.32590331 14.86549199
   6.28120621  5.32014118 17.73276452
   3.90875243  6.00306590 18.56302556
   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
   5.98290334  2.19321150 13.07673193
   0.74966455  0.12681765 14.49770670
   7.51969535  8.35225327 16.27342270
   1.46726307  2.62671632 15.80274796
   1.33662068  5.94124647 15.62457038
   7.25478597  5.27443447 17.72358508
   4.85402290  6.16144228 18.74196009
   3.74490520  6.43622957 17.70256694
 


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


 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) : 0.4236778E+04  (-0.2386606E+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  =     46249.92175512
  -Hartree energ DENC   =    -76354.95106138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.08892986
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =        -0.01137396
  eigenvalues    EBANDS =     -1931.33003661
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4236.77812944 eV

  energy without entropy =     4236.78950340  energy(sigma->0) =     4236.78192076


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




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



 eigenvalue-minimisations  :  3351
 total energy-change (2. order) :-0.4665507E+04  (-0.4568389E+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  =     46249.92175512
  -Hartree energ DENC   =    -76354.95106138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.08892986
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01832345
  eigenvalues    EBANDS =     -6596.86630266
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -428.72843920 eV

  energy without entropy =     -428.74676265  energy(sigma->0) =     -428.73454702


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5141895E+03  (-0.5119503E+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  =     46249.92175512
  -Hartree energ DENC   =    -76354.95106138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.08892986
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01201782
  eigenvalues    EBANDS =     -7111.04948613
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -942.91792831 eV

  energy without entropy =     -942.92994612  energy(sigma->0) =     -942.92193424


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.1232941E+02  (-0.1228264E+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  =     46249.92175512
  -Hartree energ DENC   =    -76354.95106138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.08892986
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01199193
  eigenvalues    EBANDS =     -7123.37887107
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.24733913 eV

  energy without entropy =     -955.25933106  energy(sigma->0) =     -955.25133644


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




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



 eigenvalue-minimisations  :  3210
 total energy-change (2. order) :-0.4054931E+00  (-0.4049490E+00)
 number of electron     559.9999686 magnetization 
 augmentation part       51.8827881 magnetization 

 Broyden mixing:
  rms(total) = 0.81218E+01    rms(broyden)= 0.81162E+01
  rms(prec ) = 0.84334E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46249.92175512
  -Hartree energ DENC   =    -76354.95106138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.08892986
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01197617
  eigenvalues    EBANDS =     -7123.78434839
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.65283221 eV

  energy without entropy =     -955.66480838  energy(sigma->0) =     -955.65682427


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) : 0.1080034E+03  (-0.4704529E+02)
 number of electron     559.9999740 magnetization 
 augmentation part       42.2430392 magnetization 

 Broyden mixing:
  rms(total) = 0.37619E+01    rms(broyden)= 0.37596E+01
  rms(prec ) = 0.37946E+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  =     46249.92175512
  -Hartree energ DENC   =    -77659.49753816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.98138798
  PAW double counting   =     45898.39900378   -45501.75165672
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5771.43115131
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.64943245 eV

  energy without entropy =     -847.66102830  energy(sigma->0) =     -847.65329774


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




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



 eigenvalue-minimisations  :  3543
 total energy-change (2. order) : 0.4576537E+00  (-0.1443155E+01)
 number of electron     559.9999742 magnetization 
 augmentation part       41.5620778 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  =     46249.92175512
  -Hartree energ DENC   =    -77868.52545175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1811.12707155
  PAW double counting   =     65547.53377801   -65150.55510800
  entropy T*S    EENTRO =         0.01159583
  eigenvalues    EBANDS =     -5573.42259053
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.19177878 eV

  energy without entropy =     -847.20337461  energy(sigma->0) =     -847.19564406


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




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



 eigenvalue-minimisations  :  3174
 total energy-change (2. order) : 0.3348259E+00  (-0.9659849E-01)
 number of electron     559.9999741 magnetization 
 augmentation part       41.7760179 magnetization 

 Broyden mixing:
  rms(total) = 0.59327E+00    rms(broyden)= 0.59325E+00
  rms(prec ) = 0.61063E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5571
  1.0863  1.0863  2.4988

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46249.92175512
  -Hartree energ DENC   =    -77966.25826395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1815.07824601
  PAW double counting   =     75561.42281255   -75164.49569752
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5479.25457197
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.85695293 eV

  energy without entropy =     -846.86854876  energy(sigma->0) =     -846.86081820


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.5026863E-01  (-0.4085426E-01)
 number of electron     559.9999742 magnetization 
 augmentation part       41.7005770 magnetization 

 Broyden mixing:
  rms(total) = 0.85275E-01    rms(broyden)= 0.85229E-01
  rms(prec ) = 0.96154E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5008
  2.5213  1.0376  1.0376  1.4070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46249.92175512
  -Hartree energ DENC   =    -78091.86549006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.98839290
  PAW double counting   =     83388.13745845   -82991.78200458
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5358.93556296
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.80668430 eV

  energy without entropy =     -846.81828013  energy(sigma->0) =     -846.81054958


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.4855017E-02  (-0.7284266E-02)
 number of electron     559.9999742 magnetization 
 augmentation part       41.6575254 magnetization 

 Broyden mixing:
  rms(total) = 0.59354E-01    rms(broyden)= 0.59324E-01
  rms(prec ) = 0.67778E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3814
  2.5546  1.6535  1.0262  1.0262  0.6464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46249.92175512
  -Hartree energ DENC   =    -78115.94519957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.54784661
  PAW double counting   =     82963.62997349   -82567.23794009
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5335.45674171
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.81153931 eV

  energy without entropy =     -846.82313515  energy(sigma->0) =     -846.81540459


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.1003349E-02  (-0.6547235E-03)
 number of electron     559.9999742 magnetization 
 augmentation part       41.6712095 magnetization 

 Broyden mixing:
  rms(total) = 0.33987E-01    rms(broyden)= 0.33984E-01
  rms(prec ) = 0.43061E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4738
  2.4996  2.2470  1.0343  1.0343  1.0138  1.0138

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46249.92175512
  -Hartree energ DENC   =    -78126.95955964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.65160240
  PAW double counting   =     82758.00495478   -82361.53235073
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5324.62570474
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.81053596 eV

  energy without entropy =     -846.82213180  energy(sigma->0) =     -846.81440124


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




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



 eigenvalue-minimisations  :  3075
 total energy-change (2. order) :-0.9481329E-04  (-0.7289430E-03)
 number of electron     559.9999742 magnetization 
 augmentation part       41.6714158 magnetization 

 Broyden mixing:
  rms(total) = 0.11908E-01    rms(broyden)= 0.11895E-01
  rms(prec ) = 0.21196E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4979
  2.9312  2.5223  1.1453  1.1453  0.9048  0.9180  0.9180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46249.92175512
  -Hartree energ DENC   =    -78145.09570324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.79883962
  PAW double counting   =     82429.60633716   -82033.06681753
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5306.70380875
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.81063078 eV

  energy without entropy =     -846.82222662  energy(sigma->0) =     -846.81449606


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




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



 eigenvalue-minimisations  :  3165
 total energy-change (2. order) :-0.2692177E-02  (-0.4439815E-03)
 number of electron     559.9999742 magnetization 
 augmentation part       41.6768075 magnetization 

 Broyden mixing:
  rms(total) = 0.13749E-01    rms(broyden)= 0.13743E-01
  rms(prec ) = 0.18007E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5011
  3.1273  2.5427  1.1408  1.1408  1.1428  1.1428  0.8856  0.8856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46249.92175512
  -Hartree energ DENC   =    -78158.29568125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.87013258
  PAW double counting   =     82332.08790369   -81935.49918452
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5293.62701540
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.81332295 eV

  energy without entropy =     -846.82491880  energy(sigma->0) =     -846.81718823


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) :-0.3784257E-02  (-0.3016160E-03)
 number of electron     559.9999742 magnetization 
 augmentation part       41.6761704 magnetization 

 Broyden mixing:
  rms(total) = 0.96974E-02    rms(broyden)= 0.96888E-02
  rms(prec ) = 0.12631E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5899
  3.4601  2.4276  2.2115  1.1283  1.1283  0.9226  1.0176  1.0065  1.0065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46249.92175512
  -Hartree energ DENC   =    -78166.19822939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.89946867
  PAW double counting   =     82377.91017927   -81981.31935730
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5285.75969041
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.81710721 eV

  energy without entropy =     -846.82870305  energy(sigma->0) =     -846.82097249


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) :-0.4683036E-02  (-0.1177862E-03)
 number of electron     559.9999742 magnetization 
 augmentation part       41.6742566 magnetization 

 Broyden mixing:
  rms(total) = 0.35988E-02    rms(broyden)= 0.35929E-02
  rms(prec ) = 0.55418E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7070
  4.7963  2.7595  2.4876  1.0779  1.0779  1.0810  1.0810  0.9081  0.9081  0.8926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46249.92175512
  -Hartree energ DENC   =    -78175.21776256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.93521297
  PAW double counting   =     82480.51619804   -82083.93284190
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5276.77311874
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.82179025 eV

  energy without entropy =     -846.83338609  energy(sigma->0) =     -846.82565553


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) :-0.2225478E-02  (-0.4496660E-04)
 number of electron     559.9999742 magnetization 
 augmentation part       41.6727435 magnetization 

 Broyden mixing:
  rms(total) = 0.37278E-02    rms(broyden)= 0.37265E-02
  rms(prec ) = 0.44481E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7136
  5.3193  2.8074  2.4816  1.0144  1.0144  1.0441  1.0441  1.1370  1.1370  0.8928
  0.9574

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46249.92175512
  -Hartree energ DENC   =    -78179.84459498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.94287763
  PAW double counting   =     82495.99240488   -82099.41316661
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5272.15205859
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.82401573 eV

  energy without entropy =     -846.83561157  energy(sigma->0) =     -846.82788101


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.1167848E-02  (-0.2048489E-04)
 number of electron     559.9999742 magnetization 
 augmentation part       41.6728634 magnetization 

 Broyden mixing:
  rms(total) = 0.24740E-02    rms(broyden)= 0.24723E-02
  rms(prec ) = 0.29701E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7268
  5.6525  2.8013  2.4548  1.3561  1.3561  0.9995  0.9995  1.2510  1.0566  1.0566
  0.8687  0.8687

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46249.92175512
  -Hartree energ DENC   =    -78181.13843206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.93833104
  PAW double counting   =     82481.02754049   -82084.44907437
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5270.85407063
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.82518357 eV

  energy without entropy =     -846.83677942  energy(sigma->0) =     -846.82904886


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




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



 eigenvalue-minimisations  :  2391
 total energy-change (2. order) :-0.7693957E-03  (-0.2910783E-05)
 number of electron     559.9999742 magnetization 
 augmentation part       41.6731292 magnetization 

 Broyden mixing:
  rms(total) = 0.13295E-02    rms(broyden)= 0.13292E-02
  rms(prec ) = 0.17207E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8726
  6.8907  3.2123  2.5563  2.4694  0.9721  0.9721  1.1900  1.1900  1.0445  1.0445
  0.8896  0.9561  0.9561

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46249.92175512
  -Hartree energ DENC   =    -78181.86271565
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.93464890
  PAW double counting   =     82469.12843925   -82072.55047756
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5270.12636987
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.82595297 eV

  energy without entropy =     -846.83754881  energy(sigma->0) =     -846.82981825


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




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



 eigenvalue-minimisations  :  2652
 total energy-change (2. order) :-0.5856475E-03  (-0.4021997E-05)
 number of electron     559.9999742 magnetization 
 augmentation part       41.6734678 magnetization 

 Broyden mixing:
  rms(total) = 0.74202E-03    rms(broyden)= 0.74141E-03
  rms(prec ) = 0.89254E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8664
  7.1300  3.4502  2.6018  2.4853  1.2608  1.2608  0.9951  0.9951  1.0230  1.0230
  0.8718  0.8718  1.0802  1.0802

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46249.92175512
  -Hartree energ DENC   =    -78182.62598829
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.93221926
  PAW double counting   =     82463.31523963   -82066.73818263
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5269.36034855
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.82653862 eV

  energy without entropy =     -846.83813446  energy(sigma->0) =     -846.83040390


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




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



 eigenvalue-minimisations  :  2679
 total energy-change (2. order) :-0.1092441E-03  (-0.3167459E-05)
 number of electron     559.9999742 magnetization 
 augmentation part       41.6731665 magnetization 

 Broyden mixing:
  rms(total) = 0.66283E-03    rms(broyden)= 0.66172E-03
  rms(prec ) = 0.73743E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8269
  7.3741  3.5976  2.7948  2.4793  1.2983  1.2983  0.9903  0.9903  1.1166  1.1166
  0.9177  0.9177  0.9698  0.8119  0.7311

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46249.92175512
  -Hartree energ DENC   =    -78182.76768350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.93505318
  PAW double counting   =     82464.77846001   -82068.20146602
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5269.22153350
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.82664786 eV

  energy without entropy =     -846.83824371  energy(sigma->0) =     -846.83051314


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




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



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.3922388E-04  (-0.3537053E-06)
 number of electron     559.9999742 magnetization 
 augmentation part       41.6733095 magnetization 

 Broyden mixing:
  rms(total) = 0.60100E-03    rms(broyden)= 0.60095E-03
  rms(prec ) = 0.64678E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8356
  7.4726  3.7939  2.8134  2.4625  1.6725  1.2575  1.2575  1.0599  1.0599  0.8656
  0.8856  0.8856  0.9693  0.9693  0.9724  0.9724

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46249.92175512
  -Hartree energ DENC   =    -78182.81329567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.93491853
  PAW double counting   =     82464.18881263   -82067.61071500
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5269.17692954
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.82668709 eV

  energy without entropy =     -846.83828293  energy(sigma->0) =     -846.83055237


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




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



 eigenvalue-minimisations  :  2004
 total energy-change (2. order) :-0.2076975E-04  (-0.2136999E-06)
 number of electron     559.9999742 magnetization 
 augmentation part       41.6733574 magnetization 

 Broyden mixing:
  rms(total) = 0.28624E-03    rms(broyden)= 0.28614E-03
  rms(prec ) = 0.31756E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9146
  7.9235  4.7399  2.9402  2.4944  2.2099  1.2701  1.2701  0.9972  0.9972  1.0320
  1.0320  1.0086  1.0086  0.8597  0.8597  0.9524  0.9524

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46249.92175512
  -Hartree energ DENC   =    -78182.84757669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.93536825
  PAW double counting   =     82466.31287716   -82069.73418092
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5269.14371761
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.82670786 eV

  energy without entropy =     -846.83830370  energy(sigma->0) =     -846.83057314


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




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



 eigenvalue-minimisations  :  1977
 total energy-change (2. order) :-0.7426570E-05  (-0.1663767E-06)
 number of electron     559.9999742 magnetization 
 augmentation part       41.6733574 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46249.92175512
  -Hartree energ DENC   =    -78182.89524840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.93593694
  PAW double counting   =     82466.84510232   -82070.26614724
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5269.09688085
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.82671528 eV

  energy without entropy =     -846.83831113  energy(sigma->0) =     -846.83058056


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




 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 -90.3074       2 -90.2952       3 -90.2075       4 -89.9522       5 -90.0469
       6 -90.2169       7 -90.3885       8 -90.1658       9 -90.2335      10 -90.1340
      11 -89.9280      12 -90.4316      13 -90.2055      14 -90.3284      15 -90.4491
      16 -90.2772      17 -91.1894      18 -89.9662      19 -90.3852      20 -90.1885
      21 -90.4674      22 -90.2304      23 -90.1642      24 -90.6595      25 -89.9488
      26 -90.5793      27 -90.1838      28 -91.1957      29 -90.7809      30 -90.6465
      31 -90.5059      32 -75.4450      33 -76.3347      34 -76.1471      35 -75.9793
      36 -76.4545      37 -76.1068      38 -76.1376      39 -75.8765      40 -76.0583
      41 -76.2324      42 -76.0667      43 -75.6784      44 -76.1904      45 -76.2869
      46 -76.1945      47 -76.7451      48 -75.4690      49 -75.9673      50 -76.0972
      51 -76.1634      52 -76.4273      53 -76.1744      54 -76.1556      55 -76.1813
      56 -76.0481      57 -76.3222      58 -76.0489      59 -76.3484      60 -76.1083
      61 -76.0610      62 -76.5303      63 -75.4754      64 -76.5064      65 -76.1299
      66 -76.9289      67 -76.5073      68 -76.4189      69 -76.1111      70 -76.6037
      71 -76.0693      72 -76.3593      73 -76.0533      74 -76.5314      75 -76.2675
      76 -76.7729      77 -76.2841      78 -76.3535      79 -75.4945      80 -76.0934
      81 -76.0838      82 -76.5394      83 -76.4938      84 -76.2331      85 -76.1562
      86 -76.9431      87 -76.0472      88 -76.5213      89 -76.0378      90 -76.4927
      91 -76.1692      92 -76.1314      93 -76.1794      94 -76.1967      95 -76.5285
      96 -76.5453      97 -76.3535      98 -76.3509      99 -75.9833     100 -76.3079
     101 -74.8239     102 -38.9318     103 -40.6635     104 -38.9657     105 -40.6252
     106 -38.9460     107 -40.7117     108 -38.9709     109 -40.6975     110 -40.4666
     111 -40.2854     112 -40.6097     113 -40.2334     114 -40.0767     115 -40.5049
     116 -38.8120     117 -38.8499
 
 
 
 E-fermi :  -1.3104     XC(G=0):  -6.1381     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4293      2.00000
      2     -21.8618      2.00000
      3     -21.8399      2.00000
      4     -21.7200      2.00000
      5     -21.6270      2.00000
      6     -21.5960      2.00000
      7     -21.5486      2.00000
      8     -21.4729      2.00000
      9     -21.4283      2.00000
     10     -21.4071      2.00000
     11     -21.3881      2.00000
     12     -21.3512      2.00000
     13     -21.3067      2.00000
     14     -21.2035      2.00000
     15     -21.1117      2.00000
     16     -21.1079      2.00000
     17     -21.0761      2.00000
     18     -21.0544      2.00000
     19     -21.0119      2.00000
     20     -21.0066      2.00000
     21     -20.9519      2.00000
     22     -20.8753      2.00000
     23     -20.8680      2.00000
     24     -20.7834      2.00000
     25     -20.7603      2.00000
     26     -20.7098      2.00000
     27     -20.6179      2.00000
     28     -20.5623      2.00000
     29     -20.5301      2.00000
     30     -20.4928      2.00000
     31     -20.4147      2.00000
     32     -20.3997      2.00000
     33     -20.3840      2.00000
     34     -20.3334      2.00000
     35     -20.3211      2.00000
     36     -20.3151      2.00000
     37     -20.2910      2.00000
     38     -20.2409      2.00000
     39     -20.1524      2.00000
     40     -20.1499      2.00000
     41     -20.1422      2.00000
     42     -20.1349      2.00000
     43     -20.1057      2.00000
     44     -20.0642      2.00000
     45     -20.0341      2.00000
     46     -20.0059      2.00000
     47     -19.9927      2.00000
     48     -19.9597      2.00000
     49     -19.9480      2.00000
     50     -19.9286      2.00000
     51     -19.8931      2.00000
     52     -19.8757      2.00000
     53     -19.8551      2.00000
     54     -19.8492      2.00000
     55     -19.8292      2.00000
     56     -19.8100      2.00000
     57     -19.8018      2.00000
     58     -19.7788      2.00000
     59     -19.7571      2.00000
     60     -19.7312      2.00000
     61     -19.7197      2.00000
     62     -19.6951      2.00000
     63     -19.6798      2.00000
     64     -19.6616      2.00000
     65     -19.6595      2.00000
     66     -19.6552      2.00000
     67     -19.5796      2.00000
     68     -19.5503      2.00000
     69     -19.4982      2.00000
     70     -19.4363      2.00000
     71     -11.7113      2.00000
     72     -11.2809      2.00000
     73     -11.1529      2.00000
     74     -10.9437      2.00000
     75     -10.9306      2.00000
     76     -10.8932      2.00000
     77     -10.8452      2.00000
     78     -10.7724      2.00000
     79     -10.7699      2.00000
     80     -10.7108      2.00000
     81     -10.4884      2.00000
     82     -10.0909      2.00000
     83     -10.0072      2.00000
     84      -9.9747      2.00000
     85      -9.9573      2.00000
     86      -9.9276      2.00000
     87      -9.9246      2.00000
     88      -9.8545      2.00000
     89      -9.8538      2.00000
     90      -9.6824      2.00000
     91      -9.6539      2.00000
     92      -9.4729      2.00000
     93      -9.1226      2.00000
     94      -9.0523      2.00000
     95      -8.9534      2.00000
     96      -8.9230      2.00000
     97      -8.8622      2.00000
     98      -8.8287      2.00000
     99      -8.7730      2.00000
    100      -8.7337      2.00000
    101      -8.7251      2.00000
    102      -8.5972      2.00000
    103      -8.5941      2.00000
    104      -8.5060      2.00000
    105      -8.4494      2.00000
    106      -8.3602      2.00000
    107      -8.3023      2.00000
    108      -8.2183      2.00000
    109      -8.1214      2.00000
    110      -8.1145      2.00000
    111      -8.1067      2.00000
    112      -8.0395      2.00000
    113      -8.0149      2.00000
    114      -7.9959      2.00000
    115      -7.9704      2.00000
    116      -7.9480      2.00000
    117      -7.9327      2.00000
    118      -7.9005      2.00000
    119      -7.8910      2.00000
    120      -7.8827      2.00000
    121      -7.8659      2.00000
    122      -7.8246      2.00000
    123      -7.8079      2.00000
    124      -7.7660      2.00000
    125      -7.7204      2.00000
    126      -7.6903      2.00000
    127      -7.6703      2.00000
    128      -7.6236      2.00000
    129      -7.5915      2.00000
    130      -7.5470      2.00000
    131      -7.5361      2.00000
    132      -7.5120      2.00000
    133      -7.4762      2.00000
    134      -7.4681      2.00000
    135      -7.4215      2.00000
    136      -7.3515      2.00000
    137      -7.2960      2.00000
    138      -7.2762      2.00000
    139      -7.1891      2.00000
    140      -7.0890      2.00000
    141      -6.9281      2.00000
    142      -6.6473      2.00000
    143      -6.2424      2.00000
    144      -6.0013      2.00000
    145      -5.9356      2.00000
    146      -5.8009      2.00000
    147      -5.7536      2.00000
    148      -5.7209      2.00000
    149      -5.6729      2.00000
    150      -5.6638      2.00000
    151      -5.6089      2.00000
    152      -5.6046      2.00000
    153      -5.5499      2.00000
    154      -5.5044      2.00000
    155      -5.4911      2.00000
    156      -5.4501      2.00000
    157      -5.4425      2.00000
    158      -5.4344      2.00000
    159      -5.3899      2.00000
    160      -5.3829      2.00000
    161      -5.3618      2.00000
    162      -5.3497      2.00000
    163      -5.3278      2.00000
    164      -5.2920      2.00000
    165      -5.2379      2.00000
    166      -5.2274      2.00000
    167      -5.2043      2.00000
    168      -5.1410      2.00000
    169      -5.0860      2.00000
    170      -5.0637      2.00000
    171      -5.0336      2.00000
    172      -5.0239      2.00000
    173      -5.0039      2.00000
    174      -4.9890      2.00000
    175      -4.9473      2.00000
    176      -4.9303      2.00000
    177      -4.8969      2.00000
    178      -4.8924      2.00000
    179      -4.8552      2.00000
    180      -4.8414      2.00000
    181      -4.8234      2.00000
    182      -4.8046      2.00000
    183      -4.7853      2.00000
    184      -4.7788      2.00000
    185      -4.7270      2.00000
    186      -4.7041      2.00000
    187      -4.6962      2.00000
    188      -4.6901      2.00000
    189      -4.6720      2.00000
    190      -4.6516      2.00000
    191      -4.6099      2.00000
    192      -4.5972      2.00000
    193      -4.5660      2.00000
    194      -4.5617      2.00000
    195      -4.5239      2.00000
    196      -4.5079      2.00000
    197      -4.4840      2.00000
    198      -4.4442      2.00000
    199      -4.4165      2.00000
    200      -4.4067      2.00000
    201      -4.3827      2.00000
    202      -4.3626      2.00000
    203      -4.3534      2.00000
    204      -4.3116      2.00000
    205      -4.3075      2.00000
    206      -4.2807      2.00000
    207      -4.2685      2.00000
    208      -4.2282      2.00000
    209      -4.2258      2.00000
    210      -4.1977      2.00000
    211      -4.1594      2.00000
    212      -4.1435      2.00000
    213      -4.1128      2.00000
    214      -4.0917      2.00000
    215      -4.0543      2.00000
    216      -4.0249      2.00000
    217      -4.0080      2.00000
    218      -3.9688      2.00000
    219      -3.9419      2.00000
    220      -3.9280      2.00000
    221      -3.9052      2.00000
    222      -3.8933      2.00000
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    224      -3.8267      2.00000
    225      -3.8154      2.00000
    226      -3.8099      2.00000
    227      -3.7821      2.00000
    228      -3.7663      2.00000
    229      -3.7367      2.00000
    230      -3.7274      2.00000
    231      -3.7071      2.00000
    232      -3.6897      2.00000
    233      -3.6444      2.00000
    234      -3.6259      2.00000
    235      -3.6088      2.00000
    236      -3.5900      2.00000
    237      -3.5566      2.00000
    238      -3.5401      2.00000
    239      -3.5108      2.00000
    240      -3.4942      2.00000
    241      -3.4684      2.00000
    242      -3.4398      2.00000
    243      -3.4081      2.00000
    244      -3.3919      2.00000
    245      -3.3776      2.00000
    246      -3.3433      2.00000
    247      -3.3315      2.00000
    248      -3.3242      2.00000
    249      -3.3106      2.00000
    250      -3.2855      2.00000
    251      -3.2510      2.00000
    252      -3.2415      2.00000
    253      -3.2190      2.00000
    254      -3.2012      2.00000
    255      -3.1674      2.00000
    256      -3.1359      2.00000
    257      -3.1260      2.00000
    258      -3.1192      2.00000
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    260      -3.0757      2.00000
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    262      -3.0388      2.00000
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    264      -3.0043      2.00000
    265      -2.9761      2.00000
    266      -2.9630      2.00000
    267      -2.9265      2.00000
    268      -2.8905      2.00000
    269      -2.8605      2.00000
    270      -2.8334      2.00000
    271      -2.7969      2.00000
    272      -2.7282      2.00000
    273      -2.6932      2.00000
    274      -2.6618      2.00000
    275      -2.6417      2.00000
    276      -2.5629      2.00000
    277      -2.5018      2.00000
    278      -2.4377      2.00000
    279      -2.4266      2.00000
    280      -1.4785      1.99944
    281       2.5448     -0.00000
    282       3.1310     -0.00000
    283       3.6378     -0.00000
    284       4.0534      0.00000
    285       4.3758      0.00000
    286       4.4565      0.00000
    287       4.4886      0.00000
    288       4.5372      0.00000
    289       4.6452      0.00000
    290       4.8606      0.00000
    291       4.8808      0.00000
    292       5.1211      0.00000
    293       5.1611      0.00000
    294       5.1924      0.00000
    295       5.2372      0.00000
    296       5.2956      0.00000
    297       5.3732      0.00000
    298       5.3915      0.00000
    299       5.4610      0.00000
    300       5.5135      0.00000
    301       5.6267      0.00000
    302       5.6593      0.00000
    303       5.6716      0.00000
    304       5.7822      0.00000
    305       5.8678      0.00000
    306       5.9016      0.00000
    307       5.9964      0.00000
    308       6.0183      0.00000
    309       6.0890      0.00000
    310       6.0979      0.00000
    311       6.2089      0.00000
    312       6.2239      0.00000
    313       6.2357      0.00000
    314       6.2806      0.00000
    315       6.3343      0.00000
    316       6.3513      0.00000
    317       6.3744      0.00000
    318       6.4238      0.00000
    319       6.4426      0.00000
    320       6.4977      0.00000
    321       6.5471      0.00000
    322       6.5841      0.00000
    323       6.5982      0.00000
    324       6.6352      0.00000
    325       6.6446      0.00000
    326       6.6587      0.00000
    327       6.6986      0.00000
    328       6.7634      0.00000
    329       6.7736      0.00000
    330       6.8019      0.00000
    331       6.8196      0.00000
    332       6.8493      0.00000
    333       6.8743      0.00000
    334       6.8890      0.00000
    335       6.9154      0.00000
    336       6.9372      0.00000
    337       6.9986      0.00000
    338       7.0249      0.00000
    339       7.0667      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4123      2.00000
      2     -21.9189      2.00000
      3     -21.7906      2.00000
      4     -21.6895      2.00000
      5     -21.6744      2.00000
      6     -21.5814      2.00000
      7     -21.5460      2.00000
      8     -21.4904      2.00000
      9     -21.4191      2.00000
     10     -21.3668      2.00000
     11     -21.3225      2.00000
     12     -21.3017      2.00000
     13     -21.2906      2.00000
     14     -21.2802      2.00000
     15     -21.2619      2.00000
     16     -21.2255      2.00000
     17     -21.1854      2.00000
     18     -21.1479      2.00000
     19     -20.9537      2.00000
     20     -20.9377      2.00000
     21     -20.8338      2.00000
     22     -20.8274      2.00000
     23     -20.7909      2.00000
     24     -20.7839      2.00000
     25     -20.6794      2.00000
     26     -20.6703      2.00000
     27     -20.6312      2.00000
     28     -20.5967      2.00000
     29     -20.5668      2.00000
     30     -20.5067      2.00000
     31     -20.4356      2.00000
     32     -20.4121      2.00000
     33     -20.3728      2.00000
     34     -20.3421      2.00000
     35     -20.2993      2.00000
     36     -20.2598      2.00000
     37     -20.2396      2.00000
     38     -20.2242      2.00000
     39     -20.2033      2.00000
     40     -20.1789      2.00000
     41     -20.1397      2.00000
     42     -20.0971      2.00000
     43     -20.0561      2.00000
     44     -20.0409      2.00000
     45     -20.0179      2.00000
     46     -20.0082      2.00000
     47     -19.9982      2.00000
     48     -19.9764      2.00000
     49     -19.9655      2.00000
     50     -19.9460      2.00000
     51     -19.9092      2.00000
     52     -19.8788      2.00000
     53     -19.8696      2.00000
     54     -19.8501      2.00000
     55     -19.8380      2.00000
     56     -19.8148      2.00000
     57     -19.8065      2.00000
     58     -19.7700      2.00000
     59     -19.7588      2.00000
     60     -19.7449      2.00000
     61     -19.7327      2.00000
     62     -19.7231      2.00000
     63     -19.7178      2.00000
     64     -19.6698      2.00000
     65     -19.6613      2.00000
     66     -19.6505      2.00000
     67     -19.5703      2.00000
     68     -19.5492      2.00000
     69     -19.4986      2.00000
     70     -19.4361      2.00000
     71     -11.4997      2.00000
     72     -11.3720      2.00000
     73     -11.1975      2.00000
     74     -11.0514      2.00000
     75     -10.9694      2.00000
     76     -10.8628      2.00000
     77     -10.6931      2.00000
     78     -10.6352      2.00000
     79     -10.5909      2.00000
     80     -10.5705      2.00000
     81     -10.5442      2.00000
     82     -10.5058      2.00000
     83     -10.4293      2.00000
     84     -10.3419      2.00000
     85     -10.0097      2.00000
     86      -9.9359      2.00000
     87      -9.8701      2.00000
     88      -9.7416      2.00000
     89      -9.5721      2.00000
     90      -9.3077      2.00000
     91      -9.2665      2.00000
     92      -9.2166      2.00000
     93      -9.1867      2.00000
     94      -9.1607      2.00000
     95      -9.1156      2.00000
     96      -9.0979      2.00000
     97      -9.0626      2.00000
     98      -8.9396      2.00000
     99      -8.7763      2.00000
    100      -8.7389      2.00000
    101      -8.7051      2.00000
    102      -8.6645      2.00000
    103      -8.5977      2.00000
    104      -8.5331      2.00000
    105      -8.4629      2.00000
    106      -8.3407      2.00000
    107      -8.2410      2.00000
    108      -8.2197      2.00000
    109      -8.1352      2.00000
    110      -8.0865      2.00000
    111      -8.0400      2.00000
    112      -8.0333      2.00000
    113      -8.0247      2.00000
    114      -8.0050      2.00000
    115      -7.9687      2.00000
    116      -7.9490      2.00000
    117      -7.9058      2.00000
    118      -7.9039      2.00000
    119      -7.8678      2.00000
    120      -7.8638      2.00000
    121      -7.8225      2.00000
    122      -7.7894      2.00000
    123      -7.7645      2.00000
    124      -7.7365      2.00000
    125      -7.7174      2.00000
    126      -7.7023      2.00000
    127      -7.6897      2.00000
    128      -7.6528      2.00000
    129      -7.6283      2.00000
    130      -7.5682      2.00000
    131      -7.5551      2.00000
    132      -7.5213      2.00000
    133      -7.4972      2.00000
    134      -7.4518      2.00000
    135      -7.4280      2.00000
    136      -7.4056      2.00000
    137      -7.3325      2.00000
    138      -7.3049      2.00000
    139      -7.1392      2.00000
    140      -7.0795      2.00000
    141      -6.9162      2.00000
    142      -6.6905      2.00000
    143      -6.1677      2.00000
    144      -6.0220      2.00000
    145      -5.9191      2.00000
    146      -5.8225      2.00000
    147      -5.7515      2.00000
    148      -5.7279      2.00000
    149      -5.7034      2.00000
    150      -5.6543      2.00000
    151      -5.6374      2.00000
    152      -5.6009      2.00000
    153      -5.5508      2.00000
    154      -5.5245      2.00000
    155      -5.4984      2.00000
    156      -5.4405      2.00000
    157      -5.3890      2.00000
    158      -5.3739      2.00000
    159      -5.3484      2.00000
    160      -5.3424      2.00000
    161      -5.3241      2.00000
    162      -5.3030      2.00000
    163      -5.2837      2.00000
    164      -5.2390      2.00000
    165      -5.2312      2.00000
    166      -5.1906      2.00000
    167      -5.1829      2.00000
    168      -5.1560      2.00000
    169      -5.1255      2.00000
    170      -5.1179      2.00000
    171      -5.0876      2.00000
    172      -5.0671      2.00000
    173      -5.0422      2.00000
    174      -5.0197      2.00000
    175      -5.0011      2.00000
    176      -4.9826      2.00000
    177      -4.9530      2.00000
    178      -4.9392      2.00000
    179      -4.9036      2.00000
    180      -4.8557      2.00000
    181      -4.8286      2.00000
    182      -4.8094      2.00000
    183      -4.7775      2.00000
    184      -4.7498      2.00000
    185      -4.7360      2.00000
    186      -4.7237      2.00000
    187      -4.6819      2.00000
    188      -4.6735      2.00000
    189      -4.6388      2.00000
    190      -4.6127      2.00000
    191      -4.5879      2.00000
    192      -4.5715      2.00000
    193      -4.5218      2.00000
    194      -4.5187      2.00000
    195      -4.5014      2.00000
    196      -4.4768      2.00000
    197      -4.4559      2.00000
    198      -4.4462      2.00000
    199      -4.4285      2.00000
    200      -4.4045      2.00000
    201      -4.3729      2.00000
    202      -4.3483      2.00000
    203      -4.3306      2.00000
    204      -4.3123      2.00000
    205      -4.2821      2.00000
    206      -4.2735      2.00000
    207      -4.2459      2.00000
    208      -4.2240      2.00000
    209      -4.2144      2.00000
    210      -4.1950      2.00000
    211      -4.1435      2.00000
    212      -4.1309      2.00000
    213      -4.1180      2.00000
    214      -4.0916      2.00000
    215      -4.0623      2.00000
    216      -4.0542      2.00000
    217      -4.0429      2.00000
    218      -4.0297      2.00000
    219      -3.9547      2.00000
    220      -3.9220      2.00000
    221      -3.9077      2.00000
    222      -3.8674      2.00000
    223      -3.8538      2.00000
    224      -3.8472      2.00000
    225      -3.8276      2.00000
    226      -3.8154      2.00000
    227      -3.8005      2.00000
    228      -3.7850      2.00000
    229      -3.7670      2.00000
    230      -3.7294      2.00000
    231      -3.7143      2.00000
    232      -3.6976      2.00000
    233      -3.6695      2.00000
    234      -3.6472      2.00000
    235      -3.6404      2.00000
    236      -3.6067      2.00000
    237      -3.5858      2.00000
    238      -3.5629      2.00000
    239      -3.5378      2.00000
    240      -3.4934      2.00000
    241      -3.4746      2.00000
    242      -3.4047      2.00000
    243      -3.3917      2.00000
    244      -3.3697      2.00000
    245      -3.3549      2.00000
    246      -3.3416      2.00000
    247      -3.3216      2.00000
    248      -3.3109      2.00000
    249      -3.2975      2.00000
    250      -3.2790      2.00000
    251      -3.2733      2.00000
    252      -3.2342      2.00000
    253      -3.1882      2.00000
    254      -3.1805      2.00000
    255      -3.1558      2.00000
    256      -3.1311      2.00000
    257      -3.1121      2.00000
    258      -3.1055      2.00000
    259      -3.0756      2.00000
    260      -3.0688      2.00000
    261      -3.0547      2.00000
    262      -3.0367      2.00000
    263      -3.0124      2.00000
    264      -2.9882      2.00000
    265      -2.9801      2.00000
    266      -2.9711      2.00000
    267      -2.9246      2.00000
    268      -2.8878      2.00000
    269      -2.8738      2.00000
    270      -2.8590      2.00000
    271      -2.7894      2.00000
    272      -2.7600      2.00000
    273      -2.6915      2.00000
    274      -2.6387      2.00000
    275      -2.6331      2.00000
    276      -2.5842      2.00000
    277      -2.5164      2.00000
    278      -2.4680      2.00000
    279      -2.4430      2.00000
    280      -1.4787      1.99991
    281       2.8160     -0.00000
    282       3.5763     -0.00000
    283       3.6583     -0.00000
    284       3.7460     -0.00000
    285       4.0041     -0.00000
    286       4.1877      0.00000
    287       4.3798      0.00000
    288       4.7342      0.00000
    289       4.7543      0.00000
    290       4.7619      0.00000
    291       4.8166      0.00000
    292       4.9016      0.00000
    293       4.9454      0.00000
    294       5.1363      0.00000
    295       5.1795      0.00000
    296       5.2704      0.00000
    297       5.4041      0.00000
    298       5.4660      0.00000
    299       5.5521      0.00000
    300       5.6391      0.00000
    301       5.6770      0.00000
    302       5.7509      0.00000
    303       5.7807      0.00000
    304       5.8190      0.00000
    305       5.8581      0.00000
    306       5.9504      0.00000
    307       6.0008      0.00000
    308       6.0501      0.00000
    309       6.0857      0.00000
    310       6.1372      0.00000
    311       6.1438      0.00000
    312       6.1770      0.00000
    313       6.2733      0.00000
    314       6.3077      0.00000
    315       6.3321      0.00000
    316       6.3710      0.00000
    317       6.4119      0.00000
    318       6.4491      0.00000
    319       6.5092      0.00000
    320       6.5329      0.00000
    321       6.5537      0.00000
    322       6.5947      0.00000
    323       6.6376      0.00000
    324       6.6577      0.00000
    325       6.6994      0.00000
    326       6.7158      0.00000
    327       6.7452      0.00000
    328       6.7728      0.00000
    329       6.7902      0.00000
    330       6.8141      0.00000
    331       6.8362      0.00000
    332       6.8540      0.00000
    333       6.8708      0.00000
    334       6.9091      0.00000
    335       6.9365      0.00000
    336       6.9538      0.00000
    337       6.9575      0.00000
    338       6.9825      0.00000
    339       7.0404      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.4169      2.00000
      2     -21.8692      2.00000
      3     -21.8003      2.00000
      4     -21.7310      2.00000
      5     -21.6998      2.00000
      6     -21.5634      2.00000
      7     -21.5381      2.00000
      8     -21.4727      2.00000
      9     -21.4245      2.00000
     10     -21.3542      2.00000
     11     -21.3482      2.00000
     12     -21.3179      2.00000
     13     -21.2848      2.00000
     14     -21.2683      2.00000
     15     -21.2519      2.00000
     16     -21.2305      2.00000
     17     -21.2106      2.00000
     18     -21.0758      2.00000
     19     -20.9714      2.00000
     20     -20.9571      2.00000
     21     -20.8777      2.00000
     22     -20.8413      2.00000
     23     -20.7845      2.00000
     24     -20.7430      2.00000
     25     -20.7040      2.00000
     26     -20.6773      2.00000
     27     -20.6170      2.00000
     28     -20.5689      2.00000
     29     -20.5625      2.00000
     30     -20.5331      2.00000
     31     -20.4609      2.00000
     32     -20.4043      2.00000
     33     -20.3926      2.00000
     34     -20.3396      2.00000
     35     -20.3008      2.00000
     36     -20.2354      2.00000
     37     -20.2218      2.00000
     38     -20.2152      2.00000
     39     -20.2133      2.00000
     40     -20.1974      2.00000
     41     -20.1455      2.00000
     42     -20.1038      2.00000
     43     -20.0688      2.00000
     44     -20.0411      2.00000
     45     -20.0225      2.00000
     46     -19.9971      2.00000
     47     -19.9864      2.00000
     48     -19.9571      2.00000
     49     -19.9302      2.00000
     50     -19.8928      2.00000
     51     -19.8832      2.00000
     52     -19.8826      2.00000
     53     -19.8606      2.00000
     54     -19.8597      2.00000
     55     -19.8437      2.00000
     56     -19.8299      2.00000
     57     -19.8184      2.00000
     58     -19.7851      2.00000
     59     -19.7702      2.00000
     60     -19.7614      2.00000
     61     -19.7425      2.00000
     62     -19.7173      2.00000
     63     -19.6855      2.00000
     64     -19.6650      2.00000
     65     -19.6497      2.00000
     66     -19.6320      2.00000
     67     -19.6199      2.00000
     68     -19.5954      2.00000
     69     -19.4902      2.00000
     70     -19.4330      2.00000
     71     -11.5293      2.00000
     72     -11.4271      2.00000
     73     -11.2010      2.00000
     74     -11.0418      2.00000
     75     -10.8633      2.00000
     76     -10.8285      2.00000
     77     -10.7271      2.00000
     78     -10.6552      2.00000
     79     -10.5853      2.00000
     80     -10.5157      2.00000
     81     -10.5071      2.00000
     82     -10.4852      2.00000
     83     -10.4466      2.00000
     84     -10.4377      2.00000
     85      -9.9468      2.00000
     86      -9.9387      2.00000
     87      -9.9202      2.00000
     88      -9.8181      2.00000
     89      -9.4183      2.00000
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    339       7.0790      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   57925.06191 57686.86790-69362.19685    -1.90334   393.54356  -202.11555
  Hartree 67847.31928 67393.87710-57058.21024    37.29724   444.61880  -142.28833
  E(xc)   -2610.88349 -2609.56044 -2611.15398     0.79995    -0.26365    -0.49244
  Local  ************************118510.02819   -15.69395  -865.56674   312.67789
  n-local  -800.23508  -794.76070  -781.50572   -10.51686    -4.26824     1.71227
  augment   335.01575   331.80366   330.19202    -0.08389     2.14016     1.79280
  Kinetic 10527.52839 10475.28724 10448.89120    -2.36331    31.40333    25.36306
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -17.1373485    -24.8939329    -40.3581959      7.5358373      1.6072228     -3.3503042
  in kB      -12.3430319    -17.9296470    -29.0676530      5.4276238      1.1575888     -2.4130286
  external PRESSURE =     -19.7801106 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 -.779E+00 -.209E-01   -.337E-04 -.822E-04 -.156E-03
   0.233E+01 0.784E+01 0.232E+03   -.249E+01 -.764E+01 -.232E+03   0.816E-01 -.260E+00 -.311E+00   -.255E-04 -.824E-04 0.229E-03
   0.439E+02 0.578E+02 -.456E+03   -.438E+02 -.589E+02 0.456E+03   -.117E+00 0.107E+01 0.193E+00   -.699E-05 -.138E-03 0.258E-03
   0.241E+01 -.909E+01 0.508E+03   -.274E+01 0.118E+02 -.510E+03   0.321E+00 -.271E+01 0.146E+01   0.121E-03 -.251E-04 0.186E-03
   0.180E+02 -.108E+01 -.764E+02   -.151E+02 0.233E+01 0.771E+02   -.287E+01 -.727E+00 -.118E+01   -.159E-03 -.952E-04 -.375E-03
   0.816E+01 0.296E+00 0.376E+03   -.798E+01 -.113E+00 -.376E+03   -.195E+00 -.162E+00 0.287E+00   -.711E-04 -.393E-04 0.420E-03
   -.632E+01 0.381E+01 -.215E+03   -.210E+00 -.113E+01 0.215E+03   0.649E+01 -.270E+01 -.729E+00   0.949E-04 -.176E-03 -.128E-03
   -.318E+00 0.112E-01 0.749E+02   0.199E+00 -.167E+00 -.746E+02   0.147E-01 -.338E-01 0.747E-02   -.131E-04 0.232E-04 -.140E-03
   -.290E+00 0.558E+01 0.228E+03   0.160E+00 -.523E+01 -.228E+03   0.101E+00 -.351E+00 -.270E+00   0.600E-05 -.394E-05 0.288E-03
   0.255E+02 -.655E+02 -.452E+03   -.276E+02 0.646E+02 0.451E+03   0.226E+01 0.777E+00 0.904E+00   0.100E-03 0.219E-03 0.804E-03
   0.319E+01 -.146E+02 0.510E+03   -.343E+01 0.172E+02 -.511E+03   0.230E+00 -.262E+01 0.160E+01   0.118E-03 0.223E-03 0.960E-04
   0.961E+01 -.222E+00 -.104E+03   -.914E+01 -.625E+00 0.103E+03   -.577E-01 0.515E+00 0.990E+00   -.232E-03 0.668E-04 -.137E-03
   0.663E+01 -.220E+01 0.374E+03   -.657E+01 0.218E+01 -.374E+03   -.733E-01 -.195E-01 0.368E+00   -.782E-04 0.154E-03 0.380E-03
   0.565E+01 0.220E+02 -.271E+03   -.483E+01 -.206E+02 0.272E+03   -.806E+00 -.134E+01 -.132E+01   -.206E-04 0.873E-04 -.382E-04
   -.421E+01 -.147E+01 0.819E+02   0.428E+01 0.103E+01 -.823E+02   -.455E-01 0.408E+00 0.257E+00   0.910E-04 -.648E-04 -.427E-04
   -.651E+01 0.636E+01 0.227E+03   0.651E+01 -.608E+01 -.228E+03   0.801E-01 -.311E+00 0.246E+00   -.266E-05 -.546E-04 0.269E-03
   -.468E+02 0.883E+02 -.497E+03   0.438E+02 -.845E+02 0.494E+03   0.304E+01 -.385E+01 0.263E+01   0.857E-05 -.594E-04 0.301E-03
   -.595E+01 -.428E+01 0.512E+03   0.556E+01 0.709E+01 -.513E+03   0.430E+00 -.282E+01 0.157E+01   0.281E-04 -.111E-03 0.317E-03
   0.104E+01 -.160E+02 -.638E+02   -.174E+01 0.173E+02 0.633E+02   0.459E+00 -.386E+00 0.306E+00   0.126E-03 -.203E-03 -.363E-03
   -.127E+01 0.737E+00 0.381E+03   0.131E+01 -.704E+00 -.381E+03   -.183E-01 0.277E-01 -.338E+00   -.445E-04 -.336E-04 0.476E-03
   -.123E+02 -.241E+02 -.228E+03   0.149E+02 0.235E+02 0.226E+03   -.261E+01 0.561E+00 0.178E+01   0.137E-04 -.826E-04 -.724E-04
   -.273E+01 -.871E+01 0.754E+02   0.255E+01 0.770E+01 -.751E+02   0.123E+00 0.921E+00 -.209E+00   0.943E-04 0.124E-03 -.199E-03
   -.379E-01 0.449E+01 0.233E+03   0.420E+00 -.427E+01 -.233E+03   -.319E+00 -.197E+00 0.240E+00   -.471E-04 0.391E-04 0.280E-03
   -.423E+02 -.787E+02 -.477E+03   0.376E+02 0.799E+02 0.480E+03   0.452E+01 -.127E+01 -.314E+01   0.737E-04 0.585E-04 0.682E-03
   -.668E+01 -.683E+01 0.512E+03   0.615E+01 0.962E+01 -.514E+03   0.567E+00 -.279E+01 0.159E+01   0.244E-04 0.167E-03 0.244E-03
   -.415E+01 0.368E+01 -.104E+03   0.303E+01 -.520E+01 0.102E+03   0.148E+01 0.849E+00 0.250E+01   0.156E-03 0.979E-04 -.252E-03
   -.266E+01 -.646E+01 0.386E+03   0.245E+01 0.609E+01 -.386E+03   0.216E+00 0.368E+00 -.755E-01   -.617E-04 0.155E-03 0.494E-03
   -.220E+02 0.897E+01 -.281E+03   0.198E+02 -.105E+02 0.280E+03   0.225E+01 0.158E+01 0.953E+00   0.646E-05 0.933E-04 -.120E-03
   -.275E+02 0.242E+02 -.555E+03   0.311E+02 -.236E+02 0.553E+03   -.359E+01 -.674E+00 0.210E+01   -.106E-03 0.819E-04 0.789E-03
   -.333E+01 0.702E+02 -.574E+03   0.113E+01 -.690E+02 0.572E+03   0.217E+01 -.121E+01 0.282E+01   0.150E-03 -.884E-04 0.524E-03
   0.246E+02 -.145E+02 -.564E+03   -.210E+02 0.158E+02 0.562E+03   -.384E+01 -.121E+01 0.155E+01   -.881E-04 0.194E-03 0.954E-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   0.860E-04 -.288E-03 -.299E-04
   0.518E+02 -.240E+02 -.116E+03   -.622E+02 0.362E+02 0.129E+03   0.104E+02 -.122E+02 -.126E+02   -.315E-03 -.166E-03 -.346E-03
   0.108E+03 0.541E+01 0.458E+03   -.132E+03 -.712E+01 -.458E+03   0.240E+02 0.172E+01 -.263E+00   0.172E-04 -.124E-03 0.569E-03
   0.896E+02 0.997E+02 -.339E+03   -.990E+02 -.110E+03 0.319E+03   0.946E+01 0.987E+01 0.194E+02   -.123E-03 -.466E-03 0.218E-03
   -.378E+02 0.795E+02 0.864E+03   0.312E+02 -.109E+03 -.849E+03   0.656E+01 0.291E+02 -.145E+02   0.124E-03 -.157E-03 -.308E-03
   -.613E+02 -.289E+02 0.712E+02   0.798E+02 0.385E+02 -.802E+02   -.185E+02 -.980E+01 0.887E+01   -.186E-03 -.196E-03 -.464E-03
   -.857E+02 0.650E+01 0.448E+03   0.107E+03 -.907E+01 -.448E+03   -.211E+02 0.249E+01 -.858E-01   -.197E-04 -.966E-04 0.621E-03
   0.374E+02 -.263E+02 -.621E+03   -.316E+02 0.128E+02 0.637E+03   -.575E+01 0.135E+02 -.158E+02   -.149E-04 0.258E-03 0.706E-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   -.772E-04 -.114E-04 0.650E-03
   0.635E+02 -.108E+02 -.902E+02   -.774E+02 0.812E+01 0.746E+02   0.135E+02 0.199E+01 0.167E+02   0.268E-03 -.119E-03 -.732E-03
   0.168E+02 -.936E+02 0.641E+03   -.185E+02 0.115E+03 -.637E+03   0.175E+01 -.212E+02 -.444E+01   -.838E-04 -.996E-04 0.568E-03
   0.480E+02 -.929E+02 -.326E+03   -.528E+02 0.110E+03 0.343E+03   0.485E+01 -.174E+02 -.163E+02   -.275E-03 -.166E-03 -.421E-03
   -.212E+02 0.979E+02 0.160E+03   0.280E+02 -.120E+03 -.151E+03   -.681E+01 0.217E+02 -.899E+01   -.184E-06 -.690E-04 -.861E-04
   0.772E+02 0.887E+02 -.862E+03   -.801E+02 -.725E+02 0.892E+03   0.279E+01 -.162E+02 -.301E+02   0.476E-04 -.218E-03 0.521E-03
   -.254E+02 -.453E+02 0.303E+03   0.320E+02 0.585E+02 -.314E+03   -.655E+01 -.132E+02 0.107E+02   -.892E-04 -.213E-03 0.161E-03
   -.562E+02 0.111E+03 -.956E+03   0.592E+02 -.118E+03 0.978E+03   -.303E+01 0.681E+01 -.228E+02   0.682E-04 0.262E-03 0.836E-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   0.286E-03 -.353E-03 0.238E-03
   0.723E+02 -.456E+02 -.689E+02   -.877E+02 0.548E+02 0.782E+02   0.151E+02 -.900E+01 -.978E+01   -.170E-03 0.161E-03 -.451E-03
   0.103E+03 -.302E+00 0.456E+03   -.127E+03 -.116E+01 -.456E+03   0.241E+02 0.152E+01 -.462E+00   0.628E-04 0.123E-03 0.598E-03
   -.646E+02 -.139E+02 -.441E+03   0.820E+02 0.212E+01 0.428E+03   -.175E+02 0.117E+02 0.121E+02   0.313E-04 0.477E-03 0.356E-03
   -.457E+02 0.851E+02 0.861E+03   0.399E+02 -.114E+03 -.845E+03   0.583E+01 0.288E+02 -.159E+02   0.161E-03 0.327E-03 -.385E-03
   -.515E+02 -.412E+02 0.598E+02   0.661E+02 0.517E+02 -.706E+02   -.146E+02 -.104E+02 0.108E+02   -.246E-03 0.192E-03 -.185E-03
   -.892E+02 0.390E+01 0.448E+03   0.111E+03 -.563E+01 -.447E+03   -.219E+02 0.170E+01 -.207E+00   -.194E-04 0.602E-04 0.642E-03
   -.648E+02 0.764E+02 -.704E+03   0.850E+02 -.844E+02 0.721E+03   -.202E+02 0.795E+01 -.173E+02   -.259E-04 -.508E-04 0.443E-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   -.820E-04 0.293E-03 0.616E-03
   0.480E+02 0.289E+02 -.144E+03   -.598E+02 -.322E+02 0.127E+03   0.120E+02 0.336E+01 0.171E+02   0.190E-03 0.147E-03 -.297E-03
   0.183E+02 -.985E+02 0.648E+03   -.200E+02 0.120E+03 -.644E+03   0.163E+01 -.211E+02 -.378E+01   -.140E-03 0.175E-03 0.492E-03
   0.575E+02 0.187E+02 -.405E+03   -.692E+02 -.184E+02 0.421E+03   0.118E+02 -.258E+00 -.165E+02   -.229E-03 0.156E-03 -.175E-03
   -.355E+02 0.764E+02 0.132E+03   0.449E+02 -.956E+02 -.118E+03   -.934E+01 0.191E+02 -.132E+02   0.294E-04 0.814E-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   -.745E-04 0.420E-04 0.289E-03
   -.107E+03 -.606E+02 -.953E+03   0.117E+03 0.680E+02 0.978E+03   -.101E+02 -.745E+01 -.249E+02   0.137E-03 0.353E-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   0.149E-04 -.259E-03 0.109E-03
   0.522E+02 -.165E+02 -.116E+03   -.653E+02 0.303E+02 0.131E+03   0.132E+02 -.138E+02 -.144E+02   0.301E-03 -.176E-03 -.443E-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   0.106E-03 -.113E-03 0.769E-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   0.283E-03 -.338E-03 -.493E-04
   -.578E+02 0.823E+02 0.857E+03   0.545E+02 -.111E+03 -.840E+03   0.331E+01 0.289E+02 -.166E+02   0.227E-03 -.192E-03 -.102E-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 -.170E-03 -.426E-03
   -.327E+02 0.437E+02 0.345E+03   0.399E+02 -.562E+02 -.330E+03   -.715E+01 0.123E+02 -.156E+02   -.224E-04 -.892E-04 0.460E-03
   -.842E+02 -.103E+03 -.495E+03   0.945E+02 0.127E+03 0.489E+03   -.103E+02 -.234E+02 0.613E+01   -.170E-03 -.159E-03 0.543E-03
   0.941E-01 0.701E+02 0.697E+03   0.332E+00 -.869E+02 -.701E+03   -.375E+00 0.168E+02 0.366E+01   0.892E-04 -.729E-04 0.632E-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   -.291E-03 -.270E-03 -.175E-03
   0.542E+01 -.822E+02 0.643E+03   -.824E+01 0.102E+03 -.639E+03   0.278E+01 -.197E+02 -.490E+01   0.233E-04 -.156E-03 0.721E-03
   -.924E+01 -.142E+03 -.315E+03   0.166E+01 0.163E+03 0.329E+03   0.757E+01 -.210E+02 -.135E+02   0.334E-03 -.648E-04 -.337E-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 -.274E-04 0.859E-04
   0.139E+02 0.212E+03 -.911E+03   -.197E+02 -.236E+03 0.927E+03   0.582E+01 0.239E+02 -.157E+02   0.207E-04 -.367E-03 0.749E-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 -.176E-03 0.182E-03
   0.743E+02 0.116E+03 -.100E+04   -.878E+02 -.118E+03 0.103E+04   0.135E+02 0.148E+01 -.294E+02   0.112E-03 -.314E-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   -.812E-04 -.401E-03 0.318E-03
   0.466E+02 -.593E+02 -.109E+03   -.577E+02 0.715E+02 0.124E+03   0.109E+02 -.121E+02 -.154E+02   0.344E-03 0.141E-03 -.660E-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   0.641E-04 0.860E-04 0.827E-03
   -.364E+02 0.737E+00 -.495E+03   0.406E+02 -.160E+02 0.485E+03   -.416E+01 0.152E+02 0.107E+02   -.100E-03 0.363E-03 0.522E-03
   -.554E+02 0.821E+02 0.857E+03   0.510E+02 -.111E+03 -.840E+03   0.441E+01 0.289E+02 -.166E+02   0.143E-03 0.335E-03 -.965E-04
   -.603E+02 -.367E+02 0.814E+02   0.754E+02 0.487E+02 -.944E+02   -.151E+02 -.119E+02 0.130E+02   0.560E-04 0.174E-03 -.120E-03
   -.508E+02 0.348E+02 0.359E+03   0.614E+02 -.466E+02 -.346E+03   -.106E+02 0.118E+02 -.133E+02   0.155E-04 0.143E-03 0.518E-03
   -.103E+03 0.586E+02 -.652E+03   0.121E+03 -.667E+02 0.660E+03   -.178E+02 0.818E+01 -.771E+01   -.916E-04 -.174E-03 0.163E-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 0.393E-03 0.515E-03
   0.437E+02 0.612E+02 -.177E+03   -.573E+02 -.758E+02 0.162E+03   0.130E+02 0.152E+02 0.172E+02   -.103E-03 0.254E-03 -.397E-03
   0.111E+01 -.922E+02 0.656E+03   -.328E+01 0.113E+03 -.652E+03   0.212E+01 -.205E+02 -.391E+01   0.578E-04 0.172E-03 0.595E-03
   0.251E+02 0.166E+02 -.391E+03   -.356E+02 -.106E+02 0.403E+03   0.105E+02 -.599E+01 -.122E+02   0.208E-03 0.711E-04 -.169E-03
   -.362E+02 0.226E+02 0.128E+03   0.460E+02 -.300E+02 -.114E+03   -.977E+01 0.743E+01 -.144E+02   -.836E-04 0.118E-03 0.399E-04
   0.367E+02 -.823E+02 -.605E+03   -.462E+02 0.785E+02 0.580E+03   0.959E+01 0.381E+01 0.251E+02   0.232E-03 0.425E-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   0.888E-04 0.926E-04 0.285E-03
   0.863E+02 -.156E+03 -.851E+03   -.961E+02 0.170E+03 0.867E+03   0.101E+02 -.142E+02 -.165E+02   -.224E-03 0.476E-03 0.149E-02
   0.332E+01 0.102E+03 -.962E+03   -.188E+00 -.107E+03 0.982E+03   -.304E+01 0.562E+01 -.200E+02   0.825E-04 0.946E-04 0.142E-02
   0.288E+01 0.155E+02 -.479E+03   -.254E+02 0.484E+01 0.471E+03   0.225E+02 -.204E+02 0.790E+01   0.249E-03 -.284E-03 0.360E-03
   -.760E+02 -.168E+03 -.948E+03   0.100E+03 0.159E+03 0.976E+03   -.242E+02 0.889E+01 -.285E+02   -.273E-03 -.429E-03 0.404E-03
   -.903E+02 0.102E+02 -.923E+03   0.112E+03 0.208E+02 0.933E+03   -.221E+02 -.311E+02 -.967E+01   -.398E-03 0.869E-04 0.178E-02
   0.100E+03 -.161E+03 -.736E+03   -.112E+03 0.188E+03 0.714E+03   0.117E+02 -.272E+02 0.227E+02   0.904E-04 0.707E-04 0.149E-02
   -.533E+02 -.299E+02 -.933E+03   0.292E+02 0.370E+02 0.962E+03   0.241E+02 -.708E+01 -.298E+02   0.764E-05 -.130E-04 0.103E-02
   0.142E+03 -.401E+02 -.748E+03   -.172E+03 0.164E+02 0.775E+03   0.302E+02 0.240E+02 -.262E+02   -.808E-03 -.171E-03 0.888E-03
   -.121E+02 -.496E+02 0.134E+03   0.142E+02 0.564E+02 -.133E+03   -.212E+01 -.686E+01 -.533E+00   0.295E-07 -.562E-04 -.187E-04
   -.436E+02 -.176E+02 0.210E+03   0.475E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.708E+01   -.470E-05 -.334E-04 -.841E-04
   -.196E+02 -.466E+02 0.140E+03   0.227E+02 0.532E+02 -.140E+03   -.307E+01 -.656E+01 0.130E+00   0.243E-04 -.917E-05 0.556E-06
   -.430E+02 -.137E+02 0.210E+03   0.468E+02 0.157E+02 -.217E+03   -.373E+01 -.196E+01 0.721E+01   -.169E-05 0.454E-04 -.119E-03
   -.144E+02 -.493E+02 0.135E+03   0.167E+02 0.560E+02 -.135E+03   -.229E+01 -.675E+01 -.476E+00   0.555E-05 -.293E-04 0.594E-05
   -.410E+02 -.153E+02 0.212E+03   0.443E+02 0.173E+02 -.219E+03   -.327E+01 -.211E+01 0.739E+01   -.440E-05 -.533E-04 -.133E-04
   -.170E+02 -.484E+02 0.136E+03   0.196E+02 0.551E+02 -.136E+03   -.259E+01 -.670E+01 -.325E+00   -.903E-05 0.161E-04 0.295E-04
   -.419E+02 -.148E+02 0.212E+03   0.453E+02 0.168E+02 -.219E+03   -.338E+01 -.199E+01 0.737E+01   -.195E-05 0.528E-04 -.483E-04
   -.351E+02 0.379E+02 -.275E+02   0.410E+02 -.407E+02 0.231E+02   -.589E+01 0.283E+01 0.432E+01   -.128E-04 -.275E-04 0.363E-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   -.618E-04 -.744E-04 0.205E-04
   0.439E+02 -.790E+02 -.146E+03   -.485E+02 0.858E+02 0.145E+03   0.462E+01 -.687E+01 0.519E+00   -.572E-04 -.614E-04 0.759E-04
   -.238E+02 0.757E+02 -.163E+03   0.262E+02 -.834E+02 0.164E+03   -.238E+01 0.779E+01 -.520E+00   -.244E-06 -.368E-04 0.258E-03
   0.336E+02 0.234E+01 -.201E+03   -.377E+02 -.544E+01 0.207E+03   0.420E+01 0.312E+01 -.640E+01   -.659E-04 -.508E-04 0.402E-03
   -.911E+02 0.362E+01 -.155E+03   0.993E+02 -.384E+01 0.156E+03   -.821E+01 0.317E+00 -.224E+00   0.118E-04 -.773E-05 0.131E-03
   -.622E+02 -.314E+02 -.139E+03   0.701E+02 0.325E+02 0.141E+03   -.801E+01 -.115E+01 -.172E+01   -.196E-03 -.293E-04 0.684E-04
   0.364E+02 -.602E+02 -.725E+02   -.380E+02 0.636E+02 0.655E+02   0.163E+01 -.351E+01 0.720E+01   -.767E-04 -.312E-04 0.278E-03
 -----------------------------------------------------------------------------------------------
   -.137E+03 -.616E+02 0.986E+02   -.114E-12 -.661E-12 0.796E-12   0.137E+03 0.617E+02 -.987E+02   -.823E-04 -.869E-03 0.292E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.23144      1.25624      9.04181         0.029571      0.115385      0.061896
      3.62532      1.19678      7.19420        -0.075518     -0.051550     -0.074598
      2.91778      0.85031     14.23520        -0.010199     -0.013441      0.022149
      0.96230      3.86229      3.50492        -0.005659     -0.034508     -0.020529
      0.89405      3.71081     10.83523        -0.011428      0.516595     -0.544148
      3.40850      3.60253      5.35461        -0.014757      0.020629     -0.077796
      3.35036      3.36428     12.56266        -0.045039     -0.022628      0.082998
      1.23929      6.13935      8.94711        -0.104076     -0.190214      0.234976
      3.68274      6.07182      7.18273        -0.028987     -0.002011      0.044871
      3.28895      5.75215     14.49165         0.102818     -0.116565      0.070263
      1.08982      8.71998      3.43246        -0.001258     -0.011967     -0.034333
      0.84398      8.52481     10.85858         0.412017     -0.332020     -0.055395
      3.48793      8.48349      5.35145        -0.014850     -0.034539     -0.082465
      3.36458      8.15402     12.63258         0.011785      0.073919      0.049217
      6.07189      1.67656      9.05853         0.023490     -0.035543     -0.216087
      8.45604      0.95268      7.21879         0.071750     -0.031233     -0.109047
      7.91999      1.20881     14.46412         0.018418     -0.001059      0.005739
      5.79779      3.58460      3.47826         0.035000     -0.017366     -0.012582
      5.83046      4.12716     10.79817        -0.245558      0.870423     -0.186504
      8.23616      3.37556      5.37470         0.018619      0.060799     -0.082397
      8.16328      3.46131     12.55986        -0.002892     -0.013204      0.052075
      6.14379      6.60354      9.02142        -0.062781     -0.088737      0.116226
      8.51838      5.88055      7.14556         0.063015      0.023468      0.031574
      8.01360      6.38812     15.21752        -0.187969     -0.109754     -0.095238
      5.86898      8.46188      3.45629         0.038033     -0.002356      0.007833
      5.73321      9.00119     10.85066         0.365471     -0.676276      0.584870
      8.33456      8.27454      5.30321         0.004678      0.001233     -0.106147
      8.19382      8.35700     12.75924         0.037902      0.091152     -0.027128
      9.42074      3.77891     15.25090        -0.004367     -0.056881     -0.025721
      5.26291      2.10068     15.18671        -0.034792      0.047234     -0.027115
      5.61251      4.98667     16.26629        -0.265042      0.098202     -0.412989
      0.68013      0.15666      2.41968        -0.010430     -0.016846      0.016286
      0.77674      0.28839     10.27115        -0.084321     -0.044118      0.037716
      2.92021      2.35439      6.28671         0.005333      0.005759      0.035859
      2.90134      1.80635     12.90639        -0.018318     -0.010294     -0.010726
      1.48725      2.62644      2.51923         0.005828      0.037595      0.009905
      1.50449      2.70336      9.72062        -0.034075     -0.181916     -0.091906
      4.05737      4.77897      6.27447         0.024024     -0.075040     -0.011094
      3.47928      4.23826     13.94386         0.052343      0.060377     -0.035061
      4.51547      3.01862      4.31122         0.031379     -0.022591      0.009848
      4.35234      3.66185     11.25916        -0.433007     -0.652790      1.140943
      2.15280      4.25210      4.55288        -0.039538      0.019781      0.017748
      1.92172      3.96711     12.02974        -0.021450      0.037863     -0.052604
      2.58763      0.69299      8.34567         0.020952     -0.006601     -0.013261
      1.44240      0.68440     14.90486        -0.032251      0.007524      0.014234
      0.11914      1.41836      7.87318        -0.033023      0.020068     -0.016257
      8.72035      2.26839     15.44444         0.036967      0.037959     -0.011642
      0.47749      5.07869      2.56876        -0.005511     -0.014542      0.024009
      0.67346      5.14452     10.10211        -0.281408      0.159853     -0.461980
      2.98699      7.24018      6.28258        -0.013344      0.051425     -0.011247
      3.75572      6.70407     13.24131         0.008585     -0.033688     -0.033355
      1.59822      7.43957      2.49717         0.003614      0.000618      0.018539
      1.38621      7.59228      9.65365        -0.055197      0.122233     -0.040863
      4.09230      9.67716      6.28416         0.020243     -0.025911      0.023177
      3.64214      9.19520     13.85165        -0.004780      0.004159     -0.050266
      4.62673      7.89546      4.34654         0.014482      0.004285      0.027879
      4.26854      8.48829     11.32903         0.214244     -0.000522     -0.126339
      2.25809      9.11915      4.50065        -0.018944      0.026531      0.028690
      1.81124      8.36300     12.16727         0.040095      0.022713      0.025705
      2.68258      5.63446      8.39551         0.066804      0.019369     -0.073492
      0.26254      6.26723      7.65904        -0.018134      0.058594     -0.085794
      9.01597      5.23967     15.93617        -0.006854     -0.008798     -0.019588
      5.41966      9.63397      2.44706         0.010854     -0.014950      0.009044
      5.59094      0.79048     10.34187         0.079798     -0.060028      0.260102
      7.94797      1.90773      6.00750        -0.025999      0.022740      0.041678
      7.64077      1.98433     13.04707         0.005144      0.004458     -0.026243
      6.32127      2.31611      2.53522        -0.016796      0.021264      0.007838
      6.40232      3.17232      9.60885         0.082701     -0.060548      0.196166
      8.54868      4.34355      6.64167        -0.014233     -0.091467     -0.036055
      9.00611      4.18969     13.72402         0.041706      0.000165      0.052605
      9.48451      3.21744      4.35364         0.051457     -0.033534     -0.000087
      9.20524      3.18990     11.41077         1.072243     -0.328756     -1.730866
      6.96219      3.95791      4.55639        -0.042196      0.012308      0.013210
      6.86744      4.25602     12.05072        -0.008335      0.009760     -0.006041
      7.37668      0.95853      8.42851        -0.090232      0.025236      0.083818
      6.49082      0.97328     15.25013         0.005205     -0.039143     -0.037658
      4.93530      1.82047      7.91530         0.075242      0.014267      0.089724
      3.79880      1.46849     15.48337         0.051336      0.004146      0.031005
      5.38295      4.77343      2.47535        -0.004891     -0.002686     -0.007080
      5.71103      5.65066     10.26152        -0.203150      0.067848     -0.349464
      8.03299      6.78748      5.88898        -0.033568      0.042105      0.000196
      8.22910      7.01902     13.70409         0.083809     -0.035481      0.018990
      6.36138      7.17899      2.51733         0.011701      0.019410      0.011157
      6.30128      8.10329      9.62575        -0.007298      0.130935     -0.045784
      8.65088      9.21306      6.59520         0.010371     -0.023470      0.020445
      8.62661      9.55345     13.91901        -0.023601      0.023507     -0.042485
      9.58184      8.14126      4.28272         0.061828     -0.025771      0.014325
      9.10970      8.08260     11.38462        -0.657616      0.540876      1.560028
      7.06457      8.87128      4.48811        -0.057024      0.041686     -0.003441
      6.74201      8.83377     12.16467         0.023546      0.013101      0.025782
      7.54638      6.06967      8.42733        -0.024469     -0.007280     -0.004601
      6.60305      5.57141     15.09643         0.167994     -0.002003     -0.097665
      5.05150      6.64868      7.82851         0.008121      0.023367     -0.045890
      4.20438      5.75837     15.87203         0.203270     -0.077839      0.147366
      5.51333      3.35133     16.17937         0.093739      0.073661     -0.032614
      5.23265      2.55785     13.59659         0.012210     -0.034370     -0.004451
      8.07089      7.55710     16.36531        -0.040318     -0.036292     -0.063881
      1.20291      3.56806     15.75441        -0.018421     -0.030768     -0.001934
      1.81097      6.32590     14.86549        -0.108882     -0.017970      0.070911
      6.28121      5.32014     17.73276        -0.050308      0.046077     -0.090577
      3.90875      6.00307     18.56303        -0.469156      0.245478      0.355188
      0.98784      1.10046      2.51593         0.003512     -0.014108     -0.012661
      1.92887      2.91052      1.70251         0.007648     -0.014482     -0.005358
      0.91756      5.97300      2.56970         0.009714      0.007896     -0.010701
      2.02938      7.68826      1.66312         0.000345     -0.016996      0.006470
      5.75480      0.82636      2.53414         0.003896     -0.012593     -0.027059
      6.69750      2.58163      1.68004         0.000109     -0.010438      0.002526
      5.75744      5.69562      2.54052         0.012972      0.014798     -0.010701
      6.75099      7.43171      1.66419         0.004891     -0.020783      0.006307
      5.98290      2.19321     13.07673         0.032184     -0.000423     -0.063452
      0.74966      0.12682     14.49771         0.027811      0.006267     -0.009374
      7.51970      8.35225     16.27342         0.014529     -0.064376     -0.049407
      1.46726      2.62672     15.80275         0.041405     -0.004062      0.009877
      1.33662      5.94125     15.62457         0.069663      0.020023      0.055095
      7.25479      5.27443     17.72359         0.040832      0.096757      0.090699
      4.85402      6.16144     18.74196        -0.069361     -0.057281     -0.019205
      3.74491      6.43623     17.70257        -0.007638     -0.070479      0.194653
 -----------------------------------------------------------------------------------
    total drift:                                0.049218      0.081873     -0.003076


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -846.8267152821 eV

  energy  without entropy=     -846.8383111260  energy(sigma->0) =     -846.83058056
 


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




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



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   0.970   0.494   2.086
   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   0.942   0.465   2.027
   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   0.958   0.474   2.056
   30        0.627   0.975   0.492   2.095
   31        0.622   0.955   0.477   2.054
   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   4.241
   40        1.235   2.990   0.006   4.230
   41        1.234   2.979   0.005   4.218
   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   2.993   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   2.980   0.007   4.228
   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   4.228
   96        1.244   2.985   0.010   4.240
   97        1.243   2.955   0.011   4.208
   98        1.245   2.959   0.011   4.215
   99        1.243   2.964   0.010   4.217
  100        1.245   2.957   0.011   4.212
  101        1.250   2.940   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        0.150   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):     1043.001
                            User time (sec):      854.922
                          System time (sec):      188.079
                         Elapsed time (sec):     1043.284
  
                   Maximum memory used (kb):      946724.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       302861
                          Major page faults:            0
                 Voluntary context switches:        22317