iterations/neb0_image04_iter78_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  02:53:10
 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  0.300  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  0.346  0.837  0.539-  57 1.62  51 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 1.58  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 1.66  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 1.66
  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-  90 1.64  82 1.64  88 1.68  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  0.215  0.648-  95 1.62  78 1.62  96 1.65  76 1.67
  31  0.575  0.511  0.694-  95 1.64  94 1.64  92 1.64 100 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  0.386  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  0.203  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 1.58   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  0.150  0.661-  30 1.62   3 1.65
  79  0.552  0.490  0.106- 108 1.00  18 1.61
  80  0.586  0.580  0.438-  19 1.62  22 1.62
  81  0.824  0.697  0.251-  23 1.62  27 1.63
  82  0.844  0.720  0.585-  28 1.64  24 1.66
  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 1.68
  89  0.725  0.910  0.192-  27 1.62  25 1.63
  90  0.692  0.907  0.519-  28 1.64  26 1.66
  91  0.774  0.623  0.360-  22 1.61  23 1.62
  92  0.678  0.572  0.645-  24 1.63  31 1.64
  93  0.518  0.682  0.334-  22 1.62   9 1.62
  94  0.432  0.590  0.678-  31 1.64  10 1.66
  95  0.565  0.344  0.691-  30 1.62  31 1.64
  96  0.537  0.263  0.580- 110 0.98  30 1.65
  97  0.829  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  0.634- 114 0.98  10 1.63
 100  0.644  0.544  0.757- 115 0.98  31 1.65
 101  0.402  0.617  0.792- 117 0.98 116 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  0.771  0.857  0.695-  97 0.97
 113  0.150  0.270  0.675-  98 0.98
 114  0.136  0.610  0.667-  99 0.98
 115  0.744  0.541  0.757- 100 0.98
 116  0.499  0.632  0.800- 101 0.98
 117  0.388  0.660  0.755- 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
     0.299549660  0.087117630  0.607656890
     0.098754660  0.396363280  0.149605890
     0.091750500  0.380817380  0.462496790
     0.349793920  0.369705280  0.228559080
     0.343900080  0.345211300  0.536228190
     0.127180760  0.630044270  0.381903530
     0.377937440  0.623114260  0.306591650
     0.337540570  0.590190560  0.618691410
     0.111841320  0.894877960  0.146512900
     0.086612610  0.874849490  0.463493530
     0.357945350  0.870609010  0.228424420
     0.345501550  0.836872740  0.539198070
     0.623120740  0.172055220  0.386659330
     0.867791580  0.097768140  0.308130770
     0.812841350  0.123987130  0.617382900
     0.594991240  0.367865590  0.148467950
     0.598344300  0.423545010  0.460915150
     0.845226950  0.346413570  0.229416780
     0.837759550  0.355120000  0.536148810
     0.630499440  0.677681050  0.385075330
     0.874189030  0.603484920  0.305004830
     0.822047800  0.655621900  0.649723870
     0.602297830  0.868391200  0.147530340
     0.588364490  0.923737220  0.463155620
     0.855324540  0.849165190  0.226365170
     0.840896650  0.857791680  0.544667600
     0.966738590  0.387737020  0.650913880
     0.540082670  0.215288310  0.648209640
     0.575129420  0.511376880  0.694423970
     0.069797280  0.016076620  0.103283030
     0.079711850  0.029595340  0.438419330
     0.299683470  0.241616580  0.268345370
     0.297982410  0.185347310  0.550891830
     0.152627170  0.269535860  0.107532220
     0.154396910  0.277429470  0.414920370
     0.416383490  0.490435990  0.267822790
     0.356860620  0.435165440  0.595075620
     0.463395240  0.309782700  0.184022700
     0.446654460  0.375793310  0.480591990
     0.220928500  0.436366630  0.194337700
     0.197174360  0.407052440  0.513492680
     0.265553040  0.071117070  0.356231120
     0.148029760  0.070334910  0.636214890
     0.012226590  0.145558030  0.336063180
     0.894924860  0.232816850  0.659204020
     0.049001660  0.521195200  0.109646240
     0.069113070  0.527951150  0.431203830
     0.306536350  0.743015770  0.268168910
     0.385754750  0.688154600  0.565380950
     0.164015340  0.763477170  0.106590760
     0.142258330  0.779149460  0.412061900
     0.419967880  0.993107300  0.268236470
     0.373881310  0.943587510  0.591186960
     0.474812960  0.810262580  0.185530300
     0.438054170  0.871101010  0.483574700
     0.231734160  0.935842340  0.192108360
     0.186050790  0.858029780  0.519375170
     0.275296870  0.578229810  0.358358600
     0.026943220  0.643167600  0.326922520
     0.925496110  0.537726820  0.680172480
     0.556186430  0.988675300  0.104451720
     0.573763750  0.081122520  0.441438260
     0.815651800  0.195778470  0.256427260
     0.784209350  0.203420130  0.556814100
     0.648713400  0.237688230  0.108214840
     0.657030600  0.325555300  0.410149520
     0.877298620  0.445752450  0.283496540
     0.924055040  0.429848150  0.585848970
     0.973337730  0.330186080  0.185833320
     0.944677150  0.327359510  0.487063690
     0.714486690  0.406175750  0.194487420
     0.704796340  0.436764070  0.514393520
     0.757023620  0.098367930  0.359767150
     0.666317980  0.099788820  0.651021250
     0.506479600  0.186823210  0.337860890
     0.389993820  0.150291490  0.661003950
     0.552418840  0.489868350  0.105659010
     0.586087660  0.579892960  0.438008160
     0.824376510  0.696557110  0.251368310
     0.844310380  0.720251910  0.585018790
     0.652829290  0.736735910  0.107450990
     0.646662320  0.831590890  0.410870700
     0.887787000  0.945480190  0.281512970
     0.885137030  0.980266460  0.594152490
     0.983325480  0.835488210  0.182805940
     0.934873140  0.829467640  0.485947470
     0.724993590  0.910405040  0.191573100
     0.691879470  0.906573450  0.519234060
     0.774439330  0.622893030  0.359716800
     0.677598960  0.572191890  0.644776800
     0.518404930  0.682313640  0.334156250
     0.431633080  0.589997440  0.677520140
     0.565222290  0.343590970  0.690715580
     0.537274010  0.262935610  0.580422260
     0.828581250  0.775990340  0.698586620
     0.123269830  0.366167030  0.672447850
     0.185721200  0.649486100  0.634428250
     0.643830850  0.544331140  0.757402570
     0.401570540  0.616797180  0.792027000
     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
     0.614201290  0.224983350  0.558271550
     0.077000760  0.013063160  0.618845350
     0.771459380  0.857252940  0.694748620
     0.150250500  0.269580430  0.674519990
     0.136213920  0.609686600  0.666610070
     0.744063870  0.540959400  0.756744720
     0.499423570  0.632378450  0.799584870
     0.388490370  0.659858690  0.754830520

  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
   0.29954966  0.08711763  0.60765689
   0.09875466  0.39636328  0.14960589
   0.09175050  0.38081738  0.46249679
   0.34979392  0.36970528  0.22855908
   0.34390008  0.34521130  0.53622819
   0.12718076  0.63004427  0.38190353
   0.37793744  0.62311426  0.30659165
   0.33754057  0.59019056  0.61869141
   0.11184132  0.89487796  0.14651290
   0.08661261  0.87484949  0.46349353
   0.35794535  0.87060901  0.22842442
   0.34550155  0.83687274  0.53919807
   0.62312074  0.17205522  0.38665933
   0.86779158  0.09776814  0.30813077
   0.81284135  0.12398713  0.61738290
   0.59499124  0.36786559  0.14846795
   0.59834430  0.42354501  0.46091515
   0.84522695  0.34641357  0.22941678
   0.83775955  0.35512000  0.53614881
   0.63049944  0.67768105  0.38507533
   0.87418903  0.60348492  0.30500483
   0.82204780  0.65562190  0.64972387
   0.60229783  0.86839120  0.14753034
   0.58836449  0.92373722  0.46315562
   0.85532454  0.84916519  0.22636517
   0.84089665  0.85779168  0.54466760
   0.96673859  0.38773702  0.65091388
   0.54008267  0.21528831  0.64820964
   0.57512942  0.51137688  0.69442397
   0.06979728  0.01607662  0.10328303
   0.07971185  0.02959534  0.43841933
   0.29968347  0.24161658  0.26834537
   0.29798241  0.18534731  0.55089183
   0.15262717  0.26953586  0.10753222
   0.15439691  0.27742947  0.41492037
   0.41638349  0.49043599  0.26782279
   0.35686062  0.43516544  0.59507562
   0.46339524  0.30978270  0.18402270
   0.44665446  0.37579331  0.48059199
   0.22092850  0.43636663  0.19433770
   0.19717436  0.40705244  0.51349268
   0.26555304  0.07111707  0.35623112
   0.14802976  0.07033491  0.63621489
   0.01222659  0.14555803  0.33606318
   0.89492486  0.23281685  0.65920402
   0.04900166  0.52119520  0.10964624
   0.06911307  0.52795115  0.43120383
   0.30653635  0.74301577  0.26816891
   0.38575475  0.68815460  0.56538095
   0.16401534  0.76347717  0.10659076
   0.14225833  0.77914946  0.41206190
   0.41996788  0.99310730  0.26823647
   0.37388131  0.94358751  0.59118696
   0.47481296  0.81026258  0.18553030
   0.43805417  0.87110101  0.48357470
   0.23173416  0.93584234  0.19210836
   0.18605079  0.85802978  0.51937517
   0.27529687  0.57822981  0.35835860
   0.02694322  0.64316760  0.32692252
   0.92549611  0.53772682  0.68017248
   0.55618643  0.98867530  0.10445172
   0.57376375  0.08112252  0.44143826
   0.81565180  0.19577847  0.25642726
   0.78420935  0.20342013  0.55681410
   0.64871340  0.23768823  0.10821484
   0.65703060  0.32555530  0.41014952
   0.87729862  0.44575245  0.28349654
   0.92405504  0.42984815  0.58584897
   0.97333773  0.33018608  0.18583332
   0.94467715  0.32735951  0.48706369
   0.71448669  0.40617575  0.19448742
   0.70479634  0.43676407  0.51439352
   0.75702362  0.09836793  0.35976715
   0.66631798  0.09978882  0.65102125
   0.50647960  0.18682321  0.33786089
   0.38999382  0.15029149  0.66100395
   0.55241884  0.48986835  0.10565901
   0.58608766  0.57989296  0.43800816
   0.82437651  0.69655711  0.25136831
   0.84431038  0.72025191  0.58501879
   0.65282929  0.73673591  0.10745099
   0.64666232  0.83159089  0.41087070
   0.88778700  0.94548019  0.28151297
   0.88513703  0.98026646  0.59415249
   0.98332548  0.83548821  0.18280594
   0.93487314  0.82946764  0.48594747
   0.72499359  0.91040504  0.19157310
   0.69187947  0.90657345  0.51923406
   0.77443933  0.62289303  0.35971680
   0.67759896  0.57219189  0.64477680
   0.51840493  0.68231364  0.33415625
   0.43163308  0.58999744  0.67752014
   0.56522229  0.34359097  0.69071558
   0.53727401  0.26293561  0.58042226
   0.82858125  0.77599034  0.69858662
   0.12326983  0.36616703  0.67244785
   0.18572120  0.64948610  0.63442825
   0.64383085  0.54433114  0.75740257
   0.40157054  0.61679718  0.79202700
   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
   0.61420129  0.22498335  0.55827155
   0.07700076  0.01306316  0.61884535
   0.77145938  0.85725294  0.69474862
   0.15025050  0.26958043  0.67451999
   0.13621392  0.60968660  0.66661007
   0.74406387  0.54095940  0.75674472
   0.49942357  0.63237845  0.79958487
   0.38849037  0.65985869  0.75483052
 
 position of ions in cartesian coordinates  (Angst):
   1.23144282  1.25623588  9.04180533
   3.62532164  1.19678140  7.19419868
   2.91890774  0.84890206 14.23599117
   0.96229701  3.86229064  3.50491892
   0.89404623  3.71080641 10.83522680
   3.40850389  3.60252655  5.35460899
   3.35107243  3.36384937 12.56258244
   1.23929002  6.13935298  8.94711369
   3.68274336  6.07182475  7.18273107
   3.28910333  5.75100568 14.49450437
   1.08981761  8.71997720  3.43245734
   0.84398099  8.52481338 10.85857810
   3.48793403  8.48349279  5.35145422
   3.36667766  8.15475578 12.63215984
   6.07188789  1.67656112  9.05853105
   8.45603885  0.95268404  7.21878908
   7.92058622  1.20817027 14.46384902
   5.79778504  3.58460003  3.47825962
   5.83045833  4.12715811 10.79817264
   8.23616187  3.37556468  5.37470291
   8.16339714  3.46040292 12.56072275
   6.14378830  6.60354101  9.02142161
   8.51837765  5.88055018  7.14555556
   8.01029682  6.38858959 15.22152291
   5.86898279  8.46188174  3.45629360
   5.73321187  9.00119107 10.85066166
   8.33455602  8.27453734  5.30321077
   8.19396604  8.35859662 12.76029824
   9.42021018  3.77823360 15.24940209
   5.26273836  2.09783818 15.18604802
   5.60424511  4.98301996 16.26874255
   0.68012703  0.15665573  2.41968178
   0.77673777  0.28838646 10.27114777
   2.92021163  2.35438927  6.28670946
   2.90363596  1.80608350 12.90611751
   1.48724799  2.62644367  2.51923044
   1.50449290  2.70336153  9.72062165
   4.05737397  4.77896523  6.27446662
   3.47736408  4.24039130 13.94124120
   4.51547151  3.01862176  4.31122493
   4.35234399  3.66185027 11.25915535
   2.15279800  4.25209608  4.55288145
   1.92133006  3.96644923 12.02994219
   2.58763380  0.69298749  8.34566869
   1.44244935  0.68536587 14.90503885
   0.11913981  1.41836402  7.87318064
   8.72043421  2.26864189 15.44362084
   0.47748786  5.07869281  2.56875702
   0.67345987  5.14452495 10.10210534
   2.98698829  7.24018343  6.28257541
   3.75891773  6.70559863 13.24556397
   1.59821796  7.43956586  2.49717422
   1.38621069  7.59228167  9.65365433
   4.09230141  9.67715533  6.28415818
   3.64321913  9.19461865 13.85013892
   4.62672942  7.89545786  4.34654450
   4.26854001  8.48828699 11.32903333
   2.25809181  9.11914723  4.50065318
   1.81293843  8.36091675 12.16775528
   2.68258080  5.63445630  8.39551061
   0.26254336  6.26723091  7.65903618
   9.01833025  5.23978221 15.93486321
   5.41965855  9.63396850  2.44706147
   5.59093758  0.79048379 10.34187430
   7.94797215  1.90772806  6.00749579
   7.64158685  1.98219084 13.04486255
   6.32127096  2.31611017  2.53522264
   6.40231642  3.17231502  9.60885171
   8.54867849  4.34355451  6.64166622
   9.00428801  4.18857793 13.72508220
   9.48451431  3.21743882  4.35364355
   9.20523645  3.18989582 11.41077227
   6.96218694  3.95790648  4.55638904
   6.86776107  4.25596886 12.05104678
   7.37668040  0.95852859  8.42850966
   6.49281562  0.97237419 15.25191752
   4.93529930  1.82046514  7.91529682
   3.80022458  1.46448837 15.48578902
   5.38294595  4.77343396  2.47534548
   5.71102571  5.65066257 10.26151501
   8.03298851  6.78747538  5.88897633
   8.22723052  7.01836509 13.70563301
   6.36137751  7.17899046  2.51732741
   6.30128458  8.10328774  9.62574728
   8.65088062  9.21306153  6.59519578
   8.62505846  9.55203007 13.91961441
   9.58183814  8.14126447  4.28271906
   9.10970304  8.08259811 11.38462182
   7.06456954  8.87127804  4.48811328
   6.74189496  8.83394180 12.16444940
   7.54638465  6.06966901  8.42733008
   6.60274110  5.57562088 15.10562454
   5.05150353  6.64868245  7.82850569
   4.20597085  5.74912385 15.87272503
   5.50770686  3.34806036 16.18186358
   5.23536988  2.56212872 13.59794697
   8.07396085  7.56149819 16.36626379
   1.20118067  3.56804871 15.75389305
   1.80972680  6.32880039 14.86318202
   6.27369383  5.30413681 17.74418504
   3.91303184  6.01026910 18.55535511
   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
   5.98497391  2.19230976 13.07900723
   0.75032005  0.12729161 14.49811083
   7.51734707  8.35334697 16.27634835
   1.46408895  2.62687798 15.80243848
   1.32731202  5.94098133 15.61712740
   7.25039645  5.27128150 17.72877314
   4.86654308  6.16209798 18.73241847
   3.78557448  6.42987423 17.68392788
 


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


 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) : 0.4236923E+04  (-0.2386603E+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  =     46234.48133611
  -Hartree energ DENC   =    -76339.60504943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.10137431
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =        -0.01074883
  eigenvalues    EBANDS =     -1931.10347771
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4236.92335085 eV

  energy without entropy =     4236.93409968  energy(sigma->0) =     4236.92693379


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




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



 eigenvalue-minimisations  :  3351
 total energy-change (2. order) :-0.4665648E+04  (-0.4568689E+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  =     46234.48133611
  -Hartree energ DENC   =    -76339.60504943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.10137431
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01810223
  eigenvalues    EBANDS =     -6596.78010494
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -428.72442533 eV

  energy without entropy =     -428.74252755  energy(sigma->0) =     -428.73045940


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5141496E+03  (-0.5119109E+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  =     46234.48133611
  -Hartree energ DENC   =    -76339.60504943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.10137431
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01190033
  eigenvalues    EBANDS =     -7110.92352543
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -942.87404772 eV

  energy without entropy =     -942.88594804  energy(sigma->0) =     -942.87801449


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.1232953E+02  (-0.1228276E+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  =     46234.48133611
  -Hartree energ DENC   =    -76339.60504943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.10137431
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01187831
  eigenvalues    EBANDS =     -7123.25303034
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.20357464 eV

  energy without entropy =     -955.21545296  energy(sigma->0) =     -955.20753408


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




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



 eigenvalue-minimisations  :  3201
 total energy-change (2. order) :-0.4051010E+00  (-0.4045452E+00)
 number of electron     559.9999764 magnetization 
 augmentation part       51.8794834 magnetization 

 Broyden mixing:
  rms(total) = 0.81218E+01    rms(broyden)= 0.81162E+01
  rms(prec ) = 0.84333E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46234.48133611
  -Hartree energ DENC   =    -76339.60504943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.10137431
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01186673
  eigenvalues    EBANDS =     -7123.65811975
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.60867563 eV

  energy without entropy =     -955.62054236  energy(sigma->0) =     -955.61263121


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) : 0.1079808E+03  (-0.4703395E+02)
 number of electron     559.9999808 magnetization 
 augmentation part       42.2398588 magnetization 

 Broyden mixing:
  rms(total) = 0.37618E+01    rms(broyden)= 0.37595E+01
  rms(prec ) = 0.37945E+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  =     46234.48133611
  -Hartree energ DENC   =    -77643.63308041
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.98510755
  PAW double counting   =     45900.42171688   -45503.76868402
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5771.84307374
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.62791080 eV

  energy without entropy =     -847.63950664  energy(sigma->0) =     -847.63177608


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




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



 eigenvalue-minimisations  :  3534
 total energy-change (2. order) : 0.4562673E+00  (-0.1442286E+01)
 number of electron     559.9999810 magnetization 
 augmentation part       41.5603130 magnetization 

 Broyden mixing:
  rms(total) = 0.14607E+01    rms(broyden)= 0.14605E+01
  rms(prec ) = 0.14887E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2785
  1.2785  1.2785

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46234.48133611
  -Hartree energ DENC   =    -77852.32351527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1811.12692131
  PAW double counting   =     65551.40754345   -65154.42006823
  entropy T*S    EENTRO =         0.01159583
  eigenvalues    EBANDS =     -5574.17262770
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.17164351 eV

  energy without entropy =     -847.18323934  energy(sigma->0) =     -847.17550878


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




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



 eigenvalue-minimisations  :  3165
 total energy-change (2. order) : 0.3338404E+00  (-0.9632738E-01)
 number of electron     559.9999809 magnetization 
 augmentation part       41.7727510 magnetization 

 Broyden mixing:
  rms(total) = 0.59333E+00    rms(broyden)= 0.59331E+00
  rms(prec ) = 0.61065E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5571
  1.0862  1.0862  2.4990

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46234.48133611
  -Hartree energ DENC   =    -77949.84996178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1815.08267444
  PAW double counting   =     75569.16313648   -75172.23019289
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5480.21356228
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.83780310 eV

  energy without entropy =     -846.84939894  energy(sigma->0) =     -846.84166838


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.4960368E-01  (-0.4066245E-01)
 number of electron     559.9999810 magnetization 
 augmentation part       41.6980483 magnetization 

 Broyden mixing:
  rms(total) = 0.85285E-01    rms(broyden)= 0.85239E-01
  rms(prec ) = 0.96109E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5004
  2.5212  1.0374  1.0374  1.4053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46234.48133611
  -Hartree energ DENC   =    -78075.00184412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.98396848
  PAW double counting   =     83398.20258879   -83001.83642464
  entropy T*S    EENTRO =         0.01159583
  eigenvalues    EBANDS =     -5360.34659087
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.78819942 eV

  energy without entropy =     -846.79979525  energy(sigma->0) =     -846.79206470


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.5094915E-02  (-0.7314750E-02)
 number of electron     559.9999810 magnetization 
 augmentation part       41.6546187 magnetization 

 Broyden mixing:
  rms(total) = 0.59457E-01    rms(broyden)= 0.59427E-01
  rms(prec ) = 0.67822E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3812
  2.5547  1.6530  1.0260  1.0260  0.6461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46234.48133611
  -Hartree energ DENC   =    -78098.94911583
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.54437232
  PAW double counting   =     82973.88663018   -82577.48420323
  entropy T*S    EENTRO =         0.01159583
  eigenvalues    EBANDS =     -5337.00108071
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.79329433 eV

  energy without entropy =     -846.80489017  energy(sigma->0) =     -846.79715961


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.8792439E-03  (-0.6586443E-03)
 number of electron     559.9999810 magnetization 
 augmentation part       41.6683720 magnetization 

 Broyden mixing:
  rms(total) = 0.34056E-01    rms(broyden)= 0.34053E-01
  rms(prec ) = 0.43062E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4726
  2.5005  2.2402  1.0345  1.0345  1.0130  1.0130

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46234.48133611
  -Hartree energ DENC   =    -78109.88503525
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.64802388
  PAW double counting   =     82767.96416547   -82371.48082761
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5326.24884451
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.79241509 eV

  energy without entropy =     -846.80401092  energy(sigma->0) =     -846.79628037


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) :-0.2298343E-03  (-0.7243730E-03)
 number of electron     559.9999810 magnetization 
 augmentation part       41.6685072 magnetization 

 Broyden mixing:
  rms(total) = 0.11914E-01    rms(broyden)= 0.11901E-01
  rms(prec ) = 0.21165E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4978
  2.9324  2.5227  1.1452  1.1452  0.9041  0.9173  0.9173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46234.48133611
  -Hartree energ DENC   =    -78127.81964672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.79445861
  PAW double counting   =     82440.56510174   -82044.01516334
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5308.52749815
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.79264492 eV

  energy without entropy =     -846.80424076  energy(sigma->0) =     -846.79651020


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




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



 eigenvalue-minimisations  :  3165
 total energy-change (2. order) :-0.2760492E-02  (-0.4425265E-03)
 number of electron     559.9999810 magnetization 
 augmentation part       41.6739486 magnetization 

 Broyden mixing:
  rms(total) = 0.13755E-01    rms(broyden)= 0.13749E-01
  rms(prec ) = 0.17979E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5014
  3.1263  2.5429  1.1422  1.1422  1.1423  1.1423  0.8865  0.8865

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46234.48133611
  -Hartree energ DENC   =    -78140.97107250
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.86559168
  PAW double counting   =     82341.00533067   -81944.40551100
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5295.49984721
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.79540542 eV

  energy without entropy =     -846.80700125  energy(sigma->0) =     -846.79927070


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.3838434E-02  (-0.3054625E-03)
 number of electron     559.9999810 magnetization 
 augmentation part       41.6733780 magnetization 

 Broyden mixing:
  rms(total) = 0.96949E-02    rms(broyden)= 0.96862E-02
  rms(prec ) = 0.12602E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5880
  3.4590  2.4390  2.1789  1.1305  1.1305  1.0215  0.9216  1.0054  1.0054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46234.48133611
  -Hartree energ DENC   =    -78148.81023461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.89435859
  PAW double counting   =     82387.58905567   -81990.98714473
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5287.69538171
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.79924385 eV

  energy without entropy =     -846.81083969  energy(sigma->0) =     -846.80310913


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) :-0.4641071E-02  (-0.1179225E-03)
 number of electron     559.9999810 magnetization 
 augmentation part       41.6714220 magnetization 

 Broyden mixing:
  rms(total) = 0.35892E-02    rms(broyden)= 0.35833E-02
  rms(prec ) = 0.55403E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7055
  4.7845  2.7574  2.4870  1.0774  1.0774  1.0804  1.0804  0.9082  0.9082  0.8940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46234.48133611
  -Hartree energ DENC   =    -78157.66771481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.92995392
  PAW double counting   =     82488.18322347   -82091.58887196
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5278.87057848
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.80388492 eV

  energy without entropy =     -846.81548076  energy(sigma->0) =     -846.80775020


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) :-0.2243842E-02  (-0.4431987E-04)
 number of electron     559.9999810 magnetization 
 augmentation part       41.6699458 magnetization 

 Broyden mixing:
  rms(total) = 0.37090E-02    rms(broyden)= 0.37077E-02
  rms(prec ) = 0.44309E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7167
  5.3247  2.8109  2.4814  1.0213  1.0213  1.0417  1.0417  1.1908  1.1029  0.8975
  0.9493

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46234.48133611
  -Hartree energ DENC   =    -78162.28254988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.93735449
  PAW double counting   =     82505.00710738   -82108.41691443
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5274.26122926
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.80612876 eV

  energy without entropy =     -846.81772460  energy(sigma->0) =     -846.80999404


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.1177396E-02  (-0.2141126E-04)
 number of electron     559.9999810 magnetization 
 augmentation part       41.6700469 magnetization 

 Broyden mixing:
  rms(total) = 0.25122E-02    rms(broyden)= 0.25105E-02
  rms(prec ) = 0.29987E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7250
  5.6581  2.8068  2.4534  1.3221  1.3221  0.9998  0.9998  1.2964  1.0548  1.0548
  0.8660  0.8660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46234.48133611
  -Hartree energ DENC   =    -78163.60310229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.93282173
  PAW double counting   =     82490.08976723   -82093.50046378
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5272.93643199
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.80730616 eV

  energy without entropy =     -846.81890200  energy(sigma->0) =     -846.81117144


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




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



 eigenvalue-minimisations  :  2427
 total energy-change (2. order) :-0.7500055E-03  (-0.2932117E-05)
 number of electron     559.9999810 magnetization 
 augmentation part       41.6703237 magnetization 

 Broyden mixing:
  rms(total) = 0.13551E-02    rms(broyden)= 0.13548E-02
  rms(prec ) = 0.17394E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8711
  6.8727  3.2045  2.5647  2.4692  0.9730  0.9730  1.1901  1.1901  1.0472  1.0472
  0.8912  0.9509  0.9509

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46234.48133611
  -Hartree energ DENC   =    -78164.31491982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.92920526
  PAW double counting   =     82478.11286917   -82081.52405634
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5272.22125738
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.80805617 eV

  energy without entropy =     -846.81965201  energy(sigma->0) =     -846.81192145


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




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



 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.5801385E-03  (-0.4076319E-05)
 number of electron     559.9999810 magnetization 
 augmentation part       41.6706561 magnetization 

 Broyden mixing:
  rms(total) = 0.72276E-03    rms(broyden)= 0.72209E-03
  rms(prec ) = 0.87397E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8651
  7.1424  3.4575  2.6075  2.4861  0.9937  0.9937  1.2416  1.2416  1.0201  1.0201
  0.8707  0.8707  1.0831  1.0831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46234.48133611
  -Hartree energ DENC   =    -78165.07581877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.92695676
  PAW double counting   =     82472.37134045   -82075.78342752
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5271.45779017
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.80863630 eV

  energy without entropy =     -846.82023214  energy(sigma->0) =     -846.81250158


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




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



 eigenvalue-minimisations  :  2697
 total energy-change (2. order) :-0.1074236E-03  (-0.3124602E-05)
 number of electron     559.9999810 magnetization 
 augmentation part       41.6703599 magnetization 

 Broyden mixing:
  rms(total) = 0.67510E-03    rms(broyden)= 0.67402E-03
  rms(prec ) = 0.74968E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8262
  7.3833  3.6093  2.7976  2.4797  1.2846  1.2846  0.9880  0.9880  1.1743  0.9201
  0.9201  1.0636  0.9817  0.8320  0.6867

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46234.48133611
  -Hartree energ DENC   =    -78165.21905330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.92958199
  PAW double counting   =     82473.84684188   -82077.25897730
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5271.31723993
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.80874373 eV

  energy without entropy =     -846.82033957  energy(sigma->0) =     -846.81260901


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




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



 eigenvalue-minimisations  :  2004
 total energy-change (2. order) :-0.3993748E-04  (-0.3347412E-06)
 number of electron     559.9999810 magnetization 
 augmentation part       41.6704979 magnetization 

 Broyden mixing:
  rms(total) = 0.60593E-03    rms(broyden)= 0.60589E-03
  rms(prec ) = 0.65181E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8382
  7.4798  3.8112  2.8208  2.4603  1.7568  1.2289  1.2289  0.9715  0.9715  1.0592
  1.0592  0.8666  0.8821  0.8821  0.9659  0.9659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46234.48133611
  -Hartree energ DENC   =    -78165.26537025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.92951932
  PAW double counting   =     82473.29481454   -82076.70582510
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5271.27202511
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.80878367 eV

  energy without entropy =     -846.82037951  energy(sigma->0) =     -846.81264895


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




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



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.2134334E-04  (-0.2196658E-06)
 number of electron     559.9999810 magnetization 
 augmentation part       41.6705491 magnetization 

 Broyden mixing:
  rms(total) = 0.27912E-03    rms(broyden)= 0.27901E-03
  rms(prec ) = 0.31013E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9113
  7.8826  4.7355  2.9408  2.5012  2.2388  0.9935  0.9935  1.2492  1.2492  1.0136
  1.0136  1.0348  1.0348  0.8549  0.8549  0.9508  0.9508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46234.48133611
  -Hartree energ DENC   =    -78165.30019757
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.92998087
  PAW double counting   =     82475.57042428   -82078.98078312
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5271.23833240
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.80880501 eV

  energy without entropy =     -846.82040085  energy(sigma->0) =     -846.81267029


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




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



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.7270704E-05  (-0.1653756E-06)
 number of electron     559.9999810 magnetization 
 augmentation part       41.6705491 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46234.48133611
  -Hartree energ DENC   =    -78165.34757134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.93059040
  PAW double counting   =     82476.06254309   -82079.47267153
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5271.19180584
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.80881228 eV

  energy without entropy =     -846.82040812  energy(sigma->0) =     -846.81267756


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




 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 -90.3105       2 -90.2971       3 -90.2270       4 -89.9515       5 -90.0468
       6 -90.2174       7 -90.3967       8 -90.1674       9 -90.2350      10 -90.1595
      11 -89.9273      12 -90.4369      13 -90.2060      14 -90.3267      15 -90.4525
      16 -90.2790      17 -91.2037      18 -89.9655      19 -90.3905      20 -90.1889
      21 -90.4738      22 -90.2334      23 -90.1655      24 -90.6550      25 -89.9480
      26 -90.5846      27 -90.1842      28 -91.1987      29 -90.7777      30 -90.6575
      31 -90.5240      32 -75.4438      33 -76.3402      34 -76.1482      35 -75.9924
      36 -76.4533      37 -76.1089      38 -76.1386      39 -75.8928      40 -76.0582
      41 -76.2404      42 -76.0666      43 -75.6776      44 -76.1931      45 -76.3021
      46 -76.1968      47 -76.7563      48 -75.4678      49 -75.9686      50 -76.0982
      51 -76.1533      52 -76.4260      53 -76.1763      54 -76.1568      55 -76.1967
      56 -76.0480      57 -76.3349      58 -76.0488      59 -76.3449      60 -76.1101
      61 -76.0624      62 -76.5227      63 -75.4741      64 -76.5111      65 -76.1309
      66 -76.9421      67 -76.5060      68 -76.4225      69 -76.1120      70 -76.6188
      71 -76.0692      72 -76.3601      73 -76.0532      74 -76.5324      75 -76.2701
      76 -76.7879      77 -76.2866      78 -76.3701      79 -75.4933      80 -76.0975
      81 -76.0846      82 -76.5191      83 -76.4924      84 -76.2366      85 -76.1574
      86 -76.9602      87 -76.0470      88 -76.5232      89 -76.0377      90 -76.4959
      91 -76.1712      92 -76.1549      93 -76.1817      94 -76.2721      95 -76.5283
      96 -76.5657      97 -76.3527      98 -76.3573      99 -75.9839     100 -76.2974
     101 -74.8087     102 -38.9305     103 -40.6620     104 -38.9644     105 -40.6235
     106 -38.9447     107 -40.7101     108 -38.9695     109 -40.6957     110 -40.4740
     111 -40.3030     112 -40.6089     113 -40.2471     114 -40.0561     115 -40.4611
     116 -38.7153     117 -38.8632
 
 
 
 E-fermi :  -1.2979     XC(G=0):  -6.1380     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4418      2.00000
      2     -21.8664      2.00000
      3     -21.8518      2.00000
      4     -21.7235      2.00000
      5     -21.6302      2.00000
      6     -21.6051      2.00000
      7     -21.5521      2.00000
      8     -21.4754      2.00000
      9     -21.4360      2.00000
     10     -21.4082      2.00000
     11     -21.3879      2.00000
     12     -21.3549      2.00000
     13     -21.3063      2.00000
     14     -21.2117      2.00000
     15     -21.1184      2.00000
     16     -21.1069      2.00000
     17     -21.0805      2.00000
     18     -21.0619      2.00000
     19     -21.0174      2.00000
     20     -21.0099      2.00000
     21     -20.9536      2.00000
     22     -20.8758      2.00000
     23     -20.8719      2.00000
     24     -20.7834      2.00000
     25     -20.7691      2.00000
     26     -20.7118      2.00000
     27     -20.6242      2.00000
     28     -20.5679      2.00000
     29     -20.5357      2.00000
     30     -20.4979      2.00000
     31     -20.4159      2.00000
     32     -20.4007      2.00000
     33     -20.3839      2.00000
     34     -20.3338      2.00000
     35     -20.3326      2.00000
     36     -20.3219      2.00000
     37     -20.2981      2.00000
     38     -20.2438      2.00000
     39     -20.1652      2.00000
     40     -20.1516      2.00000
     41     -20.1499      2.00000
     42     -20.1348      2.00000
     43     -20.1107      2.00000
     44     -20.0721      2.00000
     45     -20.0443      2.00000
     46     -20.0023      2.00000
     47     -19.9986      2.00000
     48     -19.9663      2.00000
     49     -19.9510      2.00000
     50     -19.9326      2.00000
     51     -19.8953      2.00000
     52     -19.8774      2.00000
     53     -19.8658      2.00000
     54     -19.8531      2.00000
     55     -19.8411      2.00000
     56     -19.8111      2.00000
     57     -19.8030      2.00000
     58     -19.7794      2.00000
     59     -19.7586      2.00000
     60     -19.7325      2.00000
     61     -19.7217      2.00000
     62     -19.6946      2.00000
     63     -19.6796      2.00000
     64     -19.6729      2.00000
     65     -19.6597      2.00000
     66     -19.6543      2.00000
     67     -19.5785      2.00000
     68     -19.5492      2.00000
     69     -19.4948      2.00000
     70     -19.4350      2.00000
     71     -11.7145      2.00000
     72     -11.2834      2.00000
     73     -11.1572      2.00000
     74     -10.9548      2.00000
     75     -10.9335      2.00000
     76     -10.8988      2.00000
     77     -10.8522      2.00000
     78     -10.7746      2.00000
     79     -10.7705      2.00000
     80     -10.7230      2.00000
     81     -10.4926      2.00000
     82     -10.0949      2.00000
     83     -10.0068      2.00000
     84      -9.9740      2.00000
     85      -9.9626      2.00000
     86      -9.9305      2.00000
     87      -9.9296      2.00000
     88      -9.8637      2.00000
     89      -9.8563      2.00000
     90      -9.6905      2.00000
     91      -9.6542      2.00000
     92      -9.4751      2.00000
     93      -9.1240      2.00000
     94      -9.0578      2.00000
     95      -8.9555      2.00000
     96      -8.9272      2.00000
     97      -8.8627      2.00000
     98      -8.8282      2.00000
     99      -8.7769      2.00000
    100      -8.7351      2.00000
    101      -8.7250      2.00000
    102      -8.5963      2.00000
    103      -8.5958      2.00000
    104      -8.5159      2.00000
    105      -8.4564      2.00000
    106      -8.3648      2.00000
    107      -8.3156      2.00000
    108      -8.2288      2.00000
    109      -8.1258      2.00000
    110      -8.1167      2.00000
    111      -8.1084      2.00000
    112      -8.0400      2.00000
    113      -8.0190      2.00000
    114      -7.9958      2.00000
    115      -7.9723      2.00000
    116      -7.9509      2.00000
    117      -7.9370      2.00000
    118      -7.9022      2.00000
    119      -7.8916      2.00000
    120      -7.8849      2.00000
    121      -7.8670      2.00000
    122      -7.8249      2.00000
    123      -7.8110      2.00000
    124      -7.7691      2.00000
    125      -7.7246      2.00000
    126      -7.6920      2.00000
    127      -7.6741      2.00000
    128      -7.6275      2.00000
    129      -7.5946      2.00000
    130      -7.5443      2.00000
    131      -7.5294      2.00000
    132      -7.5038      2.00000
    133      -7.4788      2.00000
    134      -7.4685      2.00000
    135      -7.4216      2.00000
    136      -7.3535      2.00000
    137      -7.2777      2.00000
    138      -7.2683      2.00000
    139      -7.1997      2.00000
    140      -7.0883      2.00000
    141      -6.9414      2.00000
    142      -6.6582      2.00000
    143      -6.2549      2.00000
    144      -6.0064      2.00000
    145      -5.9384      2.00000
    146      -5.8076      2.00000
    147      -5.7529      2.00000
    148      -5.7280      2.00000
    149      -5.6746      2.00000
    150      -5.6676      2.00000
    151      -5.6182      2.00000
    152      -5.6104      2.00000
    153      -5.5540      2.00000
    154      -5.5127      2.00000
    155      -5.4944      2.00000
    156      -5.4552      2.00000
    157      -5.4474      2.00000
    158      -5.4372      2.00000
    159      -5.3908      2.00000
    160      -5.3875      2.00000
    161      -5.3648      2.00000
    162      -5.3519      2.00000
    163      -5.3354      2.00000
    164      -5.2980      2.00000
    165      -5.2392      2.00000
    166      -5.2311      2.00000
    167      -5.2061      2.00000
    168      -5.1506      2.00000
    169      -5.0903      2.00000
    170      -5.0644      2.00000
    171      -5.0382      2.00000
    172      -5.0274      2.00000
    173      -5.0092      2.00000
    174      -4.9941      2.00000
    175      -4.9543      2.00000
    176      -4.9331      2.00000
    177      -4.9066      2.00000
    178      -4.8948      2.00000
    179      -4.8590      2.00000
    180      -4.8435      2.00000
    181      -4.8259      2.00000
    182      -4.8088      2.00000
    183      -4.7883      2.00000
    184      -4.7826      2.00000
    185      -4.7302      2.00000
    186      -4.7161      2.00000
    187      -4.6996      2.00000
    188      -4.6934      2.00000
    189      -4.6779      2.00000
    190      -4.6553      2.00000
    191      -4.6175      2.00000
    192      -4.6007      2.00000
    193      -4.5747      2.00000
    194      -4.5658      2.00000
    195      -4.5267      2.00000
    196      -4.5089      2.00000
    197      -4.4890      2.00000
    198      -4.4489      2.00000
    199      -4.4203      2.00000
    200      -4.4123      2.00000
    201      -4.3874      2.00000
    202      -4.3739      2.00000
    203      -4.3545      2.00000
    204      -4.3186      2.00000
    205      -4.3097      2.00000
    206      -4.2848      2.00000
    207      -4.2702      2.00000
    208      -4.2340      2.00000
    209      -4.2277      2.00000
    210      -4.2008      2.00000
    211      -4.1685      2.00000
    212      -4.1457      2.00000
    213      -4.1189      2.00000
    214      -4.0949      2.00000
    215      -4.0582      2.00000
    216      -4.0298      2.00000
    217      -4.0128      2.00000
    218      -3.9709      2.00000
    219      -3.9494      2.00000
    220      -3.9313      2.00000
    221      -3.9067      2.00000
    222      -3.8954      2.00000
    223      -3.8599      2.00000
    224      -3.8340      2.00000
    225      -3.8222      2.00000
    226      -3.8158      2.00000
    227      -3.7901      2.00000
    228      -3.7696      2.00000
    229      -3.7393      2.00000
    230      -3.7296      2.00000
    231      -3.7099      2.00000
    232      -3.6914      2.00000
    233      -3.6502      2.00000
    234      -3.6373      2.00000
    235      -3.6104      2.00000
    236      -3.5937      2.00000
    237      -3.5596      2.00000
    238      -3.5442      2.00000
    239      -3.5162      2.00000
    240      -3.4953      2.00000
    241      -3.4701      2.00000
    242      -3.4475      2.00000
    243      -3.4128      2.00000
    244      -3.4056      2.00000
    245      -3.3814      2.00000
    246      -3.3524      2.00000
    247      -3.3430      2.00000
    248      -3.3343      2.00000
    249      -3.3115      2.00000
    250      -3.2906      2.00000
    251      -3.2575      2.00000
    252      -3.2422      2.00000
    253      -3.2196      2.00000
    254      -3.2012      2.00000
    255      -3.1725      2.00000
    256      -3.1365      2.00000
    257      -3.1277      2.00000
    258      -3.1209      2.00000
    259      -3.0835      2.00000
    260      -3.0767      2.00000
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    262      -3.0408      2.00000
    263      -3.0237      2.00000
    264      -3.0046      2.00000
    265      -2.9780      2.00000
    266      -2.9640      2.00000
    267      -2.9321      2.00000
    268      -2.9062      2.00000
    269      -2.8637      2.00000
    270      -2.8359      2.00000
    271      -2.7997      2.00000
    272      -2.7317      2.00000
    273      -2.6963      2.00000
    274      -2.6691      2.00000
    275      -2.6457      2.00000
    276      -2.5620      2.00000
    277      -2.5013      2.00000
    278      -2.4442      2.00000
    279      -2.4259      2.00000
    280      -1.4661      1.99947
    281       2.5406     -0.00000
    282       3.1319     -0.00000
    283       3.6366     -0.00000
    284       4.0484      0.00000
    285       4.3741      0.00000
    286       4.4586      0.00000
    287       4.4911      0.00000
    288       4.5357      0.00000
    289       4.6399      0.00000
    290       4.8573      0.00000
    291       4.8822      0.00000
    292       5.1200      0.00000
    293       5.1610      0.00000
    294       5.1907      0.00000
    295       5.2365      0.00000
    296       5.2941      0.00000
    297       5.3721      0.00000
    298       5.3905      0.00000
    299       5.4628      0.00000
    300       5.5133      0.00000
    301       5.6238      0.00000
    302       5.6559      0.00000
    303       5.6671      0.00000
    304       5.7738      0.00000
    305       5.8634      0.00000
    306       5.8988      0.00000
    307       5.9964      0.00000
    308       6.0141      0.00000
    309       6.0869      0.00000
    310       6.0929      0.00000
    311       6.2087      0.00000
    312       6.2226      0.00000
    313       6.2350      0.00000
    314       6.2746      0.00000
    315       6.3322      0.00000
    316       6.3479      0.00000
    317       6.3705      0.00000
    318       6.4215      0.00000
    319       6.4406      0.00000
    320       6.4982      0.00000
    321       6.5436      0.00000
    322       6.5780      0.00000
    323       6.5975      0.00000
    324       6.6359      0.00000
    325       6.6412      0.00000
    326       6.6584      0.00000
    327       6.6970      0.00000
    328       6.7624      0.00000
    329       6.7720      0.00000
    330       6.7982      0.00000
    331       6.8181      0.00000
    332       6.8450      0.00000
    333       6.8744      0.00000
    334       6.8879      0.00000
    335       6.9112      0.00000
    336       6.9377      0.00000
    337       6.9966      0.00000
    338       7.0257      0.00000
    339       7.0622      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4250      2.00000
      2     -21.9309      2.00000
      3     -21.7946      2.00000
      4     -21.6931      2.00000
      5     -21.6770      2.00000
      6     -21.5887      2.00000
      7     -21.5478      2.00000
      8     -21.4956      2.00000
      9     -21.4234      2.00000
     10     -21.3707      2.00000
     11     -21.3295      2.00000
     12     -21.3051      2.00000
     13     -21.2905      2.00000
     14     -21.2840      2.00000
     15     -21.2616      2.00000
     16     -21.2283      2.00000
     17     -21.1876      2.00000
     18     -21.1560      2.00000
     19     -20.9565      2.00000
     20     -20.9489      2.00000
     21     -20.8388      2.00000
     22     -20.8273      2.00000
     23     -20.7910      2.00000
     24     -20.7838      2.00000
     25     -20.6870      2.00000
     26     -20.6729      2.00000
     27     -20.6390      2.00000
     28     -20.5996      2.00000
     29     -20.5743      2.00000
     30     -20.5104      2.00000
     31     -20.4418      2.00000
     32     -20.4148      2.00000
     33     -20.3758      2.00000
     34     -20.3470      2.00000
     35     -20.3018      2.00000
     36     -20.2624      2.00000
     37     -20.2398      2.00000
     38     -20.2270      2.00000
     39     -20.2033      2.00000
     40     -20.1889      2.00000
     41     -20.1456      2.00000
     42     -20.1145      2.00000
     43     -20.0686      2.00000
     44     -20.0461      2.00000
     45     -20.0203      2.00000
     46     -20.0128      2.00000
     47     -20.0021      2.00000
     48     -19.9785      2.00000
     49     -19.9682      2.00000
     50     -19.9501      2.00000
     51     -19.9118      2.00000
     52     -19.8820      2.00000
     53     -19.8737      2.00000
     54     -19.8597      2.00000
     55     -19.8443      2.00000
     56     -19.8170      2.00000
     57     -19.8090      2.00000
     58     -19.7705      2.00000
     59     -19.7592      2.00000
     60     -19.7456      2.00000
     61     -19.7332      2.00000
     62     -19.7238      2.00000
     63     -19.7198      2.00000
     64     -19.6731      2.00000
     65     -19.6689      2.00000
     66     -19.6497      2.00000
     67     -19.5691      2.00000
     68     -19.5481      2.00000
     69     -19.4950      2.00000
     70     -19.4350      2.00000
     71     -11.5035      2.00000
     72     -11.3750      2.00000
     73     -11.2004      2.00000
     74     -11.0577      2.00000
     75     -10.9750      2.00000
     76     -10.8749      2.00000
     77     -10.6961      2.00000
     78     -10.6415      2.00000
     79     -10.5940      2.00000
     80     -10.5758      2.00000
     81     -10.5494      2.00000
     82     -10.5083      2.00000
     83     -10.4293      2.00000
     84     -10.3441      2.00000
     85     -10.0149      2.00000
     86      -9.9406      2.00000
     87      -9.8717      2.00000
     88      -9.7529      2.00000
     89      -9.5776      2.00000
     90      -9.3132      2.00000
     91      -9.2685      2.00000
     92      -9.2173      2.00000
     93      -9.1869      2.00000
     94      -9.1620      2.00000
     95      -9.1168      2.00000
     96      -9.0986      2.00000
     97      -9.0653      2.00000
     98      -8.9429      2.00000
     99      -8.7774      2.00000
    100      -8.7390      2.00000
    101      -8.7139      2.00000
    102      -8.6679      2.00000
    103      -8.5964      2.00000
    104      -8.5397      2.00000
    105      -8.4689      2.00000
    106      -8.3481      2.00000
    107      -8.2491      2.00000
    108      -8.2312      2.00000
    109      -8.1395      2.00000
    110      -8.0896      2.00000
    111      -8.0365      2.00000
    112      -8.0319      2.00000
    113      -8.0249      2.00000
    114      -8.0065      2.00000
    115      -7.9755      2.00000
    116      -7.9537      2.00000
    117      -7.9075      2.00000
    118      -7.9063      2.00000
    119      -7.8698      2.00000
    120      -7.8643      2.00000
    121      -7.8252      2.00000
    122      -7.7964      2.00000
    123      -7.7671      2.00000
    124      -7.7384      2.00000
    125      -7.7208      2.00000
    126      -7.7049      2.00000
    127      -7.6919      2.00000
    128      -7.6545      2.00000
    129      -7.6301      2.00000
    130      -7.5585      2.00000
    131      -7.5516      2.00000
    132      -7.5243      2.00000
    133      -7.4972      2.00000
    134      -7.4535      2.00000
    135      -7.4292      2.00000
    136      -7.4073      2.00000
    137      -7.3326      2.00000
    138      -7.2762      2.00000
    139      -7.1439      2.00000
    140      -7.0826      2.00000
    141      -6.9290      2.00000
    142      -6.7018      2.00000
    143      -6.1788      2.00000
    144      -6.0245      2.00000
    145      -5.9264      2.00000
    146      -5.8295      2.00000
    147      -5.7591      2.00000
    148      -5.7272      2.00000
    149      -5.7032      2.00000
    150      -5.6644      2.00000
    151      -5.6422      2.00000
    152      -5.6067      2.00000
    153      -5.5551      2.00000
    154      -5.5300      2.00000
    155      -5.5023      2.00000
    156      -5.4480      2.00000
    157      -5.3966      2.00000
    158      -5.3776      2.00000
    159      -5.3509      2.00000
    160      -5.3455      2.00000
    161      -5.3263      2.00000
    162      -5.3071      2.00000
    163      -5.2848      2.00000
    164      -5.2425      2.00000
    165      -5.2359      2.00000
    166      -5.1952      2.00000
    167      -5.1855      2.00000
    168      -5.1594      2.00000
    169      -5.1290      2.00000
    170      -5.1193      2.00000
    171      -5.0960      2.00000
    172      -5.0688      2.00000
    173      -5.0445      2.00000
    174      -5.0270      2.00000
    175      -5.0030      2.00000
    176      -4.9846      2.00000
    177      -4.9620      2.00000
    178      -4.9455      2.00000
    179      -4.9064      2.00000
    180      -4.8630      2.00000
    181      -4.8323      2.00000
    182      -4.8144      2.00000
    183      -4.7888      2.00000
    184      -4.7540      2.00000
    185      -4.7435      2.00000
    186      -4.7269      2.00000
    187      -4.6838      2.00000
    188      -4.6754      2.00000
    189      -4.6424      2.00000
    190      -4.6163      2.00000
    191      -4.5942      2.00000
    192      -4.5737      2.00000
    193      -4.5261      2.00000
    194      -4.5209      2.00000
    195      -4.5048      2.00000
    196      -4.4815      2.00000
    197      -4.4594      2.00000
    198      -4.4549      2.00000
    199      -4.4357      2.00000
    200      -4.4079      2.00000
    201      -4.3770      2.00000
    202      -4.3510      2.00000
    203      -4.3346      2.00000
    204      -4.3194      2.00000
    205      -4.2882      2.00000
    206      -4.2778      2.00000
    207      -4.2508      2.00000
    208      -4.2263      2.00000
    209      -4.2176      2.00000
    210      -4.2021      2.00000
    211      -4.1479      2.00000
    212      -4.1380      2.00000
    213      -4.1205      2.00000
    214      -4.0968      2.00000
    215      -4.0656      2.00000
    216      -4.0569      2.00000
    217      -4.0515      2.00000
    218      -4.0351      2.00000
    219      -3.9570      2.00000
    220      -3.9293      2.00000
    221      -3.9093      2.00000
    222      -3.8697      2.00000
    223      -3.8566      2.00000
    224      -3.8498      2.00000
    225      -3.8286      2.00000
    226      -3.8188      2.00000
    227      -3.8060      2.00000
    228      -3.7924      2.00000
    229      -3.7743      2.00000
    230      -3.7313      2.00000
    231      -3.7208      2.00000
    232      -3.6995      2.00000
    233      -3.6727      2.00000
    234      -3.6548      2.00000
    235      -3.6448      2.00000
    236      -3.6088      2.00000
    237      -3.5911      2.00000
    238      -3.5646      2.00000
    239      -3.5390      2.00000
    240      -3.4955      2.00000
    241      -3.4811      2.00000
    242      -3.4177      2.00000
    243      -3.3982      2.00000
    244      -3.3831      2.00000
    245      -3.3619      2.00000
    246      -3.3539      2.00000
    247      -3.3315      2.00000
    248      -3.3158      2.00000
    249      -3.2978      2.00000
    250      -3.2818      2.00000
    251      -3.2742      2.00000
    252      -3.2388      2.00000
    253      -3.1876      2.00000
    254      -3.1848      2.00000
    255      -3.1580      2.00000
    256      -3.1319      2.00000
    257      -3.1126      2.00000
    258      -3.1056      2.00000
    259      -3.0762      2.00000
    260      -3.0692      2.00000
    261      -3.0566      2.00000
    262      -3.0404      2.00000
    263      -3.0152      2.00000
    264      -2.9899      2.00000
    265      -2.9833      2.00000
    266      -2.9740      2.00000
    267      -2.9254      2.00000
    268      -2.8997      2.00000
    269      -2.8755      2.00000
    270      -2.8663      2.00000
    271      -2.7945      2.00000
    272      -2.7645      2.00000
    273      -2.6999      2.00000
    274      -2.6420      2.00000
    275      -2.6325      2.00000
    276      -2.5837      2.00000
    277      -2.5154      2.00000
    278      -2.4673      2.00000
    279      -2.4496      2.00000
    280      -1.4663      1.99990
    281       2.8127     -0.00000
    282       3.5753     -0.00000
    283       3.6593     -0.00000
    284       3.7419     -0.00000
    285       4.0008     -0.00000
    286       4.1885      0.00000
    287       4.3758      0.00000
    288       4.7332      0.00000
    289       4.7535      0.00000
    290       4.7612      0.00000
    291       4.8190      0.00000
    292       4.9001      0.00000
    293       4.9440      0.00000
    294       5.1358      0.00000
    295       5.1809      0.00000
    296       5.2684      0.00000
    297       5.4015      0.00000
    298       5.4630      0.00000
    299       5.5499      0.00000
    300       5.6363      0.00000
    301       5.6763      0.00000
    302       5.7492      0.00000
    303       5.7771      0.00000
    304       5.8148      0.00000
    305       5.8544      0.00000
    306       5.9469      0.00000
    307       5.9974      0.00000
    308       6.0462      0.00000
    309       6.0833      0.00000
    310       6.1359      0.00000
    311       6.1445      0.00000
    312       6.1762      0.00000
    313       6.2681      0.00000
    314       6.3054      0.00000
    315       6.3333      0.00000
    316       6.3684      0.00000
    317       6.4115      0.00000
    318       6.4435      0.00000
    319       6.5065      0.00000
    320       6.5326      0.00000
    321       6.5513      0.00000
    322       6.5925      0.00000
    323       6.6354      0.00000
    324       6.6561      0.00000
    325       6.6903      0.00000
    326       6.7110      0.00000
    327       6.7424      0.00000
    328       6.7708      0.00000
    329       6.7867      0.00000
    330       6.8091      0.00000
    331       6.8324      0.00000
    332       6.8533      0.00000
    333       6.8691      0.00000
    334       6.9069      0.00000
    335       6.9326      0.00000
    336       6.9515      0.00000
    337       6.9547      0.00000
    338       6.9833      0.00000
    339       7.0414      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.4297      2.00000
      2     -21.8762      2.00000
      3     -21.8090      2.00000
      4     -21.7379      2.00000
      5     -21.7032      2.00000
      6     -21.5662      2.00000
      7     -21.5414      2.00000
      8     -21.4775      2.00000
      9     -21.4338      2.00000
     10     -21.3573      2.00000
     11     -21.3496      2.00000
     12     -21.3241      2.00000
     13     -21.2861      2.00000
     14     -21.2723      2.00000
     15     -21.2529      2.00000
     16     -21.2296      2.00000
     17     -21.2096      2.00000
     18     -21.0801      2.00000
     19     -20.9761      2.00000
     20     -20.9640      2.00000
     21     -20.8821      2.00000
     22     -20.8531      2.00000
     23     -20.7879      2.00000
     24     -20.7476      2.00000
     25     -20.7056      2.00000
     26     -20.6798      2.00000
     27     -20.6239      2.00000
     28     -20.5710      2.00000
     29     -20.5688      2.00000
     30     -20.5342      2.00000
     31     -20.4643      2.00000
     32     -20.4010      2.00000
     33     -20.3968      2.00000
     34     -20.3461      2.00000
     35     -20.3103      2.00000
     36     -20.2349      2.00000
     37     -20.2345      2.00000
     38     -20.2237      2.00000
     39     -20.2145      2.00000
     40     -20.2030      2.00000
     41     -20.1513      2.00000
     42     -20.1112      2.00000
     43     -20.0736      2.00000
     44     -20.0442      2.00000
     45     -20.0264      2.00000
     46     -20.0030      2.00000
     47     -19.9931      2.00000
     48     -19.9580      2.00000
     49     -19.9334      2.00000
     50     -19.8957      2.00000
     51     -19.8861      2.00000
     52     -19.8841      2.00000
     53     -19.8728      2.00000
     54     -19.8626      2.00000
     55     -19.8455      2.00000
     56     -19.8335      2.00000
     57     -19.8210      2.00000
     58     -19.7860      2.00000
     59     -19.7710      2.00000
     60     -19.7634      2.00000
     61     -19.7468      2.00000
     62     -19.7334      2.00000
     63     -19.6855      2.00000
     64     -19.6648      2.00000
     65     -19.6488      2.00000
     66     -19.6311      2.00000
     67     -19.6189      2.00000
     68     -19.5944      2.00000
     69     -19.4855      2.00000
     70     -19.4328      2.00000
     71     -11.5326      2.00000
     72     -11.4305      2.00000
     73     -11.2053      2.00000
     74     -11.0457      2.00000
     75     -10.8701      2.00000
     76     -10.8371      2.00000
     77     -10.7365      2.00000
     78     -10.6584      2.00000
     79     -10.5893      2.00000
     80     -10.5180      2.00000
     81     -10.5110      2.00000
     82     -10.4866      2.00000
     83     -10.4480      2.00000
     84     -10.4462      2.00000
     85      -9.9518      2.00000
     86      -9.9459      2.00000
     87      -9.9196      2.00000
     88      -9.8237      2.00000
     89      -9.4255      2.00000
     90      -9.3223      2.00000
     91      -9.2863      2.00000
     92      -9.2584      2.00000
     93      -9.2054      2.00000
     94      -9.1592      2.00000
     95      -9.1243      2.00000
     96      -9.1031      2.00000
     97      -9.0783      2.00000
     98      -8.8829      2.00000
     99      -8.8470      2.00000
    100      -8.6759      2.00000
    101      -8.5959      2.00000
    102      -8.5521      2.00000
    103      -8.4566      2.00000
    104      -8.4429      2.00000
    105      -8.4254      2.00000
    106      -8.3968      2.00000
    107      -8.3674      2.00000
    108      -8.3493      2.00000
    109      -8.3057      2.00000
    110      -8.2157      2.00000
    111      -8.1555      2.00000
    112      -8.1162      2.00000
    113      -8.0551      2.00000
    114      -8.0158      2.00000
    115      -7.9738      2.00000
    116      -7.9381      2.00000
    117      -7.9177      2.00000
    118      -7.8720      2.00000
    119      -7.8489      2.00000
    120      -7.8227      2.00000
    121      -7.8083      2.00000
    122      -7.7947      2.00000
    123      -7.7645      2.00000
    124      -7.7362      2.00000
    125      -7.7209      2.00000
    126      -7.7037      2.00000
    127      -7.6764      2.00000
    128      -7.6299      2.00000
    129      -7.6013      2.00000
    130      -7.5957      2.00000
    131      -7.5741      2.00000
    132      -7.5169      2.00000
    133      -7.4972      2.00000
    134      -7.4913      2.00000
    135      -7.3834      2.00000
    136      -7.3602      2.00000
    137      -7.3521      2.00000
    138      -7.2819      2.00000
    139      -7.2021      2.00000
    140      -7.0782      2.00000
    141      -6.9532      2.00000
    142      -6.6513      2.00000
    143      -6.2088      2.00000
    144      -6.0149      2.00000
    145      -5.9650      2.00000
    146      -5.8468      2.00000
    147      -5.7474      2.00000
    148      -5.6610      2.00000
    149      -5.6376      2.00000
    150      -5.5936      2.00000
    151      -5.5870      2.00000
    152      -5.5616      2.00000
    153      -5.5498      2.00000
    154      -5.5314      2.00000
    155      -5.4983      2.00000
    156      -5.4660      2.00000
    157      -5.4517      2.00000
    158      -5.4016      2.00000
    159      -5.3944      2.00000
    160      -5.3765      2.00000
    161      -5.3400      2.00000
    162      -5.3175      2.00000
    163      -5.2913      2.00000
    164      -5.2319      2.00000
    165      -5.1940      2.00000
    166      -5.1696      2.00000
    167      -5.1606      2.00000
    168      -5.1488      2.00000
    169      -5.1219      2.00000
    170      -5.0905      2.00000
    171      -5.0725      2.00000
    172      -5.0566      2.00000
    173      -5.0282      2.00000
    174      -5.0098      2.00000
    175      -4.9715      2.00000
    176      -4.9525      2.00000
    177      -4.9253      2.00000
    178      -4.9066      2.00000
    179      -4.8928      2.00000
    180      -4.8409      2.00000
    181      -4.8276      2.00000
    182      -4.8056      2.00000
    183      -4.7946      2.00000
    184      -4.7729      2.00000
    185      -4.7603      2.00000
    186      -4.7389      2.00000
    187      -4.7205      2.00000
    188      -4.6899      2.00000
    189      -4.6775      2.00000
    190      -4.6520      2.00000
    191      -4.6279      2.00000
    192      -4.6246      2.00000
    193      -4.5847      2.00000
    194      -4.5697      2.00000
    195      -4.5422      2.00000
    196      -4.5088      2.00000
    197      -4.4796      2.00000
    198      -4.4486      2.00000
    199      -4.4369      2.00000
    200      -4.4047      2.00000
    201      -4.3665      2.00000
    202      -4.3381      2.00000
    203      -4.3217      2.00000
    204      -4.3009      2.00000
    205      -4.2772      2.00000
    206      -4.2560      2.00000
    207      -4.2249      2.00000
    208      -4.1984      2.00000
    209      -4.1931      2.00000
    210      -4.1474      2.00000
    211      -4.1327      2.00000
    212      -4.1229      2.00000
    213      -4.1154      2.00000
    214      -4.0866      2.00000
    215      -4.0628      2.00000
    216      -4.0400      2.00000
    217      -4.0236      2.00000
    218      -3.9949      2.00000
    219      -3.9853      2.00000
    220      -3.9718      2.00000
    221      -3.9694      2.00000
    222      -3.9258      2.00000
    223      -3.9159      2.00000
    224      -3.8910      2.00000
    225      -3.8758      2.00000
    226      -3.8272      2.00000
    227      -3.7966      2.00000
    228      -3.7896      2.00000
    229      -3.7346      2.00000
    230      -3.7177      2.00000
    231      -3.6887      2.00000
    232      -3.6865      2.00000
    233      -3.6825      2.00000
    234      -3.6556      2.00000
    235      -3.5998      2.00000
    236      -3.5912      2.00000
    237      -3.5881      2.00000
    238      -3.5611      2.00000
    239      -3.4998      2.00000
    240      -3.4551      2.00000
    241      -3.4396      2.00000
    242      -3.4361      2.00000
    243      -3.4256      2.00000
    244      -3.4069      2.00000
    245      -3.3948      2.00000
    246      -3.3500      2.00000
    247      -3.3137      2.00000
    248      -3.3025      2.00000
    249      -3.2753      2.00000
    250      -3.2659      2.00000
    251      -3.2482      2.00000
    252      -3.2374      2.00000
    253      -3.2210      2.00000
    254      -3.2021      2.00000
    255      -3.1995      2.00000
    256      -3.1628      2.00000
    257      -3.1301      2.00000
    258      -3.1201      2.00000
    259      -3.1077      2.00000
    260      -3.0966      2.00000
    261      -3.0630      2.00000
    262      -3.0551      2.00000
    263      -3.0270      2.00000
    264      -2.9864      2.00000
    265      -2.9596      2.00000
    266      -2.9454      2.00000
    267      -2.9213      2.00000
    268      -2.8929      2.00000
    269      -2.8865      2.00000
    270      -2.8663      2.00000
    271      -2.8415      2.00000
    272      -2.7443      2.00000
    273      -2.6689      2.00000
    274      -2.6675      2.00000
    275      -2.6216      2.00000
    276      -2.6152      2.00000
    277      -2.4784      2.00000
    278      -2.4737      2.00000
    279      -2.4481      2.00000
    280      -1.4664      2.00017
    281       3.0093     -0.00000
    282       3.3079     -0.00000
    283       3.6258     -0.00000
    284       3.6606     -0.00000
    285       4.0846      0.00000
    286       4.0968      0.00000
    287       4.4739      0.00000
    288       4.6428      0.00000
    289       4.7605      0.00000
    290       4.7738      0.00000
    291       4.8107      0.00000
    292       4.8819      0.00000
    293       5.0807      0.00000
    294       5.2073      0.00000
    295       5.2723      0.00000
    296       5.3394      0.00000
    297       5.3951      0.00000
    298       5.5100      0.00000
    299       5.5393      0.00000
    300       5.5989      0.00000
    301       5.6609      0.00000
    302       5.6680      0.00000
    303       5.7103      0.00000
    304       5.7606      0.00000
    305       5.8985      0.00000
    306       5.9166      0.00000
    307       5.9223      0.00000
    308       5.9820      0.00000
    309       6.0292      0.00000
    310       6.1045      0.00000
    311       6.1931      0.00000
    312       6.2484      0.00000
    313       6.2718      0.00000
    314       6.2980      0.00000
    315       6.4012      0.00000
    316       6.4085      0.00000
    317       6.4383      0.00000
    318       6.4550      0.00000
    319       6.4709      0.00000
    320       6.5002      0.00000
    321       6.5287      0.00000
    322       6.5350      0.00000
    323       6.6182      0.00000
    324       6.6266      0.00000
    325       6.6608      0.00000
    326       6.6865      0.00000
    327       6.7444      0.00000
    328       6.7598      0.00000
    329       6.7782      0.00000
    330       6.8016      0.00000
    331       6.8142      0.00000
    332       6.8578      0.00000
    333       6.8770      0.00000
    334       6.9327      0.00000
    335       6.9450      0.00000
    336       6.9846      0.00000
    337       7.0150      0.00000
    338       7.0616      0.00000
    339       7.0785      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.4139      2.00000
      2     -21.9037      2.00000
      3     -21.7845      2.00000
      4     -21.7181      2.00000
      5     -21.6528      2.00000
      6     -21.6206      2.00000
      7     -21.5536      2.00000
      8     -21.4892      2.00000
      9     -21.4698      2.00000
     10     -21.4356      2.00000
     11     -21.3787      2.00000
     12     -21.3512      2.00000
     13     -21.2936      2.00000
     14     -21.2693      2.00000
     15     -21.2049      2.00000
     16     -21.1713      2.00000
     17     -21.1160      2.00000
     18     -21.0817      2.00000
     19     -21.0547      2.00000
     20     -20.9381      2.00000
     21     -20.9303      2.00000
     22     -20.8970      2.00000
     23     -20.8009      2.00000
     24     -20.7544      2.00000
     25     -20.7076      2.00000
     26     -20.6548      2.00000
     27     -20.6231      2.00000
     28     -20.5423      2.00000
     29     -20.5016      2.00000
     30     -20.4638      2.00000
     31     -20.4326      2.00000
     32     -20.3968      2.00000
     33     -20.3791      2.00000
     34     -20.3675      2.00000
     35     -20.3338      2.00000
     36     -20.2977      2.00000
     37     -20.2252      2.00000
     38     -20.1833      2.00000
     39     -20.1545      2.00000
     40     -20.1101      2.00000
     41     -20.1082      2.00000
     42     -20.0930      2.00000
     43     -20.0846      2.00000
     44     -20.0650      2.00000
     45     -20.0494      2.00000
     46     -20.0136      2.00000
     47     -20.0066      2.00000
     48     -19.9965      2.00000
     49     -19.9689      2.00000
     50     -19.9295      2.00000
     51     -19.9054      2.00000
     52     -19.8835      2.00000
     53     -19.8774      2.00000
     54     -19.8667      2.00000
     55     -19.8474      2.00000
     56     -19.8338      2.00000
     57     -19.8193      2.00000
     58     -19.7894      2.00000
     59     -19.7674      2.00000
     60     -19.7527      2.00000
     61     -19.7421      2.00000
     62     -19.7387      2.00000
     63     -19.7316      2.00000
     64     -19.7205      2.00000
     65     -19.6354      2.00000
     66     -19.6203      2.00000
     67     -19.6148      2.00000
     68     -19.5922      2.00000
     69     -19.4857      2.00000
     70     -19.4322      2.00000
     71     -11.3816      2.00000
     72     -11.2094      2.00000
     73     -11.1475      2.00000
     74     -11.0850      2.00000
     75     -11.0581      2.00000
     76     -10.8784      2.00000
     77     -10.8277      2.00000
     78     -10.8076      2.00000
     79     -10.7468      2.00000
     80     -10.6802      2.00000
     81     -10.4942      2.00000
     82     -10.4081      2.00000
     83     -10.3215      2.00000
     84     -10.2727      2.00000
     85      -9.9957      2.00000
     86      -9.9719      2.00000
     87      -9.8302      2.00000
     88      -9.7145      2.00000
     89      -9.5138      2.00000
     90      -9.4594      2.00000
     91      -9.4200      2.00000
     92      -9.2607      2.00000
     93      -9.1933      2.00000
     94      -9.1146      2.00000
     95      -9.0907      2.00000
     96      -8.9677      2.00000
     97      -8.9000      2.00000
     98      -8.8017      2.00000
     99      -8.7850      2.00000
    100      -8.7592      2.00000
    101      -8.7028      2.00000
    102      -8.6526      2.00000
    103      -8.6074      2.00000
    104      -8.4544      2.00000
    105      -8.4463      2.00000
    106      -8.4282      2.00000
    107      -8.3559      2.00000
    108      -8.3238      2.00000
    109      -8.3136      2.00000
    110      -8.2086      2.00000
    111      -8.0934      2.00000
    112      -8.0547      2.00000
    113      -7.9824      2.00000
    114      -7.9709      2.00000
    115      -7.9589      2.00000
    116      -7.9326      2.00000
    117      -7.9066      2.00000
    118      -7.8953      2.00000
    119      -7.8670      2.00000
    120      -7.8438      2.00000
    121      -7.8107      2.00000
    122      -7.7956      2.00000
    123      -7.7751      2.00000
    124      -7.7591      2.00000
    125      -7.7163      2.00000
    126      -7.6844      2.00000
    127      -7.6773      2.00000
    128      -7.6436      2.00000
    129      -7.6307      2.00000
    130      -7.6004      2.00000
    131      -7.5724      2.00000
    132      -7.5069      2.00000
    133      -7.5051      2.00000
    134      -7.4767      2.00000
    135      -7.4388      2.00000
    136      -7.3915      2.00000
    137      -7.3793      2.00000
    138      -7.2768      2.00000
    139      -7.1216      2.00000
    140      -7.1028      2.00000
    141      -6.9464      2.00000
    142      -6.7016      2.00000
    143      -6.1294      2.00000
    144      -6.0202      2.00000
    145      -5.9303      2.00000
    146      -5.8257      2.00000
    147      -5.7377      2.00000
    148      -5.7292      2.00000
    149      -5.6567      2.00000
    150      -5.6160      2.00000
    151      -5.5962      2.00000
    152      -5.5527      2.00000
    153      -5.5452      2.00000
    154      -5.4964      2.00000
    155      -5.4899      2.00000
    156      -5.4755      2.00000
    157      -5.4253      2.00000
    158      -5.3985      2.00000
    159      -5.3588      2.00000
    160      -5.3285      2.00000
    161      -5.3071      2.00000
    162      -5.3027      2.00000
    163      -5.2605      2.00000
    164      -5.2520      2.00000
    165      -5.2218      2.00000
    166      -5.2157      2.00000
    167      -5.1916      2.00000
    168      -5.1713      2.00000
    169      -5.1474      2.00000
    170      -5.1270      2.00000
    171      -5.1059      2.00000
    172      -5.0688      2.00000
    173      -5.0373      2.00000
    174      -4.9992      2.00000
    175      -4.9837      2.00000
    176      -4.9294      2.00000
    177      -4.9040      2.00000
    178      -4.8963      2.00000
    179      -4.8695      2.00000
    180      -4.8471      2.00000
    181      -4.8318      2.00000
    182      -4.8050      2.00000
    183      -4.8001      2.00000
    184      -4.7851      2.00000
    185      -4.7635      2.00000
    186      -4.7522      2.00000
    187      -4.7323      2.00000
    188      -4.7130      2.00000
    189      -4.6707      2.00000
    190      -4.6495      2.00000
    191      -4.6393      2.00000
    192      -4.6117      2.00000
    193      -4.5641      2.00000
    194      -4.5455      2.00000
    195      -4.5135      2.00000
    196      -4.4669      2.00000
    197      -4.4371      2.00000
    198      -4.4258      2.00000
    199      -4.4079      2.00000
    200      -4.3853      2.00000
    201      -4.3585      2.00000
    202      -4.3258      2.00000
    203      -4.3214      2.00000
    204      -4.2901      2.00000
    205      -4.2575      2.00000
    206      -4.2439      2.00000
    207      -4.2179      2.00000
    208      -4.1992      2.00000
    209      -4.1863      2.00000
    210      -4.1782      2.00000
    211      -4.1705      2.00000
    212      -4.1428      2.00000
    213      -4.1296      2.00000
    214      -4.1247      2.00000
    215      -4.0914      2.00000
    216      -4.0427      2.00000
    217      -4.0159      2.00000
    218      -3.9868      2.00000
    219      -3.9637      2.00000
    220      -3.9487      2.00000
    221      -3.9392      2.00000
    222      -3.9084      2.00000
    223      -3.8868      2.00000
    224      -3.8840      2.00000
    225      -3.8636      2.00000
    226      -3.8517      2.00000
    227      -3.8100      2.00000
    228      -3.8012      2.00000
    229      -3.7728      2.00000
    230      -3.7662      2.00000
    231      -3.7156      2.00000
    232      -3.6988      2.00000
    233      -3.6931      2.00000
    234      -3.6652      2.00000
    235      -3.6631      2.00000
    236      -3.6062      2.00000
    237      -3.5908      2.00000
    238      -3.5535      2.00000
    239      -3.5420      2.00000
    240      -3.5083      2.00000
    241      -3.4950      2.00000
    242      -3.4540      2.00000
    243      -3.4038      2.00000
    244      -3.3922      2.00000
    245      -3.3772      2.00000
    246      -3.3354      2.00000
    247      -3.3112      2.00000
    248      -3.3035      2.00000
    249      -3.2484      2.00000
    250      -3.2359      2.00000
    251      -3.2269      2.00000
    252      -3.2114      2.00000
    253      -3.2032      2.00000
    254      -3.1779      2.00000
    255      -3.1694      2.00000
    256      -3.1398      2.00000
    257      -3.1233      2.00000
    258      -3.1141      2.00000
    259      -3.1004      2.00000
    260      -3.0709      2.00000
    261      -3.0614      2.00000
    262      -3.0333      2.00000
    263      -3.0312      2.00000
    264      -2.9885      2.00000
    265      -2.9541      2.00000
    266      -2.9378      2.00000
    267      -2.9254      2.00000
    268      -2.9106      2.00000
    269      -2.8793      2.00000
    270      -2.8705      2.00000
    271      -2.8667      2.00000
    272      -2.7760      2.00000
    273      -2.7135      2.00000
    274      -2.6828      2.00000
    275      -2.5723      2.00000
    276      -2.5596      2.00000
    277      -2.5353      2.00000
    278      -2.5036      2.00000
    279      -2.4756      2.00000
    280      -1.4665      2.00046
    281       3.2122     -0.00000
    282       3.5417     -0.00000
    283       4.0306      0.00000
    284       4.0434      0.00000
    285       4.0898      0.00000
    286       4.1049      0.00000
    287       4.1758      0.00000
    288       4.2029      0.00000
    289       4.4134      0.00000
    290       4.5204      0.00000
    291       4.6772      0.00000
    292       4.6860      0.00000
    293       4.8637      0.00000
    294       5.0111      0.00000
    295       5.1348      0.00000
    296       5.1994      0.00000
    297       5.3310      0.00000
    298       5.3965      0.00000
    299       5.5230      0.00000
    300       5.5976      0.00000
    301       5.6568      0.00000
    302       5.6859      0.00000
    303       5.7286      0.00000
    304       5.8589      0.00000
    305       5.9781      0.00000
    306       6.0281      0.00000
    307       6.1082      0.00000
    308       6.1380      0.00000
    309       6.1598      0.00000
    310       6.2346      0.00000
    311       6.2804      0.00000
    312       6.3112      0.00000
    313       6.3644      0.00000
    314       6.3831      0.00000
    315       6.4119      0.00000
    316       6.4654      0.00000
    317       6.4811      0.00000
    318       6.5098      0.00000
    319       6.5484      0.00000
    320       6.5820      0.00000
    321       6.5891      0.00000
    322       6.6604      0.00000
    323       6.6722      0.00000
    324       6.7145      0.00000
    325       6.7318      0.00000
    326       6.7640      0.00000
    327       6.7837      0.00000
    328       6.7915      0.00000
    329       6.8295      0.00000
    330       6.8664      0.00000
    331       6.8819      0.00000
    332       6.9143      0.00000
    333       6.9165      0.00000
    334       6.9415      0.00000
    335       6.9683      0.00000
    336       6.9794      0.00000
    337       7.0037      0.00000
    338       7.0445      0.00000
    339       7.0710      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  37.413  -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  14.908  -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   0.017   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
  0.017  -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   57904.47535 57672.10364-69342.28642    -3.87765   394.55447  -202.35781
  Hartree 67824.70195 67377.54460-57036.80474    34.99489   444.71429  -140.68297
  E(xc)   -2610.88311 -2609.56196 -2611.13201     0.80668    -0.26285    -0.51384
  Local  ************************118468.93386   -10.94574  -866.45615   310.41424
  n-local  -799.90948  -794.63618  -781.58749   -10.55900    -4.22775     1.78552
  augment   334.98303   331.80706   330.15180    -0.11303     2.13712     1.84876
  Kinetic 10527.38799 10475.67933 10448.63911    -2.87849    31.46656    26.37234
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -17.0833111    -24.7352678    -40.4886894      7.4276559      1.9256853     -3.1337697
  in kB      -12.3041119    -17.8153698    -29.1616399      5.3497070      1.3869587     -2.2570714
  external PRESSURE =     -19.7603739 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 0.739E+02   -.451E+01 -.104E+02 -.738E+02   -.471E+00 -.782E+00 -.191E-01   -.416E-04 -.831E-04 -.157E-03
   0.234E+01 0.784E+01 0.232E+03   -.249E+01 -.763E+01 -.232E+03   0.815E-01 -.259E+00 -.309E+00   -.161E-04 -.757E-04 0.227E-03
   0.440E+02 0.574E+02 -.456E+03   -.439E+02 -.586E+02 0.456E+03   -.148E+00 0.113E+01 0.160E+00   -.162E-06 -.131E-03 0.297E-03
   0.241E+01 -.909E+01 0.508E+03   -.274E+01 0.118E+02 -.510E+03   0.321E+00 -.271E+01 0.146E+01   0.940E-04 -.933E-05 0.171E-03
   0.180E+02 -.116E+01 -.764E+02   -.151E+02 0.240E+01 0.771E+02   -.289E+01 -.724E+00 -.120E+01   -.147E-03 -.855E-04 -.358E-03
   0.817E+01 0.295E+00 0.376E+03   -.798E+01 -.111E+00 -.376E+03   -.195E+00 -.162E+00 0.289E+00   -.599E-04 -.407E-04 0.418E-03
   -.630E+01 0.402E+01 -.214E+03   -.239E+00 -.134E+01 0.215E+03   0.646E+01 -.268E+01 -.738E+00   0.643E-04 -.148E-03 -.133E-03
   -.314E+00 0.109E-01 0.748E+02   0.194E+00 -.168E+00 -.746E+02   0.152E-01 -.329E-01 0.769E-02   -.197E-04 0.331E-04 -.139E-03
   -.287E+00 0.558E+01 0.228E+03   0.156E+00 -.523E+01 -.228E+03   0.102E+00 -.350E+00 -.269E+00   0.561E-05 0.128E-06 0.281E-03
   0.261E+02 -.660E+02 -.453E+03   -.283E+02 0.651E+02 0.452E+03   0.222E+01 0.885E+00 0.101E+01   0.498E-04 0.229E-03 0.759E-03
   0.319E+01 -.145E+02 0.510E+03   -.342E+01 0.172E+02 -.511E+03   0.230E+00 -.262E+01 0.161E+01   0.810E-04 0.235E-03 0.750E-04
   0.948E+01 -.297E+00 -.104E+03   -.903E+01 -.566E+00 0.103E+03   -.283E-02 0.518E+00 0.106E+01   -.215E-03 0.663E-04 -.167E-03
   0.663E+01 -.220E+01 0.374E+03   -.658E+01 0.218E+01 -.374E+03   -.732E-01 -.193E-01 0.369E+00   -.678E-04 0.142E-03 0.385E-03
   0.575E+01 0.225E+02 -.271E+03   -.495E+01 -.210E+02 0.272E+03   -.828E+00 -.149E+01 -.130E+01   -.368E-05 0.709E-04 -.428E-04
   -.421E+01 -.149E+01 0.818E+02   0.428E+01 0.105E+01 -.823E+02   -.454E-01 0.407E+00 0.260E+00   0.888E-04 -.743E-04 -.688E-04
   -.652E+01 0.636E+01 0.227E+03   0.651E+01 -.608E+01 -.228E+03   0.799E-01 -.311E+00 0.248E+00   -.309E-05 -.466E-04 0.268E-03
   -.469E+02 0.879E+02 -.496E+03   0.439E+02 -.841E+02 0.494E+03   0.304E+01 -.380E+01 0.259E+01   0.898E-05 -.617E-04 0.288E-03
   -.595E+01 -.428E+01 0.512E+03   0.555E+01 0.709E+01 -.513E+03   0.430E+00 -.282E+01 0.157E+01   0.133E-04 -.863E-04 0.288E-03
   0.975E+00 -.161E+02 -.639E+02   -.168E+01 0.173E+02 0.634E+02   0.471E+00 -.384E+00 0.324E+00   0.122E-03 -.161E-03 -.361E-03
   -.127E+01 0.736E+00 0.381E+03   0.131E+01 -.701E+00 -.381E+03   -.182E-01 0.274E-01 -.337E+00   -.306E-04 -.423E-04 0.467E-03
   -.122E+02 -.242E+02 -.228E+03   0.148E+02 0.236E+02 0.226E+03   -.263E+01 0.544E+00 0.172E+01   0.229E-04 -.670E-04 -.796E-04
   -.274E+01 -.869E+01 0.754E+02   0.256E+01 0.768E+01 -.750E+02   0.123E+00 0.920E+00 -.206E+00   0.875E-04 0.110E-03 -.176E-03
   -.405E-01 0.449E+01 0.233E+03   0.423E+00 -.427E+01 -.233E+03   -.319E+00 -.197E+00 0.241E+00   -.401E-04 0.410E-04 0.281E-03
   -.424E+02 -.788E+02 -.477E+03   0.377E+02 0.799E+02 0.480E+03   0.469E+01 -.114E+01 -.312E+01   0.555E-04 0.696E-04 0.672E-03
   -.668E+01 -.683E+01 0.512E+03   0.615E+01 0.961E+01 -.514E+03   0.567E+00 -.279E+01 0.159E+01   0.105E-04 0.185E-03 0.214E-03
   -.413E+01 0.371E+01 -.103E+03   0.304E+01 -.524E+01 0.101E+03   0.147E+01 0.847E+00 0.249E+01   0.145E-03 0.750E-04 -.262E-03
   -.266E+01 -.645E+01 0.385E+03   0.245E+01 0.609E+01 -.386E+03   0.216E+00 0.368E+00 -.741E-01   -.409E-04 0.143E-03 0.476E-03
   -.223E+02 0.955E+01 -.281E+03   0.200E+02 -.110E+02 0.280E+03   0.226E+01 0.146E+01 0.903E+00   0.135E-05 0.748E-04 -.114E-03
   -.274E+02 0.240E+02 -.555E+03   0.309E+02 -.234E+02 0.553E+03   -.360E+01 -.665E+00 0.217E+01   -.675E-04 0.897E-04 0.776E-03
   -.356E+01 0.705E+02 -.573E+03   0.132E+01 -.692E+02 0.571E+03   0.223E+01 -.123E+01 0.279E+01   0.105E-03 -.901E-04 0.569E-03
   0.220E+02 -.144E+02 -.564E+03   -.187E+02 0.156E+02 0.562E+03   -.320E+01 -.124E+01 0.173E+01   -.500E-04 0.174E-03 0.969E-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   0.810E-04 -.315E-03 -.813E-04
   0.517E+02 -.240E+02 -.116E+03   -.622E+02 0.361E+02 0.129E+03   0.104E+02 -.122E+02 -.126E+02   -.313E-03 -.171E-03 -.345E-03
   0.108E+03 0.541E+01 0.458E+03   -.132E+03 -.712E+01 -.458E+03   0.240E+02 0.172E+01 -.259E+00   0.208E-04 -.123E-03 0.569E-03
   0.893E+02 0.998E+02 -.339E+03   -.988E+02 -.110E+03 0.320E+03   0.944E+01 0.993E+01 0.194E+02   -.133E-03 -.469E-03 0.221E-03
   -.378E+02 0.795E+02 0.864E+03   0.312E+02 -.109E+03 -.849E+03   0.656E+01 0.291E+02 -.145E+02   0.123E-03 -.122E-03 -.374E-03
   -.613E+02 -.289E+02 0.711E+02   0.798E+02 0.385E+02 -.801E+02   -.185E+02 -.980E+01 0.886E+01   -.195E-03 -.202E-03 -.450E-03
   -.857E+02 0.650E+01 0.448E+03   0.107E+03 -.907E+01 -.448E+03   -.211E+02 0.249E+01 -.824E-01   -.106E-04 -.106E-03 0.610E-03
   0.376E+02 -.261E+02 -.620E+03   -.319E+02 0.127E+02 0.636E+03   -.563E+01 0.134E+02 -.155E+02   -.237E-04 0.252E-03 0.685E-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   -.700E-04 -.265E-05 0.604E-03
   0.635E+02 -.108E+02 -.901E+02   -.774E+02 0.819E+01 0.746E+02   0.135E+02 0.197E+01 0.167E+02   0.274E-03 -.104E-03 -.740E-03
   0.168E+02 -.936E+02 0.641E+03   -.185E+02 0.115E+03 -.637E+03   0.175E+01 -.212E+02 -.444E+01   -.868E-04 -.107E-03 0.521E-03
   0.480E+02 -.927E+02 -.326E+03   -.528E+02 0.110E+03 0.343E+03   0.483E+01 -.174E+02 -.163E+02   -.284E-03 -.153E-03 -.420E-03
   -.212E+02 0.979E+02 0.160E+03   0.280E+02 -.120E+03 -.151E+03   -.681E+01 0.217E+02 -.899E+01   -.239E-05 -.654E-04 -.731E-04
   0.771E+02 0.886E+02 -.861E+03   -.799E+02 -.723E+02 0.892E+03   0.280E+01 -.163E+02 -.301E+02   0.591E-04 -.226E-03 0.547E-03
   -.254E+02 -.453E+02 0.303E+03   0.320E+02 0.585E+02 -.314E+03   -.655E+01 -.132E+02 0.107E+02   -.908E-04 -.215E-03 0.176E-03
   -.560E+02 0.111E+03 -.955E+03   0.591E+02 -.118E+03 0.978E+03   -.301E+01 0.680E+01 -.228E+02   0.653E-04 0.256E-03 0.835E-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   0.284E-03 -.379E-03 0.184E-03
   0.723E+02 -.456E+02 -.690E+02   -.877E+02 0.548E+02 0.783E+02   0.151E+02 -.900E+01 -.979E+01   -.169E-03 0.162E-03 -.437E-03
   0.103E+03 -.298E+00 0.456E+03   -.127E+03 -.117E+01 -.455E+03   0.241E+02 0.152E+01 -.458E+00   0.580E-04 0.127E-03 0.597E-03
   -.649E+02 -.141E+02 -.442E+03   0.824E+02 0.243E+01 0.430E+03   -.175E+02 0.116E+02 0.120E+02   0.343E-04 0.484E-03 0.327E-03
   -.457E+02 0.851E+02 0.861E+03   0.399E+02 -.114E+03 -.845E+03   0.583E+01 0.288E+02 -.159E+02   0.160E-03 0.349E-03 -.453E-03
   -.515E+02 -.412E+02 0.597E+02   0.660E+02 0.517E+02 -.705E+02   -.146E+02 -.104E+02 0.108E+02   -.244E-03 0.205E-03 -.172E-03
   -.892E+02 0.391E+01 0.447E+03   0.111E+03 -.563E+01 -.447E+03   -.219E+02 0.170E+01 -.203E+00   -.120E-04 0.598E-04 0.643E-03
   -.646E+02 0.759E+02 -.704E+03   0.848E+02 -.838E+02 0.721E+03   -.202E+02 0.797E+01 -.173E+02   -.373E-04 -.450E-04 0.433E-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   -.747E-04 0.297E-03 0.572E-03
   0.479E+02 0.290E+02 -.144E+03   -.597E+02 -.323E+02 0.126E+03   0.120E+02 0.335E+01 0.172E+02   0.189E-03 0.144E-03 -.299E-03
   0.183E+02 -.985E+02 0.648E+03   -.200E+02 0.120E+03 -.644E+03   0.163E+01 -.211E+02 -.378E+01   -.141E-03 0.162E-03 0.451E-03
   0.580E+02 0.189E+02 -.405E+03   -.698E+02 -.187E+02 0.421E+03   0.118E+02 -.138E+00 -.165E+02   -.211E-03 0.160E-03 -.197E-03
   -.354E+02 0.764E+02 0.131E+03   0.449E+02 -.956E+02 -.118E+03   -.934E+01 0.191E+02 -.132E+02   0.268E-04 0.879E-04 -.108E-03
   -.412E+02 -.395E+02 0.346E+03   0.521E+02 0.500E+02 -.362E+03   -.109E+02 -.104E+02 0.159E+02   -.699E-04 0.496E-04 0.299E-03
   -.107E+03 -.611E+02 -.952E+03   0.117E+03 0.686E+02 0.977E+03   -.102E+02 -.745E+01 -.248E+02   0.119E-03 0.326E-04 0.148E-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   0.231E-04 -.285E-03 0.499E-04
   0.522E+02 -.166E+02 -.116E+03   -.653E+02 0.304E+02 0.131E+03   0.132E+02 -.138E+02 -.144E+02   0.312E-03 -.193E-03 -.457E-03
   0.599E+02 0.410E+02 0.545E+03   -.762E+02 -.518E+02 -.557E+03   0.162E+02 0.108E+02 0.121E+02   0.102E-03 -.113E-03 0.763E-03
   -.210E+02 0.111E+03 -.354E+03   0.108E+02 -.125E+03 0.335E+03   0.102E+02 0.140E+02 0.185E+02   0.293E-03 -.322E-03 -.563E-04
   -.578E+02 0.823E+02 0.857E+03   0.545E+02 -.111E+03 -.840E+03   0.331E+01 0.289E+02 -.166E+02   0.229E-03 -.159E-03 -.184E-03
   -.791E+02 -.452E+02 0.118E+03   0.972E+02 0.566E+02 -.131E+03   -.180E+02 -.115E+02 0.136E+02   0.112E-03 -.179E-03 -.408E-03
   -.327E+02 0.437E+02 0.345E+03   0.399E+02 -.562E+02 -.329E+03   -.715E+01 0.123E+02 -.156E+02   -.223E-04 -.997E-04 0.459E-03
   -.837E+02 -.104E+03 -.495E+03   0.940E+02 0.127E+03 0.489E+03   -.102E+02 -.235E+02 0.611E+01   -.171E-03 -.167E-03 0.527E-03
   0.912E-01 0.701E+02 0.697E+03   0.335E+00 -.869E+02 -.700E+03   -.375E+00 0.168E+02 0.366E+01   0.858E-04 -.727E-04 0.586E-03
   0.797E+01 0.642E+02 -.127E+03   -.124E+02 -.807E+02 0.113E+03   0.554E+01 0.161E+02 0.125E+02   -.300E-03 -.264E-03 -.155E-03
   0.542E+01 -.822E+02 0.643E+03   -.824E+01 0.102E+03 -.639E+03   0.278E+01 -.197E+02 -.490E+01   0.219E-04 -.162E-03 0.675E-03
   -.928E+01 -.143E+03 -.316E+03   0.174E+01 0.164E+03 0.329E+03   0.754E+01 -.210E+02 -.135E+02   0.343E-03 -.631E-04 -.343E-03
   -.314E+02 0.592E+02 0.147E+03   0.365E+02 -.743E+02 -.135E+03   -.527E+01 0.152E+02 -.118E+02   -.281E-04 -.277E-04 0.989E-04
   0.139E+02 0.212E+03 -.911E+03   -.196E+02 -.236E+03 0.927E+03   0.574E+01 0.239E+02 -.158E+02   0.226E-04 -.347E-03 0.759E-03
   -.147E+02 -.615E+02 0.291E+03   0.181E+02 0.778E+02 -.300E+03   -.333E+01 -.163E+02 0.905E+01   0.103E-03 -.179E-03 0.193E-03
   0.746E+02 0.117E+03 -.100E+04   -.881E+02 -.118E+03 0.103E+04   0.135E+02 0.155E+01 -.295E+02   0.104E-03 -.330E-03 0.109E-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   -.691E-04 -.423E-03 0.260E-03
   0.466E+02 -.593E+02 -.109E+03   -.577E+02 0.715E+02 0.124E+03   0.109E+02 -.121E+02 -.154E+02   0.340E-03 0.156E-03 -.638E-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   0.617E-04 0.868E-04 0.814E-03
   -.361E+02 0.995E+00 -.495E+03   0.403E+02 -.162E+02 0.485E+03   -.415E+01 0.152E+02 0.107E+02   -.107E-03 0.352E-03 0.523E-03
   -.554E+02 0.821E+02 0.857E+03   0.510E+02 -.111E+03 -.840E+03   0.441E+01 0.289E+02 -.166E+02   0.146E-03 0.358E-03 -.175E-03
   -.603E+02 -.366E+02 0.814E+02   0.754E+02 0.486E+02 -.944E+02   -.151E+02 -.119E+02 0.130E+02   0.472E-04 0.179E-03 -.101E-03
   -.508E+02 0.348E+02 0.359E+03   0.614E+02 -.466E+02 -.346E+03   -.106E+02 0.118E+02 -.133E+02   0.137E-04 0.142E-03 0.521E-03
   -.104E+03 0.585E+02 -.652E+03   0.121E+03 -.667E+02 0.660E+03   -.178E+02 0.822E+01 -.783E+01   -.948E-04 -.170E-03 0.161E-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   0.104E-03 0.387E-03 0.468E-03
   0.437E+02 0.614E+02 -.178E+03   -.573E+02 -.760E+02 0.162E+03   0.130E+02 0.152E+02 0.172E+02   -.915E-04 0.262E-03 -.404E-03
   0.110E+01 -.922E+02 0.656E+03   -.328E+01 0.113E+03 -.652E+03   0.212E+01 -.205E+02 -.390E+01   0.511E-04 0.167E-03 0.547E-03
   0.249E+02 0.168E+02 -.390E+03   -.354E+02 -.108E+02 0.403E+03   0.105E+02 -.594E+01 -.122E+02   0.207E-03 0.642E-04 -.181E-03
   -.363E+02 0.226E+02 0.128E+03   0.460E+02 -.300E+02 -.114E+03   -.977E+01 0.743E+01 -.144E+02   -.823E-04 0.122E-03 0.572E-04
   0.364E+02 -.824E+02 -.607E+03   -.461E+02 0.785E+02 0.583E+03   0.968E+01 0.376E+01 0.248E+02   0.255E-03 0.440E-03 0.126E-02
   -.231E+02 -.529E+02 0.302E+03   0.287E+02 0.660E+02 -.314E+03   -.563E+01 -.131E+02 0.114E+02   0.921E-04 0.984E-04 0.304E-03
   0.880E+02 -.156E+03 -.849E+03   -.983E+02 0.170E+03 0.866E+03   0.103E+02 -.140E+02 -.162E+02   -.184E-03 0.468E-03 0.148E-02
   0.316E+01 0.102E+03 -.961E+03   -.119E+00 -.108E+03 0.981E+03   -.294E+01 0.572E+01 -.201E+02   0.882E-04 0.662E-04 0.144E-02
   0.290E+01 0.147E+02 -.480E+03   -.252E+02 0.600E+01 0.472E+03   0.223E+02 -.208E+02 0.797E+01   0.270E-03 -.292E-03 0.371E-03
   -.765E+02 -.167E+03 -.948E+03   0.101E+03 0.158E+03 0.976E+03   -.246E+02 0.865E+01 -.282E+02   -.281E-03 -.408E-03 0.453E-03
   -.908E+02 0.101E+02 -.923E+03   0.113E+03 0.210E+02 0.933E+03   -.221E+02 -.311E+02 -.972E+01   -.392E-03 0.748E-04 0.179E-02
   0.998E+02 -.161E+03 -.736E+03   -.111E+03 0.189E+03 0.714E+03   0.115E+02 -.274E+02 0.226E+02   0.567E-04 0.117E-03 0.144E-02
   -.552E+02 -.268E+02 -.931E+03   0.311E+02 0.328E+02 0.961E+03   0.241E+02 -.604E+01 -.300E+02   0.239E-04 -.227E-05 0.110E-02
   0.144E+03 -.426E+02 -.751E+03   -.175E+03 0.200E+02 0.778E+03   0.312E+02 0.230E+02 -.267E+02   -.795E-03 -.138E-03 0.930E-03
   -.121E+02 -.496E+02 0.134E+03   0.142E+02 0.564E+02 -.133E+03   -.212E+01 -.686E+01 -.533E+00   -.679E-05 -.738E-04 -.277E-04
   -.436E+02 -.176E+02 0.210E+03   0.475E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.708E+01   0.301E-05 -.258E-04 -.106E-03
   -.196E+02 -.466E+02 0.140E+03   0.227E+02 0.532E+02 -.140E+03   -.307E+01 -.656E+01 0.130E+00   0.173E-04 -.222E-04 -.700E-05
   -.430E+02 -.137E+02 0.210E+03   0.468E+02 0.157E+02 -.217E+03   -.373E+01 -.196E+01 0.721E+01   0.563E-05 0.511E-04 -.141E-03
   -.144E+02 -.493E+02 0.135E+03   0.167E+02 0.560E+02 -.135E+03   -.229E+01 -.675E+01 -.476E+00   0.167E-06 -.446E-04 -.399E-05
   -.410E+02 -.153E+02 0.212E+03   0.443E+02 0.173E+02 -.219E+03   -.327E+01 -.211E+01 0.739E+01   0.117E-05 -.460E-04 -.362E-04
   -.170E+02 -.484E+02 0.136E+03   0.196E+02 0.551E+02 -.136E+03   -.259E+01 -.670E+01 -.325E+00   -.150E-04 -.931E-06 0.196E-04
   -.419E+02 -.148E+02 0.212E+03   0.453E+02 0.168E+02 -.219E+03   -.338E+01 -.199E+01 0.737E+01   0.307E-05 0.573E-04 -.687E-04
   -.348E+02 0.381E+02 -.277E+02   0.407E+02 -.409E+02 0.234E+02   -.586E+01 0.285E+01 0.429E+01   0.527E-05 -.352E-04 0.227E-04
   0.449E+02 0.545E+02 -.978E+02   -.507E+02 -.592E+02 0.946E+02   0.585E+01 0.463E+01 0.318E+01   -.524E-04 -.705E-04 0.266E-04
   0.443E+02 -.786E+02 -.146E+03   -.489E+02 0.853E+02 0.145E+03   0.466E+01 -.684E+01 0.502E+00   -.544E-04 -.650E-04 0.842E-04
   -.238E+02 0.758E+02 -.163E+03   0.263E+02 -.836E+02 0.164E+03   -.238E+01 0.781E+01 -.523E+00   -.269E-05 -.168E-04 0.259E-03
   0.338E+02 0.241E+01 -.200E+03   -.379E+02 -.549E+01 0.206E+03   0.424E+01 0.312E+01 -.632E+01   -.513E-04 -.343E-04 0.372E-03
   -.910E+02 0.257E+01 -.155E+03   0.990E+02 -.268E+01 0.155E+03   -.813E+01 0.211E+00 -.174E+00   0.548E-05 -.552E-05 0.141E-03
   -.614E+02 -.312E+02 -.140E+03   0.689E+02 0.322E+02 0.141E+03   -.783E+01 -.108E+01 -.164E+01   -.181E-03 -.234E-04 0.793E-04
   0.337E+02 -.600E+02 -.722E+02   -.352E+02 0.634E+02 0.650E+02   0.132E+01 -.344E+01 0.734E+01   -.821E-04 -.181E-04 0.281E-03
 -----------------------------------------------------------------------------------------------
   -.138E+03 -.613E+02 0.987E+02   0.995E-13 0.185E-12 0.225E-11   0.138E+03 0.614E+02 -.987E+02   -.384E-04 -.671E-03 0.284E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.23144      1.25624      9.04181         0.030550      0.118774      0.058451
      3.62532      1.19678      7.19420        -0.075668     -0.051444     -0.077369
      2.91891      0.84890     14.23599        -0.028114      0.008011      0.009854
      0.96230      3.86229      3.50492        -0.005547     -0.034331     -0.022689
      0.89405      3.71081     10.83523        -0.014786      0.516456     -0.546251
      3.40850      3.60253      5.35461        -0.014705      0.020933     -0.080095
      3.35107      3.36385     12.56258        -0.080331      0.000050      0.050514
      1.23929      6.13935      8.94711        -0.104770     -0.190448      0.234860
      3.68274      6.07182      7.18273        -0.029577     -0.002156      0.042784
      3.28910      5.75101     14.49450         0.006967     -0.038698     -0.032043
      1.08982      8.71998      3.43246        -0.001127     -0.011888     -0.036623
      0.84398      8.52481     10.85858         0.438286     -0.344885     -0.024508
      3.48793      8.48349      5.35145        -0.014861     -0.034590     -0.084858
      3.36668      8.15476     12.63216        -0.025664     -0.022810      0.074704
      6.07189      1.67656      9.05853         0.024358     -0.035186     -0.219238
      8.45604      0.95268      7.21879         0.071747     -0.031479     -0.111636
      7.92059      1.20817     14.46385         0.015785      0.013718      0.002024
      5.79779      3.58460      3.47826         0.035220     -0.017208     -0.014902
      5.83046      4.12716     10.79817        -0.230414      0.871966     -0.179196
      8.23616      3.37556      5.37470         0.018772      0.061364     -0.084556
      8.16340      3.46040     12.56072        -0.016906     -0.007324     -0.011472
      6.14379      6.60354      9.02142        -0.060975     -0.088976      0.113321
      8.51838      5.88055      7.14556         0.063441      0.023417      0.029863
      8.01030      6.38859     15.22152        -0.041378     -0.034339     -0.111231
      5.86898      8.46188      3.45629         0.038222     -0.002282      0.005466
      5.73321      9.00119     10.85066         0.377444     -0.673999      0.575636
      8.33456      8.27454      5.30321         0.004791      0.001333     -0.108415
      8.19397      8.35860     12.76030         0.023235     -0.007253     -0.030167
      9.42021      3.77823     15.24940        -0.010352     -0.026106      0.033972
      5.26274      2.09784     15.18605        -0.008615      0.075590      0.027574
      5.60425      4.98302     16.26874         0.092318     -0.010988     -0.259212
      0.68013      0.15666      2.41968        -0.010278     -0.016928      0.016918
      0.77674      0.28839     10.27115        -0.082401     -0.046272      0.043377
      2.92021      2.35439      6.28671         0.005558      0.005198      0.036884
      2.90364      1.80608     12.90612        -0.011653     -0.039726      0.031297
      1.48725      2.62644      2.51923         0.005890      0.037979      0.010470
      1.50449      2.70336      9.72062        -0.033715     -0.183958     -0.094108
      4.05737      4.77897      6.27447         0.024291     -0.074461     -0.010264
      3.47736      4.24039     13.94124         0.070024      0.026278     -0.003243
      4.51547      3.01862      4.31122         0.030971     -0.022540      0.010785
      4.35234      3.66185     11.25916        -0.428587     -0.653524      1.139078
      2.15280      4.25210      4.55288        -0.038856      0.019806      0.018644
      1.92133      3.96645     12.02994        -0.004090      0.026140     -0.047898
      2.58763      0.69299      8.34567         0.020664     -0.006883     -0.012056
      1.44245      0.68537     14.90504        -0.010173      0.010399      0.006328
      0.11914      1.41836      7.87318        -0.032338      0.019728     -0.015025
      8.72043      2.26864     15.44362         0.024808      0.008489     -0.016770
      0.47749      5.07869      2.56876        -0.005354     -0.014704      0.024589
      0.67346      5.14452     10.10211        -0.280359      0.159793     -0.462243
      2.98699      7.24018      6.28258        -0.013084      0.051143     -0.010435
      3.75892      6.70560     13.24556         0.008057     -0.031512     -0.015385
      1.59822      7.43957      2.49717         0.003648      0.000994      0.019163
      1.38621      7.59228      9.65365        -0.055635      0.123877     -0.042189
      4.09230      9.67716      6.28416         0.020435     -0.025126      0.024267
      3.64322      9.19462     13.85014         0.001883      0.059030     -0.001230
      4.62673      7.89546      4.34654         0.014083      0.004395      0.028860
      4.26854      8.48829     11.32903         0.242556      0.006298     -0.161140
      2.25809      9.11915      4.50065        -0.018236      0.026627      0.029675
      1.81294      8.36092     12.16776         0.002010      0.035445     -0.011132
      2.68258      5.63446      8.39551         0.067250      0.019500     -0.073124
      0.26254      6.26723      7.65904        -0.017825      0.058748     -0.085543
      9.01833      5.23978     15.93486        -0.041860      0.022992     -0.021637
      5.41966      9.63397      2.44706         0.010999     -0.015051      0.009723
      5.59094      0.79048     10.34187         0.077450     -0.060992      0.261430
      7.94797      1.90773      6.00750        -0.025807      0.022248      0.042665
      7.64159      1.98219     13.04486        -0.000851     -0.009951      0.007745
      6.32127      2.31611      2.53522        -0.016755      0.021648      0.008443
      6.40232      3.17232      9.60885         0.081828     -0.059896      0.197397
      8.54868      4.34355      6.64167        -0.014122     -0.091066     -0.035376
      9.00429      4.18858     13.72508         0.039087      0.014820      0.007051
      9.48451      3.21744      4.35364         0.051081     -0.033598      0.000768
      9.20524      3.18990     11.41077         1.063572     -0.324805     -1.715949
      6.96219      3.95791      4.55639        -0.041566      0.012326      0.014135
      6.86776      4.25597     12.05105        -0.008904      0.001517     -0.008281
      7.37668      0.95853      8.42851        -0.091011      0.025531      0.085072
      6.49282      0.97237     15.25192        -0.021466     -0.029011     -0.057191
      4.93530      1.82047      7.91530         0.075968      0.014434      0.090919
      3.80022      1.46449     15.48579         0.032474     -0.008135     -0.010269
      5.38295      4.77343      2.47535        -0.004777     -0.002858     -0.006410
      5.71103      5.65066     10.26152        -0.203901      0.065893     -0.347106
      8.03299      6.78748      5.88898        -0.033453      0.041857      0.000949
      8.22723      7.01837     13.70563         0.072161     -0.010667      0.021341
      6.36138      7.17899      2.51733         0.011753      0.019810      0.011803
      6.30128      8.10329      9.62575        -0.009323      0.131686     -0.044690
      8.65088      9.21306      6.59520         0.010529     -0.022693      0.021460
      8.62506      9.55203     13.91961         0.001704      0.052242     -0.027164
      9.58184      8.14126      4.28272         0.061428     -0.025756      0.015219
      9.10970      8.08260     11.38462        -0.661617      0.549586      1.580199
      7.06457      8.87128      4.48811        -0.056374      0.041780     -0.002514
      6.74189      8.83394     12.16445         0.027254      0.017372      0.030127
      7.54638      6.06967      8.42733        -0.025406     -0.006908     -0.003715
      6.60274      5.57562     15.10562         0.019013     -0.092640     -0.055570
      5.05150      6.64868      7.82851         0.008830      0.023651     -0.044721
      4.20597      5.74912     15.87273        -0.004739      0.055342      0.111642
      5.50771      3.34806     16.18186         0.101206      0.059935     -0.072118
      5.23537      2.56213     13.59795         0.032385     -0.067762     -0.003460
      8.07396      7.56150     16.36626        -0.055537     -0.059228     -0.066388
      1.20118      3.56805     15.75389         0.012736     -0.022754     -0.002025
      1.80973      6.32880     14.86318        -0.065766     -0.066389      0.117646
      6.27369      5.30414     17.74419         0.045662      0.047449     -0.229386
      3.91303      6.01027     18.55536        -0.085503      0.336332      0.416850
      0.98784      1.10046      2.51593         0.003634     -0.013984     -0.013039
      1.92887      2.91052      1.70251         0.007754     -0.014414     -0.005799
      0.91756      5.97300      2.56970         0.009869      0.008121     -0.011084
      2.02938      7.68826      1.66312         0.000460     -0.016904      0.005952
      5.75480      0.82636      2.53414         0.004027     -0.012441     -0.027444
      6.69750      2.58163      1.68004         0.000215     -0.010350      0.002027
      5.75744      5.69562      2.54052         0.013121      0.015001     -0.011105
      6.75099      7.43171      1.66419         0.004978     -0.020717      0.005777
      5.98497      2.19231     13.07901         0.007310      0.016193     -0.060394
      0.75032      0.12729     14.49811         0.022926     -0.002038     -0.011883
      7.51735      8.35335     16.27635         0.020663     -0.069428     -0.047649
      1.46409      2.62688     15.80244         0.055364     -0.028522      0.012652
      1.32731      5.94098     15.61713         0.095674      0.043197      0.022736
      7.25040      5.27128     17.72877        -0.077506      0.096434      0.086652
      4.86654      6.16210     18.73242        -0.333114     -0.160020      0.049179
      3.78557      6.42987     17.68393        -0.180644     -0.027876      0.101698
 -----------------------------------------------------------------------------------
    total drift:                                0.034614      0.068871      0.015619


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -846.8088122794 eV

  energy  without entropy=     -846.8204081202  energy(sigma->0) =     -846.81267756
 


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




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



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   0.985   0.501   2.117
    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   0.472   2.000
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.623   0.969   0.493   2.085
   11        0.627   0.983   0.505   2.115
   12        0.619   0.979   0.514   2.113
   13        0.619   0.975   0.508   2.102
   14        0.623   0.985   0.515   2.122
   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   0.557   2.223
   22        0.619   0.988   0.526   2.134
   23        0.621   0.989   0.524   2.133
   24        0.619   0.943   0.466   2.028
   25        0.629   0.982   0.500   2.112
   26        0.615   0.965   0.501   2.081
   27        0.617   0.981   0.518   2.116
   28        0.601   0.900   0.440   1.942
   29        0.625   0.959   0.476   2.060
   30        0.627   0.975   0.492   2.095
   31        0.622   0.956   0.478   2.056
   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        1.237   2.977   0.006   4.219
   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        1.235   3.002   0.006   4.243
   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   3.005   0.006   4.249
   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   4.237
   50        1.235   2.988   0.006   4.228
   51        1.235   2.988   0.006   4.228
   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   2.989   0.007   4.237
   56        1.235   2.991   0.006   4.231
   57        1.233   3.001   0.005   4.238
   58        1.234   2.992   0.005   4.231
   59        1.233   2.990   0.005   4.228
   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   2.997   0.007   4.244
   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        1.241   2.955   0.007   4.202
   77        1.231   3.005   0.005   4.241
   78        1.244   2.969   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   2.976   0.005   4.211
   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   2.949   0.005   4.187
   87        1.229   3.009   0.004   4.242
   88        1.239   2.960   0.006   4.204
   89        1.233   2.995   0.005   4.233
   90        1.229   2.979   0.004   4.212
   91        1.231   3.008   0.005   4.244
   92        1.241   2.981   0.007   4.229
   93        1.231   3.007   0.005   4.242
   94        1.236   2.976   0.006   4.218
   95        1.233   2.990   0.005   4.228
   96        1.244   2.984   0.010   4.239
   97        1.243   2.954   0.011   4.208
   98        1.246   2.959   0.011   4.216
   99        1.243   2.962   0.010   4.215
  100        1.245   2.953   0.011   4.209
  101        1.251   2.935   0.015   4.202
  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   0.153
  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   0.156
  115        0.150   0.006   0.000   0.157
  116        0.153   0.006   0.000   0.159
  117        0.156   0.006   0.000   0.162
--------------------------------------------------
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):     1057.861
                            User time (sec):      866.923
                          System time (sec):      190.938
                         Elapsed time (sec):     1058.117
  
                   Maximum memory used (kb):      944836.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       313593
                          Major page faults:            0
                 Voluntary context switches:        22138