./iterations/neb0_image01_iter31_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)

Status: running
 vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex                        
  
 MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
 com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
 6685
 
 This VASP executable licensed from Materials Design, Inc.
 
 executed on                        Lin64 date 2025.07.01  05:52:58
 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  0.129  0.127  0.386-  46 1.62  37 1.62  44 1.63  33 1.63
   2  0.375  0.121  0.307-  77 1.62  54 1.63  44 1.63  34 1.63
   3  0.302  0.088  0.609-  55 1.62  45 1.63  35 1.64  78 1.65
   4  0.102  0.395  0.149-  48 1.61  71 1.62  42 1.63  36 1.67
   5  0.095  0.379  0.462-  43 1.60  37 1.62  49 1.63  72 1.63
   6  0.353  0.368  0.228-  42 1.63  38 1.63  40 1.63  34 1.63
   7  0.346  0.344  0.536-  43 1.64  39 1.64  35 1.66  41 1.67
   8  0.130  0.628  0.382-  61 1.62  53 1.62  60 1.63  49 1.63
   9  0.381  0.622  0.306-  93 1.62  38 1.62  50 1.63  60 1.63
  10  0.332  0.588  0.619-  39 1.62  99 1.63  51 1.64  94 1.66
  11  0.115  0.893  0.146-  32 1.61  87 1.62  58 1.63  52 1.67
  12  0.089  0.873  0.463-  53 1.62  33 1.62  88 1.63  59 1.63
  13  0.361  0.869  0.228-  58 1.62  56 1.63  54 1.63  50 1.63
  14  0.347  0.838  0.539-  57 1.62  51 1.63  55 1.63  59 1.63
  15  0.626  0.170  0.386-  75 1.62  77 1.62  68 1.63  64 1.63
  16  0.871  0.096  0.308-  46 1.62  75 1.62  85 1.62  65 1.62
  17  0.815  0.121  0.617-  66 1.64  76 1.65  47 1.65  86 1.66
  18  0.598  0.366  0.148-  79 1.61  73 1.63  40 1.63  67 1.67
  19  0.601  0.422  0.461-  41 1.62  80 1.62  68 1.63  74 1.63
  20  0.848  0.345  0.229-  71 1.62  73 1.62  65 1.62  69 1.62
  21  0.840  0.353  0.536-  72 1.57  74 1.60  70 1.61  66 1.64
  22  0.633  0.676  0.385-  91 1.61  93 1.62  80 1.62  84 1.62
  23  0.877  0.602  0.305-  69 1.62  91 1.62  61 1.62  81 1.62
  24  0.818  0.655  0.650-  92 1.63  97 1.63  82 1.66  62 1.68
  25  0.605  0.867  0.147-  63 1.61  56 1.63  89 1.63  83 1.66
  26  0.591  0.922  0.463-  84 1.62  64 1.62  57 1.62  90 1.66
  27  0.858  0.848  0.226-  87 1.62  89 1.62  81 1.63  85 1.63
  28  0.843  0.855  0.544-  90 1.64  82 1.64  88 1.68  86 1.72
  29  0.965  0.386  0.651-  98 1.62  70 1.63  62 1.66  47 1.67
  30  0.543  0.216  0.648-  95 1.62  78 1.62  96 1.65  76 1.67
  31  0.566  0.515  0.694-  94 1.63  92 1.63  95 1.64 100 1.65
  32  0.073  0.015  0.103- 102 1.00  11 1.61
  33  0.082  0.028  0.438-  12 1.62   1 1.63
  34  0.302  0.240  0.268-   2 1.63   6 1.63
  35  0.298  0.186  0.552-   3 1.64   7 1.66
  36  0.155  0.268  0.107- 103 0.97   4 1.67
  37  0.157  0.276  0.415-   1 1.62   5 1.62
  38  0.419  0.489  0.268-   9 1.62   6 1.63
  39  0.361  0.435  0.595-  10 1.62   7 1.64
  40  0.466  0.308  0.184-   6 1.63  18 1.63
  41  0.449  0.374  0.480-  19 1.62   7 1.67
  42  0.224  0.435  0.194-   6 1.63   4 1.63
  43  0.200  0.407  0.513-   5 1.60   7 1.64
  44  0.268  0.070  0.356-   1 1.63   2 1.63
  45  0.152  0.068  0.638- 111 0.98   3 1.63
  46  0.015  0.144  0.336-  16 1.62   1 1.62
  47  0.897  0.229  0.659-  17 1.65  29 1.67
  48  0.052  0.520  0.109- 104 1.00   4 1.61
  49  0.072  0.526  0.431-   5 1.63   8 1.63
  50  0.309  0.741  0.268-   9 1.63  13 1.63
  51  0.382  0.688  0.566-  14 1.63  10 1.64
  52  0.167  0.762  0.106- 105 0.97  11 1.67
  53  0.145  0.778  0.412-  12 1.62   8 1.62
  54  0.423  0.992  0.268-   2 1.63  13 1.63
  55  0.378  0.945  0.591-   3 1.62  14 1.63
  56  0.478  0.809  0.185-  13 1.63  25 1.63
  57  0.441  0.870  0.483-  26 1.62  14 1.62
  58  0.234  0.934  0.192-  13 1.62  11 1.63
  59  0.188  0.861  0.519-  14 1.63  12 1.63
  60  0.278  0.577  0.358-   8 1.63   9 1.63
  61  0.030  0.642  0.327-  23 1.62   8 1.62
  62  0.917  0.534  0.680-  29 1.66  24 1.68
  63  0.559  0.987  0.104- 106 1.00  25 1.61
  64  0.577  0.080  0.441-  26 1.62  15 1.63
  65  0.818  0.194  0.256-  16 1.62  20 1.62
  66  0.786  0.201  0.556-  21 1.64  17 1.64
  67  0.651  0.236  0.108- 107 0.97  18 1.67
  68  0.660  0.324  0.410-  15 1.63  19 1.63
  69  0.880  0.444  0.283-  23 1.62  20 1.62
  70  0.926  0.427  0.586-  21 1.61  29 1.63
  71  0.976  0.329  0.186-  20 1.62   4 1.62
  72  0.947  0.326  0.487-  21 1.57   5 1.63
  73  0.717  0.405  0.194-  20 1.62  18 1.63
  74  0.707  0.435  0.514-  21 1.60  19 1.63
  75  0.760  0.097  0.360-  15 1.62  16 1.62
  76  0.668  0.099  0.650-  17 1.65  30 1.67
  77  0.509  0.185  0.338-  15 1.62   2 1.62
  78  0.393  0.152  0.661-  30 1.62   3 1.65
  79  0.555  0.488  0.105- 108 1.00  18 1.61
  80  0.589  0.578  0.438-  19 1.62  22 1.62
  81  0.827  0.695  0.251-  23 1.62  27 1.63
  82  0.843  0.717  0.585-  28 1.64  24 1.66
  83  0.656  0.735  0.107- 109 0.97  25 1.66
  84  0.649  0.830  0.411-  26 1.62  22 1.62
  85  0.891  0.944  0.281-  16 1.62  27 1.63
  86  0.887  0.978  0.594-  17 1.66  28 1.72
  87  0.986  0.834  0.183-  27 1.62  11 1.62
  88  0.938  0.828  0.486-  12 1.63  28 1.68
  89  0.728  0.909  0.191-  27 1.62  25 1.63
  90  0.694  0.905  0.519-  28 1.64  26 1.66
  91  0.777  0.621  0.360-  22 1.61  23 1.62
  92  0.668  0.581  0.646-  24 1.63  31 1.63
  93  0.521  0.681  0.334-  22 1.62   9 1.62
  94  0.418  0.587  0.680-  31 1.63  10 1.66
  95  0.570  0.347  0.689-  30 1.62  31 1.64
  96  0.539  0.261  0.580- 110 0.98  30 1.65
  97  0.827  0.776  0.698- 112 0.97  24 1.63
  98  0.121  0.367  0.674- 113 0.98  29 1.62
  99  0.176  0.642  0.632- 114 0.97  10 1.63
 100  0.611  0.550  0.760- 115 0.97  31 1.65
 101  0.362  0.695  0.799- 116 0.97 117 0.99
 102  0.104  0.111  0.107-  32 1.00
 103  0.201  0.297  0.072-  36 0.97
 104  0.097  0.611  0.109-  48 1.00
 105  0.211  0.787  0.071-  52 0.97
 106  0.593  0.083  0.108-  63 1.00
 107  0.690  0.263  0.072-  67 0.97
 108  0.594  0.583  0.108-  79 1.00
 109  0.696  0.761  0.071-  83 0.97
 110  0.616  0.223  0.557-  96 0.98
 111  0.082  0.011  0.620-  45 0.98
 112  0.767  0.855  0.694-  97 0.97
 113  0.151  0.271  0.677-  98 0.98
 114  0.130  0.609  0.666-  99 0.97
 115  0.707  0.539  0.770- 100 0.97
 116  0.449  0.646  0.800- 101 0.97
 117  0.343  0.696  0.758- 101 0.99
 
  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)
     0.129125880  0.127357420  0.385736240
     0.374795030  0.121255970  0.306871980
     0.302321020  0.087552440  0.608514950
     0.101505090  0.394800890  0.149396730
     0.094500930  0.379254990  0.462287630
     0.352544350  0.368142890  0.228349920
     0.346090560  0.344192810  0.536011870
     0.129931190  0.628481880  0.381694370
     0.380687870  0.621551870  0.306382490
     0.331995350  0.588374130  0.618643250
     0.114591750  0.893315570  0.146303740
     0.089363040  0.873287100  0.463284370
     0.360695780  0.869046620  0.228215260
     0.347326880  0.838172420  0.539283210
     0.625871170  0.170492830  0.386450170
     0.870542010  0.096205750  0.307921610
     0.814524260  0.121082650  0.616754280
     0.597741670  0.366303200  0.148258790
     0.601094730  0.421982620  0.460705990
     0.847977380  0.344851180  0.229207620
     0.840105910  0.352500960  0.535866700
     0.633249870  0.676118660  0.384866170
     0.876939460  0.601922530  0.304795670
     0.817568660  0.654971470  0.649737510
     0.605048260  0.866828810  0.147321180
     0.591114920  0.922174830  0.462946460
     0.858074970  0.847602800  0.226156010
     0.843010450  0.855080630  0.544404410
     0.965200050  0.385780870  0.651293370
     0.543297060  0.216266790  0.647672590
     0.565502050  0.514739690  0.693810000
     0.072547710  0.014514230  0.103073870
     0.082462280  0.028032950  0.438210170
     0.302433900  0.240054190  0.268136210
     0.297848700  0.185694460  0.551745650
     0.155377600  0.267973470  0.107323060
     0.157147340  0.275867080  0.414711210
     0.419133920  0.488873600  0.267613630
     0.360665820  0.434982870  0.594751190
     0.466145670  0.308220310  0.183813540
     0.449404890  0.374230920  0.480382830
     0.223678930  0.434804240  0.194128540
     0.200162730  0.407134440  0.513049990
     0.268303470  0.069554680  0.356021960
     0.151948460  0.068071450  0.637814840
     0.014977020  0.143995640  0.335854020
     0.897293880  0.229046900  0.658635240
     0.051752090  0.519632810  0.109437080
     0.071863500  0.526388760  0.430994670
     0.309286780  0.741453380  0.267959750
     0.381626530  0.688068880  0.565990410
     0.166765770  0.761914780  0.106381600
     0.145008760  0.777587070  0.411852740
     0.422718310  0.991544910  0.268027310
     0.377944160  0.945159500  0.591000490
     0.477563390  0.808700190  0.185321140
     0.440804600  0.869538620  0.483365540
     0.234484590  0.934279950  0.191899200
     0.188353390  0.861477270  0.519403380
     0.278047300  0.576667420  0.358149440
     0.029693650  0.641605210  0.326713360
     0.916517540  0.533769250  0.679907390
     0.558936860  0.987112910  0.104242560
     0.576514180  0.079560130  0.441229100
     0.818402230  0.194216080  0.256218100
     0.786003510  0.200741560  0.556155340
     0.651463830  0.236125840  0.108005680
     0.659781030  0.323992910  0.409940360
     0.880049050  0.444190060  0.283287380
     0.925954020  0.426816970  0.585738750
     0.976088160  0.328623690  0.185624160
     0.947427580  0.325797120  0.486854530
     0.717237120  0.404613360  0.194278260
     0.707365300  0.434950990  0.514261580
     0.759774050  0.096805540  0.359557990
     0.667585070  0.098946780  0.650307530
     0.509230030  0.185260820  0.337651730
     0.393277460  0.152047320  0.661374600
     0.555169270  0.488305960  0.105449850
     0.588838090  0.578330570  0.437799000
     0.827126940  0.694994720  0.251159150
     0.843300130  0.717381340  0.584774230
     0.655579720  0.735173520  0.107241830
     0.649412750  0.830028500  0.410661540
     0.890537430  0.943917800  0.281303810
     0.887371380  0.977749330  0.593612480
     0.986075910  0.833925820  0.182596780
     0.937623570  0.827905250  0.485738310
     0.727744020  0.908842650  0.191363940
     0.694421050  0.905243630  0.519010550
     0.777189760  0.621330640  0.359507640
     0.668197470  0.580933660  0.646002470
     0.521155360  0.680751250  0.333947090
     0.418419000  0.587181880  0.679787070
     0.570427240  0.346717950  0.688829420
     0.538952260  0.261146530  0.579586770
     0.826959860  0.775920980  0.697941770
     0.121270330  0.367082320  0.674362430
     0.176328490  0.641966870  0.631500040
     0.610582220  0.549874740  0.760011110
     0.362077440  0.694857570  0.799468320
     0.104125980  0.111370880  0.107182350
     0.200699020  0.297126360  0.072461760
     0.096914180  0.611410040  0.109477310
     0.211012970  0.787436510  0.070780410
     0.593330710  0.083241660  0.107959660
     0.690074170  0.263374670  0.071502630
     0.593601020  0.582943960  0.108231670
     0.695562880  0.761108730  0.070825940
     0.615509140  0.223491750  0.557160020
     0.081687630  0.011194480  0.619727800
     0.766561280  0.854708830  0.694309370
     0.150803940  0.271209590  0.676663160
     0.130184820  0.609432850  0.665802450
     0.707023980  0.538769150  0.769974200
     0.448739740  0.645747690  0.800477490
     0.343049930  0.695826010  0.758053230

  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) 
   0.12912588  0.12735742  0.38573624
   0.37479503  0.12125597  0.30687198
   0.30232102  0.08755244  0.60851495
   0.10150509  0.39480089  0.14939673
   0.09450093  0.37925499  0.46228763
   0.35254435  0.36814289  0.22834992
   0.34609056  0.34419281  0.53601187
   0.12993119  0.62848188  0.38169437
   0.38068787  0.62155187  0.30638249
   0.33199535  0.58837413  0.61864325
   0.11459175  0.89331557  0.14630374
   0.08936304  0.87328710  0.46328437
   0.36069578  0.86904662  0.22821526
   0.34732688  0.83817242  0.53928321
   0.62587117  0.17049283  0.38645017
   0.87054201  0.09620575  0.30792161
   0.81452426  0.12108265  0.61675428
   0.59774167  0.36630320  0.14825879
   0.60109473  0.42198262  0.46070599
   0.84797738  0.34485118  0.22920762
   0.84010591  0.35250096  0.53586670
   0.63324987  0.67611866  0.38486617
   0.87693946  0.60192253  0.30479567
   0.81756866  0.65497147  0.64973751
   0.60504826  0.86682881  0.14732118
   0.59111492  0.92217483  0.46294646
   0.85807497  0.84760280  0.22615601
   0.84301045  0.85508063  0.54440441
   0.96520005  0.38578087  0.65129337
   0.54329706  0.21626679  0.64767259
   0.56550205  0.51473969  0.69381000
   0.07254771  0.01451423  0.10307387
   0.08246228  0.02803295  0.43821017
   0.30243390  0.24005419  0.26813621
   0.29784870  0.18569446  0.55174565
   0.15537760  0.26797347  0.10732306
   0.15714734  0.27586708  0.41471121
   0.41913392  0.48887360  0.26761363
   0.36066582  0.43498287  0.59475119
   0.46614567  0.30822031  0.18381354
   0.44940489  0.37423092  0.48038283
   0.22367893  0.43480424  0.19412854
   0.20016273  0.40713444  0.51304999
   0.26830347  0.06955468  0.35602196
   0.15194846  0.06807145  0.63781484
   0.01497702  0.14399564  0.33585402
   0.89729388  0.22904690  0.65863524
   0.05175209  0.51963281  0.10943708
   0.07186350  0.52638876  0.43099467
   0.30928678  0.74145338  0.26795975
   0.38162653  0.68806888  0.56599041
   0.16676577  0.76191478  0.10638160
   0.14500876  0.77758707  0.41185274
   0.42271831  0.99154491  0.26802731
   0.37794416  0.94515950  0.59100049
   0.47756339  0.80870019  0.18532114
   0.44080460  0.86953862  0.48336554
   0.23448459  0.93427995  0.19189920
   0.18835339  0.86147727  0.51940338
   0.27804730  0.57666742  0.35814944
   0.02969365  0.64160521  0.32671336
   0.91651754  0.53376925  0.67990739
   0.55893686  0.98711291  0.10424256
   0.57651418  0.07956013  0.44122910
   0.81840223  0.19421608  0.25621810
   0.78600351  0.20074156  0.55615534
   0.65146383  0.23612584  0.10800568
   0.65978103  0.32399291  0.40994036
   0.88004905  0.44419006  0.28328738
   0.92595402  0.42681697  0.58573875
   0.97608816  0.32862369  0.18562416
   0.94742758  0.32579712  0.48685453
   0.71723712  0.40461336  0.19427826
   0.70736530  0.43495099  0.51426158
   0.75977405  0.09680554  0.35955799
   0.66758507  0.09894678  0.65030753
   0.50923003  0.18526082  0.33765173
   0.39327746  0.15204732  0.66137460
   0.55516927  0.48830596  0.10544985
   0.58883809  0.57833057  0.43779900
   0.82712694  0.69499472  0.25115915
   0.84330013  0.71738134  0.58477423
   0.65557972  0.73517352  0.10724183
   0.64941275  0.83002850  0.41066154
   0.89053743  0.94391780  0.28130381
   0.88737138  0.97774933  0.59361248
   0.98607591  0.83392582  0.18259678
   0.93762357  0.82790525  0.48573831
   0.72774402  0.90884265  0.19136394
   0.69442105  0.90524363  0.51901055
   0.77718976  0.62133064  0.35950764
   0.66819747  0.58093366  0.64600247
   0.52115536  0.68075125  0.33394709
   0.41841900  0.58718188  0.67978707
   0.57042724  0.34671795  0.68882942
   0.53895226  0.26114653  0.57958677
   0.82695986  0.77592098  0.69794177
   0.12127033  0.36708232  0.67436243
   0.17632849  0.64196687  0.63150004
   0.61058222  0.54987474  0.76001111
   0.36207744  0.69485757  0.79946832
   0.10412598  0.11137088  0.10718235
   0.20069902  0.29712636  0.07246176
   0.09691418  0.61141004  0.10947731
   0.21101297  0.78743651  0.07078041
   0.59333071  0.08324166  0.10795966
   0.69007417  0.26337467  0.07150263
   0.59360102  0.58294396  0.10823167
   0.69556288  0.76110873  0.07082594
   0.61550914  0.22349175  0.55716002
   0.08168763  0.01119448  0.61972780
   0.76656128  0.85470883  0.69430937
   0.15080394  0.27120959  0.67666316
   0.13018482  0.60943285  0.66580245
   0.70702398  0.53876915  0.76997420
   0.44873974  0.64574769  0.80047749
   0.34304993  0.69582601  0.75805323
 
 position of ions in cartesian coordinates  (Angst):
   1.25824390  1.24101145  9.03690520
   3.65212271  1.18155697  7.18929855
   2.94591276  0.85313899 14.25609352
   0.98909808  3.84706621  3.50001878
   0.92084730  3.69558198 10.83032666
   3.43530496  3.58730213  5.34970885
   3.37241717  3.35392488 12.55751457
   1.26609109  6.12412855  8.94221356
   3.70954443  6.05660032  7.17783093
   3.23506893  5.73330580 14.49337610
   1.11661868  8.70475278  3.42755720
   0.87078206  8.50958895 10.85367797
   3.51473510  8.46826836  5.34655408
   3.38446426  8.16742028 12.63415447
   6.09868896  1.66133669  9.05363092
   8.48283992  0.93745961  7.21388894
   7.93698504  1.17986809 14.44912191
   5.82458611  3.56937560  3.47335949
   5.85725940  4.11193368 10.79327251
   8.26296294  3.36034025  5.36980277
   8.18626082  3.43488215 12.55411357
   6.17058937  6.58831658  9.01652147
   8.54517872  5.86532575  7.14065542
   7.96665065  6.38225159 15.22184247
   5.89578386  8.44665731  3.45139346
   5.76001294  8.98596664 10.84576152
   8.36135709  8.25931292  5.29831063
   8.21456359  8.33217928 12.75413231
   9.40521815  3.75917225 15.25829266
   5.29406041  2.10737281 15.17346618
   5.51043294  5.01578826 16.25435866
   0.70692810  0.14143130  2.41478164
   0.80353884  0.27316204 10.26624764
   2.94701270  2.33916484  6.28180932
   2.90233304  1.80946624 12.92612053
   1.51404906  2.61121924  2.51433031
   1.53129397  2.68813710  9.71572152
   4.08417504  4.76374080  6.26956649
   3.51444316  4.23861228 13.93364056
   4.54227258  3.00339733  4.30632479
   4.37914506  3.64662584 11.25425522
   2.17959907  4.23687165  4.54798131
   1.95044969  3.96724827 12.01957099
   2.61443487  0.67776306  8.34076855
   1.48063442  0.66330999 14.94252197
   0.14594088  1.40313959  7.86828051
   8.74351870  2.23190629 15.43029564
   0.50428893  5.06346838  2.56385689
   0.70026094  5.12930052 10.09720521
   3.01378936  7.22495900  6.27767528
   3.71869103  6.70476335 13.25984221
   1.62501903  7.42434143  2.49227408
   1.41301176  7.57705724  9.64875420
   4.11910248  9.66193090  6.27925805
   3.68280884  9.20993662 13.84577036
   4.65353049  7.88023344  4.34164437
   4.29534108  8.47306257 11.32413319
   2.28489288  9.10392280  4.49575305
   1.83537571  8.39451019 12.16841618
   2.70938187  5.61923187  8.39061047
   0.28934443  6.25200648  7.65413605
   8.93084020  5.20121838 15.92865276
   5.44645962  9.61874407  2.44216134
   5.61773865  0.77525937 10.33697416
   7.97477322  1.89250363  6.00259566
   7.65906972  1.95609000 13.02942934
   6.34807203  2.30088575  2.53032251
   6.42911749  3.15709059  9.60395157
   8.57547956  4.32833009  6.63676609
   9.02279228  4.15904114 13.72250000
   9.51131538  3.20221439  4.34874342
   9.23203752  3.17467139 11.40587214
   6.98898801  3.94268206  4.55148891
   6.89279384  4.23830163 12.04795573
   7.40348147  0.94330416  8.42360953
   6.50516255  0.96416909 15.23519671
   4.96210037  1.80524071  7.91039668
   3.83222142  1.48159774 15.49447249
   5.40974702  4.75820953  2.47044534
   5.73782678  5.63543814 10.25661488
   8.05978958  6.77225095  5.88407620
   8.21738632  6.99039334 13.69990353
   6.38817858  7.16376603  2.51242728
   6.32808565  8.08806331  9.62084715
   8.67768169  9.19783710  6.59029564
   8.64683069  9.52750235 13.90696323
   9.60863921  8.12604005  4.27781893
   9.13650411  8.06737369 11.37972169
   7.09137061  8.85605361  4.48321315
   6.76666093  8.82098361 12.15921308
   7.57318572  6.05444458  8.42242995
   6.51112997  5.66080348 15.13433915
   5.07830460  6.63345802  7.82360556
   4.07720863  5.72168814 15.92583394
   5.55842556  3.37853065 16.13767523
   5.25172329  2.54469536 13.57837338
   8.05816150  7.56082232 16.35115645
   1.18169690  3.57696759 15.79874721
   1.71820123  6.25553061 14.79458086
   5.94970854  5.35815543 17.80529708
   3.52819844  6.77091452 18.72968797
   1.01463687  1.08523349  2.51103380
   1.95567547  2.89529433  1.69761093
   0.94436278  5.95777508  2.56479939
   2.05617790  7.67303333  1.65822080
   5.78160430  0.81113337  2.52924437
   6.72430354  2.56640706  1.67514073
   5.78423829  5.68039249  2.53561693
   6.77778728  7.41648702  1.65928746
   5.99771802  2.17777513 13.05296666
   0.79599041  0.10908260 14.51878459
   7.46961841  8.32855635 16.26605774
   1.46948185  2.64275303 15.85264798
   1.26856255  5.93850871 15.59820674
   6.88946791  5.24993900 18.03870917
   4.37266362  6.29237213 18.75333048
   3.34278829  6.78035131 17.75942850
 


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


 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   426148. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12082. 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         1349
 Maximum index for augmentation-charges         1355 (set IRDMAX)


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


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



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



 eigenvalue-minimisations  :  2892
 total energy-change (2. order) : 0.4230986E+04  (-0.2386307E+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  =     45833.76262665
  -Hartree energ DENC   =    -75939.74692284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.76629824
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =        -0.01050101
  eigenvalues    EBANDS =     -1935.84525156
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4230.98616588 eV

  energy without entropy =     4230.99666689  energy(sigma->0) =     4230.98966622


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




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



 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.4661788E+04  (-0.4558675E+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  =     45833.76262665
  -Hartree energ DENC   =    -75939.74692284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.76629824
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01565205
  eigenvalues    EBANDS =     -6597.65893270
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -430.80136221 eV

  energy without entropy =     -430.81701425  energy(sigma->0) =     -430.80657956


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5126667E+03  (-0.5104629E+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  =     45833.76262665
  -Hartree energ DENC   =    -75939.74692284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.76629824
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01193352
  eigenvalues    EBANDS =     -7110.32189007
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -943.46803811 eV

  energy without entropy =     -943.47997163  energy(sigma->0) =     -943.47201595


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.1220941E+02  (-0.1216391E+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  =     45833.76262665
  -Hartree energ DENC   =    -75939.74692284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.76629824
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01188273
  eigenvalues    EBANDS =     -7122.53125116
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.67744999 eV

  energy without entropy =     -955.68933272  energy(sigma->0) =     -955.68141090


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




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



 eigenvalue-minimisations  :  3201
 total energy-change (2. order) :-0.4016691E+00  (-0.4011300E+00)
 number of electron     559.9999812 magnetization 
 augmentation part       51.8855557 magnetization 

 Broyden mixing:
  rms(total) = 0.81244E+01    rms(broyden)= 0.81188E+01
  rms(prec ) = 0.84361E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45833.76262665
  -Hartree energ DENC   =    -75939.74692284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.76629824
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01187170
  eigenvalues    EBANDS =     -7122.93290921
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -956.07911906 eV

  energy without entropy =     -956.09099076  energy(sigma->0) =     -956.08307629


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) : 0.1080669E+03  (-0.4711406E+02)
 number of electron     559.9999851 magnetization 
 augmentation part       42.2398365 magnetization 

 Broyden mixing:
  rms(total) = 0.37629E+01    rms(broyden)= 0.37606E+01
  rms(prec ) = 0.37956E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1344
  1.1344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45833.76262665
  -Hartree energ DENC   =    -77244.78817964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.74606395
  PAW double counting   =     45911.78811258   -45515.15148246
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =     -5770.09814610
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -848.01223821 eV

  energy without entropy =     -848.02383403  energy(sigma->0) =     -848.01610348


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




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



 eigenvalue-minimisations  :  3543
 total energy-change (2. order) : 0.4635278E+00  (-0.1436867E+01)
 number of electron     559.9999853 magnetization 
 augmentation part       41.5621580 magnetization 

 Broyden mixing:
  rms(total) = 0.14620E+01    rms(broyden)= 0.14618E+01
  rms(prec ) = 0.14900E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2792
  1.2792  1.2792

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45833.76262665
  -Hartree energ DENC   =    -77452.64243004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1810.88630042
  PAW double counting   =     65562.33369630   -65165.36024211
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5573.25742841
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.54871037 eV

  energy without entropy =     -847.56030621  energy(sigma->0) =     -847.55257565


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




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



 eigenvalue-minimisations  :  3165
 total energy-change (2. order) : 0.3350694E+00  (-0.9577893E-01)
 number of electron     559.9999852 magnetization 
 augmentation part       41.7753458 magnetization 

 Broyden mixing:
  rms(total) = 0.59263E+00    rms(broyden)= 0.59261E+00
  rms(prec ) = 0.60986E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5580
  1.0864  1.0864  2.5012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45833.76262665
  -Hartree energ DENC   =    -77549.76589814
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1814.87044352
  PAW double counting   =     75618.85688459   -75221.93680353
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5479.72966087
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.21364094 eV

  energy without entropy =     -847.22523678  energy(sigma->0) =     -847.21750622


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.4387728E-01  (-0.4108568E-01)
 number of electron     559.9999852 magnetization 
 augmentation part       41.7007464 magnetization 

 Broyden mixing:
  rms(total) = 0.85770E-01    rms(broyden)= 0.85726E-01
  rms(prec ) = 0.96193E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5011
  2.5216  1.0373  1.0373  1.4083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45833.76262665
  -Hartree energ DENC   =    -77673.71285180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.77840889
  PAW double counting   =     83456.68379506   -83060.33746205
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5361.07304724
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.16976366 eV

  energy without entropy =     -847.18135950  energy(sigma->0) =     -847.17362894


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.6769048E-02  (-0.7073647E-02)
 number of electron     559.9999852 magnetization 
 augmentation part       41.6576501 magnetization 

 Broyden mixing:
  rms(total) = 0.59046E-01    rms(broyden)= 0.59017E-01
  rms(prec ) = 0.67170E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3853
  2.5549  1.6641  1.0263  1.0263  0.6551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45833.76262665
  -Hartree energ DENC   =    -77696.82982518
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.33232148
  PAW double counting   =     83017.78822844   -82621.40579284
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5338.55285809
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.17653271 eV

  energy without entropy =     -847.18812855  energy(sigma->0) =     -847.18039799


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.4694313E-04  (-0.6497565E-03)
 number of electron     559.9999852 magnetization 
 augmentation part       41.6710817 magnetization 

 Broyden mixing:
  rms(total) = 0.33373E-01    rms(broyden)= 0.33370E-01
  rms(prec ) = 0.42117E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4762
  2.5016  2.2561  1.0311  1.0311  1.0187  1.0187

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45833.76262665
  -Hartree energ DENC   =    -77707.47136261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.43590209
  PAW double counting   =     82806.55245301   -82410.08857926
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5328.09629248
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.17648577 eV

  energy without entropy =     -847.18808161  energy(sigma->0) =     -847.18035105


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




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



 eigenvalue-minimisations  :  3039
 total energy-change (2. order) :-0.1547819E-02  (-0.6981547E-03)
 number of electron     559.9999852 magnetization 
 augmentation part       41.6716362 magnetization 

 Broyden mixing:
  rms(total) = 0.11666E-01    rms(broyden)= 0.11653E-01
  rms(prec ) = 0.20649E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5044
  2.9548  2.5204  1.1478  1.1478  0.9042  0.9279  0.9279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45833.76262665
  -Hartree energ DENC   =    -77724.35709886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.57583274
  PAW double counting   =     82484.94152751   -82088.41109107
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5311.41859738
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.17803359 eV

  energy without entropy =     -847.18962943  energy(sigma->0) =     -847.18189887


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




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



 eigenvalue-minimisations  :  3210
 total energy-change (2. order) :-0.3366887E-02  (-0.4311450E-03)
 number of electron     559.9999852 magnetization 
 augmentation part       41.6768195 magnetization 

 Broyden mixing:
  rms(total) = 0.13389E-01    rms(broyden)= 0.13383E-01
  rms(prec ) = 0.17479E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5030
  3.1258  2.5413  1.1477  1.1477  1.1448  1.1448  0.8859  0.8859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45833.76262665
  -Hartree energ DENC   =    -77736.80153201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.64615906
  PAW double counting   =     82388.50279324   -81991.92427587
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5299.09593836
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.18140048 eV

  energy without entropy =     -847.19299632  energy(sigma->0) =     -847.18526576


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.3879828E-02  (-0.2778796E-03)
 number of electron     559.9999852 magnetization 
 augmentation part       41.6761031 magnetization 

 Broyden mixing:
  rms(total) = 0.93698E-02    rms(broyden)= 0.93616E-02
  rms(prec ) = 0.12236E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6014
  3.5043  2.4427  2.2169  1.1396  1.1396  0.9019  1.0307  1.0183  1.0183

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45833.76262665
  -Hartree energ DENC   =    -77743.92239185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.67214970
  PAW double counting   =     82436.11139460   -82039.53264324
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5292.00518298
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.18528030 eV

  energy without entropy =     -847.19687614  energy(sigma->0) =     -847.18914558


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




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



 eigenvalue-minimisations  :  3075
 total energy-change (2. order) :-0.4859299E-02  (-0.1239170E-03)
 number of electron     559.9999852 magnetization 
 augmentation part       41.6741191 magnetization 

 Broyden mixing:
  rms(total) = 0.36806E-02    rms(broyden)= 0.36744E-02
  rms(prec ) = 0.54248E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7115
  4.8047  2.7697  2.4863  1.0796  1.0796  1.0845  1.0845  0.9242  0.9242  0.8780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45833.76262665
  -Hartree energ DENC   =    -77752.57095976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.70694185
  PAW double counting   =     82535.67575796   -82139.10454580
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5283.38872734
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.19013960 eV

  energy without entropy =     -847.20173544  energy(sigma->0) =     -847.19400488


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) :-0.2168421E-02  (-0.4023086E-04)
 number of electron     559.9999852 magnetization 
 augmentation part       41.6728570 magnetization 

 Broyden mixing:
  rms(total) = 0.36716E-02    rms(broyden)= 0.36703E-02
  rms(prec ) = 0.43355E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7117
  5.3214  2.8259  2.4700  1.0201  1.0201  1.0247  1.0247  1.1685  1.1381  0.9594
  0.8558

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45833.76262665
  -Hartree energ DENC   =    -77756.58730877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.71141542
  PAW double counting   =     82550.67990628   -82154.11274823
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5279.37496621
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.19230802 eV

  energy without entropy =     -847.20390386  energy(sigma->0) =     -847.19617330


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




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



 eigenvalue-minimisations  :  3084
 total energy-change (2. order) :-0.1036373E-02  (-0.1990642E-04)
 number of electron     559.9999852 magnetization 
 augmentation part       41.6730233 magnetization 

 Broyden mixing:
  rms(total) = 0.25165E-02    rms(broyden)= 0.25149E-02
  rms(prec ) = 0.29831E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7265
  5.6440  2.8273  2.4583  1.3377  1.3377  1.2719  1.0549  1.0549  0.8752  0.8752
  0.9904  0.9904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45833.76262665
  -Hartree energ DENC   =    -77757.68312748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.70654367
  PAW double counting   =     82535.47619961   -82138.90980226
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5278.27455140
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.19334440 eV

  energy without entropy =     -847.20494024  energy(sigma->0) =     -847.19720968


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




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



 eigenvalue-minimisations  :  2328
 total energy-change (2. order) :-0.7130708E-03  (-0.2669511E-05)
 number of electron     559.9999852 magnetization 
 augmentation part       41.6732616 magnetization 

 Broyden mixing:
  rms(total) = 0.13522E-02    rms(broyden)= 0.13519E-02
  rms(prec ) = 0.17215E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8719
  6.8894  3.2434  2.5154  2.5032  0.9667  0.9667  1.1779  1.1779  1.0475  1.0475
  0.8671  0.9660  0.9660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45833.76262665
  -Hartree energ DENC   =    -77758.36031100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.70346145
  PAW double counting   =     82525.00043965   -82128.43494205
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5277.59409900
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.19405747 eV

  energy without entropy =     -847.20565331  energy(sigma->0) =     -847.19792275


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




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



 eigenvalue-minimisations  :  2706
 total energy-change (2. order) :-0.5565931E-03  (-0.4187548E-05)
 number of electron     559.9999852 magnetization 
 augmentation part       41.6736141 magnetization 

 Broyden mixing:
  rms(total) = 0.72493E-03    rms(broyden)= 0.72417E-03
  rms(prec ) = 0.86739E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8571
  7.0901  3.4041  2.6067  2.4824  1.2401  1.2401  0.9855  0.9855  1.0284  1.0284
  0.8698  0.8698  1.0845  1.0845

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45833.76262665
  -Hartree energ DENC   =    -77759.07614336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.70073940
  PAW double counting   =     82517.53496229   -82120.97030826
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5276.87525762
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.19461406 eV

  energy without entropy =     -847.20620990  energy(sigma->0) =     -847.19847934


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




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



 eigenvalue-minimisations  :  2661
 total energy-change (2. order) :-0.9080301E-04  (-0.3176175E-05)
 number of electron     559.9999852 magnetization 
 augmentation part       41.6733329 magnetization 

 Broyden mixing:
  rms(total) = 0.68319E-03    rms(broyden)= 0.68204E-03
  rms(prec ) = 0.75933E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8157
  7.3313  3.5221  2.8016  2.4769  1.2591  1.2591  0.9806  0.9806  1.1223  1.1223
  0.9134  0.9134  0.9550  0.7989  0.7989

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45833.76262665
  -Hartree energ DENC   =    -77759.20777783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.70366597
  PAW double counting   =     82519.29652684   -82122.73165664
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5276.74685669
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.19470486 eV

  energy without entropy =     -847.20630070  energy(sigma->0) =     -847.19857014


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




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



 eigenvalue-minimisations  :  2004
 total energy-change (2. order) :-0.3428598E-04  (-0.3319751E-06)
 number of electron     559.9999852 magnetization 
 augmentation part       41.6734769 magnetization 

 Broyden mixing:
  rms(total) = 0.58771E-03    rms(broyden)= 0.58767E-03
  rms(prec ) = 0.63680E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8236
  7.4134  3.7462  2.8126  2.4459  1.6433  1.2553  1.2553  1.0550  1.0550  0.8629
  0.8976  0.8976  0.9772  0.9772  0.9418  0.9418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45833.76262665
  -Hartree energ DENC   =    -77759.25451769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.70337575
  PAW double counting   =     82518.62821577   -82122.06227193
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5276.70093453
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.19473915 eV

  energy without entropy =     -847.20633499  energy(sigma->0) =     -847.19860443


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




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



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.2072467E-04  (-0.2157646E-06)
 number of electron     559.9999852 magnetization 
 augmentation part       41.6735148 magnetization 

 Broyden mixing:
  rms(total) = 0.26589E-03    rms(broyden)= 0.26577E-03
  rms(prec ) = 0.30121E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9012
  7.8081  4.6680  2.9259  2.4972  2.2205  0.9833  0.9833  1.2444  1.2444  0.9710
  0.9710  1.0114  1.0114  1.0275  1.0275  0.8624  0.8624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45833.76262665
  -Hartree energ DENC   =    -77759.29699023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.70392386
  PAW double counting   =     82520.86202486   -82124.29550431
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5276.65960752
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.19475987 eV

  energy without entropy =     -847.20635571  energy(sigma->0) =     -847.19862515


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




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



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.8496900E-05  (-0.1638079E-06)
 number of electron     559.9999852 magnetization 
 augmentation part       41.6735148 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45833.76262665
  -Hartree energ DENC   =    -77759.35671318
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.70453240
  PAW double counting   =     82521.28595893   -82124.71917214
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5276.60076787
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.19476837 eV

  energy without entropy =     -847.20636421  energy(sigma->0) =     -847.19863365


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




 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 -90.3066       2 -90.2980       3 -90.2500       4 -89.9458       5 -90.0624
       6 -90.2158       7 -90.4267       8 -90.1783       9 -90.2382      10 -90.2445
      11 -89.9166      12 -90.4403      13 -90.2027      14 -90.3752      15 -90.4588
      16 -90.2787      17 -91.1996      18 -89.9620      19 -90.4018      20 -90.1872
      21 -90.4740      22 -90.2425      23 -90.1689      24 -90.6562      25 -89.9394
      26 -90.5878      27 -90.1806      28 -91.1977      29 -90.7926      30 -90.7030
      31 -90.5340      32 -75.4304      33 -76.3132      34 -76.1479      35 -76.0066
      36 -76.4459      37 -76.1221      38 -76.1393      39 -75.9386      40 -76.0553
      41 -76.2447      42 -76.0630      43 -75.7072      44 -76.1950      45 -76.3156
      46 -76.1944      47 -76.7511      48 -75.4600      49 -75.9671      50 -76.0985
      51 -76.1759      52 -76.4101      53 -76.2112      54 -76.1559      55 -76.2256
      56 -76.0421      57 -76.3565      58 -76.0420      59 -76.3721      60 -76.1167
      61 -76.0688      62 -76.5231      63 -75.4624      64 -76.5192      65 -76.1298
      66 -76.9410      67 -76.5012      68 -76.4330      69 -76.1130      70 -76.6031
      71 -76.0653      72 -76.3726      73 -76.0505      74 -76.5482      75 -76.2731
      76 -76.8028      77 -76.2903      78 -76.4049      79 -75.4894      80 -76.1127
      81 -76.0838      82 -76.5256      83 -76.4820      84 -76.2468      85 -76.1562
      86 -76.9496      87 -76.0401      88 -76.5363      89 -76.0321      90 -76.4933
      91 -76.1773      92 -76.3030      93 -76.1875      94 -76.3838      95 -76.6195
      96 -76.5989      97 -76.3070      98 -76.3996      99 -76.0648     100 -76.4278
     101 -74.7414     102 -38.9182     103 -40.6547     104 -38.9537     105 -40.6025
     106 -38.9357     107 -40.7067     108 -38.9646     109 -40.6839     110 -40.5038
     111 -40.3228     112 -40.5802     113 -40.2885     114 -40.1805     115 -40.6504
     116 -38.7104     117 -38.6235
 
 
 
 E-fermi :  -1.2400     XC(G=0):  -6.1513     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4517      2.00000
      2     -21.8817      2.00000
      3     -21.8701      2.00000
      4     -21.7403      2.00000
      5     -21.6405      2.00000
      6     -21.6158      2.00000
      7     -21.5642      2.00000
      8     -21.4786      2.00000
      9     -21.4538      2.00000
     10     -21.4080      2.00000
     11     -21.3834      2.00000
     12     -21.3595      2.00000
     13     -21.2990      2.00000
     14     -21.2415      2.00000
     15     -21.1311      2.00000
     16     -21.1032      2.00000
     17     -21.0981      2.00000
     18     -21.0811      2.00000
     19     -21.0421      2.00000
     20     -21.0181      2.00000
     21     -20.9555      2.00000
     22     -20.8849      2.00000
     23     -20.8735      2.00000
     24     -20.7845      2.00000
     25     -20.7719      2.00000
     26     -20.7320      2.00000
     27     -20.6416      2.00000
     28     -20.5751      2.00000
     29     -20.5478      2.00000
     30     -20.5091      2.00000
     31     -20.4552      2.00000
     32     -20.4160      2.00000
     33     -20.3962      2.00000
     34     -20.3691      2.00000
     35     -20.3394      2.00000
     36     -20.3258      2.00000
     37     -20.3077      2.00000
     38     -20.2635      2.00000
     39     -20.2119      2.00000
     40     -20.1619      2.00000
     41     -20.1455      2.00000
     42     -20.1319      2.00000
     43     -20.1274      2.00000
     44     -20.0780      2.00000
     45     -20.0681      2.00000
     46     -20.0323      2.00000
     47     -20.0040      2.00000
     48     -19.9781      2.00000
     49     -19.9602      2.00000
     50     -19.9491      2.00000
     51     -19.9313      2.00000
     52     -19.9045      2.00000
     53     -19.8852      2.00000
     54     -19.8586      2.00000
     55     -19.8516      2.00000
     56     -19.8107      2.00000
     57     -19.8039      2.00000
     58     -19.7767      2.00000
     59     -19.7623      2.00000
     60     -19.7352      2.00000
     61     -19.7288      2.00000
     62     -19.6898      2.00000
     63     -19.6831      2.00000
     64     -19.6761      2.00000
     65     -19.6536      2.00000
     66     -19.6464      2.00000
     67     -19.5703      2.00000
     68     -19.5388      2.00000
     69     -19.5037      2.00000
     70     -19.3965      2.00000
     71     -11.7198      2.00000
     72     -11.2931      2.00000
     73     -11.1726      2.00000
     74     -10.9868      2.00000
     75     -10.9392      2.00000
     76     -10.9119      2.00000
     77     -10.8842      2.00000
     78     -10.7788      2.00000
     79     -10.7668      2.00000
     80     -10.7405      2.00000
     81     -10.5003      2.00000
     82     -10.1091      2.00000
     83     -10.0018      2.00000
     84      -9.9847      2.00000
     85      -9.9665      2.00000
     86      -9.9505      2.00000
     87      -9.9367      2.00000
     88      -9.8767      2.00000
     89      -9.8617      2.00000
     90      -9.7257      2.00000
     91      -9.6508      2.00000
     92      -9.5334      2.00000
     93      -9.1531      2.00000
     94      -9.0775      2.00000
     95      -8.9661      2.00000
     96      -8.9329      2.00000
     97      -8.8631      2.00000
     98      -8.8314      2.00000
     99      -8.8138      2.00000
    100      -8.7475      2.00000
    101      -8.7255      2.00000
    102      -8.6448      2.00000
    103      -8.5935      2.00000
    104      -8.5186      2.00000
    105      -8.4698      2.00000
    106      -8.3935      2.00000
    107      -8.3063      2.00000
    108      -8.2428      2.00000
    109      -8.1627      2.00000
    110      -8.1278      2.00000
    111      -8.1144      2.00000
    112      -8.0384      2.00000
    113      -8.0215      2.00000
    114      -7.9900      2.00000
    115      -7.9801      2.00000
    116      -7.9676      2.00000
    117      -7.9431      2.00000
    118      -7.9202      2.00000
    119      -7.8885      2.00000
    120      -7.8817      2.00000
    121      -7.8683      2.00000
    122      -7.8386      2.00000
    123      -7.8117      2.00000
    124      -7.7808      2.00000
    125      -7.7298      2.00000
    126      -7.6938      2.00000
    127      -7.6786      2.00000
    128      -7.6382      2.00000
    129      -7.6021      2.00000
    130      -7.5458      2.00000
    131      -7.5321      2.00000
    132      -7.4795      2.00000
    133      -7.4714      2.00000
    134      -7.4455      2.00000
    135      -7.4188      2.00000
    136      -7.3666      2.00000
    137      -7.2738      2.00000
    138      -7.2493      2.00000
    139      -7.1677      2.00000
    140      -7.1007      2.00000
    141      -6.9496      2.00000
    142      -6.6738      2.00000
    143      -6.2454      2.00000
    144      -6.0203      2.00000
    145      -5.9632      2.00000
    146      -5.8134      2.00000
    147      -5.7469      2.00000
    148      -5.7462      2.00000
    149      -5.6901      2.00000
    150      -5.6636      2.00000
    151      -5.6262      2.00000
    152      -5.6160      2.00000
    153      -5.5627      2.00000
    154      -5.5218      2.00000
    155      -5.5050      2.00000
    156      -5.4724      2.00000
    157      -5.4508      2.00000
    158      -5.4409      2.00000
    159      -5.3961      2.00000
    160      -5.3876      2.00000
    161      -5.3798      2.00000
    162      -5.3638      2.00000
    163      -5.3502      2.00000
    164      -5.3124      2.00000
    165      -5.2453      2.00000
    166      -5.2385      2.00000
    167      -5.2066      2.00000
    168      -5.1773      2.00000
    169      -5.1020      2.00000
    170      -5.0631      2.00000
    171      -5.0494      2.00000
    172      -5.0354      2.00000
    173      -5.0189      2.00000
    174      -4.9969      2.00000
    175      -4.9822      2.00000
    176      -4.9403      2.00000
    177      -4.9160      2.00000
    178      -4.9008      2.00000
    179      -4.8663      2.00000
    180      -4.8549      2.00000
    181      -4.8341      2.00000
    182      -4.8235      2.00000
    183      -4.8049      2.00000
    184      -4.7953      2.00000
    185      -4.7386      2.00000
    186      -4.7286      2.00000
    187      -4.7020      2.00000
    188      -4.6967      2.00000
    189      -4.6845      2.00000
    190      -4.6695      2.00000
    191      -4.6339      2.00000
    192      -4.6038      2.00000
    193      -4.5821      2.00000
    194      -4.5802      2.00000
    195      -4.5330      2.00000
    196      -4.5078      2.00000
    197      -4.4955      2.00000
    198      -4.4604      2.00000
    199      -4.4432      2.00000
    200      -4.4307      2.00000
    201      -4.3979      2.00000
    202      -4.3893      2.00000
    203      -4.3524      2.00000
    204      -4.3350      2.00000
    205      -4.3182      2.00000
    206      -4.2915      2.00000
    207      -4.2795      2.00000
    208      -4.2536      2.00000
    209      -4.2436      2.00000
    210      -4.2156      2.00000
    211      -4.1885      2.00000
    212      -4.1644      2.00000
    213      -4.1338      2.00000
    214      -4.1074      2.00000
    215      -4.0797      2.00000
    216      -4.0491      2.00000
    217      -4.0208      2.00000
    218      -3.9731      2.00000
    219      -3.9688      2.00000
    220      -3.9391      2.00000
    221      -3.9120      2.00000
    222      -3.9021      2.00000
    223      -3.8625      2.00000
    224      -3.8574      2.00000
    225      -3.8448      2.00000
    226      -3.8234      2.00000
    227      -3.8038      2.00000
    228      -3.7785      2.00000
    229      -3.7425      2.00000
    230      -3.7312      2.00000
    231      -3.7084      2.00000
    232      -3.6950      2.00000
    233      -3.6684      2.00000
    234      -3.6544      2.00000
    235      -3.6065      2.00000
    236      -3.6013      2.00000
    237      -3.5735      2.00000
    238      -3.5584      2.00000
    239      -3.5383      2.00000
    240      -3.4951      2.00000
    241      -3.4744      2.00000
    242      -3.4621      2.00000
    243      -3.4315      2.00000
    244      -3.4180      2.00000
    245      -3.3944      2.00000
    246      -3.3815      2.00000
    247      -3.3475      2.00000
    248      -3.3391      2.00000
    249      -3.3093      2.00000
    250      -3.3045      2.00000
    251      -3.2770      2.00000
    252      -3.2549      2.00000
    253      -3.2378      2.00000
    254      -3.2158      2.00000
    255      -3.1956      2.00000
    256      -3.1708      2.00000
    257      -3.1495      2.00000
    258      -3.1328      2.00000
    259      -3.0995      2.00000
    260      -3.0777      2.00000
    261      -3.0754      2.00000
    262      -3.0522      2.00000
    263      -3.0292      2.00000
    264      -3.0093      2.00000
    265      -2.9978      2.00000
    266      -2.9824      2.00000
    267      -2.9658      2.00000
    268      -2.9458      2.00000
    269      -2.8677      2.00000
    270      -2.8401      2.00000
    271      -2.8054      2.00000
    272      -2.7480      2.00000
    273      -2.7157      2.00000
    274      -2.6889      2.00000
    275      -2.6544      2.00000
    276      -2.5539      2.00000
    277      -2.4957      2.00000
    278      -2.4582      2.00000
    279      -2.4179      2.00000
    280      -1.4083      1.99994
    281       2.5415     -0.00000
    282       3.1405     -0.00000
    283       3.6244     -0.00000
    284       4.0028     -0.00000
    285       4.3688      0.00000
    286       4.4706      0.00000
    287       4.5009      0.00000
    288       4.5617      0.00000
    289       4.6094      0.00000
    290       4.8009      0.00000
    291       4.8368      0.00000
    292       5.0888      0.00000
    293       5.1628      0.00000
    294       5.1957      0.00000
    295       5.2405      0.00000
    296       5.2914      0.00000
    297       5.3609      0.00000
    298       5.3752      0.00000
    299       5.4392      0.00000
    300       5.4813      0.00000
    301       5.5883      0.00000
    302       5.6314      0.00000
    303       5.7085      0.00000
    304       5.7122      0.00000
    305       5.8503      0.00000
    306       5.9083      0.00000
    307       5.9784      0.00000
    308       6.0265      0.00000
    309       6.0803      0.00000
    310       6.1093      0.00000
    311       6.1896      0.00000
    312       6.2250      0.00000
    313       6.2515      0.00000
    314       6.2583      0.00000
    315       6.3393      0.00000
    316       6.3523      0.00000
    317       6.3677      0.00000
    318       6.4134      0.00000
    319       6.4513      0.00000
    320       6.5168      0.00000
    321       6.5470      0.00000
    322       6.5619      0.00000
    323       6.5651      0.00000
    324       6.5890      0.00000
    325       6.6338      0.00000
    326       6.6510      0.00000
    327       6.6628      0.00000
    328       6.7511      0.00000
    329       6.7652      0.00000
    330       6.8054      0.00000
    331       6.8246      0.00000
    332       6.8400      0.00000
    333       6.8534      0.00000
    334       6.8778      0.00000
    335       6.8849      0.00000
    336       6.9249      0.00000
    337       6.9876      0.00000
    338       7.0028      0.00000
    339       7.0447      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4345      2.00000
      2     -21.9564      2.00000
      3     -21.8034      2.00000
      4     -21.7032      2.00000
      5     -21.6932      2.00000
      6     -21.5933      2.00000
      7     -21.5486      2.00000
      8     -21.5086      2.00000
      9     -21.4275      2.00000
     10     -21.3821      2.00000
     11     -21.3531      2.00000
     12     -21.3137      2.00000
     13     -21.2956      2.00000
     14     -21.2853      2.00000
     15     -21.2560      2.00000
     16     -21.2335      2.00000
     17     -21.1996      2.00000
     18     -21.1766      2.00000
     19     -20.9803      2.00000
     20     -20.9642      2.00000
     21     -20.8545      2.00000
     22     -20.8227      2.00000
     23     -20.8071      2.00000
     24     -20.7780      2.00000
     25     -20.7035      2.00000
     26     -20.6775      2.00000
     27     -20.6443      2.00000
     28     -20.6024      2.00000
     29     -20.5871      2.00000
     30     -20.5308      2.00000
     31     -20.4632      2.00000
     32     -20.4333      2.00000
     33     -20.4130      2.00000
     34     -20.3561      2.00000
     35     -20.3124      2.00000
     36     -20.2965      2.00000
     37     -20.2428      2.00000
     38     -20.2330      2.00000
     39     -20.2104      2.00000
     40     -20.1972      2.00000
     41     -20.1772      2.00000
     42     -20.1344      2.00000
     43     -20.0971      2.00000
     44     -20.0790      2.00000
     45     -20.0340      2.00000
     46     -20.0197      2.00000
     47     -20.0111      2.00000
     48     -19.9859      2.00000
     49     -19.9719      2.00000
     50     -19.9624      2.00000
     51     -19.9302      2.00000
     52     -19.9162      2.00000
     53     -19.8892      2.00000
     54     -19.8734      2.00000
     55     -19.8515      2.00000
     56     -19.8200      2.00000
     57     -19.8118      2.00000
     58     -19.7697      2.00000
     59     -19.7558      2.00000
     60     -19.7450      2.00000
     61     -19.7328      2.00000
     62     -19.7271      2.00000
     63     -19.7206      2.00000
     64     -19.6834      2.00000
     65     -19.6630      2.00000
     66     -19.6419      2.00000
     67     -19.5612      2.00000
     68     -19.5375      2.00000
     69     -19.5034      2.00000
     70     -19.3966      2.00000
     71     -11.5077      2.00000
     72     -11.3843      2.00000
     73     -11.2141      2.00000
     74     -11.0784      2.00000
     75     -10.9896      2.00000
     76     -10.9156      2.00000
     77     -10.7011      2.00000
     78     -10.6530      2.00000
     79     -10.6007      2.00000
     80     -10.5797      2.00000
     81     -10.5695      2.00000
     82     -10.5123      2.00000
     83     -10.4253      2.00000
     84     -10.3512      2.00000
     85     -10.0284      2.00000
     86      -9.9570      2.00000
     87      -9.8732      2.00000
     88      -9.7761      2.00000
     89      -9.6451      2.00000
     90      -9.3332      2.00000
     91      -9.2688      2.00000
     92      -9.2174      2.00000
     93      -9.1840      2.00000
     94      -9.1626      2.00000
     95      -9.1493      2.00000
     96      -9.1125      2.00000
     97      -9.0749      2.00000
     98      -8.9466      2.00000
     99      -8.8126      2.00000
    100      -8.7786      2.00000
    101      -8.7331      2.00000
    102      -8.6711      2.00000
    103      -8.6040      2.00000
    104      -8.5403      2.00000
    105      -8.4736      2.00000
    106      -8.3568      2.00000
    107      -8.2470      2.00000
    108      -8.2438      2.00000
    109      -8.1491      2.00000
    110      -8.1042      2.00000
    111      -8.0815      2.00000
    112      -8.0292      2.00000
    113      -8.0252      2.00000
    114      -8.0168      2.00000
    115      -7.9929      2.00000
    116      -7.9556      2.00000
    117      -7.9222      2.00000
    118      -7.9108      2.00000
    119      -7.8741      2.00000
    120      -7.8586      2.00000
    121      -7.8292      2.00000
    122      -7.8060      2.00000
    123      -7.7756      2.00000
    124      -7.7428      2.00000
    125      -7.7320      2.00000
    126      -7.7130      2.00000
    127      -7.6972      2.00000
    128      -7.6605      2.00000
    129      -7.6387      2.00000
    130      -7.5654      2.00000
    131      -7.5616      2.00000
    132      -7.5042      2.00000
    133      -7.4630      2.00000
    134      -7.4542      2.00000
    135      -7.4282      2.00000
    136      -7.4090      2.00000
    137      -7.3293      2.00000
    138      -7.2169      2.00000
    139      -7.1384      2.00000
    140      -7.1009      2.00000
    141      -6.9366      2.00000
    142      -6.7129      2.00000
    143      -6.1728      2.00000
    144      -6.0397      2.00000
    145      -5.9464      2.00000
    146      -5.8371      2.00000
    147      -5.7690      2.00000
    148      -5.7210      2.00000
    149      -5.6963      2.00000
    150      -5.6799      2.00000
    151      -5.6516      2.00000
    152      -5.6211      2.00000
    153      -5.5606      2.00000
    154      -5.5378      2.00000
    155      -5.5118      2.00000
    156      -5.4690      2.00000
    157      -5.4388      2.00000
    158      -5.3835      2.00000
    159      -5.3536      2.00000
    160      -5.3464      2.00000
    161      -5.3268      2.00000
    162      -5.3193      2.00000
    163      -5.2894      2.00000
    164      -5.2481      2.00000
    165      -5.2437      2.00000
    166      -5.2087      2.00000
    167      -5.1872      2.00000
    168      -5.1731      2.00000
    169      -5.1353      2.00000
    170      -5.1202      2.00000
    171      -5.1184      2.00000
    172      -5.0684      2.00000
    173      -5.0566      2.00000
    174      -5.0434      2.00000
    175      -5.0058      2.00000
    176      -4.9963      2.00000
    177      -4.9789      2.00000
    178      -4.9529      2.00000
    179      -4.9223      2.00000
    180      -4.8749      2.00000
    181      -4.8389      2.00000
    182      -4.8340      2.00000
    183      -4.8107      2.00000
    184      -4.7649      2.00000
    185      -4.7515      2.00000
    186      -4.7358      2.00000
    187      -4.6836      2.00000
    188      -4.6761      2.00000
    189      -4.6471      2.00000
    190      -4.6243      2.00000
    191      -4.6018      2.00000
    192      -4.5792      2.00000
    193      -4.5354      2.00000
    194      -4.5182      2.00000
    195      -4.5088      2.00000
    196      -4.4936      2.00000
    197      -4.4810      2.00000
    198      -4.4662      2.00000
    199      -4.4419      2.00000
    200      -4.4273      2.00000
    201      -4.3903      2.00000
    202      -4.3617      2.00000
    203      -4.3598      2.00000
    204      -4.3360      2.00000
    205      -4.3010      2.00000
    206      -4.2859      2.00000
    207      -4.2631      2.00000
    208      -4.2307      2.00000
    209      -4.2278      2.00000
    210      -4.2154      2.00000
    211      -4.1635      2.00000
    212      -4.1526      2.00000
    213      -4.1279      2.00000
    214      -4.1111      2.00000
    215      -4.0838      2.00000
    216      -4.0720      2.00000
    217      -4.0585      2.00000
    218      -4.0523      2.00000
    219      -3.9744      2.00000
    220      -3.9530      2.00000
    221      -3.9100      2.00000
    222      -3.8739      2.00000
    223      -3.8598      2.00000
    224      -3.8555      2.00000
    225      -3.8387      2.00000
    226      -3.8232      2.00000
    227      -3.8155      2.00000
    228      -3.8105      2.00000
    229      -3.7813      2.00000
    230      -3.7365      2.00000
    231      -3.7313      2.00000
    232      -3.7140      2.00000
    233      -3.6741      2.00000
    234      -3.6705      2.00000
    235      -3.6528      2.00000
    236      -3.6225      2.00000
    237      -3.5989      2.00000
    238      -3.5655      2.00000
    239      -3.5384      2.00000
    240      -3.5232      2.00000
    241      -3.4909      2.00000
    242      -3.4550      2.00000
    243      -3.4333      2.00000
    244      -3.3822      2.00000
    245      -3.3745      2.00000
    246      -3.3537      2.00000
    247      -3.3412      2.00000
    248      -3.3277      2.00000
    249      -3.3020      2.00000
    250      -3.2929      2.00000
    251      -3.2728      2.00000
    252      -3.2559      2.00000
    253      -3.2373      2.00000
    254      -3.2072      2.00000
    255      -3.1768      2.00000
    256      -3.1667      2.00000
    257      -3.1323      2.00000
    258      -3.1103      2.00000
    259      -3.0884      2.00000
    260      -3.0775      2.00000
    261      -3.0683      2.00000
    262      -3.0541      2.00000
    263      -3.0405      2.00000
    264      -3.0088      2.00000
    265      -2.9884      2.00000
    266      -2.9788      2.00000
    267      -2.9559      2.00000
    268      -2.9231      2.00000
    269      -2.8786      2.00000
    270      -2.8745      2.00000
    271      -2.8056      2.00000
    272      -2.7843      2.00000
    273      -2.7311      2.00000
    274      -2.6544      2.00000
    275      -2.6257      2.00000
    276      -2.5776      2.00000
    277      -2.5080      2.00000
    278      -2.4644      2.00000
    279      -2.4582      2.00000
    280      -1.4081      1.99956
    281       2.8304     -0.00000
    282       3.5605     -0.00000
    283       3.6651     -0.00000
    284       3.7227     -0.00000
    285       3.9733     -0.00000
    286       4.1753      0.00000
    287       4.3303      0.00000
    288       4.7494      0.00000
    289       4.7607      0.00000
    290       4.7742      0.00000
    291       4.8326      0.00000
    292       4.8563      0.00000
    293       4.9136      0.00000
    294       5.0848      0.00000
    295       5.1486      0.00000
    296       5.3019      0.00000
    297       5.3671      0.00000
    298       5.4454      0.00000
    299       5.5528      0.00000
    300       5.6283      0.00000
    301       5.6736      0.00000
    302       5.7272      0.00000
    303       5.7716      0.00000
    304       5.7833      0.00000
    305       5.8085      0.00000
    306       5.8885      0.00000
    307       5.9880      0.00000
    308       6.0668      0.00000
    309       6.0981      0.00000
    310       6.1332      0.00000
    311       6.1539      0.00000
    312       6.1808      0.00000
    313       6.2502      0.00000
    314       6.2893      0.00000
    315       6.3004      0.00000
    316       6.3645      0.00000
    317       6.4130      0.00000
    318       6.4379      0.00000
    319       6.5121      0.00000
    320       6.5309      0.00000
    321       6.5521      0.00000
    322       6.5941      0.00000
    323       6.6280      0.00000
    324       6.6512      0.00000
    325       6.6640      0.00000
    326       6.7133      0.00000
    327       6.7434      0.00000
    328       6.7600      0.00000
    329       6.7904      0.00000
    330       6.8108      0.00000
    331       6.8288      0.00000
    332       6.8574      0.00000
    333       6.8703      0.00000
    334       6.9056      0.00000
    335       6.9292      0.00000
    336       6.9420      0.00000
    337       6.9683      0.00000
    338       7.0063      0.00000
    339       7.0669      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.4400      2.00000
      2     -21.8866      2.00000
      3     -21.8382      2.00000
      4     -21.7510      2.00000
      5     -21.7122      2.00000
      6     -21.5682      2.00000
      7     -21.5455      2.00000
      8     -21.4908      2.00000
      9     -21.4528      2.00000
     10     -21.3625      2.00000
     11     -21.3590      2.00000
     12     -21.3362      2.00000
     13     -21.2907      2.00000
     14     -21.2851      2.00000
     15     -21.2533      2.00000
     16     -21.2243      2.00000
     17     -21.1982      2.00000
     18     -21.1008      2.00000
     19     -21.0028      2.00000
     20     -20.9763      2.00000
     21     -20.8947      2.00000
     22     -20.8692      2.00000
     23     -20.7917      2.00000
     24     -20.7604      2.00000
     25     -20.7245      2.00000
     26     -20.6906      2.00000
     27     -20.6342      2.00000
     28     -20.5855      2.00000
     29     -20.5696      2.00000
     30     -20.5348      2.00000
     31     -20.4731      2.00000
     32     -20.4560      2.00000
     33     -20.4040      2.00000
     34     -20.3649      2.00000
     35     -20.3227      2.00000
     36     -20.2837      2.00000
     37     -20.2380      2.00000
     38     -20.2298      2.00000
     39     -20.2201      2.00000
     40     -20.2062      2.00000
     41     -20.1742      2.00000
     42     -20.1299      2.00000
     43     -20.0901      2.00000
     44     -20.0444      2.00000
     45     -20.0396      2.00000
     46     -20.0239      2.00000
     47     -20.0010      2.00000
     48     -19.9708      2.00000
     49     -19.9454      2.00000
     50     -19.9426      2.00000
     51     -19.9084      2.00000
     52     -19.8986      2.00000
     53     -19.8846      2.00000
     54     -19.8673      2.00000
     55     -19.8460      2.00000
     56     -19.8431      2.00000
     57     -19.8247      2.00000
     58     -19.7858      2.00000
     59     -19.7734      2.00000
     60     -19.7675      2.00000
     61     -19.7560      2.00000
     62     -19.7423      2.00000
     63     -19.6824      2.00000
     64     -19.6590      2.00000
     65     -19.6441      2.00000
     66     -19.6215      2.00000
     67     -19.6121      2.00000
     68     -19.5830      2.00000
     69     -19.4917      2.00000
     70     -19.3967      2.00000
     71     -11.5407      2.00000
     72     -11.4373      2.00000
     73     -11.2177      2.00000
     74     -11.0505      2.00000
     75     -10.8920      2.00000
     76     -10.8744      2.00000
     77     -10.7471      2.00000
     78     -10.6642      2.00000
     79     -10.5986      2.00000
     80     -10.5239      2.00000
     81     -10.5151      2.00000
     82     -10.5017      2.00000
     83     -10.4711      2.00000
     84     -10.4525      2.00000
     85      -9.9966      2.00000
     86      -9.9409      2.00000
     87      -9.9113      2.00000
     88      -9.8593      2.00000
     89      -9.4197      2.00000
     90      -9.3432      2.00000
     91      -9.3262      2.00000
     92      -9.2639      2.00000
     93      -9.2143      2.00000
     94      -9.1889      2.00000
     95      -9.1252      2.00000
     96      -9.1056      2.00000
     97      -9.0884      2.00000
     98      -8.9113      2.00000
     99      -8.8599      2.00000
    100      -8.7193      2.00000
    101      -8.6179      2.00000
    102      -8.5570      2.00000
    103      -8.4747      2.00000
    104      -8.4600      2.00000
    105      -8.4219      2.00000
    106      -8.3919      2.00000
    107      -8.3703      2.00000
    108      -8.3585      2.00000
    109      -8.3070      2.00000
    110      -8.2161      2.00000
    111      -8.1726      2.00000
    112      -8.1327      2.00000
    113      -8.0723      2.00000
    114      -8.0187      2.00000
    115      -7.9766      2.00000
    116      -7.9510      2.00000
    117      -7.9236      2.00000
    118      -7.8739      2.00000
    119      -7.8522      2.00000
    120      -7.8365      2.00000
    121      -7.8207      2.00000
    122      -7.7933      2.00000
    123      -7.7665      2.00000
    124      -7.7471      2.00000
    125      -7.7254      2.00000
    126      -7.7182      2.00000
    127      -7.6775      2.00000
    128      -7.6450      2.00000
    129      -7.6080      2.00000
    130      -7.6018      2.00000
    131      -7.5819      2.00000
    132      -7.5140      2.00000
    133      -7.4927      2.00000
    134      -7.4491      2.00000
    135      -7.3835      2.00000
    136      -7.3668      2.00000
    137      -7.3500      2.00000
    138      -7.2402      2.00000
    139      -7.1687      2.00000
    140      -7.1002      2.00000
    141      -6.9609      2.00000
    142      -6.6673      2.00000
    143      -6.1969      2.00000
    144      -6.0378      2.00000
    145      -5.9574      2.00000
    146      -5.8853      2.00000
    147      -5.7600      2.00000
    148      -5.6779      2.00000
    149      -5.6454      2.00000
    150      -5.5998      2.00000
    151      -5.5910      2.00000
    152      -5.5673      2.00000
    153      -5.5476      2.00000
    154      -5.5358      2.00000
    155      -5.5025      2.00000
    156      -5.4741      2.00000
    157      -5.4516      2.00000
    158      -5.4173      2.00000
    159      -5.4009      2.00000
    160      -5.3829      2.00000
    161      -5.3507      2.00000
    162      -5.3206      2.00000
    163      -5.2996      2.00000
    164      -5.2492      2.00000
    165      -5.2086      2.00000
    166      -5.1814      2.00000
    167      -5.1710      2.00000
    168      -5.1494      2.00000
    169      -5.1343      2.00000
    170      -5.1074      2.00000
    171      -5.0782      2.00000
    172      -5.0626      2.00000
    173      -5.0379      2.00000
    174      -5.0153      2.00000
    175      -4.9981      2.00000
    176      -4.9627      2.00000
    177      -4.9415      2.00000
    178      -4.9243      2.00000
    179      -4.9010      2.00000
    180      -4.8590      2.00000
    181      -4.8439      2.00000
    182      -4.8099      2.00000
    183      -4.8029      2.00000
    184      -4.7766      2.00000
    185      -4.7602      2.00000
    186      -4.7463      2.00000
    187      -4.7249      2.00000
    188      -4.6911      2.00000
    189      -4.6831      2.00000
    190      -4.6734      2.00000
    191      -4.6404      2.00000
    192      -4.6328      2.00000
    193      -4.5937      2.00000
    194      -4.5727      2.00000
    195      -4.5474      2.00000
    196      -4.5163      2.00000
    197      -4.4917      2.00000
    198      -4.4697      2.00000
    199      -4.4469      2.00000
    200      -4.4113      2.00000
    201      -4.3782      2.00000
    202      -4.3567      2.00000
    203      -4.3370      2.00000
    204      -4.3192      2.00000
    205      -4.2849      2.00000
    206      -4.2616      2.00000
    207      -4.2373      2.00000
    208      -4.2076      2.00000
    209      -4.1984      2.00000
    210      -4.1601      2.00000
    211      -4.1497      2.00000
    212      -4.1284      2.00000
    213      -4.1226      2.00000
    214      -4.0949      2.00000
    215      -4.0678      2.00000
    216      -4.0580      2.00000
    217      -4.0376      2.00000
    218      -4.0129      2.00000
    219      -4.0004      2.00000
    220      -3.9847      2.00000
    221      -3.9767      2.00000
    222      -3.9313      2.00000
    223      -3.9289      2.00000
    224      -3.9227      2.00000
    225      -3.8847      2.00000
    226      -3.8522      2.00000
    227      -3.8318      2.00000
    228      -3.7932      2.00000
    229      -3.7387      2.00000
    230      -3.7228      2.00000
    231      -3.6990      2.00000
    232      -3.6882      2.00000
    233      -3.6856      2.00000
    234      -3.6599      2.00000
    235      -3.6254      2.00000
    236      -3.5939      2.00000
    237      -3.5913      2.00000
    238      -3.5791      2.00000
    239      -3.5090      2.00000
    240      -3.4754      2.00000
    241      -3.4616      2.00000
    242      -3.4380      2.00000
    243      -3.4225      2.00000
    244      -3.4076      2.00000
    245      -3.4053      2.00000
    246      -3.3422      2.00000
    247      -3.3284      2.00000
    248      -3.3177      2.00000
    249      -3.3058      2.00000
    250      -3.3022      2.00000
    251      -3.2615      2.00000
    252      -3.2549      2.00000
    253      -3.2351      2.00000
    254      -3.2097      2.00000
    255      -3.1919      2.00000
    256      -3.1721      2.00000
    257      -3.1684      2.00000
    258      -3.1333      2.00000
    259      -3.1262      2.00000
    260      -3.0984      2.00000
    261      -3.0952      2.00000
    262      -3.0696      2.00000
    263      -3.0387      2.00000
    264      -2.9951      2.00000
    265      -2.9780      2.00000
    266      -2.9543      2.00000
    267      -2.9484      2.00000
    268      -2.9153      2.00000
    269      -2.8944      2.00000
    270      -2.8744      2.00000
    271      -2.8631      2.00000
    272      -2.7694      2.00000
    273      -2.7094      2.00000
    274      -2.6731      2.00000
    275      -2.6166      2.00000
    276      -2.6056      2.00000
    277      -2.4899      2.00000
    278      -2.4738      2.00000
    279      -2.4394      2.00000
    280      -1.4086      2.00056
    281       3.0233     -0.00000
    282       3.2784     -0.00000
    283       3.6297     -0.00000
    284       3.6774     -0.00000
    285       4.0775     -0.00000
    286       4.1032      0.00000
    287       4.4152      0.00000
    288       4.6291      0.00000
    289       4.7591      0.00000
    290       4.7804      0.00000
    291       4.8065      0.00000
    292       4.8353      0.00000
    293       5.0641      0.00000
    294       5.1420      0.00000
    295       5.2515      0.00000
    296       5.3066      0.00000
    297       5.3751      0.00000
    298       5.4772      0.00000
    299       5.5177      0.00000
    300       5.5878      0.00000
    301       5.6529      0.00000
    302       5.6641      0.00000
    303       5.7370      0.00000
    304       5.7882      0.00000
    305       5.8827      0.00000
    306       5.9027      0.00000
    307       5.9332      0.00000
    308       5.9972      0.00000
    309       6.0287      0.00000
    310       6.1080      0.00000
    311       6.1811      0.00000
    312       6.2423      0.00000
    313       6.2872      0.00000
    314       6.3057      0.00000
    315       6.3789      0.00000
    316       6.3903      0.00000
    317       6.4177      0.00000
    318       6.4639      0.00000
    319       6.4666      0.00000
    320       6.4877      0.00000
    321       6.5286      0.00000
    322       6.5349      0.00000
    323       6.6099      0.00000
    324       6.6363      0.00000
    325       6.6534      0.00000
    326       6.6757      0.00000
    327       6.7237      0.00000
    328       6.7527      0.00000
    329       6.7778      0.00000
    330       6.7912      0.00000
    331       6.8052      0.00000
    332       6.8330      0.00000
    333       6.8532      0.00000
    334       6.9354      0.00000
    335       6.9384      0.00000
    336       6.9730      0.00000
    337       6.9923      0.00000
    338       7.0319      0.00000
    339       7.0577      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.4239      2.00000
      2     -21.9283      2.00000
      3     -21.7981      2.00000
      4     -21.7257      2.00000
      5     -21.6654      2.00000
      6     -21.6384      2.00000
      7     -21.5556      2.00000
      8     -21.4985      2.00000
      9     -21.4713      2.00000
     10     -21.4378      2.00000
     11     -21.3833      2.00000
     12     -21.3606      2.00000
     13     -21.2976      2.00000
     14     -21.2794      2.00000
     15     -21.2135      2.00000
     16     -21.1732      2.00000
     17     -21.1401      2.00000
     18     -21.0922      2.00000
     19     -21.0635      2.00000
     20     -20.9617      2.00000
     21     -20.9421      2.00000
     22     -20.9037      2.00000
     23     -20.8076      2.00000
     24     -20.7682      2.00000
     25     -20.7121      2.00000
     26     -20.6649      2.00000
     27     -20.6319      2.00000
     28     -20.5566      2.00000
     29     -20.5125      2.00000
     30     -20.4804      2.00000
     31     -20.4500      2.00000
     32     -20.4162      2.00000
     33     -20.4017      2.00000
     34     -20.3792      2.00000
     35     -20.3547      2.00000
     36     -20.3115      2.00000
     37     -20.2427      2.00000
     38     -20.2062      2.00000
     39     -20.1764      2.00000
     40     -20.1375      2.00000
     41     -20.1097      2.00000
     42     -20.1031      2.00000
     43     -20.0899      2.00000
     44     -20.0704      2.00000
     45     -20.0561      2.00000
     46     -20.0550      2.00000
     47     -20.0268      2.00000
     48     -19.9956      2.00000
     49     -19.9757      2.00000
     50     -19.9445      2.00000
     51     -19.9361      2.00000
     52     -19.9113      2.00000
     53     -19.8902      2.00000
     54     -19.8712      2.00000
     55     -19.8506      2.00000
     56     -19.8369      2.00000
     57     -19.8272      2.00000
     58     -19.7933      2.00000
     59     -19.7721      2.00000
     60     -19.7555      2.00000
     61     -19.7467      2.00000
     62     -19.7387      2.00000
     63     -19.7342      2.00000
     64     -19.7176      2.00000
     65     -19.6313      2.00000
     66     -19.6123      2.00000
     67     -19.6060      2.00000
     68     -19.5809      2.00000
     69     -19.4909      2.00000
     70     -19.3966      2.00000
     71     -11.3932      2.00000
     72     -11.2174      2.00000
     73     -11.1555      2.00000
     74     -11.0988      2.00000
     75     -11.0664      2.00000
     76     -10.8951      2.00000
     77     -10.8425      2.00000
     78     -10.8231      2.00000
     79     -10.7583      2.00000
     80     -10.7022      2.00000
     81     -10.4991      2.00000
     82     -10.4269      2.00000
     83     -10.3255      2.00000
     84     -10.2917      2.00000
     85     -10.0223      2.00000
     86      -9.9771      2.00000
     87      -9.8480      2.00000
     88      -9.7234      2.00000
     89      -9.5400      2.00000
     90      -9.4598      2.00000
     91      -9.4331      2.00000
     92      -9.2722      2.00000
     93      -9.2378      2.00000
     94      -9.1259      2.00000
     95      -9.0805      2.00000
     96      -8.9819      2.00000
     97      -8.9234      2.00000
     98      -8.8419      2.00000
     99      -8.7899      2.00000
    100      -8.7599      2.00000
    101      -8.7102      2.00000
    102      -8.6914      2.00000
    103      -8.6045      2.00000
    104      -8.4705      2.00000
    105      -8.4422      2.00000
    106      -8.4196      2.00000
    107      -8.3481      2.00000
    108      -8.3212      2.00000
    109      -8.3142      2.00000
    110      -8.2207      2.00000
    111      -8.1576      2.00000
    112      -8.0680      2.00000
    113      -7.9867      2.00000
    114      -7.9817      2.00000
    115      -7.9627      2.00000
    116      -7.9395      2.00000
    117      -7.9199      2.00000
    118      -7.9053      2.00000
    119      -7.8789      2.00000
    120      -7.8472      2.00000
    121      -7.8181      2.00000
    122      -7.8070      2.00000
    123      -7.7744      2.00000
    124      -7.7650      2.00000
    125      -7.7258      2.00000
    126      -7.6924      2.00000
    127      -7.6802      2.00000
    128      -7.6467      2.00000
    129      -7.6387      2.00000
    130      -7.6082      2.00000
    131      -7.5856      2.00000
    132      -7.5081      2.00000
    133      -7.5013      2.00000
    134      -7.4477      2.00000
    135      -7.4262      2.00000
    136      -7.3891      2.00000
    137      -7.3762      2.00000
    138      -7.1895      2.00000
    139      -7.1588      2.00000
    140      -7.1002      2.00000
    141      -6.9551      2.00000
    142      -6.7119      2.00000
    143      -6.1210      2.00000
    144      -6.0347      2.00000
    145      -5.9344      2.00000
    146      -5.8546      2.00000
    147      -5.7546      2.00000
    148      -5.7384      2.00000
    149      -5.6685      2.00000
    150      -5.6165      2.00000
    151      -5.6000      2.00000
    152      -5.5622      2.00000
    153      -5.5457      2.00000
    154      -5.5085      2.00000
    155      -5.5003      2.00000
    156      -5.4976      2.00000
    157      -5.4376      2.00000
    158      -5.4063      2.00000
    159      -5.3749      2.00000
    160      -5.3359      2.00000
    161      -5.3077      2.00000
    162      -5.3053      2.00000
    163      -5.2782      2.00000
    164      -5.2538      2.00000
    165      -5.2367      2.00000
    166      -5.2249      2.00000
    167      -5.2000      2.00000
    168      -5.1682      2.00000
    169      -5.1565      2.00000
    170      -5.1289      2.00000
    171      -5.1114      2.00000
    172      -5.0859      2.00000
    173      -5.0477      2.00000
    174      -5.0119      2.00000
    175      -4.9965      2.00000
    176      -4.9334      2.00000
    177      -4.9206      2.00000
    178      -4.9049      2.00000
    179      -4.8820      2.00000
    180      -4.8534      2.00000
    181      -4.8385      2.00000
    182      -4.8199      2.00000
    183      -4.8135      2.00000
    184      -4.8053      2.00000
    185      -4.7657      2.00000
    186      -4.7557      2.00000
    187      -4.7393      2.00000
    188      -4.7170      2.00000
    189      -4.6748      2.00000
    190      -4.6629      2.00000
    191      -4.6531      2.00000
    192      -4.6173      2.00000
    193      -4.5731      2.00000
    194      -4.5575      2.00000
    195      -4.5313      2.00000
    196      -4.4739      2.00000
    197      -4.4500      2.00000
    198      -4.4378      2.00000
    199      -4.4168      2.00000
    200      -4.3992      2.00000
    201      -4.3673      2.00000
    202      -4.3389      2.00000
    203      -4.3349      2.00000
    204      -4.2990      2.00000
    205      -4.2663      2.00000
    206      -4.2565      2.00000
    207      -4.2283      2.00000
    208      -4.2092      2.00000
    209      -4.1907      2.00000
    210      -4.1890      2.00000
    211      -4.1837      2.00000
    212      -4.1524      2.00000
    213      -4.1437      2.00000
    214      -4.1380      2.00000
    215      -4.1102      2.00000
    216      -4.0508      2.00000
    217      -4.0307      2.00000
    218      -4.0017      2.00000
    219      -3.9741      2.00000
    220      -3.9577      2.00000
    221      -3.9474      2.00000
    222      -3.9321      2.00000
    223      -3.8979      2.00000
    224      -3.8931      2.00000
    225      -3.8683      2.00000
    226      -3.8581      2.00000
    227      -3.8192      2.00000
    228      -3.8117      2.00000
    229      -3.7797      2.00000
    230      -3.7749      2.00000
    231      -3.7241      2.00000
    232      -3.7150      2.00000
    233      -3.7038      2.00000
    234      -3.6792      2.00000
    235      -3.6662      2.00000
    236      -3.6286      2.00000
    237      -3.6013      2.00000
    238      -3.5652      2.00000
    239      -3.5535      2.00000
    240      -3.5296      2.00000
    241      -3.5014      2.00000
    242      -3.4705      2.00000
    243      -3.4161      2.00000
    244      -3.3892      2.00000
    245      -3.3833      2.00000
    246      -3.3405      2.00000
    247      -3.3341      2.00000
    248      -3.3196      2.00000
    249      -3.2966      2.00000
    250      -3.2516      2.00000
    251      -3.2353      2.00000
    252      -3.2277      2.00000
    253      -3.2098      2.00000
    254      -3.1859      2.00000
    255      -3.1839      2.00000
    256      -3.1600      2.00000
    257      -3.1388      2.00000
    258      -3.1277      2.00000
    259      -3.1109      2.00000
    260      -3.0992      2.00000
    261      -3.0660      2.00000
    262      -3.0563      2.00000
    263      -3.0352      2.00000
    264      -2.9951      2.00000
    265      -2.9893      2.00000
    266      -2.9590      2.00000
    267      -2.9349      2.00000
    268      -2.9256      2.00000
    269      -2.8936      2.00000
    270      -2.8787      2.00000
    271      -2.8728      2.00000
    272      -2.8010      2.00000
    273      -2.7253      2.00000
    274      -2.7176      2.00000
    275      -2.5675      2.00000
    276      -2.5502      2.00000
    277      -2.5295      2.00000
    278      -2.4969      2.00000
    279      -2.4902      2.00000
    280      -1.4083      1.99994
    281       3.2415     -0.00000
    282       3.5315     -0.00000
    283       4.0013     -0.00000
    284       4.0526     -0.00000
    285       4.0932      0.00000
    286       4.1112      0.00000
    287       4.1221      0.00000
    288       4.1953      0.00000
    289       4.4234      0.00000
    290       4.4796      0.00000
    291       4.6506      0.00000
    292       4.6789      0.00000
    293       4.8238      0.00000
    294       4.9883      0.00000
    295       5.1058      0.00000
    296       5.2112      0.00000
    297       5.3053      0.00000
    298       5.3811      0.00000
    299       5.4781      0.00000
    300       5.6153      0.00000
    301       5.6475      0.00000
    302       5.6630      0.00000
    303       5.7262      0.00000
    304       5.8378      0.00000
    305       5.9779      0.00000
    306       5.9999      0.00000
    307       6.1151      0.00000
    308       6.1227      0.00000
    309       6.2022      0.00000
    310       6.2636      0.00000
    311       6.2734      0.00000
    312       6.3173      0.00000
    313       6.3268      0.00000
    314       6.3692      0.00000
    315       6.3980      0.00000
    316       6.4622      0.00000
    317       6.4780      0.00000
    318       6.5122      0.00000
    319       6.5409      0.00000
    320       6.5597      0.00000
    321       6.5869      0.00000
    322       6.6328      0.00000
    323       6.6811      0.00000
    324       6.7138      0.00000
    325       6.7169      0.00000
    326       6.7529      0.00000
    327       6.7612      0.00000
    328       6.7838      0.00000
    329       6.8090      0.00000
    330       6.8624      0.00000
    331       6.8863      0.00000
    332       6.8976      0.00000
    333       6.9164      0.00000
    334       6.9381      0.00000
    335       6.9480      0.00000
    336       6.9813      0.00000
    337       6.9878      0.00000
    338       6.9984      0.00000
    339       7.0673      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  26.806  -0.002  -0.000  -0.001  -0.004  -0.001  -0.002
 26.806  37.412  -0.003  -0.001  -0.002  -0.005  -0.001  -0.003
 -0.002  -0.003   4.283  -0.000   0.000   7.988  -0.000   0.000
 -0.000  -0.001  -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  -0.005   7.988  -0.000   0.000  14.908  -0.001   0.000
 -0.001  -0.001  -0.000   7.988  -0.000  -0.001  14.907  -0.001
 -0.002  -0.003   0.000  -0.000   7.988   0.000  -0.001  14.908
 total augmentation occupancy for first ion, spin component:           1
 13.356  -7.077   0.200   0.017   0.074  -0.082  -0.008  -0.032
 -7.077   3.881  -0.118  -0.011  -0.041   0.047   0.005   0.019
  0.200  -0.118   5.978   0.057  -0.119  -1.968  -0.014   0.046
  0.017  -0.011   0.057   6.440   0.023  -0.014  -2.147  -0.010
  0.074  -0.041  -0.119   0.023   5.974   0.046  -0.010  -1.964
 -0.082   0.047  -1.968  -0.014   0.046   0.667   0.005  -0.017
 -0.008   0.005  -0.014  -2.147  -0.010   0.005   0.736   0.003
 -0.032   0.019   0.046  -0.010  -1.964  -0.017   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   57494.02118 57437.67806-69098.12520   -96.84572   436.02871  -164.05593
  Hartree 67430.99627 67140.90925-56812.42978    -4.32718   461.52829  -107.14782
  E(xc)   -2610.88974 -2609.38734 -2610.96244     0.54465    -0.14667    -0.36518
  Local  ************************118007.95317   102.93013  -915.76919   241.10977
  n-local  -800.04841  -795.41552  -780.77795   -10.87614    -4.19040     0.07354
  augment   335.33264   332.21049   329.58601     1.13203     1.53449     1.90794
  Kinetic 10530.86948 10479.65031 10438.34719    15.13680    23.07813    27.19677
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -17.5435878    -24.6168838    -42.8118070      7.6945729      2.0633510     -1.2809037
  in kB      -12.6356224    -17.7301047    -30.8348459      5.5419518      1.4861113     -0.9225602
  external PRESSURE =     -20.4001910 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
 -----------------------------------------------------------------------------------------------
   0.487E+01 0.111E+02 0.733E+02   -.441E+01 -.103E+02 -.732E+02   -.447E+00 -.741E+00 -.417E-01   -.189E-04 -.114E-03 -.257E-03
   0.232E+01 0.782E+01 0.231E+03   -.248E+01 -.762E+01 -.231E+03   0.776E-01 -.258E+00 -.308E+00   -.180E-04 -.589E-04 0.162E-03
   0.447E+02 0.565E+02 -.458E+03   -.447E+02 -.575E+02 0.458E+03   -.377E-01 0.101E+01 0.159E+00   0.110E-04 -.299E-03 0.426E-03
   0.247E+01 -.905E+01 0.508E+03   -.280E+01 0.117E+02 -.509E+03   0.320E+00 -.270E+01 0.146E+01   0.845E-04 -.199E-04 0.176E-03
   0.185E+02 0.112E+00 -.775E+02   -.157E+02 0.129E+01 0.781E+02   -.291E+01 -.869E+00 -.115E+01   -.924E-04 -.682E-04 -.468E-03
   0.814E+01 0.282E+00 0.375E+03   -.796E+01 -.997E-01 -.375E+03   -.188E+00 -.170E+00 0.290E+00   -.700E-04 -.334E-04 0.373E-03
   -.678E+01 0.455E+01 -.214E+03   0.164E+00 -.180E+01 0.215E+03   0.663E+01 -.270E+01 -.749E+00   0.781E-04 -.149E-03 -.127E-03
   -.391E+00 -.202E+00 0.739E+02   0.260E+00 -.296E-01 -.737E+02   0.194E-01 -.737E-02 0.125E-01   0.506E-05 0.628E-04 -.226E-03
   -.328E+00 0.558E+01 0.227E+03   0.195E+00 -.523E+01 -.227E+03   0.103E+00 -.347E+00 -.264E+00   0.112E-05 -.705E-05 0.206E-03
   0.247E+02 -.670E+02 -.454E+03   -.270E+02 0.658E+02 0.453E+03   0.216E+01 0.121E+01 0.104E+01   0.521E-04 0.384E-03 0.850E-03
   0.329E+01 -.146E+02 0.509E+03   -.352E+01 0.172E+02 -.510E+03   0.230E+00 -.262E+01 0.162E+01   0.811E-04 0.222E-03 0.387E-04
   0.961E+01 0.333E+01 -.104E+03   -.913E+01 -.376E+01 0.103E+03   -.109E+00 0.237E+00 0.906E+00   -.156E-03 0.537E-04 -.215E-03
   0.661E+01 -.218E+01 0.373E+03   -.655E+01 0.217E+01 -.374E+03   -.764E-01 -.197E-01 0.375E+00   -.672E-04 0.127E-03 0.344E-03
   0.190E+01 0.232E+02 -.271E+03   -.158E+01 -.218E+02 0.273E+03   -.283E+00 -.155E+01 -.137E+01   -.114E-04 0.753E-04 0.404E-04
   -.409E+01 -.162E+01 0.813E+02   0.416E+01 0.117E+01 -.817E+02   -.332E-01 0.411E+00 0.262E+00   0.586E-04 -.927E-04 -.187E-03
   -.650E+01 0.635E+01 0.227E+03   0.650E+01 -.606E+01 -.227E+03   0.693E-01 -.316E+00 0.248E+00   -.488E-05 -.298E-04 0.176E-03
   -.461E+02 0.865E+02 -.495E+03   0.433E+02 -.826E+02 0.493E+03   0.289E+01 -.389E+01 0.248E+01   -.232E-04 -.210E-03 0.304E-03
   -.601E+01 -.429E+01 0.511E+03   0.561E+01 0.709E+01 -.513E+03   0.438E+00 -.281E+01 0.157E+01   0.309E-04 -.873E-04 0.284E-03
   0.846E+00 -.171E+02 -.650E+02   -.157E+01 0.183E+02 0.645E+02   0.471E+00 -.367E+00 0.301E+00   0.752E-04 -.128E-03 -.448E-03
   -.125E+01 0.711E+00 0.381E+03   0.129E+01 -.680E+00 -.380E+03   -.294E-01 0.362E-01 -.335E+00   -.309E-04 -.382E-04 0.399E-03
   -.118E+02 -.243E+02 -.230E+03   0.145E+02 0.238E+02 0.228E+03   -.268E+01 0.459E+00 0.157E+01   -.206E-04 -.809E-04 -.140E-03
   -.258E+01 -.855E+01 0.743E+02   0.240E+01 0.755E+01 -.740E+02   0.120E+00 0.919E+00 -.196E+00   0.697E-04 0.121E-03 -.262E-03
   -.128E-01 0.450E+01 0.232E+03   0.389E+00 -.428E+01 -.232E+03   -.304E+00 -.205E+00 0.239E+00   -.456E-04 0.304E-04 0.189E-03
   -.398E+02 -.689E+02 -.480E+03   0.353E+02 0.707E+02 0.483E+03   0.460E+01 -.175E+01 -.350E+01   0.296E-04 0.202E-03 0.725E-03
   -.677E+01 -.682E+01 0.512E+03   0.624E+01 0.961E+01 -.513E+03   0.580E+00 -.280E+01 0.160E+01   0.149E-04 0.172E-03 0.182E-03
   -.337E+01 0.465E+01 -.103E+03   0.236E+01 -.615E+01 0.102E+03   0.140E+01 0.851E+00 0.239E+01   0.847E-04 0.469E-04 -.312E-03
   -.264E+01 -.643E+01 0.385E+03   0.243E+01 0.607E+01 -.385E+03   0.221E+00 0.365E+00 -.613E-01   -.446E-04 0.126E-03 0.419E-03
   -.241E+02 0.127E+02 -.281E+03   0.217E+02 -.138E+02 0.280E+03   0.244E+01 0.117E+01 0.794E+00   0.183E-04 0.695E-04 -.909E-04
   -.241E+02 0.225E+02 -.558E+03   0.273E+02 -.219E+02 0.556E+03   -.314E+01 -.727E+00 0.225E+01   -.780E-05 0.139E-03 0.755E-03
   -.656E+01 0.643E+02 -.575E+03   0.427E+01 -.633E+02 0.572E+03   0.226E+01 -.990E+00 0.291E+01   -.154E-04 -.198E-03 0.636E-03
   0.134E+02 -.140E+02 -.564E+03   -.116E+02 0.158E+02 0.564E+03   -.144E+01 -.192E+01 0.765E+00   -.201E-03 0.327E-03 0.101E-02
   0.769E+02 -.486E+02 0.902E+03   -.968E+02 0.417E+02 -.927E+03   0.198E+02 0.691E+01 0.256E+02   0.107E-03 -.305E-03 -.233E-03
   0.522E+02 -.245E+02 -.116E+03   -.625E+02 0.367E+02 0.129E+03   0.102E+02 -.122E+02 -.128E+02   -.233E-03 -.234E-03 -.469E-03
   0.108E+03 0.536E+01 0.457E+03   -.132E+03 -.707E+01 -.457E+03   0.240E+02 0.172E+01 -.250E+00   0.316E-05 -.978E-04 0.496E-03
   0.942E+02 0.977E+02 -.345E+03   -.105E+03 -.107E+03 0.327E+03   0.105E+02 0.975E+01 0.188E+02   -.821E-04 -.565E-03 0.279E-03
   -.377E+02 0.793E+02 0.862E+03   0.311E+02 -.108E+03 -.848E+03   0.655E+01 0.291E+02 -.144E+02   0.738E-04 -.131E-03 -.346E-03
   -.615E+02 -.289E+02 0.697E+02   0.799E+02 0.385E+02 -.787E+02   -.184E+02 -.979E+01 0.894E+01   -.132E-03 -.219E-03 -.614E-03
   -.857E+02 0.648E+01 0.447E+03   0.107E+03 -.905E+01 -.447E+03   -.211E+02 0.250E+01 -.669E-01   0.467E-06 -.117E-03 0.542E-03
   0.296E+02 -.268E+02 -.618E+03   -.218E+02 0.138E+02 0.633E+03   -.780E+01 0.130E+02 -.151E+02   -.239E-05 0.311E-03 0.763E-03
   0.166E+02 0.975E+02 0.708E+03   -.203E+02 -.120E+03 -.712E+03   0.369E+01 0.230E+02 0.437E+01   -.613E-04 -.468E-05 0.586E-03
   0.634E+02 -.111E+02 -.914E+02   -.773E+02 0.842E+01 0.759E+02   0.134E+02 0.199E+01 0.166E+02   0.221E-03 -.827E-04 -.812E-03
   0.168E+02 -.936E+02 0.640E+03   -.185E+02 0.115E+03 -.636E+03   0.176E+01 -.212E+02 -.443E+01   -.106E-03 -.877E-04 0.500E-03
   0.476E+02 -.932E+02 -.325E+03   -.523E+02 0.111E+03 0.341E+03   0.474E+01 -.181E+02 -.159E+02   -.166E-03 -.997E-04 -.445E-03
   -.213E+02 0.979E+02 0.159E+03   0.281E+02 -.120E+03 -.150E+03   -.679E+01 0.217E+02 -.898E+01   0.184E-04 -.972E-04 -.169E-03
   0.795E+02 0.868E+02 -.866E+03   -.823E+02 -.711E+02 0.898E+03   0.287E+01 -.158E+02 -.313E+02   0.281E-03 -.614E-03 0.860E-03
   -.255E+02 -.454E+02 0.302E+03   0.320E+02 0.586E+02 -.313E+03   -.654E+01 -.131E+02 0.106E+02   -.777E-04 -.217E-03 0.383E-04
   -.551E+02 0.108E+03 -.953E+03   0.590E+02 -.116E+03 0.976E+03   -.397E+01 0.733E+01 -.225E+02   0.758E-04 0.229E-04 0.756E-03
   0.902E+02 -.464E+02 0.891E+03   -.116E+03 0.420E+02 -.912E+03   0.262E+02 0.444E+01 0.204E+02   0.245E-03 -.325E-03 0.144E-03
   0.730E+02 -.459E+02 -.696E+02   -.884E+02 0.551E+02 0.789E+02   0.150E+02 -.897E+01 -.985E+01   -.121E-03 0.235E-03 -.583E-03
   0.103E+03 -.249E+00 0.455E+03   -.127E+03 -.121E+01 -.454E+03   0.241E+02 0.151E+01 -.440E+00   0.556E-04 0.128E-03 0.541E-03
   -.633E+02 -.155E+02 -.446E+03   0.796E+02 0.383E+01 0.435E+03   -.163E+02 0.117E+02 0.117E+02   -.480E-05 0.588E-03 0.465E-03
   -.455E+02 0.853E+02 0.859E+03   0.397E+02 -.114E+03 -.843E+03   0.583E+01 0.288E+02 -.158E+02   0.155E-03 0.391E-03 -.571E-03
   -.520E+02 -.407E+02 0.576E+02   0.665E+02 0.513E+02 -.686E+02   -.146E+02 -.104E+02 0.110E+02   -.182E-03 0.212E-03 -.283E-03
   -.892E+02 0.392E+01 0.446E+03   0.111E+03 -.564E+01 -.446E+03   -.219E+02 0.170E+01 -.190E+00   -.149E-04 0.516E-04 0.581E-03
   -.671E+02 0.786E+02 -.698E+03   0.879E+02 -.860E+02 0.715E+03   -.207E+02 0.748E+01 -.166E+02   -.109E-03 -.189E-03 0.686E-03
   0.983E+01 0.949E+02 0.693E+03   -.121E+02 -.118E+03 -.695E+03   0.224E+01 0.232E+02 0.248E+01   -.770E-04 0.292E-03 0.521E-03
   0.481E+02 0.331E+02 -.146E+03   -.600E+02 -.370E+02 0.128E+03   0.119E+02 0.388E+01 0.173E+02   0.130E-03 0.125E-03 -.311E-03
   0.183E+02 -.986E+02 0.646E+03   -.200E+02 0.120E+03 -.643E+03   0.164E+01 -.211E+02 -.376E+01   -.137E-03 0.158E-03 0.395E-03
   0.575E+02 0.149E+02 -.405E+03   -.692E+02 -.131E+02 0.422E+03   0.117E+02 -.177E+01 -.166E+02   -.118E-03 0.134E-03 -.130E-03
   -.356E+02 0.762E+02 0.130E+03   0.450E+02 -.954E+02 -.117E+03   -.933E+01 0.192E+02 -.132E+02   0.519E-04 0.104E-03 -.218E-03
   -.412E+02 -.395E+02 0.344E+03   0.521E+02 0.500E+02 -.360E+03   -.109E+02 -.104E+02 0.159E+02   -.686E-04 0.451E-04 0.190E-03
   -.865E+02 -.525E+02 -.957E+03   0.946E+02 0.592E+02 0.982E+03   -.805E+01 -.665E+01 -.251E+02   0.126E-03 0.402E-03 0.145E-02
   0.681E+02 -.483E+02 0.908E+03   -.895E+02 0.416E+02 -.933E+03   0.214E+02 0.665E+01 0.249E+02   0.318E-04 -.275E-03 -.726E-04
   0.529E+02 -.166E+02 -.117E+03   -.660E+02 0.303E+02 0.131E+03   0.132E+02 -.138E+02 -.143E+02   0.240E-03 -.251E-03 -.569E-03
   0.600E+02 0.410E+02 0.544E+03   -.762E+02 -.518E+02 -.556E+03   0.162E+02 0.108E+02 0.121E+02   0.958E-04 -.854E-04 0.666E-03
   -.216E+02 0.108E+03 -.354E+03   0.112E+02 -.122E+03 0.335E+03   0.104E+02 0.141E+02 0.186E+02   0.216E-03 -.427E-03 -.837E-04
   -.580E+02 0.821E+02 0.856E+03   0.546E+02 -.111E+03 -.839E+03   0.332E+01 0.289E+02 -.166E+02   0.239E-03 -.211E-03 -.122E-03
   -.790E+02 -.458E+02 0.117E+03   0.971E+02 0.572E+02 -.130E+03   -.180E+02 -.115E+02 0.136E+02   0.771E-04 -.179E-03 -.592E-03
   -.327E+02 0.437E+02 0.344E+03   0.398E+02 -.561E+02 -.328E+03   -.714E+01 0.124E+02 -.156E+02   -.232E-04 -.105E-03 0.358E-03
   -.804E+02 -.104E+03 -.499E+03   0.912E+02 0.127E+03 0.493E+03   -.108E+02 -.234E+02 0.618E+01   -.168E-03 -.843E-04 0.486E-03
   0.164E+00 0.701E+02 0.696E+03   0.266E+00 -.869E+02 -.699E+03   -.377E+00 0.168E+02 0.367E+01   0.797E-04 -.631E-04 0.543E-03
   0.781E+01 0.630E+02 -.129E+03   -.122E+02 -.792E+02 0.115E+03   0.547E+01 0.159E+02 0.124E+02   -.248E-03 -.271E-03 -.320E-03
   0.541E+01 -.822E+02 0.642E+03   -.823E+01 0.102E+03 -.637E+03   0.278E+01 -.197E+02 -.489E+01   0.328E-04 -.144E-03 0.647E-03
   -.956E+01 -.144E+03 -.320E+03   0.215E+01 0.165E+03 0.334E+03   0.742E+01 -.210E+02 -.136E+02   0.230E-03 0.276E-04 -.412E-03
   -.313E+02 0.591E+02 0.146E+03   0.365E+02 -.743E+02 -.134E+03   -.528E+01 0.152E+02 -.118E+02   -.306E-04 -.484E-04 -.509E-04
   0.129E+02 0.207E+03 -.910E+03   -.190E+02 -.231E+03 0.926E+03   0.614E+01 0.240E+02 -.156E+02   -.188E-03 -.567E-03 0.883E-03
   -.146E+02 -.615E+02 0.290E+03   0.180E+02 0.778E+02 -.299E+03   -.332E+01 -.163E+02 0.907E+01   0.757E-04 -.178E-03 0.708E-04
   0.732E+02 0.109E+03 -.100E+04   -.864E+02 -.110E+03 0.103E+04   0.133E+02 0.127E+01 -.297E+02   0.365E-04 -.613E-03 0.133E-02
   0.701E+02 -.465E+02 0.904E+03   -.923E+02 0.406E+02 -.928E+03   0.222E+02 0.588E+01 0.240E+02   -.693E-04 -.356E-03 0.261E-03
   0.469E+02 -.596E+02 -.112E+03   -.580E+02 0.717E+02 0.127E+03   0.109E+02 -.121E+02 -.154E+02   0.275E-03 0.235E-03 -.749E-03
   0.623E+02 0.448E+02 0.563E+03   -.782E+02 -.567E+02 -.577E+03   0.159E+02 0.120E+02 0.140E+02   0.565E-04 0.735E-04 0.735E-03
   -.343E+02 0.606E+01 -.495E+03   0.386E+02 -.215E+02 0.484E+03   -.425E+01 0.155E+02 0.106E+02   -.116E-03 0.483E-03 0.624E-03
   -.556E+02 0.823E+02 0.856E+03   0.512E+02 -.111E+03 -.839E+03   0.441E+01 0.289E+02 -.165E+02   0.131E-03 0.391E-03 -.223E-03
   -.599E+02 -.360E+02 0.802E+02   0.750E+02 0.480E+02 -.932E+02   -.151E+02 -.119E+02 0.130E+02   0.629E-05 0.165E-03 -.216E-03
   -.508E+02 0.348E+02 0.358E+03   0.614E+02 -.466E+02 -.345E+03   -.106E+02 0.118E+02 -.133E+02   0.812E-05 0.133E-03 0.432E-03
   -.106E+03 0.572E+02 -.652E+03   0.124E+03 -.651E+02 0.660E+03   -.182E+02 0.799E+01 -.777E+01   -.825E-05 -.309E-03 0.284E-03
   0.468E+01 0.491E+02 0.701E+03   -.474E+01 -.641E+02 -.705E+03   0.121E+00 0.150E+02 0.389E+01   0.952E-04 0.369E-03 0.423E-03
   0.433E+02 0.627E+02 -.179E+03   -.569E+02 -.770E+02 0.163E+03   0.129E+02 0.147E+02 0.172E+02   -.338E-04 0.268E-03 -.478E-03
   0.109E+01 -.922E+02 0.654E+03   -.326E+01 0.113E+03 -.650E+03   0.212E+01 -.205E+02 -.389E+01   0.481E-04 0.170E-03 0.505E-03
   0.255E+02 0.177E+02 -.389E+03   -.357E+02 -.114E+02 0.402E+03   0.103E+02 -.630E+01 -.124E+02   0.109E-03 0.239E-05 -.222E-03
   -.361E+02 0.227E+02 0.127E+03   0.459E+02 -.301E+02 -.112E+03   -.977E+01 0.743E+01 -.144E+02   -.752E-04 0.127E-03 -.815E-04
   0.356E+02 -.904E+02 -.621E+03   -.456E+02 0.894E+02 0.597E+03   0.991E+01 0.100E+01 0.239E+02   0.709E-04 0.635E-03 0.137E-02
   -.230E+02 -.528E+02 0.301E+03   0.287E+02 0.659E+02 -.312E+03   -.563E+01 -.131E+02 0.114E+02   0.623E-04 0.944E-04 0.204E-03
   0.956E+02 -.138E+03 -.872E+03   -.109E+03 0.151E+03 0.891E+03   0.129E+02 -.135E+02 -.189E+02   -.203E-03 0.619E-03 0.162E-02
   -.144E+02 0.915E+02 -.957E+03   0.206E+02 -.965E+02 0.976E+03   -.614E+01 0.498E+01 -.187E+02   -.183E-03 0.120E-03 0.145E-02
   0.141E+01 0.136E+02 -.478E+03   -.238E+02 0.642E+01 0.470E+03   0.224E+02 -.201E+02 0.779E+01   0.103E-03 -.352E-03 0.438E-03
   -.775E+02 -.157E+03 -.949E+03   0.104E+03 0.149E+03 0.977E+03   -.261E+02 0.741E+01 -.279E+02   -.245E-03 -.164E-03 0.737E-03
   -.889E+02 0.964E+01 -.929E+03   0.110E+03 0.218E+02 0.939E+03   -.208E+02 -.314E+02 -.101E+02   -.609E-04 0.113E-03 0.173E-02
   0.985E+02 -.153E+03 -.713E+03   -.112E+03 0.177E+03 0.687E+03   0.134E+02 -.235E+02 0.264E+02   0.212E-03 0.515E-03 0.155E-02
   -.236E+02 -.321E+02 -.914E+03   -.456E+01 0.429E+02 0.936E+03   0.280E+02 -.107E+02 -.216E+02   -.274E-03 0.368E-03 0.110E-02
   0.104E+03 -.102E+03 -.677E+03   -.130E+03 0.120E+03 0.712E+03   0.259E+02 -.184E+02 -.361E+02   -.617E-03 0.411E-03 0.813E-03
   -.120E+02 -.496E+02 0.133E+03   0.142E+02 0.565E+02 -.133E+03   -.212E+01 -.686E+01 -.533E+00   0.117E-05 -.458E-04 -.416E-04
   -.436E+02 -.177E+02 0.210E+03   0.474E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.708E+01   -.758E-06 -.313E-04 -.114E-03
   -.196E+02 -.466E+02 0.140E+03   0.227E+02 0.531E+02 -.140E+03   -.307E+01 -.656E+01 0.131E+00   0.172E-04 -.127E-04 -.216E-04
   -.430E+02 -.137E+02 0.210E+03   0.467E+02 0.156E+02 -.217E+03   -.373E+01 -.196E+01 0.721E+01   0.239E-04 0.686E-04 -.218E-03
   -.145E+02 -.493E+02 0.135E+03   0.168E+02 0.561E+02 -.134E+03   -.229E+01 -.675E+01 -.475E+00   0.134E-04 -.145E-04 -.150E-04
   -.410E+02 -.153E+02 0.212E+03   0.443E+02 0.174E+02 -.219E+03   -.327E+01 -.211E+01 0.739E+01   0.834E-05 -.582E-04 -.282E-04
   -.170E+02 -.484E+02 0.136E+03   0.196E+02 0.551E+02 -.135E+03   -.259E+01 -.670E+01 -.325E+00   -.185E-04 -.480E-05 0.150E-04
   -.419E+02 -.147E+02 0.211E+03   0.453E+02 0.167E+02 -.219E+03   -.338E+01 -.199E+01 0.737E+01   0.128E-04 0.746E-04 -.118E-03
   -.350E+02 0.375E+02 -.269E+02   0.408E+02 -.404E+02 0.226E+02   -.584E+01 0.284E+01 0.435E+01   -.162E-04 -.466E-04 0.226E-04
   0.458E+02 0.543E+02 -.968E+02   -.516E+02 -.589E+02 0.935E+02   0.581E+01 0.462E+01 0.333E+01   -.876E-05 -.110E-03 0.759E-04
   0.470E+02 -.765E+02 -.146E+03   -.519E+02 0.832E+02 0.145E+03   0.496E+01 -.666E+01 0.464E+00   -.869E-04 -.195E-04 0.138E-03
   -.259E+02 0.752E+02 -.164E+03   0.284E+02 -.829E+02 0.164E+03   -.258E+01 0.773E+01 -.567E+00   0.457E-04 -.512E-04 0.274E-03
   0.324E+02 -.238E+01 -.203E+03   -.363E+02 -.189E+00 0.209E+03   0.400E+01 0.256E+01 -.678E+01   0.227E-05 0.593E-04 0.364E-03
   -.879E+02 0.852E+01 -.163E+03   0.956E+02 -.929E+01 0.166E+03   -.789E+01 0.816E+00 -.222E+01   -.459E-04 0.754E-04 0.122E-03
   -.556E+02 0.247E+02 -.121E+03   0.632E+02 -.289E+02 0.122E+03   -.729E+01 0.410E+01 -.409E+00   -.159E-03 0.835E-04 0.119E-03
   0.339E+02 -.238E+02 -.555E+02   -.355E+02 0.240E+02 0.485E+02   0.163E+01 -.164E+00 0.766E+01   -.588E-04 0.640E-04 0.273E-03
 -----------------------------------------------------------------------------------------------
   -.141E+03 -.204E+02 0.101E+03   -.519E-12 0.430E-12 -.325E-11   0.141E+03 0.204E+02 -.101E+03   -.566E-03 0.103E-02 0.255E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.25824      1.24101      9.03691         0.011166      0.079784      0.069643
      3.65212      1.18156      7.18930        -0.085547     -0.053569     -0.084807
      2.94591      0.85314     14.25609        -0.028471     -0.013414     -0.045876
      0.98910      3.84707      3.50002        -0.007019     -0.017762     -0.037356
      0.92085      3.69558     10.83033        -0.052149      0.527904     -0.577922
      3.43530      3.58730      5.34971        -0.010972      0.012096     -0.088368
      3.37242      3.35392     12.55751         0.016379      0.050343      0.095522
      1.26609      6.12413      8.94221        -0.112839     -0.239731      0.228549
      3.70954      6.05660      7.17783        -0.030966      0.002485      0.031965
      3.23507      5.73331     14.49338        -0.084213      0.017004     -0.147654
      1.11662      8.70475      3.42756         0.000917     -0.009380     -0.045315
      0.87078      8.50959     10.85368         0.370310     -0.187181     -0.045708
      3.51474      8.46827      5.34655        -0.020055     -0.031086     -0.097622
      3.38446      8.16742     12.63415         0.035513     -0.118082      0.062837
      6.09869      1.66134      9.05363         0.035609     -0.041545     -0.232793
      8.48284      0.93746      7.21389         0.068984     -0.036187     -0.118568
      7.93699      1.17987     14.44912         0.046185      0.007422     -0.033365
      5.82459      3.56938      3.47336         0.043927     -0.007629     -0.018462
      5.85726      4.11193     10.79327        -0.248910      0.858674     -0.183912
      8.26296      3.36034      5.36980         0.008785      0.067235     -0.092681
      8.18626      3.43488     12.55411        -0.000893      0.008203     -0.017656
      6.17059      6.58832      9.01652        -0.060194     -0.082253      0.101968
      8.54518      5.86533      7.14066         0.071136      0.014368      0.009952
      7.96665      6.38225     15.22184         0.026937     -0.028436     -0.050682
      5.89578      8.44666      3.45139         0.049492     -0.009099     -0.001785
      5.76001      8.98597     10.84576         0.388610     -0.649565      0.560225
      8.36136      8.25931      5.29831         0.010699      0.004207     -0.111808
      8.21456      8.33218     12.75413         0.006541      0.036121     -0.034034
      9.40522      3.75917     15.25829         0.028798     -0.043782     -0.003045
      5.29406      2.10737     15.17347        -0.025176     -0.011451     -0.056006
      5.51043      5.01579     16.25436         0.306367     -0.031265      0.142910
      0.70693      0.14143      2.41478        -0.016994     -0.015380      0.023261
      0.80354      0.27316     10.26625        -0.111411     -0.007052     -0.038649
      2.94701      2.33916      6.28181         0.005296      0.006813      0.037964
      2.90233      1.80947     12.92612        -0.021011     -0.038510      0.001157
      1.51405      2.61122      2.51433         0.000446      0.037774      0.012480
      1.53129      2.68814      9.71572        -0.027496     -0.170541     -0.065603
      4.08418      4.76374      6.26957         0.020781     -0.067581     -0.004177
      3.51444      4.23861     13.93364         0.026785     -0.022701     -0.026696
      4.54227      3.00340      4.30632         0.031659     -0.020639      0.013423
      4.37915      3.64663     11.25426        -0.489989     -0.672708      1.148151
      2.17960      4.23687      4.54798        -0.037186      0.019814      0.022384
      1.95045      3.96725     12.01957        -0.004009      0.004615     -0.015203
      2.61443      0.67776      8.34077         0.027061     -0.005473     -0.012595
      1.48063      0.66331     14.94252        -0.008403     -0.003360     -0.021438
      0.14594      1.40314      7.86828        -0.035788      0.026702     -0.021286
      8.74352      2.23191     15.43030        -0.009252      0.013942      0.002321
      0.50429      5.06347      2.56386        -0.008766     -0.017882      0.024682
      0.70026      5.12930     10.09721        -0.297367      0.180570     -0.495712
      3.01379      7.22496      6.27768        -0.013061      0.049683     -0.005793
      3.71869      6.70476     13.25984         0.065506      0.068584      0.050377
      1.62502      7.42434      2.49227         0.003136      0.007080      0.025171
      1.41301      7.57706      9.64875        -0.035817      0.137797      0.041904
      4.11910      9.66193      6.27926         0.020824     -0.023097      0.027398
      3.68281      9.20994     13.84577        -0.000154      0.021506      0.004026
      4.65353      7.88023      4.34164         0.014454      0.004265      0.033844
      4.29534      8.47306     11.32413         0.118667     -0.071115      0.022185
      2.28489      9.10392      4.49575        -0.011343      0.025488      0.036548
      1.83538      8.39451     12.16842         0.020605     -0.045879     -0.007478
      2.70938      5.61923      8.39061         0.068009      0.019929     -0.069081
      0.28934      6.25201      7.65414        -0.014983      0.066274     -0.079272
      8.93084      5.20122     15.92865         0.024431      0.005415      0.011471
      5.44646      9.61874      2.44216         0.012167     -0.011237      0.015533
      5.61774      0.77526     10.33697         0.066609     -0.056237      0.257024
      7.97477      1.89250      6.00260        -0.026044      0.023224      0.042813
      7.65907      1.95609     13.02943         0.007808     -0.003379      0.014923
      6.34807      2.30089      2.53032        -0.009655      0.026535      0.008257
      6.42912      3.15709      9.60395         0.084403     -0.052656      0.203436
      8.57548      4.32833      6.63677        -0.010663     -0.086549     -0.030459
      9.02279      4.15904     13.72250         0.031349      0.011794      0.012002
      9.51132      3.20221      4.34874         0.051695     -0.032534      0.005499
      9.23204      3.17467     11.40587         1.085467     -0.332678     -1.724050
      6.98899      3.94268      4.55149        -0.043976      0.012858      0.016561
      6.89279      4.23830     12.04796         0.006554     -0.002335     -0.006842
      7.40348      0.94330      8.42361        -0.098962      0.025661      0.086899
      6.50516      0.96417     15.23520         0.009014     -0.036947     -0.001423
      4.96210      1.80524      7.91040         0.077947      0.018413      0.096663
      3.83222      1.48160     15.49447         0.029562      0.026797      0.015550
      5.40975      4.75821      2.47045        -0.008136     -0.002763     -0.006462
      5.73783      5.63544     10.25661        -0.195189      0.058833     -0.329625
      8.05979      6.77225      5.88408        -0.032435      0.039892      0.009646
      8.21739      6.99039     13.69990         0.055647     -0.032432      0.018185
      6.38818      7.16377      2.51243         0.008814      0.018300      0.015450
      6.32809      8.08806      9.62085        -0.015265      0.128447     -0.044928
      8.67768      9.19784      6.59030         0.012274     -0.021322      0.023376
      8.64683      9.52750     13.90696        -0.002506      0.041862      0.017079
      9.60864      8.12604      4.27782         0.059865     -0.026800      0.024904
      9.13650      8.06737     11.37972        -0.683445      0.449849      1.620724
      7.09137      8.85605      4.48321        -0.050438      0.036779      0.004519
      6.76666      8.82098     12.15921         0.010448     -0.003783     -0.004153
      7.57319      6.05444      8.42243        -0.024946     -0.005213      0.000316
      6.51113      5.66080     15.13434        -0.085852     -0.074897     -0.040333
      5.07830      6.63346      7.82361         0.012177      0.022486     -0.041414
      4.07721      5.72169     15.92583        -0.239761      0.099734     -0.074882
      5.55843      3.37853     16.13768         0.057653     -0.012785     -0.029356
      5.25172      2.54470     13.57837        -0.007921     -0.041407     -0.043503
      8.05816      7.56082     16.35116         0.018953      0.007427      0.034527
      1.18170      3.57697     15.79875        -0.014900     -0.009711     -0.008764
      1.71820      6.25553     14.79458         0.031567      0.028115      0.126276
      5.94971      5.35816     17.80530        -0.147104      0.113481     -0.233034
      3.52820      6.77091     18.72969        -0.376815      0.155746     -0.612278
      1.01464      1.08523      2.51103         0.002792     -0.016222     -0.013759
      1.95568      2.89529      1.69761         0.007107     -0.015358     -0.005615
      0.94436      5.95778      2.56480         0.010482      0.012196     -0.012250
      2.05618      7.67303      1.65822        -0.000193     -0.016276      0.000703
      5.78160      0.81113      2.52924         0.002052     -0.015190     -0.027972
      6.72430      2.56641      1.67514         0.000003     -0.011973      0.003379
      5.78424      5.68039      2.53562         0.012786      0.019761     -0.011232
      6.77779      7.41649      1.65929         0.003711     -0.018607      0.004223
      5.99772      2.17778     13.05297         0.015363     -0.011940     -0.030106
      0.79599      0.10908     14.51878        -0.007201      0.004739      0.004374
      7.46962      8.32856     16.26606        -0.005949      0.011108      0.004267
      1.46948      2.64275     15.85265        -0.000924      0.009345      0.002344
      1.26856      5.93851     15.59821         0.079385     -0.008543      0.045367
      6.88947      5.24994     18.03871        -0.164001      0.044532     -0.013553
      4.37266      6.29237     18.75333         0.298445     -0.115450      0.126803
      3.34279      6.78035     17.75943         0.026599      0.038551      0.630458
 -----------------------------------------------------------------------------------
    total drift:                                0.104384      0.033655      0.004758


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -847.1947683703 eV

  energy  without entropy=     -847.2063642107  energy(sigma->0) =     -847.19863365
 


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




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



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   0.984   0.501   2.116
    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   0.923   0.470   1.997
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.622   0.965   0.488   2.076
   11        0.627   0.983   0.505   2.115
   12        0.620   0.981   0.515   2.115
   13        0.619   0.975   0.508   2.102
   14        0.621   0.980   0.511   2.113
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.620   0.952   0.476   2.048
   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   2.225
   22        0.619   0.988   0.526   2.134
   23        0.621   0.989   0.524   2.133
   24        0.619   0.946   0.471   2.036
   25        0.629   0.982   0.500   2.112
   26        0.616   0.966   0.502   2.083
   27        0.617   0.981   0.518   2.116
   28        0.601   0.901   0.440   1.942
   29        0.623   0.959   0.477   2.059
   30        0.627   0.975   0.493   2.095
   31        0.624   0.968   0.489   2.081
   32        1.239   2.972   0.009   4.220
   33        1.232   2.999   0.005   4.236
   34        1.235   2.987   0.006   4.227
   35        1.236   2.978   0.006   4.220
   36        1.238   2.973   0.010   4.220
   37        1.234   2.999   0.006   4.239
   38        1.233   2.996   0.005   4.234
   39        1.236   3.000   0.006   4.242
   40        1.235   2.990   0.006   4.230
   41        1.234   2.978   0.005   4.217
   42        1.234   2.991   0.005   4.230
   43        1.238   3.006   0.006   4.250
   44        1.235   2.991   0.006   4.232
   45        1.239   2.970   0.010   4.219
   46        1.230   3.004   0.005   4.240
   47        1.236   2.961   0.006   4.203
   48        1.239   2.972   0.009   4.220
   49        1.232   3.001   0.005   4.238
   50        1.235   2.988   0.006   4.228
   51        1.234   2.986   0.005   4.226
   52        1.238   2.972   0.010   4.220
   53        1.233   3.003   0.005   4.241
   54        1.233   2.993   0.005   4.231
   55        1.241   2.988   0.007   4.235
   56        1.235   2.991   0.006   4.231
   57        1.233   2.998   0.005   4.236
   58        1.234   2.992   0.005   4.231
   59        1.233   2.992   0.005   4.230
   60        1.236   2.989   0.006   4.231
   61        1.233   3.001   0.005   4.239
   62        1.240   2.951   0.006   4.198
   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   2.992   0.007   4.241
   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   4.245
   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        1.238   2.996   0.006   4.240
   75        1.232   3.005   0.005   4.242
   76        1.241   2.955   0.007   4.203
   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   2.975   0.005   4.209
   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        1.233   2.950   0.005   4.188
   87        1.229   3.009   0.004   4.242
   88        1.238   2.960   0.006   4.204
   89        1.233   2.995   0.005   4.233
   90        1.229   2.979   0.004   4.213
   91        1.231   3.008   0.005   4.244
   92        1.240   2.986   0.006   4.232
   93        1.231   3.007   0.005   4.242
   94        1.238   2.972   0.006   4.216
   95        1.232   2.991   0.005   4.228
   96        1.244   2.986   0.010   4.240
   97        1.243   2.956   0.011   4.211
   98        1.245   2.958   0.011   4.214
   99        1.243   2.961   0.011   4.215
  100        1.239   2.960   0.010   4.209
  101        1.251   2.928   0.015   4.194
  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        0.152   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        0.148   0.006   0.000   0.154
  112        0.152   0.006   0.000   0.159
  113        0.148   0.006   0.000   0.154
  114        0.151   0.006   0.000   0.157
  115        0.151   0.006   0.000   0.157
  116        0.157   0.006   0.000   0.163
  117        0.153   0.005   0.000   0.159
--------------------------------------------------
tot         108.13  239.31   16.12  363.55
 

 total amount of memory used by VASP MPI-rank0   426148. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12082. 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):     1060.773
                            User time (sec):      878.692
                          System time (sec):      182.082
                         Elapsed time (sec):     1063.273
  
                   Maximum memory used (kb):      947956.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       318708
                          Major page faults:            0
                 Voluntary context switches:        23855