iterations/neb0_image01_iter30_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  05:30:50
 running on    3 total cores
 distrk:  each k-point on    3 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    3 groups


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


 INCAR:
   SYSTEM = No title
   PREC = Normal
   ENCUT = 400.000
   IBRION = -1
   NSW = 0
   ISIF = 2
   NELMIN = 2
   EDIFF = 1.0e-05
   EDIFFG = -0.02
   VOSKOWN = 1
   NBLOCK = 1
   NWRITE = 1
   NELM = 200
   ALGO = Normal (blocked Davidson)
   ISPIN = 1
   INIWAV = 1
   ISTART = 0
   ICHARG = 2
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   ADDGRID = .FALSE.
   ISMEAR = 1
   SIGMA = 0.2
   LREAL = Auto
   LSCALAPACK = .FALSE.
   RWIGS = 1.11 0.73 0.32
   NPAR = 3

 POTCAR:    PAW_PBE Si 05Jan2001                  
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE Si 05Jan2001                  
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE O 08Apr2002                   
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE H 15Jun2001                   
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 19.84
 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry 
 Optimized for a Real-space Cutoff    1.23 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      7    10.119   159.560    0.56E-04    0.22E-03    0.45E-07
   0      7    10.119   115.863    0.56E-04    0.21E-03    0.45E-07
   1      7    10.119    88.339    0.34E-03    0.49E-03    0.11E-06
   1      7    10.119    48.592    0.33E-03    0.48E-03    0.11E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 24.76
 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry 
 Optimized for a Real-space Cutoff    1.38 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    10.150    20.381    0.22E-03    0.32E-03    0.29E-06
   0      8    10.150    15.268    0.23E-03    0.35E-03    0.30E-06
   1      8    10.150     5.964    0.46E-03    0.53E-03    0.21E-06
   1      8    10.150     5.382    0.38E-03    0.45E-03    0.19E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 34.20
 optimisation between [QCUT,QGAM] = [  9.92, 20.18] = [ 27.55,114.04] Ry 
 Optimized for a Real-space Cutoff    1.26 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8     9.919    19.460    0.50E-03    0.23E-03    0.29E-06
   0      8     9.919    12.209    0.48E-03    0.23E-03    0.28E-06
   1      7     9.919     4.655    0.17E-03    0.75E-03    0.30E-06
  PAW_PBE Si 05Jan2001                  :
 energy of atom  1       EATOM= -103.0669
 kinetic energy error for atom=    0.0012 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.1156 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0098 (will be added to EATOM!!)
 
 
 POSCAR: No title
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.129  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  55 1.63  51 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  0.352  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  0.817  0.655  0.650-  92 1.63  97 1.64  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  0.565  0.515  0.694-  94 1.63  92 1.64  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  0.381  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  0.862  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 1.64
  93  0.521  0.681  0.334-  22 1.62   9 1.62
  94  0.419  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 1.64
  98  0.121  0.367  0.674- 113 0.98  29 1.62
  99  0.176  0.642  0.631- 114 0.97  10 1.63
 100  0.611  0.550  0.760- 115 0.98  31 1.65
 101  0.362  0.695  0.799- 116 0.96 117 0.98
 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  0.615  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 0.98
 116  0.448  0.646  0.800- 101 0.96
 117  0.343  0.696  0.758- 101 0.98
 
  LATTYP: Found a simple tetragonal cell.
 ALAT       =     9.7443200000
 C/A-ratio  =     2.4042395980
  
  Lattice vectors:
  
 A1 = (   9.7443200000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   9.7443200000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  23.4276800000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

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


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


The constrained configuration has the point symmetry C_1 .


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


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

                                     Primitive cell                                     

  volume of cell :    2224.4997

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

  length of vectors
     9.744320000  9.744320000 23.427680000     0.102623888  0.102623888  0.042684551

  position of ions in fractional coordinates (direct lattice)
     0.129125880  0.127357420  0.385736240
     0.374795030  0.121255970  0.306871980
     0.302336730  0.087560110  0.608523510
     0.101505090  0.394800890  0.149396730
     0.094500930  0.379254990  0.462287630
     0.352544350  0.368142890  0.228349920
     0.346069280  0.344209120  0.536018320
     0.129931190  0.628481880  0.381694370
     0.380687870  0.621551870  0.306382490
     0.331883090  0.588381100  0.618586380
     0.114591750  0.893315570  0.146303740
     0.089363040  0.873287100  0.463284370
     0.360695780  0.869046620  0.228215260
     0.347265820  0.838261760  0.539264300
     0.625871170  0.170492830  0.386450170
     0.870542010  0.096205750  0.307921610
     0.814532780  0.121069630  0.616758380
     0.597741670  0.366303200  0.148258790
     0.601094730  0.421982620  0.460705990
     0.847977380  0.344851180  0.229207620
     0.840089400  0.352473650  0.535859440
     0.633249870  0.676118660  0.384866170
     0.876939460  0.601922530  0.304795670
     0.817492260  0.654960530  0.649758090
     0.605048260  0.866828810  0.147321180
     0.591114920  0.922174830  0.462946460
     0.858074970  0.847602800  0.226156010
     0.842982900  0.855066520  0.544402160
     0.965195010  0.385744580  0.651283030
     0.543299040  0.216290250  0.647689680
     0.565216730  0.514931260  0.693833040
     0.072547710  0.014514230  0.103073870
     0.082462280  0.028032950  0.438210170
     0.302433900  0.240054190  0.268136210
     0.297849190  0.185718740  0.551749900
     0.155377600  0.267973470  0.107323060
     0.157147340  0.275867080  0.414711210
     0.419133920  0.488873600  0.267613630
     0.360569090  0.435061370  0.594736270
     0.466145670  0.308220310  0.183813540
     0.449404890  0.374230920  0.480382830
     0.223678930  0.434804240  0.194128540
     0.200150410  0.407146700  0.513050180
     0.268303470  0.069554680  0.356021960
     0.151977470  0.068047280  0.637837260
     0.014977020  0.143995640  0.335854020
     0.897330810  0.229012820  0.658636030
     0.051752090  0.519632810  0.109437080
     0.071863500  0.526388760  0.430994670
     0.309286780  0.741453380  0.267959750
     0.381389240  0.688020850  0.565910560
     0.166765770  0.761914780  0.106381600
     0.145008760  0.777587070  0.411852740
     0.422718310  0.991544910  0.268027310
     0.377951590  0.945136410  0.590997730
     0.477563390  0.808700190  0.185321140
     0.440804600  0.869538620  0.483365540
     0.234484590  0.934279950  0.191899200
     0.188330540  0.861554460  0.519416160
     0.278047300  0.576667420  0.358149440
     0.029693650  0.641605210  0.326713360
     0.916509990  0.533774640  0.679922450
     0.558936860  0.987112910  0.104242560
     0.576514180  0.079560130  0.441229100
     0.818402230  0.194216080  0.256218100
     0.785986190  0.200731600  0.556151740
     0.651463830  0.236125840  0.108005680
     0.659781030  0.323992910  0.409940360
     0.880049050  0.444190060  0.283287380
     0.925937990  0.426778520  0.585736550
     0.976088160  0.328623690  0.185624160
     0.947427580  0.325797120  0.486854530
     0.717237120  0.404613360  0.194278260
     0.707345030  0.434939960  0.514267130
     0.759774050  0.096805540  0.359557990
     0.667609990  0.098952590  0.650325190
     0.509230030  0.185260820  0.337651730
     0.393264540  0.152083220  0.661393260
     0.555169270  0.488305960  0.105449850
     0.588838090  0.578330570  0.437799000
     0.827126940  0.694994720  0.251159150
     0.843176820  0.717345740  0.584786070
     0.655579720  0.735173520  0.107241830
     0.649412750  0.830028500  0.410661540
     0.890537430  0.943917800  0.281303810
     0.887344750  0.977708940  0.593618150
     0.986075910  0.833925820  0.182596780
     0.937623570  0.827905250  0.485738310
     0.727744020  0.908842650  0.191363940
     0.694405400  0.905240830  0.519013180
     0.777189760  0.621330640  0.359507640
     0.668102250  0.581033370  0.646004630
     0.521155360  0.680751250  0.333947090
     0.418645670  0.587132610  0.679800460
     0.570330920  0.346744250  0.688859190
     0.538959870  0.261211490  0.579605970
     0.826996000  0.775979890  0.697958270
     0.121238170  0.367090520  0.674372680
     0.176087110  0.641872310  0.631382570
     0.610728860  0.549621910  0.760154510
     0.362054800  0.694902190  0.799470630
     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
     0.615471040  0.223489700  0.557184800
     0.081731220  0.011182990  0.619728160
     0.766511940  0.854713770  0.694293750
     0.150784150  0.271248760  0.676665710
     0.130123700  0.609442330  0.665760150
     0.707408540  0.538724840  0.770096570
     0.447972690  0.646090160  0.800299830
     0.343226550  0.695751380  0.758239280

  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
   0.30233673  0.08756011  0.60852351
   0.10150509  0.39480089  0.14939673
   0.09450093  0.37925499  0.46228763
   0.35254435  0.36814289  0.22834992
   0.34606928  0.34420912  0.53601832
   0.12993119  0.62848188  0.38169437
   0.38068787  0.62155187  0.30638249
   0.33188309  0.58838110  0.61858638
   0.11459175  0.89331557  0.14630374
   0.08936304  0.87328710  0.46328437
   0.36069578  0.86904662  0.22821526
   0.34726582  0.83826176  0.53926430
   0.62587117  0.17049283  0.38645017
   0.87054201  0.09620575  0.30792161
   0.81453278  0.12106963  0.61675838
   0.59774167  0.36630320  0.14825879
   0.60109473  0.42198262  0.46070599
   0.84797738  0.34485118  0.22920762
   0.84008940  0.35247365  0.53585944
   0.63324987  0.67611866  0.38486617
   0.87693946  0.60192253  0.30479567
   0.81749226  0.65496053  0.64975809
   0.60504826  0.86682881  0.14732118
   0.59111492  0.92217483  0.46294646
   0.85807497  0.84760280  0.22615601
   0.84298290  0.85506652  0.54440216
   0.96519501  0.38574458  0.65128303
   0.54329904  0.21629025  0.64768968
   0.56521673  0.51493126  0.69383304
   0.07254771  0.01451423  0.10307387
   0.08246228  0.02803295  0.43821017
   0.30243390  0.24005419  0.26813621
   0.29784919  0.18571874  0.55174990
   0.15537760  0.26797347  0.10732306
   0.15714734  0.27586708  0.41471121
   0.41913392  0.48887360  0.26761363
   0.36056909  0.43506137  0.59473627
   0.46614567  0.30822031  0.18381354
   0.44940489  0.37423092  0.48038283
   0.22367893  0.43480424  0.19412854
   0.20015041  0.40714670  0.51305018
   0.26830347  0.06955468  0.35602196
   0.15197747  0.06804728  0.63783726
   0.01497702  0.14399564  0.33585402
   0.89733081  0.22901282  0.65863603
   0.05175209  0.51963281  0.10943708
   0.07186350  0.52638876  0.43099467
   0.30928678  0.74145338  0.26795975
   0.38138924  0.68802085  0.56591056
   0.16676577  0.76191478  0.10638160
   0.14500876  0.77758707  0.41185274
   0.42271831  0.99154491  0.26802731
   0.37795159  0.94513641  0.59099773
   0.47756339  0.80870019  0.18532114
   0.44080460  0.86953862  0.48336554
   0.23448459  0.93427995  0.19189920
   0.18833054  0.86155446  0.51941616
   0.27804730  0.57666742  0.35814944
   0.02969365  0.64160521  0.32671336
   0.91650999  0.53377464  0.67992245
   0.55893686  0.98711291  0.10424256
   0.57651418  0.07956013  0.44122910
   0.81840223  0.19421608  0.25621810
   0.78598619  0.20073160  0.55615174
   0.65146383  0.23612584  0.10800568
   0.65978103  0.32399291  0.40994036
   0.88004905  0.44419006  0.28328738
   0.92593799  0.42677852  0.58573655
   0.97608816  0.32862369  0.18562416
   0.94742758  0.32579712  0.48685453
   0.71723712  0.40461336  0.19427826
   0.70734503  0.43493996  0.51426713
   0.75977405  0.09680554  0.35955799
   0.66760999  0.09895259  0.65032519
   0.50923003  0.18526082  0.33765173
   0.39326454  0.15208322  0.66139326
   0.55516927  0.48830596  0.10544985
   0.58883809  0.57833057  0.43779900
   0.82712694  0.69499472  0.25115915
   0.84317682  0.71734574  0.58478607
   0.65557972  0.73517352  0.10724183
   0.64941275  0.83002850  0.41066154
   0.89053743  0.94391780  0.28130381
   0.88734475  0.97770894  0.59361815
   0.98607591  0.83392582  0.18259678
   0.93762357  0.82790525  0.48573831
   0.72774402  0.90884265  0.19136394
   0.69440540  0.90524083  0.51901318
   0.77718976  0.62133064  0.35950764
   0.66810225  0.58103337  0.64600463
   0.52115536  0.68075125  0.33394709
   0.41864567  0.58713261  0.67980046
   0.57033092  0.34674425  0.68885919
   0.53895987  0.26121149  0.57960597
   0.82699600  0.77597989  0.69795827
   0.12123817  0.36709052  0.67437268
   0.17608711  0.64187231  0.63138257
   0.61072886  0.54962191  0.76015451
   0.36205480  0.69490219  0.79947063
   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
   0.61547104  0.22348970  0.55718480
   0.08173122  0.01118299  0.61972816
   0.76651194  0.85471377  0.69429375
   0.15078415  0.27124876  0.67666571
   0.13012370  0.60944233  0.66576015
   0.70740854  0.53872484  0.77009657
   0.44797269  0.64609016  0.80029983
   0.34322655  0.69575138  0.75823928
 
 position of ions in cartesian coordinates  (Angst):
   1.25824390  1.24101145  9.03690520
   3.65212271  1.18155697  7.18929855
   2.94606584  0.85321373 14.25629406
   0.98909808  3.84706621  3.50001878
   0.92084730  3.69558198 10.83032666
   3.43530496  3.58730213  5.34970885
   3.37220981  3.35408381 12.55766568
   1.26609109  6.12412855  8.94221356
   3.70954443  6.05660032  7.17783093
   3.23397503  5.73337372 14.49204376
   1.11661868  8.70475278  3.42755720
   0.87078206  8.50958895 10.85367797
   3.51473510  8.46826836  5.34655408
   3.38386928  8.16829083 12.63371146
   6.09868896  1.66133669  9.05363092
   8.48283992  0.93745961  7.21388894
   7.93706806  1.17974122 14.44921796
   5.82458611  3.56937560  3.47335949
   5.85725940  4.11193368 10.79327251
   8.26296294  3.36034025  5.36980277
   8.18609994  3.43461604 12.55394349
   6.17058937  6.58831658  9.01652147
   8.54517872  5.86532575  7.14065542
   7.96590618  6.38214499 15.22232461
   5.89578386  8.44665731  3.45139346
   5.76001294  8.98596664 10.84576152
   8.36135709  8.25931292  5.29831063
   8.21429513  8.33204179 12.75407960
   9.40516904  3.75881863 15.25805042
   5.29407970  2.10760141 15.17386656
   5.50765269  5.01765498 16.25489843
   0.70692810  0.14143130  2.41478164
   0.80353884  0.27316204 10.26624764
   2.94701270  2.33916484  6.28180932
   2.90233782  1.80970283 12.92622010
   1.51404906  2.61121924  2.51433031
   1.53129397  2.68813710  9.71572152
   4.08417504  4.76374080  6.26956649
   3.51350060  4.23937721 13.93329102
   4.54227258  3.00339733  4.30632479
   4.37914506  3.64662584 11.25425522
   2.17959907  4.23687165  4.54798131
   1.95032964  3.96736773 12.01957544
   2.61443487  0.67776306  8.34076855
   1.48091710  0.66307447 14.94304722
   0.14594088  1.40313959  7.86828051
   8.74387856  2.23157420 15.43031415
   0.50428893  5.06346838  2.56385689
   0.70026094  5.12930052 10.09720521
   3.01378936  7.22495900  6.27767528
   3.71637880  6.70429533 13.25797151
   1.62501903  7.42434143  2.49227408
   1.41301176  7.57705724  9.64875420
   4.11910248  9.66193090  6.27925805
   3.68288124  9.20971162 13.84570570
   4.65353049  7.88023344  4.34164437
   4.29534108  8.47306257 11.32413319
   2.28489288  9.10392280  4.49575305
   1.83515305  8.39526236 12.16871558
   2.70938187  5.61923187  8.39061047
   0.28934443  6.25200648  7.65413605
   8.93076663  5.20127090 15.92900558
   5.44645962  9.61874407  2.44216134
   5.61773865  0.77525937 10.33697416
   7.97477322  1.89250363  6.00259566
   7.65890095  1.95599294 13.02934500
   6.34807203  2.30088575  2.53032251
   6.42911749  3.15709059  9.60395157
   8.57547956  4.32833009  6.63676609
   9.02263607  4.15866647 13.72244846
   9.51131538  3.20221439  4.34874342
   9.23203752  3.17467139 11.40587214
   6.98898801  3.94268206  4.55148891
   6.89259632  4.23819415 12.04808576
   7.40348147  0.94330416  8.42360953
   6.50540538  0.96422570 15.23561045
   4.96210037  1.80524071  7.91039668
   3.83209552  1.48194756 15.49490965
   5.40974702  4.75820953  2.47044534
   5.73782678  5.63543814 10.25661488
   8.05978958  6.77225095  5.88407620
   8.21618475  6.99004644 13.70018092
   6.38817858  7.16376603  2.51242728
   6.32808565  8.08806331  9.62084715
   8.67768169  9.19783710  6.59029564
   8.64657119  9.52710878 13.90709606
   9.60863921  8.12604005  4.27781893
   9.13650411  8.06737369 11.37972169
   7.09137061  8.85605361  4.48321315
   6.76650843  8.82095632 12.15927470
   7.57318572  6.05444458  8.42242995
   6.51020212  5.66177509 15.13438975
   5.07830460  6.63345802  7.82360556
   4.07941738  5.72120803 15.92614764
   5.55748699  3.37878693 16.13837267
   5.25179744  2.54532835 13.57882319
   8.05851366  7.56139636 16.35154300
   1.18138352  3.57704750 15.79898735
   1.71584915  6.25460919 14.79182881
   5.95113745  5.35569177 17.80865661
   3.52797783  6.77134931 18.72974209
   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
   5.99734676  2.17775515 13.05354720
   0.79641516  0.10897063 14.51879302
   7.46913763  8.32860448 16.26569180
   1.46928901  2.64313472 15.85270772
   1.26796697  5.93860109 15.59721575
   6.89321518  5.24950723 18.04157601
   4.36518924  6.29570927 18.74916832
   3.34450934  6.77962409 17.76378722
 


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


 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   426141. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12075. 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         1346
 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) : 0.4231059E+04  (-0.2386330E+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  =     45830.29854537
  -Hartree energ DENC   =    -75935.93395181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.77576904
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =        -0.01100077
  eigenvalues    EBANDS =     -1936.12999263
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4231.05928561 eV

  energy without entropy =     4231.07028638  energy(sigma->0) =     4231.06295254


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




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



 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.4661891E+04  (-0.4558767E+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  =     45830.29854537
  -Hartree energ DENC   =    -75935.93395181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.77576904
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01500843
  eigenvalues    EBANDS =     -6598.04671868
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -430.83143124 eV

  energy without entropy =     -430.84643967  energy(sigma->0) =     -430.83643405


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5126496E+03  (-0.5104476E+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  =     45830.29854537
  -Hartree energ DENC   =    -75935.93395181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.77576904
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01272512
  eigenvalues    EBANDS =     -7110.69406921
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -943.48106508 eV

  energy without entropy =     -943.49379020  energy(sigma->0) =     -943.48530679


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.1220741E+02  (-0.1216192E+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  =     45830.29854537
  -Hartree energ DENC   =    -75935.93395181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.77576904
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01259511
  eigenvalues    EBANDS =     -7122.90135124
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.68847712 eV

  energy without entropy =     -955.70107223  energy(sigma->0) =     -955.69267549


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




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



 eigenvalue-minimisations  :  3201
 total energy-change (2. order) :-0.4015754E+00  (-0.4010361E+00)
 number of electron     559.9999799 magnetization 
 augmentation part       51.8875993 magnetization 

 Broyden mixing:
  rms(total) = 0.81245E+01    rms(broyden)= 0.81189E+01
  rms(prec ) = 0.84362E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45830.29854537
  -Hartree energ DENC   =    -75935.93395181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.77576904
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01256092
  eigenvalues    EBANDS =     -7123.30289249
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -956.09005256 eV

  energy without entropy =     -956.10261348  energy(sigma->0) =     -956.09423953


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) : 0.1080852E+03  (-0.4711851E+02)
 number of electron     559.9999841 magnetization 
 augmentation part       42.2415756 magnetization 

 Broyden mixing:
  rms(total) = 0.37631E+01    rms(broyden)= 0.37608E+01
  rms(prec ) = 0.37958E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1343
  1.1343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45830.29854537
  -Hartree energ DENC   =    -77241.11423474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.76367754
  PAW double counting   =     45910.85098231   -45514.21605860
  entropy T*S    EENTRO =         0.01159582
  eigenvalues    EBANDS =     -5770.31657667
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -848.00489798 eV

  energy without entropy =     -848.01649380  energy(sigma->0) =     -848.00876325


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




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



 eigenvalue-minimisations  :  3543
 total energy-change (2. order) : 0.4650077E+00  (-0.1436922E+01)
 number of electron     559.9999843 magnetization 
 augmentation part       41.5636348 magnetization 

 Broyden mixing:
  rms(total) = 0.14621E+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=   1.2791
  1.2791  1.2791

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45830.29854537
  -Hartree energ DENC   =    -77448.92677956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1810.90783967
  PAW double counting   =     65560.27561775   -65163.30418332
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5573.51969705
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.53989031 eV

  energy without entropy =     -847.55148615  energy(sigma->0) =     -847.54375559


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




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



 eigenvalue-minimisations  :  3165
 total energy-change (2. order) : 0.3345480E+00  (-0.9566539E-01)
 number of electron     559.9999842 magnetization 
 augmentation part       41.7767985 magnetization 

 Broyden mixing:
  rms(total) = 0.59272E+00    rms(broyden)= 0.59270E+00
  rms(prec ) = 0.60994E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5583
  1.0864  1.0864  2.5019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45830.29854537
  -Hartree energ DENC   =    -77545.97799017
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1814.89373724
  PAW double counting   =     75616.10947746   -75219.19153098
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5480.06634801
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.20534227 eV

  energy without entropy =     -847.21693810  energy(sigma->0) =     -847.20920755


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.4352116E-01  (-0.4102772E-01)
 number of electron     559.9999842 magnetization 
 augmentation part       41.7022495 magnetization 

 Broyden mixing:
  rms(total) = 0.85760E-01    rms(broyden)= 0.85716E-01
  rms(prec ) = 0.96141E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5023
  2.5209  1.0377  1.0377  1.4129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45830.29854537
  -Hartree energ DENC   =    -77669.89849344
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.80532393
  PAW double counting   =     83456.75600637   -83060.41178121
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5361.44018894
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.16182111 eV

  energy without entropy =     -847.17341694  energy(sigma->0) =     -847.16568639


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




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



 eigenvalue-minimisations  :  3129
 total energy-change (2. order) :-0.6783869E-02  (-0.7058743E-02)
 number of electron     559.9999842 magnetization 
 augmentation part       41.6589373 magnetization 

 Broyden mixing:
  rms(total) = 0.58789E-01    rms(broyden)= 0.58759E-01
  rms(prec ) = 0.66899E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3873
  2.5549  1.6717  1.0270  1.0270  0.6559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45830.29854537
  -Hartree energ DENC   =    -77692.98405578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.35697552
  PAW double counting   =     83010.16448404   -82613.78416758
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5338.94915337
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.16860498 eV

  energy without entropy =     -847.18020081  energy(sigma->0) =     -847.17247025


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.1949514E-04  (-0.6490237E-03)
 number of electron     559.9999842 magnetization 
 augmentation part       41.6725406 magnetization 

 Broyden mixing:
  rms(total) = 0.33189E-01    rms(broyden)= 0.33186E-01
  rms(prec ) = 0.41909E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4768
  2.5001  2.2574  1.0319  1.0319  1.0197  1.0197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45830.29854537
  -Hartree energ DENC   =    -77703.63443062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.46078696
  PAW double counting   =     82799.27689577   -82402.81486265
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5328.48428715
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.16858548 eV

  energy without entropy =     -847.18018132  energy(sigma->0) =     -847.17245076


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




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



 eigenvalue-minimisations  :  3039
 total energy-change (2. order) :-0.1596991E-02  (-0.6968560E-03)
 number of electron     559.9999842 magnetization 
 augmentation part       41.6730809 magnetization 

 Broyden mixing:
  rms(total) = 0.11657E-01    rms(broyden)= 0.11645E-01
  rms(prec ) = 0.20599E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5044
  2.9540  2.5201  1.1473  1.1473  0.9018  0.9302  0.9302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45830.29854537
  -Hartree energ DENC   =    -77720.41736150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.59983127
  PAW double counting   =     82480.22442950   -82083.69655193
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5311.90784200
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.17018247 eV

  energy without entropy =     -847.18177831  energy(sigma->0) =     -847.17404775


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.3362964E-02  (-0.4240530E-03)
 number of electron     559.9999842 magnetization 
 augmentation part       41.6783008 magnetization 

 Broyden mixing:
  rms(total) = 0.13335E-01    rms(broyden)= 0.13329E-01
  rms(prec ) = 0.17427E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5030
  3.1226  2.5411  1.1514  1.1514  1.1428  1.1428  0.8859  0.8859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45830.29854537
  -Hartree energ DENC   =    -77732.78393959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.66979722
  PAW double counting   =     82384.44264493   -81987.86677156
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5299.66258864
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.17354543 eV

  energy without entropy =     -847.18514127  energy(sigma->0) =     -847.17741071


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




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



 eigenvalue-minimisations  :  3129
 total energy-change (2. order) :-0.3875981E-02  (-0.2770096E-03)
 number of electron     559.9999842 magnetization 
 augmentation part       41.6775510 magnetization 

 Broyden mixing:
  rms(total) = 0.93369E-02    rms(broyden)= 0.93287E-02
  rms(prec ) = 0.12206E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6020
  3.5138  2.4387  2.2274  1.1334  1.1334  0.9009  1.0322  1.0189  1.0189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45830.29854537
  -Hartree energ DENC   =    -77739.89222117
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.69589799
  PAW double counting   =     82432.08662719   -82035.51038889
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5292.58464874
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.17742142 eV

  energy without entropy =     -847.18901726  energy(sigma->0) =     -847.18128670


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




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



 eigenvalue-minimisations  :  3075
 total energy-change (2. order) :-0.4849985E-02  (-0.1229455E-03)
 number of electron     559.9999842 magnetization 
 augmentation part       41.6756441 magnetization 

 Broyden mixing:
  rms(total) = 0.36496E-02    rms(broyden)= 0.36435E-02
  rms(prec ) = 0.53953E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7091
  4.7852  2.7707  2.4850  1.0768  1.0768  1.0851  1.0851  0.9233  0.9233  0.8803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45830.29854537
  -Hartree energ DENC   =    -77748.54066266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.73036583
  PAW double counting   =     82531.17733565   -82134.60826099
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5283.96836143
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.18227140 eV

  energy without entropy =     -847.19386724  energy(sigma->0) =     -847.18613668


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.2153902E-02  (-0.4043556E-04)
 number of electron     559.9999842 magnetization 
 augmentation part       41.6743519 magnetization 

 Broyden mixing:
  rms(total) = 0.36327E-02    rms(broyden)= 0.36314E-02
  rms(prec ) = 0.43037E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7092
  5.3147  2.8251  2.4705  1.0134  1.0134  1.0265  1.0265  1.1475  1.1475  0.8559
  0.9599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45830.29854537
  -Hartree energ DENC   =    -77752.51365072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.73482473
  PAW double counting   =     82545.85582123   -82149.29089656
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5279.99783617
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.18442530 eV

  energy without entropy =     -847.19602114  energy(sigma->0) =     -847.18829058


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




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



 eigenvalue-minimisations  :  3075
 total energy-change (2. order) :-0.1038702E-02  (-0.1855021E-04)
 number of electron     559.9999842 magnetization 
 augmentation part       41.6745055 magnetization 

 Broyden mixing:
  rms(total) = 0.24487E-02    rms(broyden)= 0.24471E-02
  rms(prec ) = 0.29209E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7306
  5.6452  2.8290  2.4563  1.3471  1.3471  1.2975  1.0536  1.0536  0.8807  0.8807
  0.9879  0.9879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45830.29854537
  -Hartree energ DENC   =    -77753.63800329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.73022432
  PAW double counting   =     82531.12015170   -82134.55602166
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5278.86912728
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.18546400 eV

  energy without entropy =     -847.19705984  energy(sigma->0) =     -847.18932928


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




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



 eigenvalue-minimisations  :  2337
 total energy-change (2. order) :-0.7302332E-03  (-0.2639523E-05)
 number of electron     559.9999842 magnetization 
 augmentation part       41.6747304 magnetization 

 Broyden mixing:
  rms(total) = 0.13357E-02    rms(broyden)= 0.13354E-02
  rms(prec ) = 0.17008E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8708
  6.8872  3.2362  2.5344  2.4738  0.9659  0.9659  1.1797  1.1797  0.8685  1.0438
  1.0438  0.9706  0.9706

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45830.29854537
  -Hartree energ DENC   =    -77754.32694736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.72704364
  PAW double counting   =     82520.24399362   -82123.68078771
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5278.17680863
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.18619424 eV

  energy without entropy =     -847.19779008  energy(sigma->0) =     -847.19005952


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




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



 eigenvalue-minimisations  :  2661
 total energy-change (2. order) :-0.5375609E-03  (-0.3898553E-05)
 number of electron     559.9999842 magnetization 
 augmentation part       41.6750956 magnetization 

 Broyden mixing:
  rms(total) = 0.71985E-03    rms(broyden)= 0.71915E-03
  rms(prec ) = 0.86482E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8605
  7.0952  3.4073  2.6185  2.4803  1.2480  1.2480  0.9871  0.9871  1.0297  1.0297
  0.8730  0.8730  1.0853  1.0853

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45830.29854537
  -Hartree energ DENC   =    -77755.02764648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.72434876
  PAW double counting   =     82513.23741944   -82116.67499645
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5277.47316926
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.18673180 eV

  energy without entropy =     -847.19832764  energy(sigma->0) =     -847.19059708


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




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



 eigenvalue-minimisations  :  2697
 total energy-change (2. order) :-0.9539004E-04  (-0.3236003E-05)
 number of electron     559.9999842 magnetization 
 augmentation part       41.6748245 magnetization 

 Broyden mixing:
  rms(total) = 0.69033E-03    rms(broyden)= 0.68916E-03
  rms(prec ) = 0.76404E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8216
  7.3619  3.5374  2.8098  2.4761  1.2626  1.2626  0.9824  0.9824  1.1230  1.1230
  0.8933  0.8933  0.9622  0.8269  0.8269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45830.29854537
  -Hartree energ DENC   =    -77755.16360722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.72726821
  PAW double counting   =     82514.60655832   -82118.04394060
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5277.34041810
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.18682719 eV

  energy without entropy =     -847.19842303  energy(sigma->0) =     -847.19069247


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




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



 eigenvalue-minimisations  :  2004
 total energy-change (2. order) :-0.3278960E-04  (-0.3408262E-06)
 number of electron     559.9999842 magnetization 
 augmentation part       41.6749744 magnetization 

 Broyden mixing:
  rms(total) = 0.59645E-03    rms(broyden)= 0.59641E-03
  rms(prec ) = 0.64354E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8252
  7.4117  3.7475  2.8261  2.4513  1.6058  1.2795  1.2795  1.0557  1.0557  0.8578
  0.8968  0.8968  0.9734  0.9734  0.9458  0.9458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45830.29854537
  -Hartree energ DENC   =    -77755.21297420
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.72694817
  PAW double counting   =     82513.97231421   -82117.40862787
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5277.29183250
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.18685998 eV

  energy without entropy =     -847.19845582  energy(sigma->0) =     -847.19072526


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




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



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.1935986E-04  (-0.2106485E-06)
 number of electron     559.9999842 magnetization 
 augmentation part       41.6750001 magnetization 

 Broyden mixing:
  rms(total) = 0.27299E-03    rms(broyden)= 0.27287E-03
  rms(prec ) = 0.30698E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9028
  7.8271  4.6630  2.9293  2.4909  2.2160  1.2583  1.2583  1.0072  1.0072  1.0278
  1.0278  0.8685  0.8685  0.9881  0.9881  0.9608  0.9608

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45830.29854537
  -Hartree energ DENC   =    -77755.25172185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.72756204
  PAW double counting   =     82516.15961470   -82119.59537582
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5277.25427060
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.18687934 eV

  energy without entropy =     -847.19847518  energy(sigma->0) =     -847.19074462


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




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



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.8122319E-05  (-0.1578910E-06)
 number of electron     559.9999842 magnetization 
 augmentation part       41.6750001 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45830.29854537
  -Hartree energ DENC   =    -77755.31040462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.72813164
  PAW double counting   =     82516.71320108   -82120.14869577
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5277.19643199
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.18688746 eV

  energy without entropy =     -847.19848330  energy(sigma->0) =     -847.19075274


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




 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 -90.3082       2 -90.2990       3 -90.2541       4 -89.9461       5 -90.0641
       6 -90.2165       7 -90.4310       8 -90.1801       9 -90.2393      10 -90.2613
      11 -89.9169      12 -90.4430      13 -90.2034      14 -90.3775      15 -90.4600
      16 -90.2797      17 -91.1991      18 -89.9622      19 -90.4026      20 -90.1879
      21 -90.4740      22 -90.2438      23 -90.1699      24 -90.6501      25 -89.9396
      26 -90.5897      27 -90.1812      28 -91.1978      29 -90.7914      30 -90.6994
      31 -90.5289      32 -75.4306      33 -76.3149      34 -76.1488      35 -76.0111
      36 -76.4460      37 -76.1238      38 -76.1402      39 -75.9478      40 -76.0557
      41 -76.2459      42 -76.0635      43 -75.7098      44 -76.1964      45 -76.3176
      46 -76.1957      47 -76.7505      48 -75.4602      49 -75.9686      50 -76.0994
      51 -76.1809      52 -76.4102      53 -76.2140      54 -76.1568      55 -76.2310
      56 -76.0425      57 -76.3598      58 -76.0425      59 -76.3770      60 -76.1181
      61 -76.0702      62 -76.5172      63 -75.4625      64 -76.5207      65 -76.1306
      66 -76.9407      67 -76.5012      68 -76.4343      69 -76.1139      70 -76.6026
      71 -76.0658      72 -76.3740      73 -76.0509      74 -76.5485      75 -76.2743
      76 -76.8011      77 -76.2914      78 -76.4047      79 -75.4894      80 -76.1139
      81 -76.0847      82 -76.5208      83 -76.4819      84 -76.2484      85 -76.1571
      86 -76.9488      87 -76.0406      88 -76.5378      89 -76.0326      90 -76.4947
      91 -76.1786      92 -76.2949      93 -76.1887      94 -76.4027      95 -76.6042
      96 -76.6000      97 -76.3012      98 -76.4009      99 -76.0732     100 -76.4046
     101 -74.7595     102 -38.9183     103 -40.6547     104 -38.9538     105 -40.6026
     106 -38.9357     107 -40.7065     108 -38.9646     109 -40.6837     110 -40.5065
     111 -40.3238     112 -40.5732     113 -40.2928     114 -40.1821     115 -40.6089
     116 -38.8241     117 -38.6920
 
 
 
 E-fermi :  -1.2622     XC(G=0):  -6.1512     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4508      2.00000
      2     -21.8816      2.00000
      3     -21.8709      2.00000
      4     -21.7365      2.00000
      5     -21.6396      2.00000
      6     -21.6164      2.00000
      7     -21.5654      2.00000
      8     -21.4798      2.00000
      9     -21.4525      2.00000
     10     -21.4089      2.00000
     11     -21.3838      2.00000
     12     -21.3603      2.00000
     13     -21.2993      2.00000
     14     -21.2414      2.00000
     15     -21.1319      2.00000
     16     -21.1034      2.00000
     17     -21.0982      2.00000
     18     -21.0828      2.00000
     19     -21.0380      2.00000
     20     -21.0194      2.00000
     21     -20.9566      2.00000
     22     -20.8835      2.00000
     23     -20.8742      2.00000
     24     -20.7846      2.00000
     25     -20.7720      2.00000
     26     -20.7260      2.00000
     27     -20.6432      2.00000
     28     -20.5752      2.00000
     29     -20.5490      2.00000
     30     -20.5102      2.00000
     31     -20.4386      2.00000
     32     -20.4169      2.00000
     33     -20.3946      2.00000
     34     -20.3678      2.00000
     35     -20.3359      2.00000
     36     -20.3261      2.00000
     37     -20.3076      2.00000
     38     -20.2642      2.00000
     39     -20.2157      2.00000
     40     -20.1603      2.00000
     41     -20.1459      2.00000
     42     -20.1325      2.00000
     43     -20.1284      2.00000
     44     -20.0806      2.00000
     45     -20.0704      2.00000
     46     -20.0371      2.00000
     47     -20.0051      2.00000
     48     -19.9794      2.00000
     49     -19.9623      2.00000
     50     -19.9516      2.00000
     51     -19.9296      2.00000
     52     -19.9063      2.00000
     53     -19.8866      2.00000
     54     -19.8601      2.00000
     55     -19.8529      2.00000
     56     -19.8116      2.00000
     57     -19.8048      2.00000
     58     -19.7775      2.00000
     59     -19.7635      2.00000
     60     -19.7366      2.00000
     61     -19.7303      2.00000
     62     -19.6914      2.00000
     63     -19.6895      2.00000
     64     -19.6765      2.00000
     65     -19.6541      2.00000
     66     -19.6467      2.00000
     67     -19.5704      2.00000
     68     -19.5389      2.00000
     69     -19.5098      2.00000
     70     -19.4779      2.00000
     71     -11.7213      2.00000
     72     -11.2921      2.00000
     73     -11.1719      2.00000
     74     -10.9845      2.00000
     75     -10.9402      2.00000
     76     -10.9133      2.00000
     77     -10.8829      2.00000
     78     -10.7803      2.00000
     79     -10.7674      2.00000
     80     -10.7423      2.00000
     81     -10.5005      2.00000
     82     -10.1079      2.00000
     83     -10.0022      2.00000
     84      -9.9836      2.00000
     85      -9.9668      2.00000
     86      -9.9516      2.00000
     87      -9.9381      2.00000
     88      -9.8778      2.00000
     89      -9.8631      2.00000
     90      -9.7255      2.00000
     91      -9.6515      2.00000
     92      -9.5299      2.00000
     93      -9.1528      2.00000
     94      -9.0774      2.00000
     95      -8.9655      2.00000
     96      -8.9328      2.00000
     97      -8.8638      2.00000
     98      -8.8286      2.00000
     99      -8.8122      2.00000
    100      -8.7475      2.00000
    101      -8.7256      2.00000
    102      -8.6408      2.00000
    103      -8.5938      2.00000
    104      -8.5185      2.00000
    105      -8.4684      2.00000
    106      -8.3923      2.00000
    107      -8.3057      2.00000
    108      -8.2460      2.00000
    109      -8.1611      2.00000
    110      -8.1285      2.00000
    111      -8.1150      2.00000
    112      -8.0392      2.00000
    113      -8.0220      2.00000
    114      -7.9903      2.00000
    115      -7.9812      2.00000
    116      -7.9690      2.00000
    117      -7.9438      2.00000
    118      -7.9200      2.00000
    119      -7.8894      2.00000
    120      -7.8823      2.00000
    121      -7.8690      2.00000
    122      -7.8401      2.00000
    123      -7.8129      2.00000
    124      -7.7820      2.00000
    125      -7.7311      2.00000
    126      -7.6950      2.00000
    127      -7.6801      2.00000
    128      -7.6400      2.00000
    129      -7.6038      2.00000
    130      -7.5471      2.00000
    131      -7.5355      2.00000
    132      -7.4805      2.00000
    133      -7.4725      2.00000
    134      -7.4483      2.00000
    135      -7.4194      2.00000
    136      -7.3681      2.00000
    137      -7.2744      2.00000
    138      -7.2477      2.00000
    139      -7.1640      2.00000
    140      -7.1380      2.00000
    141      -6.9493      2.00000
    142      -6.6741      2.00000
    143      -6.2439      2.00000
    144      -6.0195      2.00000
    145      -5.9601      2.00000
    146      -5.8142      2.00000
    147      -5.7467      2.00000
    148      -5.7459      2.00000
    149      -5.6910      2.00000
    150      -5.6639      2.00000
    151      -5.6284      2.00000
    152      -5.6167      2.00000
    153      -5.5639      2.00000
    154      -5.5215      2.00000
    155      -5.5071      2.00000
    156      -5.4739      2.00000
    157      -5.4521      2.00000
    158      -5.4424      2.00000
    159      -5.3948      2.00000
    160      -5.3881      2.00000
    161      -5.3809      2.00000
    162      -5.3646      2.00000
    163      -5.3507      2.00000
    164      -5.3128      2.00000
    165      -5.2465      2.00000
    166      -5.2392      2.00000
    167      -5.2072      2.00000
    168      -5.1778      2.00000
    169      -5.1027      2.00000
    170      -5.0631      2.00000
    171      -5.0489      2.00000
    172      -5.0366      2.00000
    173      -5.0203      2.00000
    174      -4.9980      2.00000
    175      -4.9819      2.00000
    176      -4.9401      2.00000
    177      -4.9168      2.00000
    178      -4.9013      2.00000
    179      -4.8673      2.00000
    180      -4.8553      2.00000
    181      -4.8339      2.00000
    182      -4.8239      2.00000
    183      -4.8029      2.00000
    184      -4.7955      2.00000
    185      -4.7395      2.00000
    186      -4.7305      2.00000
    187      -4.7027      2.00000
    188      -4.6974      2.00000
    189      -4.6857      2.00000
    190      -4.6673      2.00000
    191      -4.6347      2.00000
    192      -4.6036      2.00000
    193      -4.5829      2.00000
    194      -4.5812      2.00000
    195      -4.5326      2.00000
    196      -4.5086      2.00000
    197      -4.4956      2.00000
    198      -4.4611      2.00000
    199      -4.4448      2.00000
    200      -4.4300      2.00000
    201      -4.3999      2.00000
    202      -4.3908      2.00000
    203      -4.3528      2.00000
    204      -4.3360      2.00000
    205      -4.3191      2.00000
    206      -4.2924      2.00000
    207      -4.2803      2.00000
    208      -4.2545      2.00000
    209      -4.2448      2.00000
    210      -4.2160      2.00000
    211      -4.1887      2.00000
    212      -4.1647      2.00000
    213      -4.1340      2.00000
    214      -4.1097      2.00000
    215      -4.0811      2.00000
    216      -4.0500      2.00000
    217      -4.0215      2.00000
    218      -3.9737      2.00000
    219      -3.9681      2.00000
    220      -3.9396      2.00000
    221      -3.9133      2.00000
    222      -3.9026      2.00000
    223      -3.8635      2.00000
    224      -3.8581      2.00000
    225      -3.8462      2.00000
    226      -3.8254      2.00000
    227      -3.8050      2.00000
    228      -3.7795      2.00000
    229      -3.7435      2.00000
    230      -3.7323      2.00000
    231      -3.7093      2.00000
    232      -3.6958      2.00000
    233      -3.6695      2.00000
    234      -3.6560      2.00000
    235      -3.6073      2.00000
    236      -3.6017      2.00000
    237      -3.5754      2.00000
    238      -3.5596      2.00000
    239      -3.5392      2.00000
    240      -3.4959      2.00000
    241      -3.4754      2.00000
    242      -3.4638      2.00000
    243      -3.4312      2.00000
    244      -3.4197      2.00000
    245      -3.3988      2.00000
    246      -3.3816      2.00000
    247      -3.3594      2.00000
    248      -3.3430      2.00000
    249      -3.3096      2.00000
    250      -3.3076      2.00000
    251      -3.2779      2.00000
    252      -3.2524      2.00000
    253      -3.2376      2.00000
    254      -3.2161      2.00000
    255      -3.1959      2.00000
    256      -3.1705      2.00000
    257      -3.1484      2.00000
    258      -3.1337      2.00000
    259      -3.1006      2.00000
    260      -3.0771      2.00000
    261      -3.0757      2.00000
    262      -3.0527      2.00000
    263      -3.0306      2.00000
    264      -3.0103      2.00000
    265      -2.9984      2.00000
    266      -2.9845      2.00000
    267      -2.9668      2.00000
    268      -2.9471      2.00000
    269      -2.8690      2.00000
    270      -2.8412      2.00000
    271      -2.8069      2.00000
    272      -2.7516      2.00000
    273      -2.7182      2.00000
    274      -2.6900      2.00000
    275      -2.6557      2.00000
    276      -2.5541      2.00000
    277      -2.4960      2.00000
    278      -2.4613      2.00000
    279      -2.4181      2.00000
    280      -1.4306      1.99995
    281       2.5419     -0.00000
    282       3.1404     -0.00000
    283       3.6246     -0.00000
    284       4.0017     -0.00000
    285       4.3691      0.00000
    286       4.4710      0.00000
    287       4.5013      0.00000
    288       4.5628      0.00000
    289       4.6089      0.00000
    290       4.8003      0.00000
    291       4.8372      0.00000
    292       5.0883      0.00000
    293       5.1624      0.00000
    294       5.1953      0.00000
    295       5.2400      0.00000
    296       5.2908      0.00000
    297       5.3604      0.00000
    298       5.3756      0.00000
    299       5.4384      0.00000
    300       5.4814      0.00000
    301       5.5880      0.00000
    302       5.6304      0.00000
    303       5.7099      0.00000
    304       5.7120      0.00000
    305       5.8508      0.00000
    306       5.9084      0.00000
    307       5.9773      0.00000
    308       6.0262      0.00000
    309       6.0796      0.00000
    310       6.1103      0.00000
    311       6.1892      0.00000
    312       6.2246      0.00000
    313       6.2519      0.00000
    314       6.2582      0.00000
    315       6.3384      0.00000
    316       6.3516      0.00000
    317       6.3684      0.00000
    318       6.4132      0.00000
    319       6.4502      0.00000
    320       6.5167      0.00000
    321       6.5463      0.00000
    322       6.5614      0.00000
    323       6.5652      0.00000
    324       6.5887      0.00000
    325       6.6333      0.00000
    326       6.6503      0.00000
    327       6.6621      0.00000
    328       6.7514      0.00000
    329       6.7651      0.00000
    330       6.8047      0.00000
    331       6.8247      0.00000
    332       6.8383      0.00000
    333       6.8524      0.00000
    334       6.8770      0.00000
    335       6.8857      0.00000
    336       6.9250      0.00000
    337       6.9855      0.00000
    338       7.0027      0.00000
    339       7.0459      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4334      2.00000
      2     -21.9567      2.00000
      3     -21.8044      2.00000
      4     -21.6985      2.00000
      5     -21.6925      2.00000
      6     -21.5936      2.00000
      7     -21.5491      2.00000
      8     -21.5090      2.00000
      9     -21.4288      2.00000
     10     -21.3833      2.00000
     11     -21.3541      2.00000
     12     -21.3138      2.00000
     13     -21.2956      2.00000
     14     -21.2856      2.00000
     15     -21.2565      2.00000
     16     -21.2349      2.00000
     17     -21.1990      2.00000
     18     -21.1777      2.00000
     19     -20.9759      2.00000
     20     -20.9649      2.00000
     21     -20.8536      2.00000
     22     -20.8230      2.00000
     23     -20.8023      2.00000
     24     -20.7783      2.00000
     25     -20.7032      2.00000
     26     -20.6786      2.00000
     27     -20.6457      2.00000
     28     -20.6038      2.00000
     29     -20.5882      2.00000
     30     -20.5249      2.00000
     31     -20.4580      2.00000
     32     -20.4280      2.00000
     33     -20.4118      2.00000
     34     -20.3525      2.00000
     35     -20.3135      2.00000
     36     -20.2934      2.00000
     37     -20.2426      2.00000
     38     -20.2334      2.00000
     39     -20.2116      2.00000
     40     -20.1979      2.00000
     41     -20.1818      2.00000
     42     -20.1351      2.00000
     43     -20.0981      2.00000
     44     -20.0817      2.00000
     45     -20.0365      2.00000
     46     -20.0222      2.00000
     47     -20.0130      2.00000
     48     -19.9875      2.00000
     49     -19.9732      2.00000
     50     -19.9634      2.00000
     51     -19.9292      2.00000
     52     -19.9175      2.00000
     53     -19.8911      2.00000
     54     -19.8747      2.00000
     55     -19.8529      2.00000
     56     -19.8210      2.00000
     57     -19.8128      2.00000
     58     -19.7704      2.00000
     59     -19.7565      2.00000
     60     -19.7458      2.00000
     61     -19.7341      2.00000
     62     -19.7286      2.00000
     63     -19.7213      2.00000
     64     -19.6911      2.00000
     65     -19.6632      2.00000
     66     -19.6422      2.00000
     67     -19.5613      2.00000
     68     -19.5377      2.00000
     69     -19.5098      2.00000
     70     -19.4779      2.00000
     71     -11.5086      2.00000
     72     -11.3864      2.00000
     73     -11.2121      2.00000
     74     -11.0755      2.00000
     75     -10.9922      2.00000
     76     -10.9125      2.00000
     77     -10.7022      2.00000
     78     -10.6531      2.00000
     79     -10.6033      2.00000
     80     -10.5810      2.00000
     81     -10.5714      2.00000
     82     -10.5135      2.00000
     83     -10.4258      2.00000
     84     -10.3509      2.00000
     85     -10.0253      2.00000
     86      -9.9572      2.00000
     87      -9.8740      2.00000
     88      -9.7766      2.00000
     89      -9.6414      2.00000
     90      -9.3345      2.00000
     91      -9.2692      2.00000
     92      -9.2181      2.00000
     93      -9.1846      2.00000
     94      -9.1634      2.00000
     95      -9.1485      2.00000
     96      -9.1132      2.00000
     97      -9.0752      2.00000
     98      -8.9465      2.00000
     99      -8.8056      2.00000
    100      -8.7788      2.00000
    101      -8.7329      2.00000
    102      -8.6713      2.00000
    103      -8.5987      2.00000
    104      -8.5405      2.00000
    105      -8.4745      2.00000
    106      -8.3569      2.00000
    107      -8.2481      2.00000
    108      -8.2459      2.00000
    109      -8.1496      2.00000
    110      -8.1038      2.00000
    111      -8.0785      2.00000
    112      -8.0293      2.00000
    113      -8.0259      2.00000
    114      -8.0165      2.00000
    115      -7.9936      2.00000
    116      -7.9566      2.00000
    117      -7.9244      2.00000
    118      -7.9113      2.00000
    119      -7.8744      2.00000
    120      -7.8589      2.00000
    121      -7.8302      2.00000
    122      -7.8063      2.00000
    123      -7.7771      2.00000
    124      -7.7439      2.00000
    125      -7.7335      2.00000
    126      -7.7145      2.00000
    127      -7.6984      2.00000
    128      -7.6619      2.00000
    129      -7.6401      2.00000
    130      -7.5684      2.00000
    131      -7.5630      2.00000
    132      -7.5054      2.00000
    133      -7.4687      2.00000
    134      -7.4555      2.00000
    135      -7.4289      2.00000
    136      -7.4099      2.00000
    137      -7.3299      2.00000
    138      -7.2121      2.00000
    139      -7.1397      2.00000
    140      -7.1361      2.00000
    141      -6.9362      2.00000
    142      -6.7129      2.00000
    143      -6.1709      2.00000
    144      -6.0379      2.00000
    145      -5.9451      2.00000
    146      -5.8370      2.00000
    147      -5.7694      2.00000
    148      -5.7212      2.00000
    149      -5.6966      2.00000
    150      -5.6815      2.00000
    151      -5.6520      2.00000
    152      -5.6229      2.00000
    153      -5.5622      2.00000
    154      -5.5382      2.00000
    155      -5.5134      2.00000
    156      -5.4704      2.00000
    157      -5.4392      2.00000
    158      -5.3845      2.00000
    159      -5.3546      2.00000
    160      -5.3470      2.00000
    161      -5.3274      2.00000
    162      -5.3190      2.00000
    163      -5.2898      2.00000
    164      -5.2489      2.00000
    165      -5.2448      2.00000
    166      -5.2089      2.00000
    167      -5.1876      2.00000
    168      -5.1729      2.00000
    169      -5.1363      2.00000
    170      -5.1214      2.00000
    171      -5.1189      2.00000
    172      -5.0691      2.00000
    173      -5.0563      2.00000
    174      -5.0457      2.00000
    175      -5.0060      2.00000
    176      -4.9960      2.00000
    177      -4.9791      2.00000
    178      -4.9534      2.00000
    179      -4.9236      2.00000
    180      -4.8762      2.00000
    181      -4.8399      2.00000
    182      -4.8298      2.00000
    183      -4.8100      2.00000
    184      -4.7654      2.00000
    185      -4.7508      2.00000
    186      -4.7367      2.00000
    187      -4.6842      2.00000
    188      -4.6769      2.00000
    189      -4.6472      2.00000
    190      -4.6252      2.00000
    191      -4.6018      2.00000
    192      -4.5804      2.00000
    193      -4.5366      2.00000
    194      -4.5189      2.00000
    195      -4.5092      2.00000
    196      -4.4926      2.00000
    197      -4.4828      2.00000
    198      -4.4656      2.00000
    199      -4.4421      2.00000
    200      -4.4290      2.00000
    201      -4.3901      2.00000
    202      -4.3639      2.00000
    203      -4.3596      2.00000
    204      -4.3372      2.00000
    205      -4.3019      2.00000
    206      -4.2864      2.00000
    207      -4.2640      2.00000
    208      -4.2318      2.00000
    209      -4.2293      2.00000
    210      -4.2163      2.00000
    211      -4.1639      2.00000
    212      -4.1539      2.00000
    213      -4.1287      2.00000
    214      -4.1114      2.00000
    215      -4.0849      2.00000
    216      -4.0728      2.00000
    217      -4.0598      2.00000
    218      -4.0529      2.00000
    219      -3.9772      2.00000
    220      -3.9538      2.00000
    221      -3.9107      2.00000
    222      -3.8751      2.00000
    223      -3.8601      2.00000
    224      -3.8559      2.00000
    225      -3.8391      2.00000
    226      -3.8235      2.00000
    227      -3.8165      2.00000
    228      -3.8116      2.00000
    229      -3.7828      2.00000
    230      -3.7366      2.00000
    231      -3.7318      2.00000
    232      -3.7158      2.00000
    233      -3.6753      2.00000
    234      -3.6714      2.00000
    235      -3.6538      2.00000
    236      -3.6237      2.00000
    237      -3.5996      2.00000
    238      -3.5663      2.00000
    239      -3.5391      2.00000
    240      -3.5229      2.00000
    241      -3.4917      2.00000
    242      -3.4585      2.00000
    243      -3.4335      2.00000
    244      -3.3875      2.00000
    245      -3.3819      2.00000
    246      -3.3585      2.00000
    247      -3.3445      2.00000
    248      -3.3293      2.00000
    249      -3.3054      2.00000
    250      -3.2933      2.00000
    251      -3.2740      2.00000
    252      -3.2566      2.00000
    253      -3.2344      2.00000
    254      -3.2091      2.00000
    255      -3.1737      2.00000
    256      -3.1674      2.00000
    257      -3.1333      2.00000
    258      -3.1109      2.00000
    259      -3.0887      2.00000
    260      -3.0781      2.00000
    261      -3.0687      2.00000
    262      -3.0537      2.00000
    263      -3.0414      2.00000
    264      -3.0097      2.00000
    265      -2.9892      2.00000
    266      -2.9796      2.00000
    267      -2.9578      2.00000
    268      -2.9238      2.00000
    269      -2.8798      2.00000
    270      -2.8757      2.00000
    271      -2.8080      2.00000
    272      -2.7881      2.00000
    273      -2.7338      2.00000
    274      -2.6560      2.00000
    275      -2.6259      2.00000
    276      -2.5780      2.00000
    277      -2.5082      2.00000
    278      -2.4674      2.00000
    279      -2.4585      2.00000
    280      -1.4304      1.99956
    281       2.8319     -0.00000
    282       3.5591     -0.00000
    283       3.6650     -0.00000
    284       3.7214     -0.00000
    285       3.9734     -0.00000
    286       4.1752      0.00000
    287       4.3306      0.00000
    288       4.7497      0.00000
    289       4.7610      0.00000
    290       4.7746      0.00000
    291       4.8331      0.00000
    292       4.8571      0.00000
    293       4.9142      0.00000
    294       5.0856      0.00000
    295       5.1476      0.00000
    296       5.3008      0.00000
    297       5.3664      0.00000
    298       5.4445      0.00000
    299       5.5520      0.00000
    300       5.6271      0.00000
    301       5.6736      0.00000
    302       5.7275      0.00000
    303       5.7710      0.00000
    304       5.7833      0.00000
    305       5.8086      0.00000
    306       5.8882      0.00000
    307       5.9893      0.00000
    308       6.0674      0.00000
    309       6.0973      0.00000
    310       6.1330      0.00000
    311       6.1534      0.00000
    312       6.1804      0.00000
    313       6.2497      0.00000
    314       6.2893      0.00000
    315       6.3004      0.00000
    316       6.3649      0.00000
    317       6.4132      0.00000
    318       6.4373      0.00000
    319       6.5132      0.00000
    320       6.5303      0.00000
    321       6.5515      0.00000
    322       6.5952      0.00000
    323       6.6277      0.00000
    324       6.6505      0.00000
    325       6.6626      0.00000
    326       6.7130      0.00000
    327       6.7432      0.00000
    328       6.7586      0.00000
    329       6.7897      0.00000
    330       6.8101      0.00000
    331       6.8281      0.00000
    332       6.8566      0.00000
    333       6.8699      0.00000
    334       6.9043      0.00000
    335       6.9279      0.00000
    336       6.9411      0.00000
    337       6.9680      0.00000
    338       7.0065      0.00000
    339       7.0636      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.4392      2.00000
      2     -21.8860      2.00000
      3     -21.8365      2.00000
      4     -21.7509      2.00000
      5     -21.7105      2.00000
      6     -21.5697      2.00000
      7     -21.5462      2.00000
      8     -21.4916      2.00000
      9     -21.4540      2.00000
     10     -21.3641      2.00000
     11     -21.3596      2.00000
     12     -21.3367      2.00000
     13     -21.2903      2.00000
     14     -21.2859      2.00000
     15     -21.2542      2.00000
     16     -21.2245      2.00000
     17     -21.1983      2.00000
     18     -21.0969      2.00000
     19     -20.9972      2.00000
     20     -20.9773      2.00000
     21     -20.8955      2.00000
     22     -20.8710      2.00000
     23     -20.7918      2.00000
     24     -20.7588      2.00000
     25     -20.7229      2.00000
     26     -20.6926      2.00000
     27     -20.6338      2.00000
     28     -20.5855      2.00000
     29     -20.5705      2.00000
     30     -20.5357      2.00000
     31     -20.4687      2.00000
     32     -20.4425      2.00000
     33     -20.4025      2.00000
     34     -20.3659      2.00000
     35     -20.3199      2.00000
     36     -20.2854      2.00000
     37     -20.2389      2.00000
     38     -20.2301      2.00000
     39     -20.2197      2.00000
     40     -20.2066      2.00000
     41     -20.1753      2.00000
     42     -20.1295      2.00000
     43     -20.0917      2.00000
     44     -20.0462      2.00000
     45     -20.0418      2.00000
     46     -20.0266      2.00000
     47     -20.0026      2.00000
     48     -19.9732      2.00000
     49     -19.9460      2.00000
     50     -19.9419      2.00000
     51     -19.9116      2.00000
     52     -19.9001      2.00000
     53     -19.8856      2.00000
     54     -19.8688      2.00000
     55     -19.8472      2.00000
     56     -19.8448      2.00000
     57     -19.8258      2.00000
     58     -19.7868      2.00000
     59     -19.7753      2.00000
     60     -19.7685      2.00000
     61     -19.7621      2.00000
     62     -19.7450      2.00000
     63     -19.6829      2.00000
     64     -19.6594      2.00000
     65     -19.6443      2.00000
     66     -19.6217      2.00000
     67     -19.6123      2.00000
     68     -19.5832      2.00000
     69     -19.4993      2.00000
     70     -19.4768      2.00000
     71     -11.5413      2.00000
     72     -11.4388      2.00000
     73     -11.2161      2.00000
     74     -11.0520      2.00000
     75     -10.8892      2.00000
     76     -10.8711      2.00000
     77     -10.7471      2.00000
     78     -10.6664      2.00000
     79     -10.6003      2.00000
     80     -10.5261      2.00000
     81     -10.5161      2.00000
     82     -10.5022      2.00000
     83     -10.4726      2.00000
     84     -10.4536      2.00000
     85      -9.9954      2.00000
     86      -9.9412      2.00000
     87      -9.9115      2.00000
     88      -9.8567      2.00000
     89      -9.4203      2.00000
     90      -9.3421      2.00000
     91      -9.3249      2.00000
     92      -9.2645      2.00000
     93      -9.2156      2.00000
     94      -9.1898      2.00000
     95      -9.1261      2.00000
     96      -9.1058      2.00000
     97      -9.0883      2.00000
     98      -8.9089      2.00000
     99      -8.8579      2.00000
    100      -8.7128      2.00000
    101      -8.6170      2.00000
    102      -8.5574      2.00000
    103      -8.4729      2.00000
    104      -8.4595      2.00000
    105      -8.4221      2.00000
    106      -8.3918      2.00000
    107      -8.3698      2.00000
    108      -8.3590      2.00000
    109      -8.3077      2.00000
    110      -8.2189      2.00000
    111      -8.1723      2.00000
    112      -8.1325      2.00000
    113      -8.0723      2.00000
    114      -8.0196      2.00000
    115      -7.9783      2.00000
    116      -7.9526      2.00000
    117      -7.9244      2.00000
    118      -7.8756      2.00000
    119      -7.8526      2.00000
    120      -7.8361      2.00000
    121      -7.8216      2.00000
    122      -7.7940      2.00000
    123      -7.7676      2.00000
    124      -7.7483      2.00000
    125      -7.7266      2.00000
    126      -7.7193      2.00000
    127      -7.6791      2.00000
    128      -7.6459      2.00000
    129      -7.6099      2.00000
    130      -7.6035      2.00000
    131      -7.5837      2.00000
    132      -7.5147      2.00000
    133      -7.4934      2.00000
    134      -7.4559      2.00000
    135      -7.3845      2.00000
    136      -7.3684      2.00000
    137      -7.3507      2.00000
    138      -7.2381      2.00000
    139      -7.1625      2.00000
    140      -7.1388      2.00000
    141      -6.9606      2.00000
    142      -6.6677      2.00000
    143      -6.1953      2.00000
    144      -6.0383      2.00000
    145      -5.9521      2.00000
    146      -5.8859      2.00000
    147      -5.7601      2.00000
    148      -5.6791      2.00000
    149      -5.6470      2.00000
    150      -5.6009      2.00000
    151      -5.5920      2.00000
    152      -5.5687      2.00000
    153      -5.5483      2.00000
    154      -5.5371      2.00000
    155      -5.5027      2.00000
    156      -5.4737      2.00000
    157      -5.4523      2.00000
    158      -5.4189      2.00000
    159      -5.4017      2.00000
    160      -5.3830      2.00000
    161      -5.3508      2.00000
    162      -5.3210      2.00000
    163      -5.3006      2.00000
    164      -5.2497      2.00000
    165      -5.2094      2.00000
    166      -5.1813      2.00000
    167      -5.1722      2.00000
    168      -5.1502      2.00000
    169      -5.1343      2.00000
    170      -5.1073      2.00000
    171      -5.0791      2.00000
    172      -5.0635      2.00000
    173      -5.0389      2.00000
    174      -5.0158      2.00000
    175      -4.9978      2.00000
    176      -4.9634      2.00000
    177      -4.9431      2.00000
    178      -4.9248      2.00000
    179      -4.9018      2.00000
    180      -4.8599      2.00000
    181      -4.8458      2.00000
    182      -4.8111      2.00000
    183      -4.8041      2.00000
    184      -4.7767      2.00000
    185      -4.7616      2.00000
    186      -4.7476      2.00000
    187      -4.7258      2.00000
    188      -4.6892      2.00000
    189      -4.6816      2.00000
    190      -4.6715      2.00000
    191      -4.6417      2.00000
    192      -4.6321      2.00000
    193      -4.5945      2.00000
    194      -4.5736      2.00000
    195      -4.5479      2.00000
    196      -4.5174      2.00000
    197      -4.4905      2.00000
    198      -4.4666      2.00000
    199      -4.4478      2.00000
    200      -4.4120      2.00000
    201      -4.3791      2.00000
    202      -4.3558      2.00000
    203      -4.3385      2.00000
    204      -4.3204      2.00000
    205      -4.2855      2.00000
    206      -4.2620      2.00000
    207      -4.2381      2.00000
    208      -4.2096      2.00000
    209      -4.1990      2.00000
    210      -4.1614      2.00000
    211      -4.1510      2.00000
    212      -4.1292      2.00000
    213      -4.1238      2.00000
    214      -4.0955      2.00000
    215      -4.0685      2.00000
    216      -4.0586      2.00000
    217      -4.0390      2.00000
    218      -4.0140      2.00000
    219      -4.0026      2.00000
    220      -3.9855      2.00000
    221      -3.9776      2.00000
    222      -3.9323      2.00000
    223      -3.9297      2.00000
    224      -3.9228      2.00000
    225      -3.8857      2.00000
    226      -3.8538      2.00000
    227      -3.8326      2.00000
    228      -3.7946      2.00000
    229      -3.7413      2.00000
    230      -3.7235      2.00000
    231      -3.7012      2.00000
    232      -3.6891      2.00000
    233      -3.6863      2.00000
    234      -3.6609      2.00000
    235      -3.6260      2.00000
    236      -3.5949      2.00000
    237      -3.5917      2.00000
    238      -3.5805      2.00000
    239      -3.5102      2.00000
    240      -3.4764      2.00000
    241      -3.4629      2.00000
    242      -3.4387      2.00000
    243      -3.4250      2.00000
    244      -3.4091      2.00000
    245      -3.4067      2.00000
    246      -3.3557      2.00000
    247      -3.3315      2.00000
    248      -3.3184      2.00000
    249      -3.3082      2.00000
    250      -3.3024      2.00000
    251      -3.2626      2.00000
    252      -3.2538      2.00000
    253      -3.2350      2.00000
    254      -3.2105      2.00000
    255      -3.1898      2.00000
    256      -3.1724      2.00000
    257      -3.1673      2.00000
    258      -3.1333      2.00000
    259      -3.1266      2.00000
    260      -3.0982      2.00000
    261      -3.0960      2.00000
    262      -3.0707      2.00000
    263      -3.0400      2.00000
    264      -2.9963      2.00000
    265      -2.9790      2.00000
    266      -2.9566      2.00000
    267      -2.9494      2.00000
    268      -2.9160      2.00000
    269      -2.8962      2.00000
    270      -2.8755      2.00000
    271      -2.8648      2.00000
    272      -2.7730      2.00000
    273      -2.7122      2.00000
    274      -2.6743      2.00000
    275      -2.6168      2.00000
    276      -2.6058      2.00000
    277      -2.4930      2.00000
    278      -2.4741      2.00000
    279      -2.4398      2.00000
    280      -1.4309      2.00056
    281       3.0239     -0.00000
    282       3.2785     -0.00000
    283       3.6298     -0.00000
    284       3.6775     -0.00000
    285       4.0772      0.00000
    286       4.1033      0.00000
    287       4.4156      0.00000
    288       4.6282      0.00000
    289       4.7586      0.00000
    290       4.7805      0.00000
    291       4.8065      0.00000
    292       4.8356      0.00000
    293       5.0641      0.00000
    294       5.1415      0.00000
    295       5.2520      0.00000
    296       5.3070      0.00000
    297       5.3752      0.00000
    298       5.4779      0.00000
    299       5.5149      0.00000
    300       5.5867      0.00000
    301       5.6524      0.00000
    302       5.6632      0.00000
    303       5.7364      0.00000
    304       5.7894      0.00000
    305       5.8828      0.00000
    306       5.9031      0.00000
    307       5.9335      0.00000
    308       5.9975      0.00000
    309       6.0284      0.00000
    310       6.1089      0.00000
    311       6.1792      0.00000
    312       6.2421      0.00000
    313       6.2869      0.00000
    314       6.3056      0.00000
    315       6.3760      0.00000
    316       6.3904      0.00000
    317       6.4187      0.00000
    318       6.4633      0.00000
    319       6.4669      0.00000
    320       6.4877      0.00000
    321       6.5283      0.00000
    322       6.5345      0.00000
    323       6.6087      0.00000
    324       6.6356      0.00000
    325       6.6529      0.00000
    326       6.6784      0.00000
    327       6.7219      0.00000
    328       6.7506      0.00000
    329       6.7774      0.00000
    330       6.7902      0.00000
    331       6.8050      0.00000
    332       6.8328      0.00000
    333       6.8540      0.00000
    334       6.9352      0.00000
    335       6.9374      0.00000
    336       6.9712      0.00000
    337       6.9910      0.00000
    338       7.0334      0.00000
    339       7.0572      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.4230      2.00000
      2     -21.9277      2.00000
      3     -21.7937      2.00000
      4     -21.7274      2.00000
      5     -21.6679      2.00000
      6     -21.6369      2.00000
      7     -21.5569      2.00000
      8     -21.4997      2.00000
      9     -21.4719      2.00000
     10     -21.4380      2.00000
     11     -21.3835      2.00000
     12     -21.3613      2.00000
     13     -21.2976      2.00000
     14     -21.2791      2.00000
     15     -21.2137      2.00000
     16     -21.1741      2.00000
     17     -21.1420      2.00000
     18     -21.0897      2.00000
     19     -21.0629      2.00000
     20     -20.9580      2.00000
     21     -20.9422      2.00000
     22     -20.9052      2.00000
     23     -20.8072      2.00000
     24     -20.7652      2.00000
     25     -20.7116      2.00000
     26     -20.6656      2.00000
     27     -20.6325      2.00000
     28     -20.5540      2.00000
     29     -20.5110      2.00000
     30     -20.4767      2.00000
     31     -20.4455      2.00000
     32     -20.4119      2.00000
     33     -20.4018      2.00000
     34     -20.3805      2.00000
     35     -20.3502      2.00000
     36     -20.3113      2.00000
     37     -20.2447      2.00000
     38     -20.2074      2.00000
     39     -20.1787      2.00000
     40     -20.1382      2.00000
     41     -20.1101      2.00000
     42     -20.1039      2.00000
     43     -20.0908      2.00000
     44     -20.0721      2.00000
     45     -20.0565      2.00000
     46     -20.0561      2.00000
     47     -20.0291      2.00000
     48     -19.9976      2.00000
     49     -19.9771      2.00000
     50     -19.9448      2.00000
     51     -19.9364      2.00000
     52     -19.9138      2.00000
     53     -19.8921      2.00000
     54     -19.8723      2.00000
     55     -19.8519      2.00000
     56     -19.8382      2.00000
     57     -19.8286      2.00000
     58     -19.7946      2.00000
     59     -19.7747      2.00000
     60     -19.7596      2.00000
     61     -19.7498      2.00000
     62     -19.7397      2.00000
     63     -19.7352      2.00000
     64     -19.7184      2.00000
     65     -19.6314      2.00000
     66     -19.6125      2.00000
     67     -19.6061      2.00000
     68     -19.5811      2.00000
     69     -19.4989      2.00000
     70     -19.4763      2.00000
     71     -11.3920      2.00000
     72     -11.2186      2.00000
     73     -11.1572      2.00000
     74     -11.0992      2.00000
     75     -11.0670      2.00000
     76     -10.8942      2.00000
     77     -10.8419      2.00000
     78     -10.8216      2.00000
     79     -10.7608      2.00000
     80     -10.7011      2.00000
     81     -10.4991      2.00000
     82     -10.4289      2.00000
     83     -10.3265      2.00000
     84     -10.2918      2.00000
     85     -10.0222      2.00000
     86      -9.9770      2.00000
     87      -9.8482      2.00000
     88      -9.7238      2.00000
     89      -9.5393      2.00000
     90      -9.4596      2.00000
     91      -9.4331      2.00000
     92      -9.2716      2.00000
     93      -9.2368      2.00000
     94      -9.1265      2.00000
     95      -9.0799      2.00000
     96      -8.9814      2.00000
     97      -8.9224      2.00000
     98      -8.8396      2.00000
     99      -8.7908      2.00000
    100      -8.7603      2.00000
    101      -8.7108      2.00000
    102      -8.6899      2.00000
    103      -8.6000      2.00000
    104      -8.4691      2.00000
    105      -8.4423      2.00000
    106      -8.4197      2.00000
    107      -8.3485      2.00000
    108      -8.3230      2.00000
    109      -8.3148      2.00000
    110      -8.2224      2.00000
    111      -8.1532      2.00000
    112      -8.0686      2.00000
    113      -7.9861      2.00000
    114      -7.9825      2.00000
    115      -7.9635      2.00000
    116      -7.9410      2.00000
    117      -7.9208      2.00000
    118      -7.9062      2.00000
    119      -7.8809      2.00000
    120      -7.8483      2.00000
    121      -7.8191      2.00000
    122      -7.8081      2.00000
    123      -7.7753      2.00000
    124      -7.7664      2.00000
    125      -7.7263      2.00000
    126      -7.6936      2.00000
    127      -7.6811      2.00000
    128      -7.6482      2.00000
    129      -7.6400      2.00000
    130      -7.6096      2.00000
    131      -7.5880      2.00000
    132      -7.5092      2.00000
    133      -7.5020      2.00000
    134      -7.4491      2.00000
    135      -7.4334      2.00000
    136      -7.3897      2.00000
    137      -7.3769      2.00000
    138      -7.1830      2.00000
    139      -7.1577      2.00000
    140      -7.1385      2.00000
    141      -6.9547      2.00000
    142      -6.7120      2.00000
    143      -6.1191      2.00000
    144      -6.0329      2.00000
    145      -5.9313      2.00000
    146      -5.8553      2.00000
    147      -5.7553      2.00000
    148      -5.7395      2.00000
    149      -5.6707      2.00000
    150      -5.6173      2.00000
    151      -5.6009      2.00000
    152      -5.5638      2.00000
    153      -5.5463      2.00000
    154      -5.5091      2.00000
    155      -5.5010      2.00000
    156      -5.4978      2.00000
    157      -5.4398      2.00000
    158      -5.4066      2.00000
    159      -5.3753      2.00000
    160      -5.3369      2.00000
    161      -5.3085      2.00000
    162      -5.3064      2.00000
    163      -5.2777      2.00000
    164      -5.2547      2.00000
    165      -5.2380      2.00000
    166      -5.2261      2.00000
    167      -5.2004      2.00000
    168      -5.1681      2.00000
    169      -5.1563      2.00000
    170      -5.1295      2.00000
    171      -5.1114      2.00000
    172      -5.0855      2.00000
    173      -5.0477      2.00000
    174      -5.0128      2.00000
    175      -4.9981      2.00000
    176      -4.9340      2.00000
    177      -4.9215      2.00000
    178      -4.9050      2.00000
    179      -4.8832      2.00000
    180      -4.8541      2.00000
    181      -4.8396      2.00000
    182      -4.8184      2.00000
    183      -4.8138      2.00000
    184      -4.8065      2.00000
    185      -4.7664      2.00000
    186      -4.7564      2.00000
    187      -4.7401      2.00000
    188      -4.7174      2.00000
    189      -4.6754      2.00000
    190      -4.6603      2.00000
    191      -4.6547      2.00000
    192      -4.6175      2.00000
    193      -4.5727      2.00000
    194      -4.5555      2.00000
    195      -4.5320      2.00000
    196      -4.4752      2.00000
    197      -4.4513      2.00000
    198      -4.4365      2.00000
    199      -4.4182      2.00000
    200      -4.4003      2.00000
    201      -4.3678      2.00000
    202      -4.3383      2.00000
    203      -4.3344      2.00000
    204      -4.2985      2.00000
    205      -4.2676      2.00000
    206      -4.2585      2.00000
    207      -4.2296      2.00000
    208      -4.2106      2.00000
    209      -4.1915      2.00000
    210      -4.1901      2.00000
    211      -4.1843      2.00000
    212      -4.1532      2.00000
    213      -4.1446      2.00000
    214      -4.1396      2.00000
    215      -4.1108      2.00000
    216      -4.0517      2.00000
    217      -4.0319      2.00000
    218      -4.0024      2.00000
    219      -3.9754      2.00000
    220      -3.9594      2.00000
    221      -3.9490      2.00000
    222      -3.9345      2.00000
    223      -3.8984      2.00000
    224      -3.8949      2.00000
    225      -3.8697      2.00000
    226      -3.8592      2.00000
    227      -3.8191      2.00000
    228      -3.8119      2.00000
    229      -3.7801      2.00000
    230      -3.7765      2.00000
    231      -3.7256      2.00000
    232      -3.7156      2.00000
    233      -3.7047      2.00000
    234      -3.6802      2.00000
    235      -3.6665      2.00000
    236      -3.6289      2.00000
    237      -3.6022      2.00000
    238      -3.5662      2.00000
    239      -3.5543      2.00000
    240      -3.5312      2.00000
    241      -3.5027      2.00000
    242      -3.4715      2.00000
    243      -3.4165      2.00000
    244      -3.3957      2.00000
    245      -3.3852      2.00000
    246      -3.3549      2.00000
    247      -3.3350      2.00000
    248      -3.3222      2.00000
    249      -3.2971      2.00000
    250      -3.2464      2.00000
    251      -3.2367      2.00000
    252      -3.2299      2.00000
    253      -3.2100      2.00000
    254      -3.1857      2.00000
    255      -3.1840      2.00000
    256      -3.1592      2.00000
    257      -3.1393      2.00000
    258      -3.1272      2.00000
    259      -3.1111      2.00000
    260      -3.0997      2.00000
    261      -3.0666      2.00000
    262      -3.0569      2.00000
    263      -3.0361      2.00000
    264      -2.9974      2.00000
    265      -2.9900      2.00000
    266      -2.9611      2.00000
    267      -2.9357      2.00000
    268      -2.9267      2.00000
    269      -2.8949      2.00000
    270      -2.8796      2.00000
    271      -2.8738      2.00000
    272      -2.8046      2.00000
    273      -2.7278      2.00000
    274      -2.7197      2.00000
    275      -2.5677      2.00000
    276      -2.5504      2.00000
    277      -2.5298      2.00000
    278      -2.4990      2.00000
    279      -2.4915      2.00000
    280      -1.4306      1.99993
    281       3.2427     -0.00000
    282       3.5335     -0.00000
    283       4.0004     -0.00000
    284       4.0522     -0.00000
    285       4.0933      0.00000
    286       4.1106      0.00000
    287       4.1207      0.00000
    288       4.1940      0.00000
    289       4.4232      0.00000
    290       4.4791      0.00000
    291       4.6504      0.00000
    292       4.6784      0.00000
    293       4.8244      0.00000
    294       4.9881      0.00000
    295       5.1060      0.00000
    296       5.2114      0.00000
    297       5.3048      0.00000
    298       5.3827      0.00000
    299       5.4786      0.00000
    300       5.6165      0.00000
    301       5.6471      0.00000
    302       5.6638      0.00000
    303       5.7271      0.00000
    304       5.8383      0.00000
    305       5.9764      0.00000
    306       5.9996      0.00000
    307       6.1146      0.00000
    308       6.1218      0.00000
    309       6.2022      0.00000
    310       6.2627      0.00000
    311       6.2724      0.00000
    312       6.3168      0.00000
    313       6.3252      0.00000
    314       6.3682      0.00000
    315       6.3981      0.00000
    316       6.4616      0.00000
    317       6.4775      0.00000
    318       6.5113      0.00000
    319       6.5413      0.00000
    320       6.5592      0.00000
    321       6.5860      0.00000
    322       6.6325      0.00000
    323       6.6804      0.00000
    324       6.7136      0.00000
    325       6.7160      0.00000
    326       6.7520      0.00000
    327       6.7622      0.00000
    328       6.7827      0.00000
    329       6.8081      0.00000
    330       6.8610      0.00000
    331       6.8853      0.00000
    332       6.8973      0.00000
    333       6.9158      0.00000
    334       6.9373      0.00000
    335       6.9478      0.00000
    336       6.9799      0.00000
    337       6.9860      0.00000
    338       6.9975      0.00000
    339       7.0663      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 19.210  26.807  -0.002  -0.000  -0.001  -0.004  -0.001  -0.002
 26.807  37.412  -0.003  -0.001  -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   0.665


------------------------ 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   57491.09756 57433.72002-69094.70760   -97.43726   435.16789  -163.63659
  Hartree 67426.57279 67137.00591-56808.14927    -4.17236   460.86844  -107.03855
  E(xc)   -2610.92140 -2609.41221 -2610.97925     0.54868    -0.14586    -0.36504
  Local  ************************118000.36150   103.10179  -914.19778   240.59907
  n-local  -800.04292  -795.52232  -780.99930   -10.89909    -4.22097     0.09668
  augment   335.33131   332.22590   329.59162     1.14253     1.53244     1.90396
  Kinetic 10530.98297 10479.89337 10438.41621    15.18798    23.01231    27.17485
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -17.2128286    -24.5636864    -42.8688960      7.4722738      2.0164765     -1.2656204
  in kB      -12.3973958    -17.6917897    -30.8759638      5.3818427      1.4523503     -0.9115525
  external PRESSURE =     -20.3217164 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 -.413E-01   -.190E-04 -.113E-03 -.260E-03
   0.232E+01 0.782E+01 0.231E+03   -.248E+01 -.762E+01 -.231E+03   0.774E-01 -.258E+00 -.308E+00   -.168E-04 -.563E-04 0.165E-03
   0.446E+02 0.565E+02 -.458E+03   -.446E+02 -.575E+02 0.458E+03   -.254E-01 0.999E+00 0.143E+00   0.433E-05 -.302E-03 0.423E-03
   0.247E+01 -.905E+01 0.508E+03   -.280E+01 0.117E+02 -.509E+03   0.320E+00 -.270E+01 0.146E+01   0.849E-04 -.312E-04 0.182E-03
   0.185E+02 0.146E+00 -.775E+02   -.157E+02 0.125E+01 0.781E+02   -.291E+01 -.870E+00 -.115E+01   -.982E-04 -.687E-04 -.478E-03
   0.814E+01 0.283E+00 0.375E+03   -.796E+01 -.100E+00 -.375E+03   -.188E+00 -.170E+00 0.291E+00   -.693E-04 -.344E-04 0.382E-03
   -.691E+01 0.463E+01 -.214E+03   0.280E+00 -.189E+01 0.215E+03   0.665E+01 -.269E+01 -.750E+00   0.772E-04 -.147E-03 -.136E-03
   -.383E+00 -.208E+00 0.739E+02   0.252E+00 -.274E-01 -.737E+02   0.193E-01 -.595E-02 0.133E-01   0.575E-05 0.649E-04 -.225E-03
   -.330E+00 0.558E+01 0.227E+03   0.197E+00 -.523E+01 -.227E+03   0.102E+00 -.347E+00 -.264E+00   0.201E-05 -.871E-05 0.207E-03
   0.245E+02 -.673E+02 -.455E+03   -.268E+02 0.661E+02 0.453E+03   0.222E+01 0.126E+01 0.125E+01   0.428E-04 0.390E-03 0.841E-03
   0.329E+01 -.146E+02 0.509E+03   -.352E+01 0.172E+02 -.510E+03   0.230E+00 -.262E+01 0.162E+01   0.820E-04 0.208E-03 0.459E-04
   0.962E+01 0.337E+01 -.104E+03   -.915E+01 -.378E+01 0.103E+03   -.105E+00 0.232E+00 0.908E+00   -.158E-03 0.503E-04 -.227E-03
   0.661E+01 -.218E+01 0.373E+03   -.655E+01 0.217E+01 -.374E+03   -.765E-01 -.198E-01 0.375E+00   -.667E-04 0.127E-03 0.351E-03
   0.172E+01 0.231E+02 -.271E+03   -.142E+01 -.217E+02 0.273E+03   -.253E+00 -.157E+01 -.135E+01   -.715E-05 0.694E-04 0.332E-04
   -.409E+01 -.162E+01 0.812E+02   0.416E+01 0.117E+01 -.817E+02   -.332E-01 0.411E+00 0.262E+00   0.585E-04 -.942E-04 -.195E-03
   -.650E+01 0.634E+01 0.227E+03   0.650E+01 -.606E+01 -.227E+03   0.694E-01 -.316E+00 0.249E+00   -.702E-05 -.268E-04 0.178E-03
   -.461E+02 0.864E+02 -.495E+03   0.433E+02 -.825E+02 0.493E+03   0.289E+01 -.389E+01 0.246E+01   -.287E-04 -.210E-03 0.319E-03
   -.601E+01 -.429E+01 0.511E+03   0.561E+01 0.709E+01 -.513E+03   0.438E+00 -.281E+01 0.157E+01   0.329E-04 -.918E-04 0.283E-03
   0.832E+00 -.171E+02 -.650E+02   -.155E+01 0.183E+02 0.645E+02   0.470E+00 -.367E+00 0.297E+00   0.765E-04 -.122E-03 -.456E-03
   -.125E+01 0.711E+00 0.380E+03   0.129E+01 -.680E+00 -.380E+03   -.294E-01 0.362E-01 -.334E+00   -.270E-04 -.419E-04 0.406E-03
   -.117E+02 -.243E+02 -.230E+03   0.144E+02 0.238E+02 0.228E+03   -.268E+01 0.465E+00 0.157E+01   -.174E-04 -.755E-04 -.153E-03
   -.258E+01 -.855E+01 0.742E+02   0.240E+01 0.755E+01 -.739E+02   0.120E+00 0.920E+00 -.196E+00   0.692E-04 0.121E-03 -.263E-03
   -.112E-01 0.450E+01 0.232E+03   0.387E+00 -.428E+01 -.232E+03   -.304E+00 -.205E+00 0.239E+00   -.460E-04 0.276E-04 0.192E-03
   -.398E+02 -.689E+02 -.480E+03   0.352E+02 0.706E+02 0.483E+03   0.462E+01 -.174E+01 -.348E+01   0.400E-04 0.215E-03 0.723E-03
   -.677E+01 -.682E+01 0.511E+03   0.624E+01 0.961E+01 -.513E+03   0.580E+00 -.280E+01 0.160E+01   0.192E-04 0.164E-03 0.185E-03
   -.337E+01 0.464E+01 -.103E+03   0.237E+01 -.614E+01 0.102E+03   0.140E+01 0.849E+00 0.239E+01   0.846E-04 0.447E-04 -.317E-03
   -.264E+01 -.643E+01 0.385E+03   0.243E+01 0.607E+01 -.385E+03   0.221E+00 0.365E+00 -.609E-01   -.411E-04 0.127E-03 0.423E-03
   -.241E+02 0.127E+02 -.281E+03   0.217E+02 -.139E+02 0.280E+03   0.245E+01 0.115E+01 0.793E+00   0.166E-04 0.636E-04 -.991E-04
   -.240E+02 0.224E+02 -.558E+03   0.272E+02 -.218E+02 0.556E+03   -.315E+01 -.702E+00 0.226E+01   -.470E-05 0.129E-03 0.756E-03
   -.666E+01 0.644E+02 -.575E+03   0.437E+01 -.633E+02 0.572E+03   0.227E+01 -.102E+01 0.290E+01   -.234E-05 -.206E-03 0.648E-03
   0.126E+02 -.139E+02 -.565E+03   -.110E+02 0.158E+02 0.564E+03   -.114E+01 -.204E+01 0.933E+00   -.204E-03 0.322E-03 0.104E-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   0.100E-03 -.292E-03 -.219E-03
   0.522E+02 -.245E+02 -.116E+03   -.625E+02 0.367E+02 0.129E+03   0.102E+02 -.122E+02 -.128E+02   -.226E-03 -.226E-03 -.485E-03
   0.108E+03 0.536E+01 0.457E+03   -.132E+03 -.707E+01 -.457E+03   0.240E+02 0.172E+01 -.249E+00   0.247E-05 -.959E-04 0.501E-03
   0.941E+02 0.977E+02 -.345E+03   -.105E+03 -.108E+03 0.327E+03   0.105E+02 0.975E+01 0.188E+02   -.826E-04 -.560E-03 0.252E-03
   -.377E+02 0.793E+02 0.862E+03   0.311E+02 -.108E+03 -.848E+03   0.655E+01 0.291E+02 -.144E+02   0.761E-04 -.140E-03 -.321E-03
   -.615E+02 -.289E+02 0.697E+02   0.799E+02 0.385E+02 -.787E+02   -.184E+02 -.979E+01 0.895E+01   -.130E-03 -.213E-03 -.627E-03
   -.857E+02 0.648E+01 0.447E+03   0.107E+03 -.905E+01 -.447E+03   -.211E+02 0.250E+01 -.657E-01   -.293E-05 -.111E-03 0.552E-03
   0.295E+02 -.267E+02 -.618E+03   -.216E+02 0.136E+02 0.633E+03   -.779E+01 0.130E+02 -.151E+02   -.604E-05 0.324E-03 0.747E-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   -.592E-04 -.636E-05 0.609E-03
   0.634E+02 -.110E+02 -.914E+02   -.773E+02 0.834E+01 0.759E+02   0.134E+02 0.200E+01 0.166E+02   0.211E-03 -.779E-04 -.827E-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 -.889E-04 0.524E-03
   0.476E+02 -.930E+02 -.325E+03   -.524E+02 0.111E+03 0.341E+03   0.474E+01 -.181E+02 -.159E+02   -.162E-03 -.983E-04 -.462E-03
   -.213E+02 0.979E+02 0.159E+03   0.281E+02 -.120E+03 -.150E+03   -.679E+01 0.217E+02 -.898E+01   0.185E-04 -.966E-04 -.177E-03
   0.795E+02 0.869E+02 -.866E+03   -.823E+02 -.711E+02 0.898E+03   0.288E+01 -.158E+02 -.313E+02   0.283E-03 -.614E-03 0.842E-03
   -.255E+02 -.454E+02 0.302E+03   0.320E+02 0.585E+02 -.313E+03   -.654E+01 -.131E+02 0.106E+02   -.770E-04 -.213E-03 0.300E-04
   -.550E+02 0.108E+03 -.953E+03   0.590E+02 -.116E+03 0.976E+03   -.397E+01 0.733E+01 -.225E+02   0.755E-04 0.208E-04 0.762E-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   0.240E-03 -.317E-03 0.166E-03
   0.731E+02 -.459E+02 -.695E+02   -.884E+02 0.551E+02 0.789E+02   0.150E+02 -.897E+01 -.985E+01   -.120E-03 0.232E-03 -.598E-03
   0.103E+03 -.250E+00 0.455E+03   -.127E+03 -.121E+01 -.454E+03   0.241E+02 0.151E+01 -.439E+00   0.595E-04 0.123E-03 0.549E-03
   -.632E+02 -.155E+02 -.446E+03   0.795E+02 0.380E+01 0.434E+03   -.162E+02 0.117E+02 0.118E+02   -.112E-04 0.576E-03 0.456E-03
   -.455E+02 0.853E+02 0.859E+03   0.397E+02 -.114E+03 -.843E+03   0.583E+01 0.288E+02 -.158E+02   0.159E-03 0.388E-03 -.545E-03
   -.520E+02 -.408E+02 0.576E+02   0.665E+02 0.513E+02 -.686E+02   -.146E+02 -.104E+02 0.110E+02   -.175E-03 0.202E-03 -.298E-03
   -.892E+02 0.392E+01 0.446E+03   0.111E+03 -.564E+01 -.446E+03   -.219E+02 0.170E+01 -.189E+00   -.195E-04 0.529E-04 0.585E-03
   -.672E+02 0.786E+02 -.698E+03   0.880E+02 -.860E+02 0.715E+03   -.207E+02 0.748E+01 -.166E+02   -.110E-03 -.198E-03 0.668E-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   -.767E-04 0.291E-03 0.543E-03
   0.480E+02 0.331E+02 -.146E+03   -.598E+02 -.370E+02 0.128E+03   0.119E+02 0.390E+01 0.173E+02   0.124E-03 0.121E-03 -.325E-03
   0.183E+02 -.986E+02 0.646E+03   -.200E+02 0.120E+03 -.643E+03   0.164E+01 -.211E+02 -.376E+01   -.135E-03 0.156E-03 0.421E-03
   0.577E+02 0.147E+02 -.405E+03   -.694E+02 -.130E+02 0.422E+03   0.118E+02 -.178E+01 -.166E+02   -.110E-03 0.127E-03 -.144E-03
   -.356E+02 0.763E+02 0.130E+03   0.450E+02 -.954E+02 -.117E+03   -.933E+01 0.192E+02 -.132E+02   0.506E-04 0.105E-03 -.224E-03
   -.412E+02 -.395E+02 0.344E+03   0.520E+02 0.500E+02 -.360E+03   -.109E+02 -.104E+02 0.159E+02   -.682E-04 0.395E-04 0.186E-03
   -.863E+02 -.525E+02 -.957E+03   0.944E+02 0.591E+02 0.982E+03   -.806E+01 -.665E+01 -.251E+02   0.134E-03 0.409E-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   0.349E-04 -.256E-03 -.552E-04
   0.529E+02 -.166E+02 -.117E+03   -.660E+02 0.303E+02 0.131E+03   0.132E+02 -.138E+02 -.143E+02   0.230E-03 -.246E-03 -.580E-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   0.965E-04 -.834E-04 0.670E-03
   -.215E+02 0.108E+03 -.354E+03   0.112E+02 -.122E+03 0.335E+03   0.104E+02 0.141E+02 0.186E+02   0.214E-03 -.421E-03 -.990E-04
   -.580E+02 0.821E+02 0.856E+03   0.546E+02 -.111E+03 -.839E+03   0.332E+01 0.289E+02 -.166E+02   0.250E-03 -.220E-03 -.991E-04
   -.790E+02 -.458E+02 0.117E+03   0.971E+02 0.572E+02 -.130E+03   -.180E+02 -.115E+02 0.136E+02   0.744E-04 -.172E-03 -.604E-03
   -.327E+02 0.437E+02 0.344E+03   0.398E+02 -.561E+02 -.328E+03   -.714E+01 0.124E+02 -.156E+02   -.229E-04 -.998E-04 0.360E-03
   -.802E+02 -.104E+03 -.500E+03   0.911E+02 0.127E+03 0.493E+03   -.108E+02 -.234E+02 0.619E+01   -.165E-03 -.792E-04 0.472E-03
   0.164E+00 0.701E+02 0.696E+03   0.265E+00 -.869E+02 -.699E+03   -.377E+00 0.168E+02 0.367E+01   0.778E-04 -.673E-04 0.566E-03
   0.785E+01 0.630E+02 -.129E+03   -.122E+02 -.792E+02 0.115E+03   0.546E+01 0.159E+02 0.124E+02   -.233E-03 -.270E-03 -.349E-03
   0.541E+01 -.822E+02 0.642E+03   -.823E+01 0.102E+03 -.637E+03   0.278E+01 -.197E+02 -.489E+01   0.348E-04 -.148E-03 0.669E-03
   -.956E+01 -.144E+03 -.320E+03   0.214E+01 0.165E+03 0.334E+03   0.742E+01 -.210E+02 -.136E+02   0.216E-03 0.360E-04 -.431E-03
   -.313E+02 0.591E+02 0.146E+03   0.365E+02 -.743E+02 -.134E+03   -.528E+01 0.152E+02 -.118E+02   -.273E-04 -.484E-04 -.648E-04
   0.129E+02 0.207E+03 -.910E+03   -.191E+02 -.231E+03 0.926E+03   0.614E+01 0.240E+02 -.157E+02   -.201E-03 -.581E-03 0.895E-03
   -.146E+02 -.615E+02 0.290E+03   0.180E+02 0.778E+02 -.299E+03   -.332E+01 -.163E+02 0.907E+01   0.730E-04 -.173E-03 0.619E-04
   0.732E+02 0.109E+03 -.100E+04   -.864E+02 -.110E+03 0.103E+04   0.133E+02 0.124E+01 -.298E+02   0.402E-04 -.609E-03 0.132E-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   -.701E-04 -.350E-03 0.285E-03
   0.469E+02 -.595E+02 -.112E+03   -.580E+02 0.717E+02 0.127E+03   0.109E+02 -.121E+02 -.154E+02   0.266E-03 0.229E-03 -.761E-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   0.589E-04 0.732E-04 0.746E-03
   -.342E+02 0.600E+01 -.495E+03   0.385E+02 -.215E+02 0.484E+03   -.421E+01 0.155E+02 0.106E+02   -.112E-03 0.469E-03 0.597E-03
   -.556E+02 0.823E+02 0.856E+03   0.512E+02 -.111E+03 -.839E+03   0.441E+01 0.289E+02 -.165E+02   0.138E-03 0.388E-03 -.195E-03
   -.599E+02 -.360E+02 0.802E+02   0.750E+02 0.480E+02 -.932E+02   -.151E+02 -.119E+02 0.130E+02   0.610E-05 0.163E-03 -.238E-03
   -.508E+02 0.348E+02 0.358E+03   0.614E+02 -.466E+02 -.345E+03   -.106E+02 0.118E+02 -.133E+02   0.686E-05 0.138E-03 0.431E-03
   -.106E+03 0.571E+02 -.652E+03   0.124E+03 -.651E+02 0.660E+03   -.182E+02 0.800E+01 -.779E+01   -.705E-05 -.308E-03 0.271E-03
   0.468E+01 0.491E+02 0.701E+03   -.474E+01 -.641E+02 -.705E+03   0.120E+00 0.150E+02 0.389E+01   0.932E-04 0.368E-03 0.446E-03
   0.434E+02 0.627E+02 -.179E+03   -.570E+02 -.769E+02 0.163E+03   0.129E+02 0.147E+02 0.172E+02   -.329E-04 0.257E-03 -.497E-03
   0.109E+01 -.922E+02 0.654E+03   -.326E+01 0.113E+03 -.650E+03   0.212E+01 -.205E+02 -.389E+01   0.516E-04 0.169E-03 0.526E-03
   0.255E+02 0.177E+02 -.389E+03   -.358E+02 -.114E+02 0.402E+03   0.103E+02 -.630E+01 -.124E+02   0.101E-03 0.429E-05 -.235E-03
   -.361E+02 0.227E+02 0.127E+03   0.459E+02 -.301E+02 -.112E+03   -.977E+01 0.743E+01 -.144E+02   -.727E-04 0.124E-03 -.947E-04
   0.356E+02 -.904E+02 -.621E+03   -.456E+02 0.892E+02 0.597E+03   0.994E+01 0.104E+01 0.239E+02   0.477E-04 0.627E-03 0.138E-02
   -.231E+02 -.528E+02 0.301E+03   0.287E+02 0.659E+02 -.312E+03   -.563E+01 -.131E+02 0.114E+02   0.572E-04 0.897E-04 0.197E-03
   0.965E+02 -.138E+03 -.872E+03   -.110E+03 0.152E+03 0.890E+03   0.130E+02 -.135E+02 -.187E+02   -.197E-03 0.615E-03 0.162E-02
   -.145E+02 0.913E+02 -.957E+03   0.207E+02 -.962E+02 0.976E+03   -.617E+01 0.491E+01 -.188E+02   -.194E-03 0.132E-03 0.146E-02
   0.143E+01 0.135E+02 -.478E+03   -.238E+02 0.657E+01 0.471E+03   0.224E+02 -.201E+02 0.778E+01   0.951E-04 -.346E-03 0.425E-03
   -.776E+02 -.157E+03 -.949E+03   0.104E+03 0.149E+03 0.977E+03   -.262E+02 0.738E+01 -.279E+02   -.238E-03 -.174E-03 0.762E-03
   -.890E+02 0.955E+01 -.929E+03   0.110E+03 0.219E+02 0.939E+03   -.208E+02 -.314E+02 -.102E+02   -.426E-04 0.122E-03 0.172E-02
   0.982E+02 -.153E+03 -.713E+03   -.112E+03 0.177E+03 0.686E+03   0.135E+02 -.234E+02 0.265E+02   0.233E-03 0.504E-03 0.154E-02
   -.238E+02 -.315E+02 -.914E+03   -.416E+01 0.421E+02 0.935E+03   0.279E+02 -.105E+02 -.216E+02   -.307E-03 0.375E-03 0.114E-02
   0.104E+03 -.102E+03 -.677E+03   -.131E+03 0.121E+03 0.713E+03   0.261E+02 -.185E+02 -.364E+02   -.583E-03 0.387E-03 0.803E-03
   -.120E+02 -.496E+02 0.133E+03   0.142E+02 0.565E+02 -.133E+03   -.212E+01 -.686E+01 -.533E+00   0.351E-05 -.371E-04 -.379E-04
   -.436E+02 -.177E+02 0.210E+03   0.474E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.708E+01   -.355E-05 -.339E-04 -.105E-03
   -.196E+02 -.466E+02 0.140E+03   0.227E+02 0.531E+02 -.140E+03   -.307E+01 -.656E+01 0.131E+00   0.196E-04 -.712E-05 -.181E-04
   -.430E+02 -.137E+02 0.210E+03   0.467E+02 0.156E+02 -.217E+03   -.373E+01 -.196E+01 0.721E+01   0.215E-04 0.663E-04 -.210E-03
   -.145E+02 -.493E+02 0.135E+03   0.168E+02 0.561E+02 -.134E+03   -.229E+01 -.675E+01 -.475E+00   0.154E-04 -.961E-05 -.117E-04
   -.410E+02 -.153E+02 0.212E+03   0.443E+02 0.174E+02 -.219E+03   -.327E+01 -.211E+01 0.739E+01   0.633E-05 -.606E-04 -.196E-04
   -.170E+02 -.484E+02 0.136E+03   0.196E+02 0.551E+02 -.135E+03   -.259E+01 -.670E+01 -.325E+00   -.187E-04 -.504E-05 0.185E-04
   -.419E+02 -.147E+02 0.211E+03   0.453E+02 0.167E+02 -.219E+03   -.338E+01 -.199E+01 0.737E+01   0.112E-04 0.730E-04 -.111E-03
   -.350E+02 0.376E+02 -.270E+02   0.408E+02 -.405E+02 0.226E+02   -.585E+01 0.285E+01 0.435E+01   -.104E-04 -.505E-04 0.161E-04
   0.458E+02 0.543E+02 -.967E+02   -.516E+02 -.589E+02 0.934E+02   0.581E+01 0.461E+01 0.333E+01   -.801E-05 -.110E-03 0.750E-04
   0.470E+02 -.764E+02 -.146E+03   -.520E+02 0.831E+02 0.145E+03   0.496E+01 -.666E+01 0.470E+00   -.860E-04 -.207E-04 0.140E-03
   -.259E+02 0.752E+02 -.164E+03   0.285E+02 -.829E+02 0.164E+03   -.258E+01 0.773E+01 -.566E+00   0.463E-04 -.503E-04 0.274E-03
   0.322E+02 -.249E+01 -.203E+03   -.361E+02 -.605E-01 0.210E+03   0.398E+01 0.255E+01 -.679E+01   0.484E-05 0.592E-04 0.363E-03
   -.877E+02 0.833E+01 -.163E+03   0.953E+02 -.907E+01 0.165E+03   -.784E+01 0.792E+00 -.220E+01   -.569E-04 0.771E-04 0.123E-03
   -.564E+02 0.252E+02 -.121E+03   0.646E+02 -.298E+02 0.121E+03   -.750E+01 0.423E+01 -.376E+00   -.161E-03 0.848E-04 0.117E-03
   0.339E+02 -.236E+02 -.548E+02   -.356E+02 0.239E+02 0.474E+02   0.165E+01 -.155E+00 0.780E+01   -.551E-04 0.624E-04 0.278E-03
 -----------------------------------------------------------------------------------------------
   -.142E+03 -.204E+02 0.101E+03   -.149E-12 -.451E-12 0.144E-11   0.142E+03 0.205E+02 -.101E+03   -.540E-03 0.971E-03 0.255E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.25824      1.24101      9.03691         0.010942      0.079876      0.068805
      3.65212      1.18156      7.18930        -0.085344     -0.053430     -0.085556
      2.94607      0.85321     14.25629        -0.025301     -0.010403     -0.040265
      0.98910      3.84707      3.50002        -0.007001     -0.017717     -0.038014
      0.92085      3.69558     10.83033        -0.054881      0.527885     -0.579787
      3.43530      3.58730      5.34971        -0.010912      0.012131     -0.089094
      3.37221      3.35408     12.55767         0.021808      0.048886      0.082162
      1.26609      6.12413      8.94221        -0.112940     -0.241364      0.227541
      3.70954      6.05660      7.17783        -0.030763      0.002454      0.031202
      3.23398      5.73337     14.49204        -0.079442      0.037641     -0.107395
      1.11662      8.70475      3.42756         0.000933     -0.009315     -0.045961
      0.87078      8.50959     10.85368         0.365774     -0.184539     -0.046214
      3.51474      8.46827      5.34655        -0.019976     -0.031021     -0.098377
      3.38387      8.16829     12.63371         0.046523     -0.137291      0.064528
      6.09869      1.66134      9.05363         0.035742     -0.041252     -0.233160
      8.48284      0.93746      7.21389         0.068849     -0.036174     -0.119188
      7.93707      1.17974     14.44922         0.046157      0.006530     -0.035147
      5.82459      3.56938      3.47336         0.043993     -0.007565     -0.019278
      5.85726      4.11193     10.79327        -0.248994      0.858505     -0.183143
      8.26296      3.36034      5.36980         0.008754      0.067332     -0.093395
      8.18610      3.43462     12.55394        -0.000984      0.012391     -0.013110
      6.17059      6.58832      9.01652        -0.060117     -0.082790      0.101662
      8.54518      5.86533      7.14066         0.070806      0.014255      0.009304
      7.96591      6.38214     15.22232         0.034170     -0.023495     -0.041797
      5.89578      8.44666      3.45139         0.049565     -0.009095     -0.002566
      5.76001      8.98597     10.84576         0.389716     -0.648728      0.559306
      8.36136      8.25931      5.29831         0.010669      0.004325     -0.112532
      8.21430      8.33204     12.75408         0.003996      0.026248     -0.024503
      9.40517      3.75882     15.25805         0.016282     -0.026291      0.007953
      5.29408      2.10760     15.17387        -0.018850     -0.000015     -0.042185
      5.50765      5.01765     16.25490         0.502166     -0.128811      0.225945
      0.70693      0.14143      2.41478        -0.016928     -0.015424      0.023542
      0.80354      0.27316     10.26625        -0.111194     -0.007115     -0.039054
      2.94701      2.33916      6.28181         0.005316      0.006646      0.038373
      2.90234      1.80970     12.92622        -0.020930     -0.044804      0.006659
      1.51405      2.61122      2.51433         0.000444      0.037866      0.012769
      1.53129      2.68814      9.71572        -0.027259     -0.170307     -0.064997
      4.08418      4.76374      6.26957         0.020794     -0.067329     -0.003768
      3.51350      4.23938     13.93329         0.035738     -0.041452     -0.022722
      4.54227      3.00340      4.30632         0.031476     -0.020616      0.013852
      4.37915      3.64663     11.25426        -0.494720     -0.673235      1.153188
      2.17960      4.23687      4.54798        -0.036982      0.019845      0.022776
      1.95033      3.96737     12.01958        -0.002925      0.003691     -0.014678
      2.61443      0.67776      8.34077         0.026902     -0.005533     -0.012107
      1.48092      0.66307     14.94305        -0.008725     -0.005467     -0.026213
      0.14594      1.40314      7.86828        -0.035485      0.026771     -0.020892
      8.74388      2.23157     15.43031        -0.009639      0.011354      0.000181
      0.50429      5.06347      2.56386        -0.008700     -0.017898      0.024957
      0.70026      5.12930     10.09721        -0.297208      0.180937     -0.495895
      3.01379      7.22496      6.27768        -0.013062      0.049545     -0.005369
      3.71638      6.70430     13.25797         0.073938      0.076926      0.058261
      1.62502      7.42434      2.49227         0.003136      0.007175      0.025437
      1.41301      7.57706      9.64875        -0.034911      0.139081      0.044774
      4.11910      9.66193      6.27926         0.020829     -0.022901      0.027795
      3.68288      9.20971     13.84571        -0.000557      0.032332      0.011725
      4.65353      7.88023      4.34164         0.014268      0.004295      0.034273
      4.29534      8.47306     11.32413         0.118289     -0.068615      0.018742
      2.28489      9.10392      4.49575        -0.011139      0.025507      0.036947
      1.83515      8.39526     12.16872         0.007604     -0.041912     -0.016132
      2.70938      5.61923      8.39061         0.067717      0.020165     -0.068607
      0.28934      6.25201      7.65414        -0.014501      0.066581     -0.078638
      8.93077      5.20127     15.92901         0.023207     -0.003982      0.000483
      5.44646      9.61874      2.44216         0.012183     -0.011290      0.015855
      5.61774      0.77526     10.33697         0.066365     -0.056553      0.257265
      7.97477      1.89250      6.00260        -0.025963      0.023091      0.043185
      7.65890      1.95599     13.02934         0.008282     -0.009776      0.019816
      6.34807      2.30089      2.53032        -0.009665      0.026635      0.008603
      6.42912      3.15709      9.60395         0.084427     -0.052662      0.203353
      8.57548      4.32833      6.63677        -0.010542     -0.086285     -0.030068
      9.02264      4.15867     13.72245         0.031494      0.012981      0.009826
      9.51132      3.20221      4.34874         0.051575     -0.032535      0.005872
      9.23204      3.17467     11.40587         1.086867     -0.333270     -1.726780
      6.98899      3.94268      4.55149        -0.043725      0.012879      0.017005
      6.89260      4.23819     12.04809         0.008105     -0.002230     -0.008488
      7.40348      0.94330      8.42361        -0.099025      0.025675      0.087195
      6.50541      0.96423     15.23561         0.002470     -0.032932     -0.004508
      4.96210      1.80524      7.91040         0.078020      0.018411      0.096936
      3.83210      1.48195     15.49491         0.026499      0.018880      0.005597
      5.40975      4.75821      2.47045        -0.008118     -0.002813     -0.006088
      5.73783      5.63544     10.25661        -0.195031      0.059103     -0.329781
      8.05979      6.77225      5.88408        -0.032331      0.039769      0.010034
      8.21618      6.99005     13.70018         0.061112     -0.020591      0.006611
      6.38818      7.16377      2.51243         0.008804      0.018452      0.015803
      6.32809      8.08806      9.62085        -0.015595      0.128780     -0.044357
      8.67768      9.19784      6.59030         0.012363     -0.021138      0.023769
      8.64657      9.52711     13.90710        -0.001289      0.045648      0.015955
      9.60864      8.12604      4.27782         0.059744     -0.026803      0.025278
      9.13650      8.06737     11.37972        -0.684346      0.448590      1.621934
      7.09137      8.85605      4.48321        -0.050199      0.036804      0.004944
      6.76651      8.82096     12.15927         0.007718     -0.002617     -0.007424
      7.57319      6.05444      8.42243        -0.024946     -0.005064      0.000554
      6.51020      5.66178     15.13439        -0.101903     -0.083712     -0.019394
      5.07830      6.63346      7.82361         0.012274      0.022620     -0.041123
      4.07942      5.72121     15.92615        -0.417552      0.168930     -0.149216
      5.55749      3.37879     16.13837         0.053660      0.013260     -0.036191
      5.25180      2.54533     13.57882        -0.015929     -0.039894     -0.040249
      8.05851      7.56140     16.35154         0.013154      0.004113      0.025574
      1.18138      3.57705     15.79899        -0.011050     -0.000262     -0.009487
      1.71585      6.25461     14.79183         0.058391      0.016925      0.150164
      5.95114      5.35569     17.80866        -0.103164      0.105539     -0.280341
      3.52798      6.77135     18.72974        -0.649952      0.324531     -0.473082
      1.01464      1.08523      2.51103         0.002822     -0.016158     -0.013803
      1.95568      2.89529      1.69761         0.007150     -0.015323     -0.005695
      0.94436      5.95778      2.56480         0.010510      0.012234     -0.012292
      2.05618      7.67303      1.65822        -0.000150     -0.016249      0.000653
      5.78160      0.81113      2.52924         0.002098     -0.015104     -0.028031
      6.72430      2.56641      1.67514         0.000022     -0.011926      0.003239
      5.78424      5.68039      2.53562         0.012826      0.019804     -0.011314
      6.77779      7.41649      1.65929         0.003730     -0.018604      0.004088
      5.99735      2.17776     13.05355         0.020443     -0.013246     -0.035509
      0.79642      0.10897     14.51879        -0.007029      0.006029      0.006206
      7.46914      8.32860     16.26569        -0.001567      0.007151      0.006145
      1.46929      2.64313     15.85271         0.003740     -0.001979      0.004114
      1.26797      5.93860     15.59722         0.079055     -0.003853      0.035237
      6.89322      5.24951     18.04158        -0.254339      0.051315     -0.050075
      4.36519      6.29571     18.74917         0.657676     -0.313659      0.189199
      3.34451      6.77962     17.76379        -0.056302      0.067085      0.429885
 -----------------------------------------------------------------------------------
    total drift:                                0.100515      0.029259      0.001529


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -847.1868874603 eV

  energy  without entropy=     -847.1984833002  energy(sigma->0) =     -847.19075274
 


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




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



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   0.964   0.487   2.074
   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        0.622   0.980   0.512   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   0.900   0.440   1.942
   29        0.623   0.958   0.477   2.058
   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   3.001   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   4.197
   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   4.202
   77        1.231   3.005   0.005   4.241
   78        1.244   2.969   0.008   4.221
   79        1.239   2.972   0.009   4.220
   80        1.234   3.001   0.005   4.241
   81        1.235   2.994   0.006   4.235
   82        1.230   2.975   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   2.973   0.006   4.217
   95        1.233   2.990   0.005   4.228
   96        1.244   2.986   0.010   4.240
   97        1.243   2.956   0.011   4.210
   98        1.245   2.959   0.011   4.214
   99        1.243   2.960   0.011   4.214
  100        1.239   2.958   0.010   4.207
  101        1.251   2.934   0.016   4.201
  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        0.150   0.006   0.000   0.156
  116        0.159   0.006   0.000   0.166
  117        0.154   0.005   0.000   0.160
--------------------------------------------------
tot         108.13  239.31   16.12  363.56
 

 total amount of memory used by VASP MPI-rank0   426141. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12075. 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):     1079.060
                            User time (sec):      886.989
                          System time (sec):      192.070
                         Elapsed time (sec):     1081.462
  
                   Maximum memory used (kb):      943948.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       306533
                          Major page faults:            0
                 Voluntary context switches:        23724