./iterations/neb0_image01_iter60_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  16:21:02
 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  0.608-  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-  39 1.64  43 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  0.589  0.618-  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 1.64
  13  0.361  0.869  0.228-  58 1.62  56 1.63  54 1.63  50 1.63
  14  0.348  0.838  0.539-  51 1.62  57 1.62  55 1.63  59 1.63
  15  0.626  0.170  0.386-  75 1.62  77 1.62  68 1.63  64 1.63
  16  0.871  0.096  0.308-  46 1.62  75 1.62  85 1.62  65 1.62
  17  0.815  0.121  0.617-  66 1.64  76 1.65  47 1.65  86 1.66
  18  0.598  0.366  0.148-  79 1.61  73 1.63  40 1.63  67 1.67
  19  0.601  0.422  0.461-  41 1.62  80 1.62  68 1.63  74 1.63
  20  0.848  0.345  0.229-  71 1.62  73 1.62  65 1.62  69 1.62
  21  0.840  0.353  0.536-  72 1.57  74 1.60  70 1.61  66 1.64
  22  0.633  0.676  0.385-  91 1.61  93 1.62  80 1.62  84 1.62
  23  0.877  0.602  0.305-  69 1.62  91 1.62  61 1.62  81 1.62
  24  0.818  0.654  0.649-  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 1.67  86 1.72
  29  0.966  0.386  0.651-  98 1.62  70 1.63  62 1.66  47 1.67
  30  0.544  0.216  0.647-  95 1.62  78 1.62  96 1.65  76 1.67
  31  0.566  0.514  0.693-  92 1.63  94 1.63 100 1.64  95 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  0.297  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  0.151  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  0.384  0.689  0.566-  14 1.62  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  0.189  0.859  0.519-  14 1.63  12 1.64
  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  0.927  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  0.098  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  0.845  0.718  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  0.888  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 1.67
  89  0.728  0.909  0.191-  27 1.62  25 1.63
  90  0.695  0.905  0.519-  28 1.64  26 1.66
  91  0.777  0.621  0.360-  22 1.61  23 1.62
  92  0.669  0.579  0.645-  24 1.63  31 1.63
  93  0.521  0.681  0.334-  22 1.62   9 1.62
  94  0.418  0.587  0.679-  31 1.63  10 1.66
  95  0.573  0.346  0.688-  30 1.62  31 1.65
  96  0.539  0.259  0.579- 110 0.98  30 1.65
  97  0.827  0.775  0.698- 112 0.97  24 1.64
  98  0.122  0.367  0.674- 113 0.98  29 1.62
  99  0.177  0.644  0.633- 114 0.97  10 1.63
 100  0.609  0.554  0.758- 115 0.97  31 1.64
 101  0.364  0.693  0.800- 116 0.97 117 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  0.616  0.223  0.557-  96 0.98
 111  0.081  0.011  0.620-  45 0.98
 112  0.767  0.854  0.694-  97 0.97
 113  0.151  0.271  0.677-  98 0.98
 114  0.133  0.609  0.667-  99 0.97
 115  0.704  0.540  0.770- 100 0.97
 116  0.452  0.646  0.801- 101 0.97
 117  0.346  0.694  0.759- 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
     0.301909170  0.087576330  0.608310810
     0.101505090  0.394800890  0.149396730
     0.094500930  0.379254990  0.462287630
     0.352544350  0.368142890  0.228349920
     0.346141780  0.344081490  0.536051510
     0.129931190  0.628481880  0.381694370
     0.380687870  0.621551870  0.306382490
     0.331618890  0.588642200  0.618322180
     0.114591750  0.893315570  0.146303740
     0.089363040  0.873287100  0.463284370
     0.360695780  0.869046620  0.228215260
     0.347882960  0.837608050  0.539406220
     0.625871170  0.170492830  0.386450170
     0.870542010  0.096205750  0.307921610
     0.814887910  0.121307330  0.616680250
     0.597741670  0.366303200  0.148258790
     0.601094730  0.421982620  0.460705990
     0.847977380  0.344851180  0.229207620
     0.840304260  0.353009150  0.535871130
     0.633249870  0.676118660  0.384866170
     0.876939460  0.601922530  0.304795670
     0.818155300  0.654422040  0.649467780
     0.605048260  0.866828810  0.147321180
     0.591114920  0.922174830  0.462946460
     0.858074970  0.847602800  0.226156010
     0.843358010  0.855317650  0.544392910
     0.965576960  0.385753880  0.651269300
     0.543641490  0.215555050  0.647220470
     0.566053430  0.514399070  0.692768460
     0.072547710  0.014514230  0.103073870
     0.082462280  0.028032950  0.438210170
     0.302433900  0.240054190  0.268136210
     0.297219860  0.185551960  0.551549340
     0.155377600  0.267973470  0.107323060
     0.157147340  0.275867080  0.414711210
     0.419133920  0.488873600  0.267613630
     0.360892410  0.435145550  0.594539770
     0.466145670  0.308220310  0.183813540
     0.449404890  0.374230920  0.480382830
     0.223678930  0.434804240  0.194128540
     0.200260190  0.407271440  0.512984720
     0.268303470  0.069554680  0.356021960
     0.151487210  0.068379990  0.637522430
     0.014977020  0.143995640  0.335854020
     0.896921580  0.229460550  0.658726210
     0.051752090  0.519632810  0.109437080
     0.071863500  0.526388760  0.430994670
     0.309286780  0.741453380  0.267959750
     0.384023030  0.688698760  0.566455210
     0.166765770  0.761914780  0.106381600
     0.145008760  0.777587070  0.411852740
     0.422718310  0.991544910  0.268027310
     0.377737540  0.945310070  0.590925650
     0.477563390  0.808700190  0.185321140
     0.440804600  0.869538620  0.483365540
     0.234484590  0.934279950  0.191899200
     0.188870300  0.859219950  0.519233570
     0.278047300  0.576667420  0.358149440
     0.029693650  0.641605210  0.326713360
     0.917397570  0.533953860  0.679901810
     0.558936860  0.987112910  0.104242560
     0.576514180  0.079560130  0.441229100
     0.818402230  0.194216080  0.256218100
     0.786288710  0.201284450  0.556194920
     0.651463830  0.236125840  0.108005680
     0.659781030  0.323992910  0.409940360
     0.880049050  0.444190060  0.283287380
     0.926723630  0.427074910  0.585683000
     0.976088160  0.328623690  0.185624160
     0.947427580  0.325797120  0.486854530
     0.717237120  0.404613360  0.194278260
     0.707424190  0.435157970  0.514232000
     0.759774050  0.096805540  0.359557990
     0.667734830  0.097950720  0.649970780
     0.509230030  0.185260820  0.337651730
     0.393330740  0.152405270  0.661106500
     0.555169270  0.488305960  0.105449850
     0.588838090  0.578330570  0.437799000
     0.827126940  0.694994720  0.251159150
     0.845101920  0.717522130  0.584794810
     0.655579720  0.735173520  0.107241830
     0.649412750  0.830028500  0.410661540
     0.890537430  0.943917800  0.281303810
     0.887972430  0.978250910  0.593509400
     0.986075910  0.833925820  0.182596780
     0.937623570  0.827905250  0.485738310
     0.727744020  0.908842650  0.191363940
     0.694680230  0.905301360  0.519017660
     0.777189760  0.621330640  0.359507640
     0.669189330  0.579153010  0.644872780
     0.521155360  0.680751250  0.333947090
     0.418306070  0.586738020  0.679335830
     0.572575090  0.345998650  0.688305900
     0.538650760  0.259402920  0.579044470
     0.826756130  0.775127940  0.697914180
     0.121645990  0.366722510  0.674150560
     0.177236420  0.643993000  0.632630420
     0.608827100  0.553782330  0.758496160
     0.364318980  0.693364080  0.799502340
     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
     0.616032900  0.223220120  0.556669160
     0.080998920  0.011321390  0.619678930
     0.766948860  0.854437430  0.694388590
     0.151018300  0.270871990  0.676574730
     0.133099170  0.608865900  0.666995760
     0.703912290  0.540143450  0.769683060
     0.451697250  0.645696520  0.801070930
     0.345535650  0.694372600  0.758609680

  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
   0.30190917  0.08757633  0.60831081
   0.10150509  0.39480089  0.14939673
   0.09450093  0.37925499  0.46228763
   0.35254435  0.36814289  0.22834992
   0.34614178  0.34408149  0.53605151
   0.12993119  0.62848188  0.38169437
   0.38068787  0.62155187  0.30638249
   0.33161889  0.58864220  0.61832218
   0.11459175  0.89331557  0.14630374
   0.08936304  0.87328710  0.46328437
   0.36069578  0.86904662  0.22821526
   0.34788296  0.83760805  0.53940622
   0.62587117  0.17049283  0.38645017
   0.87054201  0.09620575  0.30792161
   0.81488791  0.12130733  0.61668025
   0.59774167  0.36630320  0.14825879
   0.60109473  0.42198262  0.46070599
   0.84797738  0.34485118  0.22920762
   0.84030426  0.35300915  0.53587113
   0.63324987  0.67611866  0.38486617
   0.87693946  0.60192253  0.30479567
   0.81815530  0.65442204  0.64946778
   0.60504826  0.86682881  0.14732118
   0.59111492  0.92217483  0.46294646
   0.85807497  0.84760280  0.22615601
   0.84335801  0.85531765  0.54439291
   0.96557696  0.38575388  0.65126930
   0.54364149  0.21555505  0.64722047
   0.56605343  0.51439907  0.69276846
   0.07254771  0.01451423  0.10307387
   0.08246228  0.02803295  0.43821017
   0.30243390  0.24005419  0.26813621
   0.29721986  0.18555196  0.55154934
   0.15537760  0.26797347  0.10732306
   0.15714734  0.27586708  0.41471121
   0.41913392  0.48887360  0.26761363
   0.36089241  0.43514555  0.59453977
   0.46614567  0.30822031  0.18381354
   0.44940489  0.37423092  0.48038283
   0.22367893  0.43480424  0.19412854
   0.20026019  0.40727144  0.51298472
   0.26830347  0.06955468  0.35602196
   0.15148721  0.06837999  0.63752243
   0.01497702  0.14399564  0.33585402
   0.89692158  0.22946055  0.65872621
   0.05175209  0.51963281  0.10943708
   0.07186350  0.52638876  0.43099467
   0.30928678  0.74145338  0.26795975
   0.38402303  0.68869876  0.56645521
   0.16676577  0.76191478  0.10638160
   0.14500876  0.77758707  0.41185274
   0.42271831  0.99154491  0.26802731
   0.37773754  0.94531007  0.59092565
   0.47756339  0.80870019  0.18532114
   0.44080460  0.86953862  0.48336554
   0.23448459  0.93427995  0.19189920
   0.18887030  0.85921995  0.51923357
   0.27804730  0.57666742  0.35814944
   0.02969365  0.64160521  0.32671336
   0.91739757  0.53395386  0.67990181
   0.55893686  0.98711291  0.10424256
   0.57651418  0.07956013  0.44122910
   0.81840223  0.19421608  0.25621810
   0.78628871  0.20128445  0.55619492
   0.65146383  0.23612584  0.10800568
   0.65978103  0.32399291  0.40994036
   0.88004905  0.44419006  0.28328738
   0.92672363  0.42707491  0.58568300
   0.97608816  0.32862369  0.18562416
   0.94742758  0.32579712  0.48685453
   0.71723712  0.40461336  0.19427826
   0.70742419  0.43515797  0.51423200
   0.75977405  0.09680554  0.35955799
   0.66773483  0.09795072  0.64997078
   0.50923003  0.18526082  0.33765173
   0.39333074  0.15240527  0.66110650
   0.55516927  0.48830596  0.10544985
   0.58883809  0.57833057  0.43779900
   0.82712694  0.69499472  0.25115915
   0.84510192  0.71752213  0.58479481
   0.65557972  0.73517352  0.10724183
   0.64941275  0.83002850  0.41066154
   0.89053743  0.94391780  0.28130381
   0.88797243  0.97825091  0.59350940
   0.98607591  0.83392582  0.18259678
   0.93762357  0.82790525  0.48573831
   0.72774402  0.90884265  0.19136394
   0.69468023  0.90530136  0.51901766
   0.77718976  0.62133064  0.35950764
   0.66918933  0.57915301  0.64487278
   0.52115536  0.68075125  0.33394709
   0.41830607  0.58673802  0.67933583
   0.57257509  0.34599865  0.68830590
   0.53865076  0.25940292  0.57904447
   0.82675613  0.77512794  0.69791418
   0.12164599  0.36672251  0.67415056
   0.17723642  0.64399300  0.63263042
   0.60882710  0.55378233  0.75849616
   0.36431898  0.69336408  0.79950234
   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
   0.61603290  0.22322012  0.55666916
   0.08099892  0.01132139  0.61967893
   0.76694886  0.85443743  0.69438859
   0.15101830  0.27087199  0.67657473
   0.13309917  0.60886590  0.66699576
   0.70391229  0.54014345  0.76968306
   0.45169725  0.64569652  0.80107093
   0.34553565  0.69437260  0.75860968
 
 position of ions in cartesian coordinates  (Angst):
   1.25824390  1.24101145  9.03690520
   3.65212271  1.18155697  7.18929855
   2.94189956  0.85337178 14.25131100
   0.98909808  3.84706621  3.50001878
   0.92084730  3.69558198 10.83032666
   3.43530496  3.58730213  5.34970885
   3.37291627  3.35284014 12.55844324
   1.26609109  6.12412855  8.94221356
   3.70954443  6.05660032  7.17783093
   3.23140058  5.73591796 14.48585417
   1.11661868  8.70475278  3.42755720
   0.87078206  8.50958895 10.85367797
   3.51473510  8.46826836  5.34655408
   3.38988288  8.16192087 12.63703631
   6.09868896  1.66133669  9.05363092
   8.48283992  0.93745961  7.21388894
   7.94052856  1.18205744 14.44738756
   5.82458611  3.56937560  3.47335949
   5.85725940  4.11193368 10.79327251
   8.26296294  3.36034025  5.36980277
   8.18819361  3.43983412 12.55421735
   6.17058937  6.58831658  9.01652147
   8.54517872  5.86532575  7.14065542
   7.97236705  6.37689777 15.21552332
   5.89578386  8.44665731  3.45139346
   5.76001294  8.98596664 10.84576152
   8.36135709  8.25931292  5.29831063
   8.21795032  8.33448888 12.75386289
   9.40889088  3.75890925 15.25772875
   5.29741664  2.10043738 15.16287406
   5.51580576  5.01246915 16.22995779
   0.70692810  0.14143130  2.41478164
   0.80353884  0.27316204 10.26624764
   2.94701270  2.33916484  6.28180932
   2.89620543  1.80807767 12.92152144
   1.51404906  2.61121924  2.51433031
   1.53129397  2.68813710  9.71572152
   4.08417504  4.76374080  6.26956649
   3.51665113  4.24019749 13.92868748
   4.54227258  3.00339733  4.30632479
   4.37914506  3.64662584 11.25425522
   2.17959907  4.23687165  4.54798131
   1.95139937  3.96858324 12.01804187
   2.61443487  0.67776306  8.34076855
   1.47613985  0.66631650 14.93567148
   0.14594088  1.40313959  7.86828051
   8.73989089  2.23593703 15.43242686
   0.50428893  5.06346838  2.56385689
   0.70026094  5.12930052 10.09720521
   3.01378936  7.22495900  6.27767528
   3.74204329  6.71090110 13.27073139
   1.62501903  7.42434143  2.49227408
   1.41301176  7.57705724  9.64875420
   4.11910248  9.66193090  6.27925805
   3.68079547  9.21140382 13.84401703
   4.65353049  7.88023344  4.34164437
   4.29534108  8.47306257 11.32413319
   2.28489288  9.10392280  4.49575305
   1.84041264  8.37251414 12.16443792
   2.70938187  5.61923187  8.39061047
   0.28934443  6.25200648  7.65413605
   8.93941549  5.20301728 15.92852204
   5.44645962  9.61874407  2.44216134
   5.61773865  0.77525937 10.33697416
   7.97477322  1.89250363  6.00259566
   7.66184880  1.96138009 13.03035660
   6.34807203  2.30088575  2.53032251
   6.42911749  3.15709059  9.60395157
   8.57547956  4.32833009  6.63676609
   9.03029160  4.16155459 13.72119391
   9.51131538  3.20221439  4.34874342
   9.23203752  3.17467139 11.40587214
   6.98898801  3.94268206  4.55148891
   6.89336768  4.24031851 12.04726274
   7.40348147  0.94330416  8.42360953
   6.50662186  0.95446316 15.22730744
   4.96210037  1.80524071  7.91039668
   3.83274060  1.48508572 15.48819153
   5.40974702  4.75820953  2.47044534
   5.73782678  5.63543814 10.25661488
   8.05978958  6.77225095  5.88407620
   8.23494354  6.99176524 13.70038567
   6.38817858  7.16376603  2.51242728
   6.32808565  8.08806331  9.62084715
   8.67768169  9.19783710  6.59029564
   8.65268751  9.53238991 13.90454830
   9.60863921  8.12604005  4.27781893
   9.13650411  8.06737369 11.37972169
   7.09137061  8.85605361  4.48321315
   6.76918646  8.82154615 12.15937965
   7.57318572  6.05444458  8.42242995
   6.52079497  5.64345226 15.10787313
   5.07830460  6.63345802  7.82360556
   4.07610820  5.71736302 15.91526244
   5.57935490  3.37152157 16.12541037
   5.24878537  2.52770506 13.56566855
   8.05617629  7.55309469 16.35051008
   1.18535745  3.57346149 15.79378359
   1.72704839  6.27527387 14.82106304
   5.93260609  5.39623223 17.76980532
   3.55004072  6.75636147 18.73048498
   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
   6.00282171  2.17512828 13.04146695
   0.78927940  0.11031925 14.51763967
   7.47339512  8.32591174 16.26791368
   1.47157064  2.63946335 15.85057627
   1.29696090  5.93298417 15.62616323
   6.85914661  5.26333062 18.03188843
   4.40148255  6.29187351 18.76723341
   3.36700995  6.76618881 17.77246483
 


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


 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   426155. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12089. 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         1352
 Maximum index for augmentation-charges         1353 (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) : 0.4231991E+04  (-0.2386399E+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  =     45940.01751646
  -Hartree energ DENC   =    -76044.89080377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.83588721
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =        -0.00782676
  eigenvalues    EBANDS =     -1936.02328308
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4231.99140647 eV

  energy without entropy =     4231.99923323  energy(sigma->0) =     4231.99401539


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




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



 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.4662651E+04  (-0.4559660E+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  =     45940.01751646
  -Hartree energ DENC   =    -76044.89080377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.83588721
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02127428
  eigenvalues    EBANDS =     -6598.70386003
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -430.66006944 eV

  energy without entropy =     -430.68134372  energy(sigma->0) =     -430.66716087


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5128468E+03  (-0.5106305E+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  =     45940.01751646
  -Hartree energ DENC   =    -76044.89080377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.83588721
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01265913
  eigenvalues    EBANDS =     -7111.54206304
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -943.50688761 eV

  energy without entropy =     -943.51954674  energy(sigma->0) =     -943.51110732


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.1221077E+02  (-0.1216530E+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  =     45940.01751646
  -Hartree energ DENC   =    -76044.89080377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.83588721
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01254162
  eigenvalues    EBANDS =     -7123.75271986
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.71766193 eV

  energy without entropy =     -955.73020355  energy(sigma->0) =     -955.72184247


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.4010575E+00  (-0.4005062E+00)
 number of electron     559.9999930 magnetization 
 augmentation part       51.8872916 magnetization 

 Broyden mixing:
  rms(total) = 0.81252E+01    rms(broyden)= 0.81196E+01
  rms(prec ) = 0.84368E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45940.01751646
  -Hartree energ DENC   =    -76044.89080377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.83588721
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01250876
  eigenvalues    EBANDS =     -7124.15374448
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -956.11871942 eV

  energy without entropy =     -956.13122818  energy(sigma->0) =     -956.12288901


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) : 0.1080690E+03  (-0.4709939E+02)
 number of electron     559.9999943 magnetization 
 augmentation part       42.2437523 magnetization 

 Broyden mixing:
  rms(total) = 0.37636E+01    rms(broyden)= 0.37613E+01
  rms(prec ) = 0.37963E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1346
  1.1346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45940.01751646
  -Hartree energ DENC   =    -77350.01238479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.81610467
  PAW double counting   =     45916.61719473   -45519.98458285
  entropy T*S    EENTRO =         0.01159582
  eigenvalues    EBANDS =     -5771.23230758
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -848.04969255 eV

  energy without entropy =     -848.06128837  energy(sigma->0) =     -848.05355782


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




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



 eigenvalue-minimisations  :  3543
 total energy-change (2. order) : 0.4673967E+00  (-0.1437710E+01)
 number of electron     559.9999944 magnetization 
 augmentation part       41.5644837 magnetization 

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

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45940.01751646
  -Hartree energ DENC   =    -77558.16622588
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1810.97574698
  PAW double counting   =     65580.51119500   -65183.54772897
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5574.10156623
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.58229581 eV

  energy without entropy =     -847.59389165  energy(sigma->0) =     -847.58616109


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




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



 eigenvalue-minimisations  :  3147
 total energy-change (2. order) : 0.3364560E+00  (-0.9555709E-01)
 number of electron     559.9999944 magnetization 
 augmentation part       41.7780362 magnetization 

 Broyden mixing:
  rms(total) = 0.59254E+00    rms(broyden)= 0.59253E+00
  rms(prec ) = 0.60981E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5584
  1.0866  1.0866  2.5020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45940.01751646
  -Hartree energ DENC   =    -77655.26867044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1814.95909113
  PAW double counting   =     75640.35887389   -75243.44916583
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5480.59225186
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.24583981 eV

  energy without entropy =     -847.25743566  energy(sigma->0) =     -847.24970509


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.4540531E-01  (-0.4103059E-01)
 number of electron     559.9999944 magnetization 
 augmentation part       41.7033487 magnetization 

 Broyden mixing:
  rms(total) = 0.85699E-01    rms(broyden)= 0.85655E-01
  rms(prec ) = 0.96217E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5026
  2.5212  1.0379  1.0379  1.4134

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45940.01751646
  -Hartree energ DENC   =    -77779.37461796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.87410542
  PAW double counting   =     83483.59895399   -83087.26357623
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5361.78158302
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.20043450 eV

  energy without entropy =     -847.21203034  energy(sigma->0) =     -847.20429978


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




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



 eigenvalue-minimisations  :  3147
 total energy-change (2. order) :-0.6497132E-02  (-0.7026344E-02)
 number of electron     559.9999944 magnetization 
 augmentation part       41.6601689 magnetization 

 Broyden mixing:
  rms(total) = 0.58694E-01    rms(broyden)= 0.58664E-01
  rms(prec ) = 0.66938E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3878
  2.5548  1.6744  1.0277  1.0277  0.6543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45940.01751646
  -Hartree energ DENC   =    -77802.54282196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.42571355
  PAW double counting   =     83036.44419137   -82640.07251141
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5339.20778649
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.20693163 eV

  energy without entropy =     -847.21852748  energy(sigma->0) =     -847.21079691


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.1436750E-03  (-0.6441143E-03)
 number of electron     559.9999944 magnetization 
 augmentation part       41.6737235 magnetization 

 Broyden mixing:
  rms(total) = 0.33026E-01    rms(broyden)= 0.33023E-01
  rms(prec ) = 0.41911E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4772
  2.5020  2.2588  1.0304  1.0304  1.0206  1.0206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45940.01751646
  -Hartree energ DENC   =    -77813.28444006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.52952135
  PAW double counting   =     82824.40935073   -82427.95592126
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5328.65158202
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.20678796 eV

  energy without entropy =     -847.21838380  energy(sigma->0) =     -847.21065324


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




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



 eigenvalue-minimisations  :  3048
 total energy-change (2. order) :-0.1503992E-02  (-0.7025729E-03)
 number of electron     559.9999944 magnetization 
 augmentation part       41.6743581 magnetization 

 Broyden mixing:
  rms(total) = 0.11705E-01    rms(broyden)= 0.11693E-01
  rms(prec ) = 0.20749E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5054
  2.9592  2.5197  1.1479  1.1479  0.9005  0.9312  0.9312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45940.01751646
  -Hartree energ DENC   =    -77830.19290605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.66847138
  PAW double counting   =     82506.63558896   -82110.11602907
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5311.94970047
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.20829195 eV

  energy without entropy =     -847.21988779  energy(sigma->0) =     -847.21215723


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




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



 eigenvalue-minimisations  :  3201
 total energy-change (2. order) :-0.3413074E-02  (-0.4302141E-03)
 number of electron     559.9999944 magnetization 
 augmentation part       41.6795312 magnetization 

 Broyden mixing:
  rms(total) = 0.13427E-01    rms(broyden)= 0.13421E-01
  rms(prec ) = 0.17549E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5045
  3.1312  2.5401  1.1514  1.1514  1.1458  1.1458  0.8850  0.8850

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45940.01751646
  -Hartree energ DENC   =    -77842.67980939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.73874418
  PAW double counting   =     82411.59154727   -82015.02422303
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5299.58424735
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.21170502 eV

  energy without entropy =     -847.22330087  energy(sigma->0) =     -847.21557031


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




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



 eigenvalue-minimisations  :  3129
 total energy-change (2. order) :-0.3997161E-02  (-0.2799512E-03)
 number of electron     559.9999944 magnetization 
 augmentation part       41.6787670 magnetization 

 Broyden mixing:
  rms(total) = 0.93620E-02    rms(broyden)= 0.93537E-02
  rms(prec ) = 0.12236E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6044
  3.5214  2.4445  2.2331  1.1350  1.1350  0.8952  1.0323  1.0216  1.0216

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45940.01751646
  -Hartree energ DENC   =    -77849.90170959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.76488674
  PAW double counting   =     82460.87553624   -82064.30821286
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5292.39248602
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.21570219 eV

  energy without entropy =     -847.22729803  energy(sigma->0) =     -847.21956747


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




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



 eigenvalue-minimisations  :  3048
 total energy-change (2. order) :-0.4907103E-02  (-0.1231185E-03)
 number of electron     559.9999944 magnetization 
 augmentation part       41.6767541 magnetization 

 Broyden mixing:
  rms(total) = 0.35989E-02    rms(broyden)= 0.35927E-02
  rms(prec ) = 0.53621E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7145
  4.8308  2.7754  2.4843  1.0797  1.0797  1.0855  1.0855  0.9230  0.9230  0.8784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45940.01751646
  -Hartree energ DENC   =    -77858.53849423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.79887420
  PAW double counting   =     82559.57615218   -82163.01646545
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5283.78695929
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.22060929 eV

  energy without entropy =     -847.23220513  energy(sigma->0) =     -847.22447457


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




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



 eigenvalue-minimisations  :  3147
 total energy-change (2. order) :-0.2179723E-02  (-0.4036962E-04)
 number of electron     559.9999944 magnetization 
 augmentation part       41.6754665 magnetization 

 Broyden mixing:
  rms(total) = 0.36523E-02    rms(broyden)= 0.36510E-02
  rms(prec ) = 0.43173E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7117
  5.3378  2.8240  2.4701  1.0163  1.0163  1.0253  1.0253  1.1502  1.1502  0.9610
  0.8526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45940.01751646
  -Hartree energ DENC   =    -77862.54078344
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.80331183
  PAW double counting   =     82574.49984157   -82177.94423293
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5279.78720934
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.22278901 eV

  energy without entropy =     -847.23438486  energy(sigma->0) =     -847.22665429


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




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



 eigenvalue-minimisations  :  3084
 total energy-change (2. order) :-0.1049005E-02  (-0.1862359E-04)
 number of electron     559.9999944 magnetization 
 augmentation part       41.6756517 magnetization 

 Broyden mixing:
  rms(total) = 0.24426E-02    rms(broyden)= 0.24410E-02
  rms(prec ) = 0.29160E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7315
  5.6611  2.8274  2.4548  1.3479  1.3479  1.2909  1.0546  1.0546  0.8792  0.8792
  0.9900  0.9900

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45940.01751646
  -Hartree energ DENC   =    -77863.62804234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.79843082
  PAW double counting   =     82559.25809247   -82162.70305865
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5278.69554361
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.22383802 eV

  energy without entropy =     -847.23543386  energy(sigma->0) =     -847.22770330


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




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



 eigenvalue-minimisations  :  2373
 total energy-change (2. order) :-0.7364708E-03  (-0.2709240E-05)
 number of electron     559.9999944 magnetization 
 augmentation part       41.6758803 magnetization 

 Broyden mixing:
  rms(total) = 0.13465E-02    rms(broyden)= 0.13462E-02
  rms(prec ) = 0.17117E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8719
  6.9004  3.2369  2.5463  2.4615  0.9662  0.9662  1.1780  1.1780  0.8665  1.0407
  1.0407  0.9769  0.9769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45940.01751646
  -Hartree energ DENC   =    -77864.30751392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.79515773
  PAW double counting   =     82548.51018149   -82151.95592234
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5278.01276074
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.22457449 eV

  energy without entropy =     -847.23617033  energy(sigma->0) =     -847.22843977


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




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



 eigenvalue-minimisations  :  2670
 total energy-change (2. order) :-0.5436881E-03  (-0.3897371E-05)
 number of electron     559.9999944 magnetization 
 augmentation part       41.6762380 magnetization 

 Broyden mixing:
  rms(total) = 0.73316E-03    rms(broyden)= 0.73250E-03
  rms(prec ) = 0.87916E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8621
  7.1018  3.4172  2.6200  2.4767  1.2482  1.2482  0.9884  0.9884  1.0318  1.0318
  0.8711  0.8711  1.0875  1.0875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45940.01751646
  -Hartree energ DENC   =    -77865.00527028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.79249015
  PAW double counting   =     82541.78007470   -82145.22652028
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5277.31217576
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.22511817 eV

  energy without entropy =     -847.23671402  energy(sigma->0) =     -847.22898346


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




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



 eigenvalue-minimisations  :  2706
 total energy-change (2. order) :-0.9657523E-04  (-0.3307196E-05)
 number of electron     559.9999944 magnetization 
 augmentation part       41.6759594 magnetization 

 Broyden mixing:
  rms(total) = 0.69154E-03    rms(broyden)= 0.69036E-03
  rms(prec ) = 0.76602E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8211
  7.3599  3.5486  2.8050  2.4762  1.2583  1.2583  0.9838  0.9838  1.1253  1.1253
  0.9061  0.9061  0.9485  0.8157  0.8157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45940.01751646
  -Hartree energ DENC   =    -77865.14395229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.79542880
  PAW double counting   =     82543.11389152   -82146.56019799
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5277.17666808
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.22521475 eV

  energy without entropy =     -847.23681060  energy(sigma->0) =     -847.22908003


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




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



 eigenvalue-minimisations  :  2004
 total energy-change (2. order) :-0.3274262E-04  (-0.3491655E-06)
 number of electron     559.9999944 magnetization 
 augmentation part       41.6761105 magnetization 

 Broyden mixing:
  rms(total) = 0.59858E-03    rms(broyden)= 0.59854E-03
  rms(prec ) = 0.64621E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8241
  7.4030  3.7510  2.8205  2.4522  1.6042  1.2777  1.2777  1.0558  1.0558  0.8570
  0.8991  0.8991  0.9712  0.9712  0.9454  0.9454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45940.01751646
  -Hartree energ DENC   =    -77865.19283403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.79509990
  PAW double counting   =     82542.45048232   -82145.89573215
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5277.12854683
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.22524749 eV

  energy without entropy =     -847.23684334  energy(sigma->0) =     -847.22911277


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




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



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.1958021E-04  (-0.2098926E-06)
 number of electron     559.9999944 magnetization 
 augmentation part       41.6761352 magnetization 

 Broyden mixing:
  rms(total) = 0.27562E-03    rms(broyden)= 0.27550E-03
  rms(prec ) = 0.31020E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9049
  7.8363  4.6841  2.9338  2.4922  2.2284  1.2527  1.2527  1.0080  1.0080  1.0246
  1.0246  0.8685  0.8685  0.9905  0.9905  0.9603  0.9603

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45940.01751646
  -Hartree energ DENC   =    -77865.23354071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.79573529
  PAW double counting   =     82544.66130841   -82148.10602664
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5277.08902671
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.22526707 eV

  energy without entropy =     -847.23686292  energy(sigma->0) =     -847.22913235


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




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



 eigenvalue-minimisations  :  1977
 total energy-change (2. order) :-0.8203184E-05  (-0.1614786E-06)
 number of electron     559.9999944 magnetization 
 augmentation part       41.6761352 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45940.01751646
  -Hartree energ DENC   =    -77865.29475065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.79631227
  PAW double counting   =     82545.24844459   -82148.69289140
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5277.02867339
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.22527528 eV

  energy without entropy =     -847.23687112  energy(sigma->0) =     -847.22914056


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




 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 -90.3128       2 -90.2999       3 -90.2509       4 -89.9475       5 -90.0603
       6 -90.2172       7 -90.4293       8 -90.1728       9 -90.2380      10 -90.2337
      11 -89.9183      12 -90.4461      13 -90.2039      14 -90.3766      15 -90.4611
      16 -90.2812      17 -91.1959      18 -89.9641      19 -90.4032      20 -90.1888
      21 -90.4788      22 -90.2430      23 -90.1687      24 -90.6432      25 -89.9414
      26 -90.5923      27 -90.1820      28 -91.1995      29 -90.7863      30 -90.7025
      31 -90.4979      32 -75.4324      33 -76.3293      34 -76.1495      35 -76.0065
      36 -76.4479      37 -76.1233      38 -76.1400      39 -75.9741      40 -76.0570
      41 -76.2383      42 -76.0645      43 -75.7042      44 -76.1975      45 -76.3187
      46 -76.1986      47 -76.7580      48 -75.4619      49 -75.9635      50 -76.0988
      51 -76.2224      52 -76.4119      53 -76.1958      54 -76.1573      55 -76.2260
      56 -76.0436      57 -76.3540      58 -76.0435      59 -76.3642      60 -76.1145
      61 -76.0662      62 -76.4988      63 -75.4646      64 -76.5223      65 -76.1318
      66 -76.9472      67 -76.5037      68 -76.4350      69 -76.1138      70 -76.6042
      71 -76.0670      72 -76.3744      73 -76.0522      74 -76.5564      75 -76.2755
      76 -76.7906      77 -76.2922      78 -76.4021      79 -75.4918      80 -76.1127
      81 -76.0846      82 -76.5174      83 -76.4843      84 -76.2484      85 -76.1579
      86 -76.9550      87 -76.0417      88 -76.5396      89 -76.0338      90 -76.4955
      91 -76.1777      92 -76.2939      93 -76.1876      94 -76.3125      95 -76.6138
      96 -76.6125      97 -76.2816      98 -76.4098      99 -76.0763     100 -76.4439
     101 -74.6968     102 -38.9201     103 -40.6567     104 -38.9555     105 -40.6044
     106 -38.9380     107 -40.7094     108 -38.9670     109 -40.6864     110 -40.5084
     111 -40.3227     112 -40.5491     113 -40.3033     114 -40.1751     115 -40.6828
     116 -38.6708     117 -38.7266
 
 
 
 E-fermi :  -1.2117     XC(G=0):  -6.1500     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4567      2.00000
      2     -21.8831      2.00000
      3     -21.8708      2.00000
      4     -21.7360      2.00000
      5     -21.6399      2.00000
      6     -21.6182      2.00000
      7     -21.5646      2.00000
      8     -21.4806      2.00000
      9     -21.4567      2.00000
     10     -21.4093      2.00000
     11     -21.3852      2.00000
     12     -21.3622      2.00000
     13     -21.3013      2.00000
     14     -21.2415      2.00000
     15     -21.1352      2.00000
     16     -21.1090      2.00000
     17     -21.1001      2.00000
     18     -21.0837      2.00000
     19     -21.0465      2.00000
     20     -21.0187      2.00000
     21     -20.9566      2.00000
     22     -20.8813      2.00000
     23     -20.8749      2.00000
     24     -20.7857      2.00000
     25     -20.7739      2.00000
     26     -20.7385      2.00000
     27     -20.6479      2.00000
     28     -20.5738      2.00000
     29     -20.5505      2.00000
     30     -20.5083      2.00000
     31     -20.4637      2.00000
     32     -20.4172      2.00000
     33     -20.3935      2.00000
     34     -20.3609      2.00000
     35     -20.3315      2.00000
     36     -20.3276      2.00000
     37     -20.3100      2.00000
     38     -20.2612      2.00000
     39     -20.1961      2.00000
     40     -20.1641      2.00000
     41     -20.1474      2.00000
     42     -20.1337      2.00000
     43     -20.1304      2.00000
     44     -20.0798      2.00000
     45     -20.0730      2.00000
     46     -20.0491      2.00000
     47     -20.0050      2.00000
     48     -19.9799      2.00000
     49     -19.9600      2.00000
     50     -19.9468      2.00000
     51     -19.9219      2.00000
     52     -19.9021      2.00000
     53     -19.8845      2.00000
     54     -19.8587      2.00000
     55     -19.8524      2.00000
     56     -19.8118      2.00000
     57     -19.8050      2.00000
     58     -19.7780      2.00000
     59     -19.7616      2.00000
     60     -19.7357      2.00000
     61     -19.7289      2.00000
     62     -19.7036      2.00000
     63     -19.6914      2.00000
     64     -19.6777      2.00000
     65     -19.6552      2.00000
     66     -19.6483      2.00000
     67     -19.5725      2.00000
     68     -19.5407      2.00000
     69     -19.5025      2.00000
     70     -19.4073      2.00000
     71     -11.7215      2.00000
     72     -11.2906      2.00000
     73     -11.1709      2.00000
     74     -10.9758      2.00000
     75     -10.9404      2.00000
     76     -10.9106      2.00000
     77     -10.8822      2.00000
     78     -10.7800      2.00000
     79     -10.7684      2.00000
     80     -10.7409      2.00000
     81     -10.4997      2.00000
     82     -10.1067      2.00000
     83     -10.0036      2.00000
     84      -9.9854      2.00000
     85      -9.9683      2.00000
     86      -9.9509      2.00000
     87      -9.9373      2.00000
     88      -9.8778      2.00000
     89      -9.8629      2.00000
     90      -9.7252      2.00000
     91      -9.6523      2.00000
     92      -9.5405      2.00000
     93      -9.1532      2.00000
     94      -9.0794      2.00000
     95      -8.9738      2.00000
     96      -8.9358      2.00000
     97      -8.8638      2.00000
     98      -8.8348      2.00000
     99      -8.8188      2.00000
    100      -8.7506      2.00000
    101      -8.7270      2.00000
    102      -8.6443      2.00000
    103      -8.5952      2.00000
    104      -8.5173      2.00000
    105      -8.4726      2.00000
    106      -8.3934      2.00000
    107      -8.3042      2.00000
    108      -8.2466      2.00000
    109      -8.1588      2.00000
    110      -8.1308      2.00000
    111      -8.1153      2.00000
    112      -8.0376      2.00000
    113      -8.0204      2.00000
    114      -7.9913      2.00000
    115      -7.9796      2.00000
    116      -7.9640      2.00000
    117      -7.9413      2.00000
    118      -7.9190      2.00000
    119      -7.8873      2.00000
    120      -7.8819      2.00000
    121      -7.8716      2.00000
    122      -7.8408      2.00000
    123      -7.8145      2.00000
    124      -7.7777      2.00000
    125      -7.7269      2.00000
    126      -7.6959      2.00000
    127      -7.6773      2.00000
    128      -7.6381      2.00000
    129      -7.6026      2.00000
    130      -7.5463      2.00000
    131      -7.5358      2.00000
    132      -7.4821      2.00000
    133      -7.4711      2.00000
    134      -7.4224      2.00000
    135      -7.4127      2.00000
    136      -7.3660      2.00000
    137      -7.2752      2.00000
    138      -7.2427      2.00000
    139      -7.1672      2.00000
    140      -7.1486      2.00000
    141      -6.9523      2.00000
    142      -6.6859      2.00000
    143      -6.2426      2.00000
    144      -6.0239      2.00000
    145      -5.9596      2.00000
    146      -5.8130      2.00000
    147      -5.7507      2.00000
    148      -5.7482      2.00000
    149      -5.6882      2.00000
    150      -5.6655      2.00000
    151      -5.6312      2.00000
    152      -5.6176      2.00000
    153      -5.5642      2.00000
    154      -5.5245      2.00000
    155      -5.5034      2.00000
    156      -5.4739      2.00000
    157      -5.4540      2.00000
    158      -5.4419      2.00000
    159      -5.3963      2.00000
    160      -5.3891      2.00000
    161      -5.3829      2.00000
    162      -5.3624      2.00000
    163      -5.3517      2.00000
    164      -5.3132      2.00000
    165      -5.2450      2.00000
    166      -5.2391      2.00000
    167      -5.2083      2.00000
    168      -5.1764      2.00000
    169      -5.1019      2.00000
    170      -5.0644      2.00000
    171      -5.0481      2.00000
    172      -5.0360      2.00000
    173      -5.0178      2.00000
    174      -4.9951      2.00000
    175      -4.9796      2.00000
    176      -4.9422      2.00000
    177      -4.9186      2.00000
    178      -4.9007      2.00000
    179      -4.8678      2.00000
    180      -4.8535      2.00000
    181      -4.8333      2.00000
    182      -4.8269      2.00000
    183      -4.8080      2.00000
    184      -4.7971      2.00000
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    186      -4.7232      2.00000
    187      -4.7039      2.00000
    188      -4.6965      2.00000
    189      -4.6856      2.00000
    190      -4.6731      2.00000
    191      -4.6373      2.00000
    192      -4.6053      2.00000
    193      -4.5826      2.00000
    194      -4.5771      2.00000
    195      -4.5332      2.00000
    196      -4.5089      2.00000
    197      -4.4954      2.00000
    198      -4.4631      2.00000
    199      -4.4449      2.00000
    200      -4.4300      2.00000
    201      -4.3957      2.00000
    202      -4.3915      2.00000
    203      -4.3537      2.00000
    204      -4.3354      2.00000
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    206      -4.2934      2.00000
    207      -4.2817      2.00000
    208      -4.2571      2.00000
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    210      -4.2134      2.00000
    211      -4.1880      2.00000
    212      -4.1644      2.00000
    213      -4.1351      2.00000
    214      -4.1083      2.00000
    215      -4.0787      2.00000
    216      -4.0551      2.00000
    217      -4.0205      2.00000
    218      -3.9756      2.00000
    219      -3.9677      2.00000
    220      -3.9426      2.00000
    221      -3.9150      2.00000
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    224      -3.8597      2.00000
    225      -3.8484      2.00000
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    227      -3.8040      2.00000
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    230      -3.7323      2.00000
    231      -3.7108      2.00000
    232      -3.6945      2.00000
    233      -3.6729      2.00000
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    236      -3.6022      2.00000
    237      -3.5741      2.00000
    238      -3.5599      2.00000
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    240      -3.4968      2.00000
    241      -3.4755      2.00000
    242      -3.4626      2.00000
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    244      -3.4198      2.00000
    245      -3.3922      2.00000
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    250      -3.2858      2.00000
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    252      -3.2541      2.00000
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    254      -3.2155      2.00000
    255      -3.1973      2.00000
    256      -3.1698      2.00000
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    260      -3.0807      2.00000
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    266      -2.9866      2.00000
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    268      -2.9484      2.00000
    269      -2.8706      2.00000
    270      -2.8413      2.00000
    271      -2.8066      2.00000
    272      -2.7552      2.00000
    273      -2.7218      2.00000
    274      -2.6905      2.00000
    275      -2.6542      2.00000
    276      -2.5559      2.00000
    277      -2.4975      2.00000
    278      -2.4562      2.00000
    279      -2.4197      2.00000
    280      -1.3801      1.99992
    281       2.5520     -0.00000
    282       3.1393     -0.00000
    283       3.6274     -0.00000
    284       4.0220     -0.00000
    285       4.3766      0.00000
    286       4.4682      0.00000
    287       4.4985      0.00000
    288       4.5707      0.00000
    289       4.6149      0.00000
    290       4.8090      0.00000
    291       4.8415      0.00000
    292       5.1091      0.00000
    293       5.1605      0.00000
    294       5.1926      0.00000
    295       5.2394      0.00000
    296       5.2890      0.00000
    297       5.3652      0.00000
    298       5.3789      0.00000
    299       5.4508      0.00000
    300       5.4855      0.00000
    301       5.5896      0.00000
    302       5.6399      0.00000
    303       5.7128      0.00000
    304       5.7153      0.00000
    305       5.8513      0.00000
    306       5.9091      0.00000
    307       5.9921      0.00000
    308       6.0332      0.00000
    309       6.0881      0.00000
    310       6.1208      0.00000
    311       6.1898      0.00000
    312       6.2222      0.00000
    313       6.2536      0.00000
    314       6.2697      0.00000
    315       6.3362      0.00000
    316       6.3474      0.00000
    317       6.3635      0.00000
    318       6.4093      0.00000
    319       6.4508      0.00000
    320       6.5119      0.00000
    321       6.5472      0.00000
    322       6.5580      0.00000
    323       6.5808      0.00000
    324       6.5919      0.00000
    325       6.6321      0.00000
    326       6.6543      0.00000
    327       6.6635      0.00000
    328       6.7427      0.00000
    329       6.7656      0.00000
    330       6.8006      0.00000
    331       6.8276      0.00000
    332       6.8436      0.00000
    333       6.8550      0.00000
    334       6.8777      0.00000
    335       6.8807      0.00000
    336       6.9261      0.00000
    337       6.9906      0.00000
    338       6.9957      0.00000
    339       7.0369      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4395      2.00000
      2     -21.9585      2.00000
      3     -21.8046      2.00000
      4     -21.6980      2.00000
      5     -21.6920      2.00000
      6     -21.5957      2.00000
      7     -21.5503      2.00000
      8     -21.5098      2.00000
      9     -21.4309      2.00000
     10     -21.3842      2.00000
     11     -21.3552      2.00000
     12     -21.3143      2.00000
     13     -21.2958      2.00000
     14     -21.2871      2.00000
     15     -21.2580      2.00000
     16     -21.2375      2.00000
     17     -21.2036      2.00000
     18     -21.1759      2.00000
     19     -20.9842      2.00000
     20     -20.9648      2.00000
     21     -20.8551      2.00000
     22     -20.8245      2.00000
     23     -20.8141      2.00000
     24     -20.7797      2.00000
     25     -20.7066      2.00000
     26     -20.6790      2.00000
     27     -20.6504      2.00000
     28     -20.6036      2.00000
     29     -20.5870      2.00000
     30     -20.5348      2.00000
     31     -20.4668      2.00000
     32     -20.4279      2.00000
     33     -20.4152      2.00000
     34     -20.3558      2.00000
     35     -20.3171      2.00000
     36     -20.2872      2.00000
     37     -20.2390      2.00000
     38     -20.2318      2.00000
     39     -20.2086      2.00000
     40     -20.1981      2.00000
     41     -20.1657      2.00000
     42     -20.1291      2.00000
     43     -20.1110      2.00000
     44     -20.0768      2.00000
     45     -20.0375      2.00000
     46     -20.0211      2.00000
     47     -20.0120      2.00000
     48     -19.9894      2.00000
     49     -19.9730      2.00000
     50     -19.9678      2.00000
     51     -19.9253      2.00000
     52     -19.9174      2.00000
     53     -19.8852      2.00000
     54     -19.8732      2.00000
     55     -19.8516      2.00000
     56     -19.8205      2.00000
     57     -19.8119      2.00000
     58     -19.7708      2.00000
     59     -19.7572      2.00000
     60     -19.7458      2.00000
     61     -19.7336      2.00000
     62     -19.7281      2.00000
     63     -19.7219      2.00000
     64     -19.7036      2.00000
     65     -19.6650      2.00000
     66     -19.6437      2.00000
     67     -19.5634      2.00000
     68     -19.5394      2.00000
     69     -19.5025      2.00000
     70     -19.4074      2.00000
     71     -11.5087      2.00000
     72     -11.3867      2.00000
     73     -11.2097      2.00000
     74     -11.0707      2.00000
     75     -10.9936      2.00000
     76     -10.9026      2.00000
     77     -10.7025      2.00000
     78     -10.6526      2.00000
     79     -10.6040      2.00000
     80     -10.5812      2.00000
     81     -10.5710      2.00000
     82     -10.5127      2.00000
     83     -10.4270      2.00000
     84     -10.3498      2.00000
     85     -10.0218      2.00000
     86      -9.9578      2.00000
     87      -9.8752      2.00000
     88      -9.7806      2.00000
     89      -9.6505      2.00000
     90      -9.3389      2.00000
     91      -9.2686      2.00000
     92      -9.2188      2.00000
     93      -9.1858      2.00000
     94      -9.1628      2.00000
     95      -9.1465      2.00000
     96      -9.1146      2.00000
     97      -9.0765      2.00000
     98      -8.9477      2.00000
     99      -8.8313      2.00000
    100      -8.7796      2.00000
    101      -8.7347      2.00000
    102      -8.6715      2.00000
    103      -8.5965      2.00000
    104      -8.5416      2.00000
    105      -8.4742      2.00000
    106      -8.3563      2.00000
    107      -8.2491      2.00000
    108      -8.2471      2.00000
    109      -8.1509      2.00000
    110      -8.1056      2.00000
    111      -8.0795      2.00000
    112      -8.0310      2.00000
    113      -8.0281      2.00000
    114      -8.0149      2.00000
    115      -7.9891      2.00000
    116      -7.9569      2.00000
    117      -7.9190      2.00000
    118      -7.9085      2.00000
    119      -7.8730      2.00000
    120      -7.8604      2.00000
    121      -7.8290      2.00000
    122      -7.8038      2.00000
    123      -7.7791      2.00000
    124      -7.7437      2.00000
    125      -7.7283      2.00000
    126      -7.7185      2.00000
    127      -7.6971      2.00000
    128      -7.6609      2.00000
    129      -7.6404      2.00000
    130      -7.5742      2.00000
    131      -7.5619      2.00000
    132      -7.5054      2.00000
    133      -7.4584      2.00000
    134      -7.4308      2.00000
    135      -7.4182      2.00000
    136      -7.4085      2.00000
    137      -7.3308      2.00000
    138      -7.1985      2.00000
    139      -7.1652      2.00000
    140      -7.1343      2.00000
    141      -6.9391      2.00000
    142      -6.7239      2.00000
    143      -6.1693      2.00000
    144      -6.0410      2.00000
    145      -5.9421      2.00000
    146      -5.8378      2.00000
    147      -5.7707      2.00000
    148      -5.7232      2.00000
    149      -5.6978      2.00000
    150      -5.6831      2.00000
    151      -5.6543      2.00000
    152      -5.6198      2.00000
    153      -5.5614      2.00000
    154      -5.5403      2.00000
    155      -5.5111      2.00000
    156      -5.4737      2.00000
    157      -5.4401      2.00000
    158      -5.3834      2.00000
    159      -5.3560      2.00000
    160      -5.3479      2.00000
    161      -5.3282      2.00000
    162      -5.3216      2.00000
    163      -5.2916      2.00000
    164      -5.2485      2.00000
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    167      -5.1885      2.00000
    168      -5.1739      2.00000
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    170      -5.1212      2.00000
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    172      -5.0689      2.00000
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    175      -5.0080      2.00000
    176      -4.9909      2.00000
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    178      -4.9527      2.00000
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    180      -4.8752      2.00000
    181      -4.8404      2.00000
    182      -4.8365      2.00000
    183      -4.8127      2.00000
    184      -4.7669      2.00000
    185      -4.7537      2.00000
    186      -4.7370      2.00000
    187      -4.6853      2.00000
    188      -4.6780      2.00000
    189      -4.6473      2.00000
    190      -4.6240      2.00000
    191      -4.6005      2.00000
    192      -4.5805      2.00000
    193      -4.5359      2.00000
    194      -4.5200      2.00000
    195      -4.5084      2.00000
    196      -4.4911      2.00000
    197      -4.4751      2.00000
    198      -4.4652      2.00000
    199      -4.4428      2.00000
    200      -4.4302      2.00000
    201      -4.3900      2.00000
    202      -4.3649      2.00000
    203      -4.3579      2.00000
    204      -4.3391      2.00000
    205      -4.3033      2.00000
    206      -4.2904      2.00000
    207      -4.2629      2.00000
    208      -4.2333      2.00000
    209      -4.2271      2.00000
    210      -4.2154      2.00000
    211      -4.1642      2.00000
    212      -4.1532      2.00000
    213      -4.1282      2.00000
    214      -4.1122      2.00000
    215      -4.0852      2.00000
    216      -4.0724      2.00000
    217      -4.0643      2.00000
    218      -4.0551      2.00000
    219      -3.9743      2.00000
    220      -3.9511      2.00000
    221      -3.9116      2.00000
    222      -3.8751      2.00000
    223      -3.8625      2.00000
    224      -3.8556      2.00000
    225      -3.8404      2.00000
    226      -3.8240      2.00000
    227      -3.8175      2.00000
    228      -3.8120      2.00000
    229      -3.7859      2.00000
    230      -3.7368      2.00000
    231      -3.7309      2.00000
    232      -3.7161      2.00000
    233      -3.6751      2.00000
    234      -3.6710      2.00000
    235      -3.6528      2.00000
    236      -3.6237      2.00000
    237      -3.6009      2.00000
    238      -3.5669      2.00000
    239      -3.5396      2.00000
    240      -3.5267      2.00000
    241      -3.4916      2.00000
    242      -3.4520      2.00000
    243      -3.4332      2.00000
    244      -3.3881      2.00000
    245      -3.3689      2.00000
    246      -3.3462      2.00000
    247      -3.3330      2.00000
    248      -3.3258      2.00000
    249      -3.2947      2.00000
    250      -3.2850      2.00000
    251      -3.2715      2.00000
    252      -3.2596      2.00000
    253      -3.2350      2.00000
    254      -3.2116      2.00000
    255      -3.1682      2.00000
    256      -3.1647      2.00000
    257      -3.1345      2.00000
    258      -3.1109      2.00000
    259      -3.0891      2.00000
    260      -3.0790      2.00000
    261      -3.0681      2.00000
    262      -3.0588      2.00000
    263      -3.0392      2.00000
    264      -3.0121      2.00000
    265      -2.9901      2.00000
    266      -2.9797      2.00000
    267      -2.9541      2.00000
    268      -2.9254      2.00000
    269      -2.8796      2.00000
    270      -2.8762      2.00000
    271      -2.8071      2.00000
    272      -2.7958      2.00000
    273      -2.7348      2.00000
    274      -2.6545      2.00000
    275      -2.6276      2.00000
    276      -2.5795      2.00000
    277      -2.5100      2.00000
    278      -2.4634      2.00000
    279      -2.4596      2.00000
    280      -1.3799      1.99953
    281       2.8422     -0.00000
    282       3.5656     -0.00000
    283       3.6643     -0.00000
    284       3.7291     -0.00000
    285       3.9771     -0.00000
    286       4.1813      0.00000
    287       4.3385      0.00000
    288       4.7486      0.00000
    289       4.7615      0.00000
    290       4.7762      0.00000
    291       4.8325      0.00000
    292       4.8691      0.00000
    293       4.9193      0.00000
    294       5.0947      0.00000
    295       5.1620      0.00000
    296       5.3186      0.00000
    297       5.3765      0.00000
    298       5.4503      0.00000
    299       5.5505      0.00000
    300       5.6282      0.00000
    301       5.6721      0.00000
    302       5.7323      0.00000
    303       5.7701      0.00000
    304       5.7891      0.00000
    305       5.8129      0.00000
    306       5.8888      0.00000
    307       5.9879      0.00000
    308       6.0657      0.00000
    309       6.0991      0.00000
    310       6.1342      0.00000
    311       6.1579      0.00000
    312       6.1848      0.00000
    313       6.2559      0.00000
    314       6.2951      0.00000
    315       6.3037      0.00000
    316       6.3721      0.00000
    317       6.4100      0.00000
    318       6.4393      0.00000
    319       6.5086      0.00000
    320       6.5337      0.00000
    321       6.5537      0.00000
    322       6.5934      0.00000
    323       6.6197      0.00000
    324       6.6565      0.00000
    325       6.6654      0.00000
    326       6.7133      0.00000
    327       6.7423      0.00000
    328       6.7603      0.00000
    329       6.7893      0.00000
    330       6.8154      0.00000
    331       6.8279      0.00000
    332       6.8558      0.00000
    333       6.8671      0.00000
    334       6.9052      0.00000
    335       6.9317      0.00000
    336       6.9499      0.00000
    337       6.9691      0.00000
    338       7.0023      0.00000
    339       7.0474      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.4453      2.00000
      2     -21.8859      2.00000
      3     -21.8366      2.00000
      4     -21.7518      2.00000
      5     -21.7095      2.00000
      6     -21.5707      2.00000
      7     -21.5479      2.00000
      8     -21.4923      2.00000
      9     -21.4570      2.00000
     10     -21.3632      2.00000
     11     -21.3616      2.00000
     12     -21.3375      2.00000
     13     -21.3001      2.00000
     14     -21.2871      2.00000
     15     -21.2539      2.00000
     16     -21.2264      2.00000
     17     -21.2002      2.00000
     18     -21.1069      2.00000
     19     -20.9962      2.00000
     20     -20.9737      2.00000
     21     -20.8943      2.00000
     22     -20.8708      2.00000
     23     -20.7944      2.00000
     24     -20.7657      2.00000
     25     -20.7314      2.00000
     26     -20.6886      2.00000
     27     -20.6373      2.00000
     28     -20.5917      2.00000
     29     -20.5715      2.00000
     30     -20.5354      2.00000
     31     -20.4739      2.00000
     32     -20.4617      2.00000
     33     -20.4010      2.00000
     34     -20.3625      2.00000
     35     -20.3141      2.00000
     36     -20.2664      2.00000
     37     -20.2419      2.00000
     38     -20.2316      2.00000
     39     -20.2195      2.00000
     40     -20.2079      2.00000
     41     -20.1752      2.00000
     42     -20.1268      2.00000
     43     -20.0941      2.00000
     44     -20.0491      2.00000
     45     -20.0385      2.00000
     46     -20.0323      2.00000
     47     -20.0016      2.00000
     48     -19.9771      2.00000
     49     -19.9447      2.00000
     50     -19.9386      2.00000
     51     -19.9087      2.00000
     52     -19.8982      2.00000
     53     -19.8860      2.00000
     54     -19.8687      2.00000
     55     -19.8478      2.00000
     56     -19.8440      2.00000
     57     -19.8255      2.00000
     58     -19.7870      2.00000
     59     -19.7741      2.00000
     60     -19.7685      2.00000
     61     -19.7650      2.00000
     62     -19.7444      2.00000
     63     -19.6841      2.00000
     64     -19.6605      2.00000
     65     -19.6461      2.00000
     66     -19.6235      2.00000
     67     -19.6141      2.00000
     68     -19.5849      2.00000
     69     -19.4919      2.00000
     70     -19.4075      2.00000
     71     -11.5408      2.00000
     72     -11.4383      2.00000
     73     -11.2135      2.00000
     74     -11.0517      2.00000
     75     -10.8831      2.00000
     76     -10.8630      2.00000
     77     -10.7502      2.00000
     78     -10.6663      2.00000
     79     -10.5994      2.00000
     80     -10.5250      2.00000
     81     -10.5166      2.00000
     82     -10.5031      2.00000
     83     -10.4724      2.00000
     84     -10.4525      2.00000
     85      -9.9950      2.00000
     86      -9.9429      2.00000
     87      -9.9131      2.00000
     88      -9.8605      2.00000
     89      -9.4247      2.00000
     90      -9.3485      2.00000
     91      -9.3275      2.00000
     92      -9.2656      2.00000
     93      -9.2131      2.00000
     94      -9.1849      2.00000
     95      -9.1265      2.00000
     96      -9.1071      2.00000
     97      -9.0899      2.00000
     98      -8.9219      2.00000
     99      -8.8636      2.00000
    100      -8.7206      2.00000
    101      -8.6197      2.00000
    102      -8.5613      2.00000
    103      -8.4777      2.00000
    104      -8.4611      2.00000
    105      -8.4240      2.00000
    106      -8.3936      2.00000
    107      -8.3704      2.00000
    108      -8.3610      2.00000
    109      -8.3076      2.00000
    110      -8.2141      2.00000
    111      -8.1739      2.00000
    112      -8.1282      2.00000
    113      -8.0715      2.00000
    114      -8.0205      2.00000
    115      -7.9717      2.00000
    116      -7.9432      2.00000
    117      -7.9208      2.00000
    118      -7.8766      2.00000
    119      -7.8516      2.00000
    120      -7.8385      2.00000
    121      -7.8219      2.00000
    122      -7.7944      2.00000
    123      -7.7679      2.00000
    124      -7.7469      2.00000
    125      -7.7247      2.00000
    126      -7.7182      2.00000
    127      -7.6782      2.00000
    128      -7.6447      2.00000
    129      -7.6122      2.00000
    130      -7.6030      2.00000
    131      -7.5863      2.00000
    132      -7.5159      2.00000
    133      -7.4935      2.00000
    134      -7.4148      2.00000
    135      -7.3826      2.00000
    136      -7.3630      2.00000
    137      -7.3499      2.00000
    138      -7.2423      2.00000
    139      -7.1644      2.00000
    140      -7.1473      2.00000
    141      -6.9643      2.00000
    142      -6.6792      2.00000
    143      -6.1966      2.00000
    144      -6.0400      2.00000
    145      -5.9567      2.00000
    146      -5.8817      2.00000
    147      -5.7646      2.00000
    148      -5.6786      2.00000
    149      -5.6455      2.00000
    150      -5.6016      2.00000
    151      -5.5933      2.00000
    152      -5.5726      2.00000
    153      -5.5493      2.00000
    154      -5.5362      2.00000
    155      -5.5019      2.00000
    156      -5.4754      2.00000
    157      -5.4531      2.00000
    158      -5.4176      2.00000
    159      -5.4021      2.00000
    160      -5.3855      2.00000
    161      -5.3498      2.00000
    162      -5.3221      2.00000
    163      -5.3020      2.00000
    164      -5.2476      2.00000
    165      -5.2092      2.00000
    166      -5.1800      2.00000
    167      -5.1728      2.00000
    168      -5.1501      2.00000
    169      -5.1349      2.00000
    170      -5.1037      2.00000
    171      -5.0782      2.00000
    172      -5.0631      2.00000
    173      -5.0384      2.00000
    174      -5.0165      2.00000
    175      -4.9975      2.00000
    176      -4.9613      2.00000
    177      -4.9389      2.00000
    178      -4.9257      2.00000
    179      -4.9037      2.00000
    180      -4.8579      2.00000
    181      -4.8424      2.00000
    182      -4.8120      2.00000
    183      -4.8008      2.00000
    184      -4.7787      2.00000
    185      -4.7623      2.00000
    186      -4.7448      2.00000
    187      -4.7250      2.00000
    188      -4.7013      2.00000
    189      -4.6850      2.00000
    190      -4.6750      2.00000
    191      -4.6383      2.00000
    192      -4.6354      2.00000
    193      -4.5937      2.00000
    194      -4.5732      2.00000
    195      -4.5482      2.00000
    196      -4.5169      2.00000
    197      -4.4895      2.00000
    198      -4.4675      2.00000
    199      -4.4484      2.00000
    200      -4.4115      2.00000
    201      -4.3771      2.00000
    202      -4.3536      2.00000
    203      -4.3397      2.00000
    204      -4.3244      2.00000
    205      -4.2902      2.00000
    206      -4.2620      2.00000
    207      -4.2384      2.00000
    208      -4.2131      2.00000
    209      -4.1975      2.00000
    210      -4.1601      2.00000
    211      -4.1522      2.00000
    212      -4.1304      2.00000
    213      -4.1244      2.00000
    214      -4.0964      2.00000
    215      -4.0681      2.00000
    216      -4.0575      2.00000
    217      -4.0389      2.00000
    218      -4.0106      2.00000
    219      -3.9991      2.00000
    220      -3.9868      2.00000
    221      -3.9777      2.00000
    222      -3.9328      2.00000
    223      -3.9284      2.00000
    224      -3.9225      2.00000
    225      -3.8845      2.00000
    226      -3.8539      2.00000
    227      -3.8311      2.00000
    228      -3.7949      2.00000
    229      -3.7514      2.00000
    230      -3.7256      2.00000
    231      -3.6994      2.00000
    232      -3.6914      2.00000
    233      -3.6871      2.00000
    234      -3.6617      2.00000
    235      -3.6251      2.00000
    236      -3.5985      2.00000
    237      -3.5931      2.00000
    238      -3.5784      2.00000
    239      -3.5098      2.00000
    240      -3.4782      2.00000
    241      -3.4618      2.00000
    242      -3.4428      2.00000
    243      -3.4209      2.00000
    244      -3.4098      2.00000
    245      -3.4050      2.00000
    246      -3.3378      2.00000
    247      -3.3248      2.00000
    248      -3.3169      2.00000
    249      -3.3001      2.00000
    250      -3.2673      2.00000
    251      -3.2601      2.00000
    252      -3.2561      2.00000
    253      -3.2375      2.00000
    254      -3.2104      2.00000
    255      -3.1908      2.00000
    256      -3.1754      2.00000
    257      -3.1662      2.00000
    258      -3.1341      2.00000
    259      -3.1267      2.00000
    260      -3.1013      2.00000
    261      -3.0964      2.00000
    262      -3.0703      2.00000
    263      -3.0395      2.00000
    264      -2.9944      2.00000
    265      -2.9793      2.00000
    266      -2.9528      2.00000
    267      -2.9492      2.00000
    268      -2.9173      2.00000
    269      -2.8997      2.00000
    270      -2.8757      2.00000
    271      -2.8632      2.00000
    272      -2.7793      2.00000
    273      -2.7154      2.00000
    274      -2.6721      2.00000
    275      -2.6183      2.00000
    276      -2.6075      2.00000
    277      -2.4864      2.00000
    278      -2.4756      2.00000
    279      -2.4412      2.00000
    280      -1.3804      2.00061
    281       3.0286     -0.00000
    282       3.3016     -0.00000
    283       3.6277     -0.00000
    284       3.6764     -0.00000
    285       4.0787     -0.00000
    286       4.1050     -0.00000
    287       4.4331      0.00000
    288       4.6500      0.00000
    289       4.7642      0.00000
    290       4.7803      0.00000
    291       4.8089      0.00000
    292       4.8332      0.00000
    293       5.0614      0.00000
    294       5.1409      0.00000
    295       5.2499      0.00000
    296       5.3059      0.00000
    297       5.3806      0.00000
    298       5.4875      0.00000
    299       5.5274      0.00000
    300       5.5882      0.00000
    301       5.6525      0.00000
    302       5.6646      0.00000
    303       5.7468      0.00000
    304       5.8011      0.00000
    305       5.8826      0.00000
    306       5.8994      0.00000
    307       5.9338      0.00000
    308       6.0018      0.00000
    309       6.0283      0.00000
    310       6.1073      0.00000
    311       6.1897      0.00000
    312       6.2555      0.00000
    313       6.2846      0.00000
    314       6.3167      0.00000
    315       6.3848      0.00000
    316       6.3986      0.00000
    317       6.4207      0.00000
    318       6.4586      0.00000
    319       6.4656      0.00000
    320       6.4872      0.00000
    321       6.5276      0.00000
    322       6.5331      0.00000
    323       6.6114      0.00000
    324       6.6353      0.00000
    325       6.6552      0.00000
    326       6.6745      0.00000
    327       6.7283      0.00000
    328       6.7575      0.00000
    329       6.7783      0.00000
    330       6.7939      0.00000
    331       6.8047      0.00000
    332       6.8350      0.00000
    333       6.8483      0.00000
    334       6.9354      0.00000
    335       6.9396      0.00000
    336       6.9804      0.00000
    337       6.9926      0.00000
    338       7.0269      0.00000
    339       7.0527      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.4292      2.00000
      2     -21.9290      2.00000
      3     -21.7924      2.00000
      4     -21.7277      2.00000
      5     -21.6692      2.00000
      6     -21.6374      2.00000
      7     -21.5588      2.00000
      8     -21.4994      2.00000
      9     -21.4738      2.00000
     10     -21.4391      2.00000
     11     -21.3855      2.00000
     12     -21.3619      2.00000
     13     -21.3011      2.00000
     14     -21.2814      2.00000
     15     -21.2187      2.00000
     16     -21.1742      2.00000
     17     -21.1401      2.00000
     18     -21.0960      2.00000
     19     -21.0627      2.00000
     20     -20.9607      2.00000
     21     -20.9434      2.00000
     22     -20.9055      2.00000
     23     -20.8104      2.00000
     24     -20.7728      2.00000
     25     -20.7136      2.00000
     26     -20.6662      2.00000
     27     -20.6377      2.00000
     28     -20.5627      2.00000
     29     -20.5128      2.00000
     30     -20.4856      2.00000
     31     -20.4478      2.00000
     32     -20.4185      2.00000
     33     -20.3959      2.00000
     34     -20.3812      2.00000
     35     -20.3476      2.00000
     36     -20.3141      2.00000
     37     -20.2407      2.00000
     38     -20.2030      2.00000
     39     -20.1692      2.00000
     40     -20.1275      2.00000
     41     -20.1095      2.00000
     42     -20.1073      2.00000
     43     -20.0909      2.00000
     44     -20.0697      2.00000
     45     -20.0607      2.00000
     46     -20.0548      2.00000
     47     -20.0250      2.00000
     48     -20.0001      2.00000
     49     -19.9799      2.00000
     50     -19.9517      2.00000
     51     -19.9337      2.00000
     52     -19.9198      2.00000
     53     -19.8858      2.00000
     54     -19.8717      2.00000
     55     -19.8520      2.00000
     56     -19.8380      2.00000
     57     -19.8281      2.00000
     58     -19.7926      2.00000
     59     -19.7748      2.00000
     60     -19.7630      2.00000
     61     -19.7504      2.00000
     62     -19.7403      2.00000
     63     -19.7359      2.00000
     64     -19.7188      2.00000
     65     -19.6334      2.00000
     66     -19.6142      2.00000
     67     -19.6079      2.00000
     68     -19.5827      2.00000
     69     -19.4913      2.00000
     70     -19.4074      2.00000
     71     -11.3896      2.00000
     72     -11.2184      2.00000
     73     -11.1587      2.00000
     74     -11.0957      2.00000
     75     -11.0659      2.00000
     76     -10.8904      2.00000
     77     -10.8396      2.00000
     78     -10.8199      2.00000
     79     -10.7598      2.00000
     80     -10.6981      2.00000
     81     -10.4996      2.00000
     82     -10.4281      2.00000
     83     -10.3254      2.00000
     84     -10.2937      2.00000
     85     -10.0229      2.00000
     86      -9.9772      2.00000
     87      -9.8522      2.00000
     88      -9.7227      2.00000
     89      -9.5442      2.00000
     90      -9.4625      2.00000
     91      -9.4389      2.00000
     92      -9.2731      2.00000
     93      -9.2362      2.00000
     94      -9.1288      2.00000
     95      -9.0787      2.00000
     96      -8.9884      2.00000
     97      -8.9275      2.00000
     98      -8.8465      2.00000
     99      -8.7919      2.00000
    100      -8.7601      2.00000
    101      -8.7120      2.00000
    102      -8.6949      2.00000
    103      -8.5972      2.00000
    104      -8.4686      2.00000
    105      -8.4442      2.00000
    106      -8.4217      2.00000
    107      -8.3502      2.00000
    108      -8.3271      2.00000
    109      -8.3164      2.00000
    110      -8.2237      2.00000
    111      -8.1579      2.00000
    112      -8.0630      2.00000
    113      -7.9867      2.00000
    114      -7.9847      2.00000
    115      -7.9622      2.00000
    116      -7.9374      2.00000
    117      -7.9155      2.00000
    118      -7.9057      2.00000
    119      -7.8749      2.00000
    120      -7.8485      2.00000
    121      -7.8170      2.00000
    122      -7.8071      2.00000
    123      -7.7763      2.00000
    124      -7.7639      2.00000
    125      -7.7265      2.00000
    126      -7.6926      2.00000
    127      -7.6810      2.00000
    128      -7.6494      2.00000
    129      -7.6383      2.00000
    130      -7.6089      2.00000
    131      -7.5926      2.00000
    132      -7.5095      2.00000
    133      -7.5028      2.00000
    134      -7.4485      2.00000
    135      -7.3926      2.00000
    136      -7.3828      2.00000
    137      -7.3774      2.00000
    138      -7.1695      2.00000
    139      -7.1644      2.00000
    140      -7.1591      2.00000
    141      -6.9577      2.00000
    142      -6.7233      2.00000
    143      -6.1184      2.00000
    144      -6.0372      2.00000
    145      -5.9304      2.00000
    146      -5.8486      2.00000
    147      -5.7587      2.00000
    148      -5.7400      2.00000
    149      -5.6703      2.00000
    150      -5.6179      2.00000
    151      -5.6004      2.00000
    152      -5.5624      2.00000
    153      -5.5486      2.00000
    154      -5.5113      2.00000
    155      -5.5069      2.00000
    156      -5.4995      2.00000
    157      -5.4414      2.00000
    158      -5.4069      2.00000
    159      -5.3744      2.00000
    160      -5.3368      2.00000
    161      -5.3093      2.00000
    162      -5.3073      2.00000
    163      -5.2809      2.00000
    164      -5.2540      2.00000
    165      -5.2347      2.00000
    166      -5.2263      2.00000
    167      -5.1991      2.00000
    168      -5.1702      2.00000
    169      -5.1561      2.00000
    170      -5.1301      2.00000
    171      -5.1113      2.00000
    172      -5.0854      2.00000
    173      -5.0484      2.00000
    174      -5.0119      2.00000
    175      -4.9935      2.00000
    176      -4.9346      2.00000
    177      -4.9198      2.00000
    178      -4.9063      2.00000
    179      -4.8815      2.00000
    180      -4.8559      2.00000
    181      -4.8385      2.00000
    182      -4.8216      2.00000
    183      -4.8130      2.00000
    184      -4.8053      2.00000
    185      -4.7660      2.00000
    186      -4.7564      2.00000
    187      -4.7387      2.00000
    188      -4.7188      2.00000
    189      -4.6777      2.00000
    190      -4.6628      2.00000
    191      -4.6505      2.00000
    192      -4.6215      2.00000
    193      -4.5741      2.00000
    194      -4.5567      2.00000
    195      -4.5319      2.00000
    196      -4.4763      2.00000
    197      -4.4520      2.00000
    198      -4.4390      2.00000
    199      -4.4138      2.00000
    200      -4.3984      2.00000
    201      -4.3696      2.00000
    202      -4.3374      2.00000
    203      -4.3362      2.00000
    204      -4.2986      2.00000
    205      -4.2701      2.00000
    206      -4.2609      2.00000
    207      -4.2289      2.00000
    208      -4.2098      2.00000
    209      -4.1921      2.00000
    210      -4.1885      2.00000
    211      -4.1817      2.00000
    212      -4.1533      2.00000
    213      -4.1459      2.00000
    214      -4.1376      2.00000
    215      -4.1065      2.00000
    216      -4.0542      2.00000
    217      -4.0344      2.00000
    218      -4.0082      2.00000
    219      -3.9749      2.00000
    220      -3.9603      2.00000
    221      -3.9456      2.00000
    222      -3.9316      2.00000
    223      -3.8997      2.00000
    224      -3.8954      2.00000
    225      -3.8708      2.00000
    226      -3.8599      2.00000
    227      -3.8181      2.00000
    228      -3.8113      2.00000
    229      -3.7813      2.00000
    230      -3.7758      2.00000
    231      -3.7282      2.00000
    232      -3.7189      2.00000
    233      -3.7054      2.00000
    234      -3.6804      2.00000
    235      -3.6695      2.00000
    236      -3.6321      2.00000
    237      -3.5994      2.00000
    238      -3.5651      2.00000
    239      -3.5557      2.00000
    240      -3.5282      2.00000
    241      -3.5037      2.00000
    242      -3.4753      2.00000
    243      -3.4149      2.00000
    244      -3.3894      2.00000
    245      -3.3811      2.00000
    246      -3.3356      2.00000
    247      -3.3250      2.00000
    248      -3.3033      2.00000
    249      -3.2737      2.00000
    250      -3.2604      2.00000
    251      -3.2398      2.00000
    252      -3.2269      2.00000
    253      -3.2101      2.00000
    254      -3.1862      2.00000
    255      -3.1833      2.00000
    256      -3.1612      2.00000
    257      -3.1420      2.00000
    258      -3.1268      2.00000
    259      -3.1121      2.00000
    260      -3.1005      2.00000
    261      -3.0675      2.00000
    262      -3.0587      2.00000
    263      -3.0354      2.00000
    264      -2.9922      2.00000
    265      -2.9860      2.00000
    266      -2.9652      2.00000
    267      -2.9357      2.00000
    268      -2.9288      2.00000
    269      -2.8940      2.00000
    270      -2.8800      2.00000
    271      -2.8736      2.00000
    272      -2.8120      2.00000
    273      -2.7304      2.00000
    274      -2.7177      2.00000
    275      -2.5696      2.00000
    276      -2.5521      2.00000
    277      -2.5314      2.00000
    278      -2.4969      2.00000
    279      -2.4889      2.00000
    280      -1.3801      1.99994
    281       3.2482     -0.00000
    282       3.5548     -0.00000
    283       4.0087     -0.00000
    284       4.0547     -0.00000
    285       4.0911     -0.00000
    286       4.1123      0.00000
    287       4.1346      0.00000
    288       4.2032      0.00000
    289       4.4227      0.00000
    290       4.4779      0.00000
    291       4.6574      0.00000
    292       4.6820      0.00000
    293       4.8301      0.00000
    294       4.9899      0.00000
    295       5.1037      0.00000
    296       5.2143      0.00000
    297       5.3068      0.00000
    298       5.3789      0.00000
    299       5.4782      0.00000
    300       5.6216      0.00000
    301       5.6477      0.00000
    302       5.6684      0.00000
    303       5.7390      0.00000
    304       5.8407      0.00000
    305       5.9798      0.00000
    306       6.0078      0.00000
    307       6.1173      0.00000
    308       6.1310      0.00000
    309       6.2037      0.00000
    310       6.2626      0.00000
    311       6.2814      0.00000
    312       6.3211      0.00000
    313       6.3350      0.00000
    314       6.3680      0.00000
    315       6.3985      0.00000
    316       6.4691      0.00000
    317       6.4810      0.00000
    318       6.5145      0.00000
    319       6.5417      0.00000
    320       6.5584      0.00000
    321       6.5772      0.00000
    322       6.6301      0.00000
    323       6.6838      0.00000
    324       6.7117      0.00000
    325       6.7193      0.00000
    326       6.7535      0.00000
    327       6.7609      0.00000
    328       6.7828      0.00000
    329       6.8085      0.00000
    330       6.8624      0.00000
    331       6.8867      0.00000
    332       6.8976      0.00000
    333       6.9142      0.00000
    334       6.9347      0.00000
    335       6.9524      0.00000
    336       6.9817      0.00000
    337       6.9948      0.00000
    338       6.9988      0.00000
    339       7.0771      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
 19.211  26.807  -0.002  -0.000  -0.001  -0.004  -0.001  -0.002
 26.807  37.413  -0.003  -0.000  -0.002  -0.005  -0.001  -0.003
 -0.002  -0.003   4.283  -0.000   0.000   7.988  -0.000   0.000
 -0.000  -0.000  -0.000   4.283  -0.000  -0.000   7.988  -0.000
 -0.001  -0.002   0.000  -0.000   4.283   0.000  -0.000   7.988
 -0.004  -0.005   7.988  -0.000   0.000  14.908  -0.001   0.000
 -0.001  -0.001  -0.000   7.988  -0.000  -0.001  14.908  -0.001
 -0.002  -0.003   0.000  -0.000   7.988   0.000  -0.001  14.908
 total augmentation occupancy for first ion, spin component:           1
 13.355  -7.077   0.199   0.018   0.073  -0.082  -0.008  -0.032
 -7.077   3.881  -0.117  -0.012  -0.040   0.047   0.005   0.019
  0.199  -0.117   5.977   0.057  -0.119  -1.968  -0.014   0.046
  0.018  -0.012   0.057   6.440   0.023  -0.014  -2.147  -0.010
  0.073  -0.040  -0.119   0.023   5.974   0.046  -0.010  -1.964
 -0.082   0.047  -1.968  -0.014   0.046   0.667   0.004  -0.017
 -0.008   0.005  -0.014  -2.147  -0.010   0.004   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   57612.52479 57544.44837-69217.14425  -100.79160   440.92518  -168.88202
  Hartree 67546.46911 67245.73812-56926.79136    -6.68169   466.46144  -111.30318
  E(xc)   -2610.97707 -2609.47758 -2611.07578     0.54232    -0.15271    -0.34197
  Local  ************************118241.65732   109.31784  -926.64627   251.08400
  n-local  -800.04936  -795.32086  -780.87529   -10.92145    -4.12184    -0.24130
  augment   335.33345   332.15636   329.62360     1.13359     1.57652     1.86940
  Kinetic 10531.36115 10479.25319 10439.63452    15.07372    23.68626    26.59065
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -17.6467541    -24.6923458    -41.3740388      7.6727248      1.7285825     -1.2244301
  in kB      -12.7099270    -17.7844555    -29.7993054      5.5262159      1.2449971     -0.8818855
  external PRESSURE =     -20.0978960 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
 -----------------------------------------------------------------------------------------------
   0.489E+01 0.112E+02 0.735E+02   -.442E+01 -.103E+02 -.734E+02   -.456E+00 -.758E+00 -.316E-01   -.268E-04 -.119E-03 -.239E-03
   0.233E+01 0.783E+01 0.231E+03   -.249E+01 -.763E+01 -.231E+03   0.764E-01 -.258E+00 -.306E+00   -.125E-04 -.536E-04 0.176E-03
   0.448E+02 0.565E+02 -.459E+03   -.448E+02 -.575E+02 0.459E+03   0.217E-01 0.103E+01 0.351E+00   0.147E-05 -.300E-03 0.436E-03
   0.248E+01 -.905E+01 0.508E+03   -.280E+01 0.117E+02 -.509E+03   0.320E+00 -.270E+01 0.146E+01   0.852E-04 -.381E-04 0.158E-03
   0.185E+02 0.208E+00 -.774E+02   -.157E+02 0.121E+01 0.780E+02   -.292E+01 -.887E+00 -.116E+01   -.100E-03 -.730E-04 -.461E-03
   0.814E+01 0.287E+00 0.375E+03   -.796E+01 -.103E+00 -.375E+03   -.188E+00 -.171E+00 0.290E+00   -.672E-04 -.400E-04 0.377E-03
   -.633E+01 0.486E+01 -.215E+03   -.265E+00 -.202E+01 0.215E+03   0.659E+01 -.286E+01 -.881E+00   0.767E-04 -.148E-03 -.122E-03
   -.394E+00 -.160E+00 0.743E+02   0.261E+00 -.451E-01 -.740E+02   0.208E-01 -.178E-01 0.803E-02   0.339E-05 0.654E-04 -.212E-03
   -.329E+00 0.557E+01 0.227E+03   0.192E+00 -.522E+01 -.227E+03   0.104E+00 -.346E+00 -.267E+00   0.515E-05 -.779E-05 0.219E-03
   0.288E+02 -.646E+02 -.450E+03   -.305E+02 0.637E+02 0.450E+03   0.176E+01 0.875E+00 0.691E+00   0.369E-04 0.390E-03 0.826E-03
   0.329E+01 -.146E+02 0.509E+03   -.352E+01 0.172E+02 -.510E+03   0.230E+00 -.262E+01 0.162E+01   0.833E-04 0.211E-03 0.193E-04
   0.952E+01 0.173E+01 -.104E+03   -.905E+01 -.234E+01 0.103E+03   -.510E-01 0.355E+00 0.103E+01   -.164E-03 0.618E-04 -.209E-03
   0.661E+01 -.219E+01 0.373E+03   -.656E+01 0.217E+01 -.374E+03   -.761E-01 -.185E-01 0.374E+00   -.640E-04 0.129E-03 0.347E-03
   0.273E+01 0.226E+02 -.271E+03   -.237E+01 -.212E+02 0.273E+03   -.348E+00 -.140E+01 -.142E+01   -.595E-05 0.704E-04 0.354E-04
   -.411E+01 -.158E+01 0.816E+02   0.418E+01 0.113E+01 -.820E+02   -.337E-01 0.411E+00 0.262E+00   0.597E-04 -.994E-04 -.178E-03
   -.652E+01 0.635E+01 0.227E+03   0.651E+01 -.607E+01 -.227E+03   0.705E-01 -.315E+00 0.250E+00   -.709E-05 -.311E-04 0.194E-03
   -.466E+02 0.862E+02 -.496E+03   0.437E+02 -.824E+02 0.494E+03   0.292E+01 -.381E+01 0.252E+01   -.236E-04 -.219E-03 0.316E-03
   -.601E+01 -.429E+01 0.511E+03   0.562E+01 0.709E+01 -.513E+03   0.438E+00 -.281E+01 0.157E+01   0.334E-04 -.104E-03 0.267E-03
   0.878E+00 -.170E+02 -.647E+02   -.163E+01 0.182E+02 0.642E+02   0.486E+00 -.374E+00 0.308E+00   0.840E-04 -.126E-03 -.441E-03
   -.125E+01 0.717E+00 0.381E+03   0.129E+01 -.683E+00 -.381E+03   -.297E-01 0.352E-01 -.336E+00   -.262E-04 -.417E-04 0.401E-03
   -.117E+02 -.252E+02 -.230E+03   0.144E+02 0.246E+02 0.229E+03   -.270E+01 0.582E+00 0.165E+01   -.180E-04 -.799E-04 -.141E-03
   -.258E+01 -.860E+01 0.745E+02   0.240E+01 0.759E+01 -.742E+02   0.120E+00 0.922E+00 -.196E+00   0.707E-04 0.128E-03 -.246E-03
   -.892E-02 0.450E+01 0.232E+03   0.393E+00 -.428E+01 -.232E+03   -.308E+00 -.205E+00 0.237E+00   -.469E-04 0.301E-04 0.202E-03
   -.386E+02 -.694E+02 -.481E+03   0.342E+02 0.712E+02 0.484E+03   0.438E+01 -.171E+01 -.332E+01   0.242E-04 0.220E-03 0.717E-03
   -.677E+01 -.682E+01 0.512E+03   0.624E+01 0.961E+01 -.513E+03   0.580E+00 -.280E+01 0.160E+01   0.170E-04 0.158E-03 0.164E-03
   -.358E+01 0.471E+01 -.103E+03   0.252E+01 -.622E+01 0.102E+03   0.147E+01 0.853E+00 0.245E+01   0.895E-04 0.456E-04 -.298E-03
   -.264E+01 -.643E+01 0.385E+03   0.243E+01 0.607E+01 -.385E+03   0.221E+00 0.366E+00 -.613E-01   -.408E-04 0.130E-03 0.427E-03
   -.231E+02 0.124E+02 -.281E+03   0.208E+02 -.135E+02 0.280E+03   0.233E+01 0.118E+01 0.951E+00   0.116E-04 0.726E-04 -.897E-04
   -.243E+02 0.226E+02 -.559E+03   0.275E+02 -.218E+02 0.557E+03   -.319E+01 -.701E+00 0.222E+01   -.334E-05 0.117E-03 0.754E-03
   -.585E+01 0.639E+02 -.576E+03   0.361E+01 -.630E+02 0.573E+03   0.226E+01 -.919E+00 0.292E+01   -.141E-05 -.205E-03 0.654E-03
   0.136E+02 -.108E+02 -.562E+03   -.119E+02 0.130E+02 0.562E+03   -.154E+01 -.231E+01 0.330E+00   -.179E-03 0.307E-03 0.102E-02
   0.769E+02 -.486E+02 0.902E+03   -.968E+02 0.417E+02 -.928E+03   0.198E+02 0.691E+01 0.256E+02   0.105E-03 -.291E-03 -.262E-03
   0.518E+02 -.243E+02 -.116E+03   -.622E+02 0.364E+02 0.129E+03   0.103E+02 -.122E+02 -.127E+02   -.241E-03 -.218E-03 -.457E-03
   0.108E+03 0.537E+01 0.458E+03   -.132E+03 -.708E+01 -.457E+03   0.240E+02 0.172E+01 -.250E+00   0.673E-05 -.980E-04 0.505E-03
   0.949E+02 0.975E+02 -.345E+03   -.106E+03 -.107E+03 0.326E+03   0.106E+02 0.972E+01 0.190E+02   -.763E-04 -.555E-03 0.277E-03
   -.377E+02 0.793E+02 0.863E+03   0.311E+02 -.108E+03 -.848E+03   0.655E+01 0.291E+02 -.144E+02   0.738E-04 -.140E-03 -.374E-03
   -.615E+02 -.288E+02 0.701E+02   0.799E+02 0.384E+02 -.791E+02   -.184E+02 -.981E+01 0.894E+01   -.143E-03 -.222E-03 -.595E-03
   -.857E+02 0.649E+01 0.447E+03   0.107E+03 -.905E+01 -.447E+03   -.211E+02 0.250E+01 -.700E-01   -.537E-05 -.118E-03 0.555E-03
   0.301E+02 -.267E+02 -.618E+03   -.220E+02 0.140E+02 0.633E+03   -.810E+01 0.127E+02 -.153E+02   -.141E-04 0.321E-03 0.734E-03
   0.166E+02 0.975E+02 0.708E+03   -.203E+02 -.120E+03 -.713E+03   0.369E+01 0.230E+02 0.437E+01   -.657E-04 -.431E-05 0.590E-03
   0.636E+02 -.114E+02 -.910E+02   -.776E+02 0.873E+01 0.755E+02   0.135E+02 0.199E+01 0.166E+02   0.218E-03 -.816E-04 -.800E-03
   0.168E+02 -.936E+02 0.640E+03   -.185E+02 0.115E+03 -.636E+03   0.176E+01 -.212E+02 -.443E+01   -.977E-04 -.100E-03 0.503E-03
   0.472E+02 -.940E+02 -.325E+03   -.518E+02 0.112E+03 0.341E+03   0.460E+01 -.181E+02 -.158E+02   -.164E-03 -.109E-03 -.445E-03
   -.213E+02 0.979E+02 0.159E+03   0.281E+02 -.120E+03 -.150E+03   -.679E+01 0.217E+02 -.898E+01   0.181E-04 -.908E-04 -.154E-03
   0.785E+02 0.866E+02 -.866E+03   -.814E+02 -.708E+02 0.897E+03   0.289E+01 -.159E+02 -.310E+02   0.282E-03 -.608E-03 0.874E-03
   -.255E+02 -.453E+02 0.303E+03   0.320E+02 0.585E+02 -.313E+03   -.654E+01 -.131E+02 0.107E+02   -.817E-04 -.219E-03 0.575E-04
   -.545E+02 0.108E+03 -.955E+03   0.581E+02 -.115E+03 0.978E+03   -.361E+01 0.723E+01 -.226E+02   0.790E-04 0.549E-05 0.777E-03
   0.902E+02 -.464E+02 0.892E+03   -.116E+03 0.420E+02 -.912E+03   0.262E+02 0.444E+01 0.204E+02   0.247E-03 -.327E-03 0.116E-03
   0.730E+02 -.459E+02 -.692E+02   -.883E+02 0.550E+02 0.786E+02   0.150E+02 -.898E+01 -.985E+01   -.118E-03 0.231E-03 -.571E-03
   0.103E+03 -.259E+00 0.455E+03   -.127E+03 -.120E+01 -.455E+03   0.241E+02 0.151E+01 -.445E+00   0.689E-04 0.130E-03 0.555E-03
   -.648E+02 -.155E+02 -.449E+03   0.823E+02 0.424E+01 0.438E+03   -.176E+02 0.113E+02 0.111E+02   -.121E-04 0.577E-03 0.462E-03
   -.455E+02 0.853E+02 0.859E+03   0.397E+02 -.114E+03 -.843E+03   0.583E+01 0.288E+02 -.158E+02   0.158E-03 0.380E-03 -.599E-03
   -.519E+02 -.410E+02 0.584E+02   0.664E+02 0.515E+02 -.693E+02   -.146E+02 -.104E+02 0.109E+02   -.183E-03 0.203E-03 -.267E-03
   -.892E+02 0.392E+01 0.447E+03   0.111E+03 -.564E+01 -.446E+03   -.219E+02 0.171E+01 -.190E+00   -.205E-04 0.538E-04 0.593E-03
   -.658E+02 0.775E+02 -.698E+03   0.865E+02 -.849E+02 0.715E+03   -.207E+02 0.737E+01 -.166E+02   -.122E-03 -.181E-03 0.657E-03
   0.983E+01 0.949E+02 0.693E+03   -.121E+02 -.118E+03 -.696E+03   0.224E+01 0.232E+02 0.247E+01   -.807E-04 0.298E-03 0.526E-03
   0.483E+02 0.325E+02 -.145E+03   -.603E+02 -.364E+02 0.128E+03   0.122E+02 0.376E+01 0.173E+02   0.123E-03 0.126E-03 -.301E-03
   0.183E+02 -.986E+02 0.647E+03   -.200E+02 0.120E+03 -.643E+03   0.164E+01 -.211E+02 -.376E+01   -.128E-03 0.158E-03 0.404E-03
   0.575E+02 0.167E+02 -.404E+03   -.692E+02 -.158E+02 0.420E+03   0.117E+02 -.895E+00 -.163E+02   -.102E-03 0.140E-03 -.131E-03
   -.356E+02 0.763E+02 0.131E+03   0.450E+02 -.954E+02 -.117E+03   -.933E+01 0.192E+02 -.132E+02   0.496E-04 0.111E-03 -.204E-03
   -.412E+02 -.395E+02 0.345E+03   0.521E+02 0.500E+02 -.361E+03   -.109E+02 -.104E+02 0.159E+02   -.741E-04 0.430E-04 0.212E-03
   -.869E+02 -.526E+02 -.959E+03   0.952E+02 0.594E+02 0.985E+03   -.831E+01 -.687E+01 -.253E+02   0.124E-03 0.406E-03 0.145E-02
   0.681E+02 -.483E+02 0.908E+03   -.895E+02 0.416E+02 -.933E+03   0.214E+02 0.666E+01 0.249E+02   0.310E-04 -.263E-03 -.963E-04
   0.529E+02 -.164E+02 -.116E+03   -.660E+02 0.301E+02 0.131E+03   0.132E+02 -.138E+02 -.143E+02   0.243E-03 -.249E-03 -.562E-03
   0.600E+02 0.410E+02 0.545E+03   -.762E+02 -.518E+02 -.557E+03   0.162E+02 0.108E+02 0.121E+02   0.996E-04 -.822E-04 0.679E-03
   -.221E+02 0.108E+03 -.354E+03   0.118E+02 -.122E+03 0.336E+03   0.103E+02 0.140E+02 0.185E+02   0.218E-03 -.433E-03 -.832E-04
   -.580E+02 0.821E+02 0.857E+03   0.546E+02 -.111E+03 -.840E+03   0.332E+01 0.289E+02 -.166E+02   0.246E-03 -.231E-03 -.140E-03
   -.791E+02 -.458E+02 0.117E+03   0.971E+02 0.572E+02 -.131E+03   -.180E+02 -.115E+02 0.136E+02   0.753E-04 -.182E-03 -.573E-03
   -.327E+02 0.437E+02 0.344E+03   0.399E+02 -.561E+02 -.329E+03   -.715E+01 0.124E+02 -.156E+02   -.284E-04 -.104E-03 0.366E-03
   -.817E+02 -.103E+03 -.500E+03   0.928E+02 0.127E+03 0.493E+03   -.111E+02 -.233E+02 0.621E+01   -.172E-03 -.836E-04 0.479E-03
   0.164E+00 0.701E+02 0.696E+03   0.266E+00 -.869E+02 -.700E+03   -.377E+00 0.168E+02 0.367E+01   0.748E-04 -.690E-04 0.546E-03
   0.767E+01 0.633E+02 -.129E+03   -.121E+02 -.797E+02 0.114E+03   0.551E+01 0.160E+02 0.124E+02   -.236E-03 -.275E-03 -.319E-03
   0.541E+01 -.822E+02 0.643E+03   -.823E+01 0.102E+03 -.638E+03   0.278E+01 -.197E+02 -.489E+01   0.405E-04 -.153E-03 0.656E-03
   -.965E+01 -.144E+03 -.320E+03   0.220E+01 0.165E+03 0.333E+03   0.747E+01 -.210E+02 -.135E+02   0.219E-03 0.274E-04 -.425E-03
   -.314E+02 0.592E+02 0.147E+03   0.365E+02 -.743E+02 -.135E+03   -.528E+01 0.152E+02 -.118E+02   -.280E-04 -.516E-04 -.346E-04
   0.136E+02 0.208E+03 -.911E+03   -.198E+02 -.232E+03 0.926E+03   0.623E+01 0.243E+02 -.155E+02   -.196E-03 -.567E-03 0.889E-03
   -.146E+02 -.615E+02 0.290E+03   0.180E+02 0.778E+02 -.299E+03   -.332E+01 -.163E+02 0.907E+01   0.768E-04 -.179E-03 0.856E-04
   0.736E+02 0.107E+03 -.100E+04   -.869E+02 -.108E+03 0.103E+04   0.133E+02 0.108E+01 -.297E+02   0.416E-04 -.620E-03 0.133E-02
   0.701E+02 -.465E+02 0.905E+03   -.923E+02 0.406E+02 -.929E+03   0.222E+02 0.588E+01 0.240E+02   -.777E-04 -.358E-03 0.237E-03
   0.470E+02 -.596E+02 -.111E+03   -.581E+02 0.718E+02 0.126E+03   0.109E+02 -.121E+02 -.154E+02   0.275E-03 0.233E-03 -.736E-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   0.596E-04 0.780E-04 0.755E-03
   -.363E+02 0.464E+01 -.496E+03   0.413E+02 -.199E+02 0.485E+03   -.494E+01 0.153E+02 0.105E+02   -.117E-03 0.466E-03 0.608E-03
   -.556E+02 0.823E+02 0.856E+03   0.512E+02 -.111E+03 -.839E+03   0.441E+01 0.289E+02 -.166E+02   0.133E-03 0.378E-03 -.242E-03
   -.600E+02 -.360E+02 0.805E+02   0.750E+02 0.480E+02 -.936E+02   -.151E+02 -.119E+02 0.130E+02   0.103E-04 0.165E-03 -.207E-03
   -.508E+02 0.348E+02 0.359E+03   0.614E+02 -.466E+02 -.345E+03   -.106E+02 0.118E+02 -.133E+02   0.650E-06 0.140E-03 0.444E-03
   -.106E+03 0.577E+02 -.652E+03   0.124E+03 -.656E+02 0.659E+03   -.182E+02 0.797E+01 -.768E+01   -.249E-05 -.298E-03 0.282E-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   0.886E-04 0.375E-03 0.426E-03
   0.432E+02 0.623E+02 -.178E+03   -.568E+02 -.766E+02 0.163E+03   0.129E+02 0.149E+02 0.173E+02   -.446E-04 0.270E-03 -.482E-03
   0.109E+01 -.922E+02 0.655E+03   -.326E+01 0.113E+03 -.651E+03   0.212E+01 -.205E+02 -.389E+01   0.565E-04 0.170E-03 0.514E-03
   0.252E+02 0.179E+02 -.389E+03   -.355E+02 -.116E+02 0.402E+03   0.103E+02 -.631E+01 -.123E+02   0.103E-03 0.149E-04 -.221E-03
   -.361E+02 0.226E+02 0.127E+03   0.459E+02 -.301E+02 -.113E+03   -.977E+01 0.743E+01 -.144E+02   -.761E-04 0.130E-03 -.711E-04
   0.347E+02 -.891E+02 -.618E+03   -.441E+02 0.876E+02 0.593E+03   0.948E+01 0.147E+01 0.244E+02   0.569E-04 0.633E-03 0.139E-02
   -.230E+02 -.528E+02 0.301E+03   0.287E+02 0.659E+02 -.313E+03   -.562E+01 -.131E+02 0.114E+02   0.609E-04 0.948E-04 0.222E-03
   0.946E+02 -.135E+03 -.874E+03   -.108E+03 0.149E+03 0.893E+03   0.130E+02 -.134E+02 -.193E+02   -.196E-03 0.603E-03 0.158E-02
   -.158E+02 0.911E+02 -.960E+03   0.227E+02 -.960E+02 0.979E+03   -.687E+01 0.502E+01 -.188E+02   -.178E-03 0.100E-03 0.147E-02
   0.265E+01 0.159E+02 -.477E+03   -.254E+02 0.325E+01 0.469E+03   0.227E+02 -.191E+02 0.792E+01   0.106E-03 -.376E-03 0.430E-03
   -.764E+02 -.157E+03 -.950E+03   0.102E+03 0.149E+03 0.978E+03   -.258E+02 0.776E+01 -.279E+02   -.211E-03 -.139E-03 0.789E-03
   -.894E+02 0.982E+01 -.929E+03   0.110E+03 0.215E+02 0.939E+03   -.209E+02 -.314E+02 -.995E+01   -.608E-04 0.933E-04 0.174E-02
   0.990E+02 -.155E+03 -.718E+03   -.113E+03 0.180E+03 0.693E+03   0.139E+02 -.249E+02 0.252E+02   0.230E-03 0.495E-03 0.154E-02
   -.241E+02 -.367E+02 -.916E+03   -.413E+01 0.498E+02 0.936E+03   0.282E+02 -.130E+02 -.202E+02   -.274E-03 0.357E-03 0.116E-02
   0.105E+03 -.101E+03 -.679E+03   -.131E+03 0.119E+03 0.715E+03   0.261E+02 -.178E+02 -.361E+02   -.633E-03 0.421E-03 0.834E-03
   -.120E+02 -.496E+02 0.133E+03   0.142E+02 0.565E+02 -.133E+03   -.212E+01 -.686E+01 -.533E+00   0.340E-05 -.374E-04 -.455E-04
   -.436E+02 -.177E+02 0.210E+03   0.474E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.708E+01   -.562E-05 -.348E-04 -.109E-03
   -.196E+02 -.466E+02 0.140E+03   0.227E+02 0.531E+02 -.140E+03   -.307E+01 -.656E+01 0.131E+00   0.214E-04 -.578E-05 -.265E-04
   -.430E+02 -.137E+02 0.210E+03   0.467E+02 0.156E+02 -.217E+03   -.373E+01 -.196E+01 0.721E+01   0.202E-04 0.647E-04 -.215E-03
   -.145E+02 -.493E+02 0.135E+03   0.168E+02 0.561E+02 -.134E+03   -.229E+01 -.675E+01 -.475E+00   0.169E-04 -.456E-05 -.178E-04
   -.410E+02 -.153E+02 0.212E+03   0.443E+02 0.174E+02 -.219E+03   -.327E+01 -.211E+01 0.739E+01   0.335E-05 -.635E-04 -.185E-04
   -.170E+02 -.484E+02 0.136E+03   0.196E+02 0.551E+02 -.135E+03   -.259E+01 -.670E+01 -.325E+00   -.168E-04 0.156E-05 0.118E-04
   -.419E+02 -.147E+02 0.211E+03   0.453E+02 0.167E+02 -.219E+03   -.338E+01 -.199E+01 0.737E+01   0.793E-05 0.711E-04 -.112E-03
   -.354E+02 0.366E+02 -.267E+02   0.413E+02 -.393E+02 0.224E+02   -.590E+01 0.273E+01 0.433E+01   -.985E-05 -.531E-04 0.182E-04
   0.455E+02 0.544E+02 -.974E+02   -.513E+02 -.590E+02 0.941E+02   0.582E+01 0.463E+01 0.328E+01   -.114E-04 -.112E-03 0.771E-04
   0.464E+02 -.769E+02 -.146E+03   -.513E+02 0.835E+02 0.146E+03   0.490E+01 -.670E+01 0.440E+00   -.853E-04 -.148E-04 0.141E-03
   -.258E+02 0.752E+02 -.164E+03   0.284E+02 -.830E+02 0.165E+03   -.257E+01 0.774E+01 -.591E+00   0.457E-04 -.563E-04 0.276E-03
   0.315E+02 -.180E+00 -.204E+03   -.352E+02 -.256E+01 0.210E+03   0.382E+01 0.276E+01 -.678E+01   0.534E-05 0.575E-04 0.366E-03
   -.872E+02 0.105E+02 -.166E+03   0.950E+02 -.115E+02 0.169E+03   -.786E+01 0.102E+01 -.248E+01   -.517E-04 0.774E-04 0.125E-03
   -.562E+02 0.236E+02 -.122E+03   0.639E+02 -.277E+02 0.123E+03   -.736E+01 0.399E+01 -.524E+00   -.166E-03 0.874E-04 0.119E-03
   0.344E+02 -.237E+02 -.542E+02   -.361E+02 0.239E+02 0.462E+02   0.171E+01 -.176E+00 0.802E+01   -.622E-04 0.680E-04 0.283E-03
 -----------------------------------------------------------------------------------------------
   -.138E+03 -.186E+02 0.101E+03   0.426E-13 -.167E-12 0.397E-11   0.138E+03 0.187E+02 -.101E+03   -.550E-03 0.848E-03 0.259E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.25824      1.24101      9.03691         0.020593      0.092092      0.060015
      3.65212      1.18156      7.18930        -0.085093     -0.053515     -0.085690
      2.94190      0.85337     14.25131         0.013403      0.001500      0.002213
      0.98910      3.84707      3.50002        -0.006752     -0.017576     -0.036763
      0.92085      3.69558     10.83033        -0.048860      0.533115     -0.589877
      3.43530      3.58730      5.34971        -0.010791      0.013245     -0.087458
      3.37292      3.35284     12.55844        -0.007143     -0.016061     -0.042351
      1.26609      6.12413      8.94221        -0.112455     -0.223619      0.236012
      3.70954      6.05660      7.17783        -0.033334      0.002410      0.035029
      3.23140      5.73592     14.48585         0.027936     -0.002704      0.058002
      1.11662      8.70475      3.42756         0.001092     -0.009536     -0.044718
      0.87078      8.50959     10.85368         0.424355     -0.260070     -0.031378
      3.51474      8.46827      5.34655        -0.020560     -0.032361     -0.096514
      3.38988      8.16192     12.63704         0.008849      0.033619     -0.037992
      6.09869      1.66134      9.05363         0.035174     -0.040305     -0.233729
      8.48284      0.93746      7.21389         0.066750     -0.037409     -0.120594
      7.94053      1.18206     14.44739         0.004796     -0.006460     -0.000699
      5.82459      3.56938      3.47336         0.043853     -0.007580     -0.017417
      5.85726      4.11193     10.79327        -0.262088      0.861409     -0.191308
      8.26296      3.36034      5.36980         0.009140      0.068507     -0.091954
      8.18819      3.43983     12.55422         0.009707      0.014819      0.004708
      6.17059      6.58832      9.01652        -0.060879     -0.083893      0.101281
      8.54518      5.86533      7.14066         0.075089      0.015421      0.011863
      7.97237      6.37690     15.21552         0.007377      0.013615      0.015938
      5.89578      8.44666      3.45139         0.049333     -0.009085     -0.000817
      5.76001      8.98597     10.84576         0.406006     -0.653800      0.578940
      8.36136      8.25931      5.29831         0.010925      0.002958     -0.111279
      8.21795      8.33449     12.75386         0.008526      0.006047      0.011723
      9.40889      3.75891     15.25773        -0.016204      0.015816      0.000742
      5.29742      2.10044     15.16287         0.016242     -0.013103     -0.000525
      5.51581      5.01247     16.22996         0.087389     -0.033513      0.037922
      0.70693      0.14143      2.41478        -0.016990     -0.015212      0.022980
      0.80354      0.27316     10.26625        -0.101409     -0.024711      0.000203
      2.94701      2.33916      6.28181         0.005311      0.006315      0.038052
      2.89621      1.80808     12.92152        -0.014584      0.010278     -0.010569
      1.51405      2.61122      2.51433         0.000504      0.037673      0.012205
      1.53129      2.68814      9.71572        -0.029671     -0.177587     -0.067526
      4.08418      4.76374      6.26957         0.021151     -0.068505     -0.005395
      3.51665      4.24020     13.92869        -0.006080      0.005241      0.003251
      4.54227      3.00340      4.30632         0.032040     -0.020753      0.012841
      4.37915      3.64663     11.25426        -0.482350     -0.668899      1.143058
      2.17960      4.23687      4.54798        -0.037336      0.019619      0.021848
      1.95140      3.96858     12.01804         0.015308      0.005601      0.009971
      2.61443      0.67776      8.34077         0.024464     -0.005690     -0.010678
      1.47614      0.66632     14.93567        -0.003432     -0.002623      0.006273
      0.14594      1.40314      7.86828        -0.034240      0.024672     -0.017114
      8.73989      2.23594     15.43243         0.000123     -0.004205     -0.004063
      0.50429      5.06347      2.56386        -0.008800     -0.017860      0.024378
      0.70026      5.12930     10.09721        -0.301547      0.179356     -0.498814
      3.01379      7.22496      6.27768        -0.012517      0.050595     -0.007159
      3.74204      6.71090     13.27073        -0.025326     -0.021983     -0.005208
      1.62502      7.42434      2.49227         0.003202      0.007024      0.024959
      1.41301      7.57706      9.64875        -0.048683      0.132627      0.004845
      4.11910      9.66193      6.27926         0.020903     -0.022510      0.027532
      3.68080      9.21140     13.84402        -0.012049      0.013852      0.001198
      4.65353      7.88023      4.34164         0.014997      0.004475      0.033156
      4.29534      8.47306     11.32413         0.151746     -0.071150      0.027011
      2.28489      9.10392      4.49575        -0.011441      0.025757      0.036071
      1.84041      8.37251     12.16444        -0.018413      0.003138      0.007208
      2.70938      5.61923      8.39061         0.070710      0.018303     -0.071666
      0.28934      6.25201      7.65414        -0.018901      0.063766     -0.083969
      8.93942      5.20302     15.92852         0.006352     -0.056441      0.004324
      5.44646      9.61874      2.44216         0.012308     -0.011040      0.015109
      5.61774      0.77526     10.33697         0.068251     -0.057529      0.259260
      7.97477      1.89250      6.00260        -0.025634      0.022773      0.043243
      7.66185      1.96138     13.03036         0.001016     -0.005727      0.008495
      6.34807      2.30089      2.53032        -0.009526      0.026429      0.007777
      6.42912      3.15709      9.60395         0.086620     -0.053133      0.205205
      8.57548      4.32833      6.63677        -0.011282     -0.088001     -0.031568
      9.03029      4.16155     13.72119         0.012155     -0.003253     -0.004542
      9.51132      3.20221      4.34874         0.051758     -0.032704      0.005179
      9.23204      3.17467     11.40587         1.100068     -0.328429     -1.745429
      6.98899      3.94268      4.55149        -0.044190      0.012701      0.015918
      6.89337      4.24032     12.04726         0.013668     -0.002403      0.009699
      7.40348      0.94330      8.42361        -0.098274      0.025601      0.087058
      6.50662      0.95446     15.22731         0.014694     -0.005719     -0.007744
      4.96210      1.80524      7.91040         0.078367      0.018092      0.097083
      3.83274      1.48509     15.48819        -0.023963      0.004349     -0.007505
      5.40975      4.75821      2.47045        -0.007996     -0.002672     -0.007188
      5.73783      5.63544     10.25661        -0.196961      0.062232     -0.332499
      8.05979      6.77225      5.88408        -0.032883      0.040609      0.008660
      8.23494      6.99177     13.70039         0.016544      0.025372     -0.051759
      6.38818      7.16377      2.51243         0.008951      0.018071      0.014959
      6.32809      8.08806      9.62085        -0.013782      0.130254     -0.043196
      8.67768      9.19784      6.59030         0.012393     -0.020274      0.023685
      8.65269      9.53239     13.90455         0.004728      0.003215     -0.008907
      9.60864      8.12604      4.27782         0.059997     -0.026550      0.024500
      9.13650      8.06737     11.37972        -0.645018      0.475071      1.582840
      7.09137      8.85605      4.48321        -0.050558      0.036981      0.004065
      6.76919      8.82155     12.15938        -0.008095     -0.005684     -0.007038
      7.57319      6.05444      8.42243        -0.025785     -0.005157      0.000511
      6.52079      5.64345     15.10787        -0.008939     -0.002630     -0.050552
      5.07830      6.63346      7.82361         0.013095      0.022946     -0.041679
      4.07611      5.71736     15.91526        -0.082559      0.021536     -0.080317
      5.57935      3.37152     16.12541         0.008335      0.054058     -0.026154
      5.24879      2.52771     13.56567        -0.036349     -0.000982     -0.037058
      8.05618      7.55309     16.35051        -0.021035     -0.013638     -0.000407
      1.18536      3.57346     15.79378         0.012021      0.014071      0.002235
      1.72705      6.27527     14.82106         0.029440     -0.044718      0.029911
      5.93261      5.39623     17.76981        -0.074523      0.050584     -0.052572
      3.55004      6.75636     18.73048        -0.324597      0.183090      0.001661
      1.01464      1.08523      2.51103         0.002876     -0.016253     -0.013782
      1.95568      2.89529      1.69761         0.007155     -0.015324     -0.005644
      0.94436      5.95778      2.56480         0.010582      0.012239     -0.012255
      2.05618      7.67303      1.65822        -0.000129     -0.016273      0.000616
      5.78160      0.81113      2.52924         0.002076     -0.015311     -0.027949
      6.72430      2.56641      1.67514         0.000117     -0.012004      0.003578
      5.78424      5.68039      2.53562         0.012819      0.019802     -0.011095
      6.77779      7.41649      1.65929         0.003810     -0.018489      0.004398
      6.00282      2.17513     13.04147         0.010349     -0.011209     -0.023287
      0.78928      0.11032     14.51764         0.000144      0.000107     -0.000461
      7.47340      8.32591     16.26791        -0.001888     -0.016498     -0.006796
      1.47157      2.63946     15.85058         0.008289     -0.009723      0.002448
      1.29696      5.93298     15.62616         0.057470      0.021246      0.011186
      6.85915      5.26333     18.03189        -0.054995      0.025610      0.022555
      4.40148      6.29187     18.76723         0.268541     -0.109214      0.047928
      3.36701      6.76619     17.77246        -0.035100      0.019361      0.085092
 -----------------------------------------------------------------------------------
    total drift:                                0.096367      0.031903      0.012548


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -847.2252752762 eV

  energy  without entropy=     -847.2368711212  energy(sigma->0) =     -847.22914056
 


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




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



volume of typ            1:     8.0 %

volume of typ            2:     5.1 %

volume of typ            3:     0.1 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.618   0.980   0.516   2.115
    2        0.619   0.978   0.513   2.110
    3        0.631   0.985   0.501   2.116
    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   0.471   1.998
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.623   0.968   0.490   2.081
   11        0.627   0.983   0.505   2.115
   12        0.619   0.980   0.514   2.113
   13        0.619   0.975   0.508   2.102
   14        0.622   0.982   0.513   2.116
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.620   0.953   0.477   2.050
   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   0.945   0.470   2.033
   25        0.629   0.982   0.500   2.112
   26        0.616   0.965   0.501   2.082
   27        0.617   0.981   0.518   2.116
   28        0.601   0.900   0.440   1.942
   29        0.624   0.959   0.477   2.060
   30        0.627   0.975   0.492   2.094
   31        0.625   0.970   0.491   2.085
   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        1.237   2.977   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   3.005   0.006   4.250
   44        1.235   2.991   0.006   4.232
   45        1.239   2.971   0.010   4.220
   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   2.989   0.006   4.228
   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   4.236
   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   4.229
   60        1.236   2.989   0.006   4.231
   61        1.233   3.001   0.005   4.239
   62        1.241   2.951   0.006   4.198
   63        1.240   2.971   0.009   4.219
   64        1.235   2.992   0.006   4.233
   65        1.234   2.997   0.006   4.236
   66        1.242   2.993   0.007   4.242
   67        1.238   2.973   0.010   4.221
   68        1.236   2.988   0.006   4.230
   69        1.233   3.002   0.005   4.240
   70        1.241   2.996   0.007   4.244
   71        1.230   3.006   0.005   4.240
   72        1.233   3.021   0.006   4.260
   73        1.232   2.996   0.005   4.233
   74        1.237   2.997   0.006   4.240
   75        1.232   3.005   0.005   4.242
   76        1.241   2.954   0.007   4.202
   77        1.231   3.005   0.005   4.241
   78        1.244   2.969   0.008   4.220
   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        1.234   2.950   0.005   4.188
   87        1.229   3.009   0.004   4.242
   88        1.238   2.961   0.006   4.205
   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   2.985   0.006   4.231
   93        1.231   3.007   0.005   4.242
   94        1.239   2.971   0.006   4.215
   95        1.233   2.988   0.005   4.226
   96        1.243   2.987   0.010   4.240
   97        1.243   2.956   0.011   4.210
   98        1.245   2.960   0.011   4.215
   99        1.243   2.960   0.011   4.214
  100        1.240   2.964   0.010   4.214
  101        1.250   2.937   0.016   4.202
  102        0.138   0.006   0.000   0.145
  103        0.153   0.006   0.000   0.159
  104        0.138   0.006   0.000   0.145
  105        0.153   0.006   0.000   0.159
  106        0.138   0.006   0.000   0.145
  107        0.153   0.006   0.000   0.159
  108        0.138   0.006   0.000   0.145
  109        0.153   0.006   0.000   0.159
  110        0.146   0.006   0.000   0.153
  111        0.148   0.006   0.000   0.154
  112        0.152   0.006   0.000   0.159
  113        0.148   0.006   0.000   0.154
  114        0.151   0.006   0.000   0.157
  115        0.151   0.006   0.000   0.158
  116        0.157   0.006   0.000   0.163
  117        0.156   0.006   0.000   0.162
--------------------------------------------------
tot         108.13  239.32   16.12  363.58
 

 total amount of memory used by VASP MPI-rank0   426155. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12089. 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):     1090.107
                            User time (sec):      902.825
                          System time (sec):      187.282
                         Elapsed time (sec):     1092.399
  
                   Maximum memory used (kb):      941936.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       263497
                          Major page faults:            0
                 Voluntary context switches:        22883