./iterations/neb0_image01_iter29_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)

Status: running
 vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex                        
  
 MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
 com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
 6685
 
 This VASP executable licensed from Materials Design, Inc.
 
 executed on                        Lin64 date 2025.07.01  05:10:55
 running on    3 total cores
 distrk:  each k-point on    3 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    3 groups


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


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

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

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

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

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

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

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

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


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


 ion  position               nearest neighbor table
   1  0.129  0.127  0.386-  46 1.62  37 1.62  44 1.63  33 1.63
   2  0.375  0.121  0.307-  77 1.62  54 1.63  44 1.63  34 1.63
   3  0.302  0.088  0.609-  55 1.62  45 1.63  35 1.64  78 1.65
   4  0.102  0.395  0.149-  48 1.61  71 1.62  42 1.63  36 1.67
   5  0.095  0.379  0.462-  43 1.60  37 1.62  49 1.63  72 1.63
   6  0.353  0.368  0.228-  42 1.63  38 1.63  40 1.63  34 1.63
   7  0.346  0.344  0.536-  43 1.64  39 1.64  35 1.66  41 1.67
   8  0.130  0.628  0.382-  61 1.62  53 1.62  60 1.63  49 1.63
   9  0.381  0.622  0.306-  93 1.62  38 1.62  50 1.63  60 1.63
  10  0.332  0.588  0.618-  39 1.62  99 1.63  51 1.64  94 1.67
  11  0.115  0.893  0.146-  32 1.61  87 1.62  58 1.63  52 1.67
  12  0.089  0.873  0.463-  53 1.62  33 1.62  88 1.63  59 1.63
  13  0.361  0.869  0.228-  58 1.62  56 1.63  54 1.63  50 1.63
  14  0.347  0.838  0.539-  57 1.62  55 1.63  51 1.63  59 1.63
  15  0.626  0.170  0.386-  75 1.62  77 1.62  68 1.63  64 1.63
  16  0.871  0.096  0.308-  46 1.62  75 1.62  85 1.62  65 1.62
  17  0.815  0.121  0.617-  66 1.64  76 1.65  47 1.65  86 1.66
  18  0.598  0.366  0.148-  79 1.61  73 1.63  40 1.63  67 1.67
  19  0.601  0.422  0.461-  41 1.62  80 1.62  68 1.63  74 1.63
  20  0.848  0.345  0.229-  71 1.62  73 1.62  65 1.62  69 1.62
  21  0.840  0.352  0.536-  72 1.57  74 1.60  70 1.61  66 1.64
  22  0.633  0.676  0.385-  91 1.61  93 1.62  80 1.62  84 1.62
  23  0.877  0.602  0.305-  69 1.62  91 1.62  61 1.62  81 1.62
  24  0.817  0.655  0.650-  92 1.63  97 1.64  82 1.66  62 1.68
  25  0.605  0.867  0.147-  63 1.61  56 1.63  89 1.63  83 1.66
  26  0.591  0.922  0.463-  84 1.62  64 1.62  57 1.62  90 1.66
  27  0.858  0.848  0.226-  87 1.62  89 1.62  81 1.63  85 1.63
  28  0.843  0.855  0.544-  90 1.64  82 1.64  88 1.68  86 1.72
  29  0.965  0.386  0.651-  98 1.62  70 1.63  62 1.66  47 1.67
  30  0.543  0.216  0.648-  95 1.62  78 1.62  96 1.65  76 1.67
  31  0.565  0.515  0.694-  94 1.62  92 1.64  95 1.65 100 1.65
  32  0.073  0.015  0.103- 102 1.00  11 1.61
  33  0.082  0.028  0.438-  12 1.62   1 1.63
  34  0.302  0.240  0.268-   2 1.63   6 1.63
  35  0.298  0.186  0.552-   3 1.64   7 1.66
  36  0.155  0.268  0.107- 103 0.97   4 1.67
  37  0.157  0.276  0.415-   1 1.62   5 1.62
  38  0.419  0.489  0.268-   9 1.62   6 1.63
  39  0.360  0.435  0.595-  10 1.62   7 1.64
  40  0.466  0.308  0.184-   6 1.63  18 1.63
  41  0.449  0.374  0.480-  19 1.62   7 1.67
  42  0.224  0.435  0.194-   6 1.63   4 1.63
  43  0.200  0.407  0.513-   5 1.60   7 1.64
  44  0.268  0.070  0.356-   1 1.63   2 1.63
  45  0.152  0.068  0.638- 111 0.98   3 1.63
  46  0.015  0.144  0.336-  16 1.62   1 1.62
  47  0.897  0.229  0.659-  17 1.65  29 1.67
  48  0.052  0.520  0.109- 104 1.00   4 1.61
  49  0.072  0.526  0.431-   5 1.63   8 1.63
  50  0.309  0.741  0.268-   9 1.63  13 1.63
  51  0.381  0.688  0.566-  14 1.63  10 1.64
  52  0.167  0.762  0.106- 105 0.97  11 1.67
  53  0.145  0.778  0.412-  12 1.62   8 1.62
  54  0.423  0.992  0.268-   2 1.63  13 1.63
  55  0.378  0.945  0.591-   3 1.62  14 1.63
  56  0.478  0.809  0.185-  13 1.63  25 1.63
  57  0.441  0.870  0.483-  26 1.62  14 1.62
  58  0.234  0.934  0.192-  13 1.62  11 1.63
  59  0.188  0.862  0.519-  14 1.63  12 1.63
  60  0.278  0.577  0.358-   8 1.63   9 1.63
  61  0.030  0.642  0.327-  23 1.62   8 1.62
  62  0.916  0.534  0.680-  29 1.66  24 1.68
  63  0.559  0.987  0.104- 106 1.00  25 1.61
  64  0.577  0.080  0.441-  26 1.62  15 1.63
  65  0.818  0.194  0.256-  16 1.62  20 1.62
  66  0.786  0.201  0.556-  21 1.64  17 1.64
  67  0.651  0.236  0.108- 107 0.97  18 1.67
  68  0.660  0.324  0.410-  15 1.63  19 1.63
  69  0.880  0.444  0.283-  23 1.62  20 1.62
  70  0.926  0.427  0.586-  21 1.61  29 1.63
  71  0.976  0.329  0.186-  20 1.62   4 1.62
  72  0.947  0.326  0.487-  21 1.57   5 1.63
  73  0.717  0.405  0.194-  20 1.62  18 1.63
  74  0.707  0.435  0.514-  21 1.60  19 1.63
  75  0.760  0.097  0.360-  15 1.62  16 1.62
  76  0.668  0.099  0.650-  17 1.65  30 1.67
  77  0.509  0.185  0.338-  15 1.62   2 1.62
  78  0.393  0.152  0.661-  30 1.62   3 1.65
  79  0.555  0.488  0.105- 108 1.00  18 1.61
  80  0.589  0.578  0.438-  19 1.62  22 1.62
  81  0.827  0.695  0.251-  23 1.62  27 1.63
  82  0.843  0.717  0.585-  28 1.64  24 1.66
  83  0.656  0.735  0.107- 109 0.97  25 1.66
  84  0.649  0.830  0.411-  26 1.62  22 1.62
  85  0.891  0.944  0.281-  16 1.62  27 1.63
  86  0.887  0.978  0.594-  17 1.66  28 1.72
  87  0.986  0.834  0.183-  27 1.62  11 1.62
  88  0.938  0.828  0.486-  12 1.63  28 1.68
  89  0.728  0.909  0.191-  27 1.62  25 1.63
  90  0.694  0.905  0.519-  28 1.64  26 1.66
  91  0.777  0.621  0.360-  22 1.61  23 1.62
  92  0.668  0.581  0.646-  24 1.63  31 1.64
  93  0.521  0.681  0.334-  22 1.62   9 1.62
  94  0.419  0.587  0.680-  31 1.62  10 1.67
  95  0.570  0.347  0.689-  30 1.62  31 1.65
  96  0.539  0.261  0.580- 110 0.98  30 1.65
  97  0.827  0.776  0.698- 112 0.97  24 1.64
  98  0.121  0.367  0.674- 113 0.98  29 1.62
  99  0.176  0.642  0.631- 114 0.97  10 1.63
 100  0.611  0.549  0.760- 115 0.98  31 1.65
 101  0.362  0.695  0.799- 116 0.96 117 0.97
 102  0.104  0.111  0.107-  32 1.00
 103  0.201  0.297  0.072-  36 0.97
 104  0.097  0.611  0.109-  48 1.00
 105  0.211  0.787  0.071-  52 0.97
 106  0.593  0.083  0.108-  63 1.00
 107  0.690  0.263  0.072-  67 0.97
 108  0.594  0.583  0.108-  79 1.00
 109  0.696  0.761  0.071-  83 0.97
 110  0.615  0.223  0.557-  96 0.98
 111  0.082  0.011  0.620-  45 0.98
 112  0.766  0.855  0.694-  97 0.97
 113  0.151  0.271  0.677-  98 0.98
 114  0.130  0.609  0.666-  99 0.97
 115  0.708  0.539  0.770- 100 0.98
 116  0.447  0.646  0.800- 101 0.96
 117  0.343  0.696  0.759- 101 0.97
 
  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
     0.302355870  0.087564640  0.608528030
     0.101505090  0.394800890  0.149396730
     0.094500930  0.379254990  0.462287630
     0.352544350  0.368142890  0.228349920
     0.346050910  0.344240190  0.536035430
     0.129931190  0.628481880  0.381694370
     0.380687870  0.621551870  0.306382490
     0.331711130  0.588385900  0.618496600
     0.114591750  0.893315570  0.146303740
     0.089363040  0.873287100  0.463284370
     0.360695780  0.869046620  0.228215260
     0.347208700  0.838335370  0.539248530
     0.625871170  0.170492830  0.386450170
     0.870542010  0.096205750  0.307921610
     0.814548100  0.121052660  0.616760240
     0.597741670  0.366303200  0.148258790
     0.601094730  0.421982620  0.460705990
     0.847977380  0.344851180  0.229207620
     0.840073680  0.352445340  0.535851930
     0.633249870  0.676118660  0.384866170
     0.876939460  0.601922530  0.304795670
     0.817393580  0.654939660  0.649772950
     0.605048260  0.866828810  0.147321180
     0.591114920  0.922174830  0.462946460
     0.858074970  0.847602800  0.226156010
     0.842954370  0.855050470  0.544399370
     0.965196300  0.385699880  0.651272660
     0.543299740  0.216345210  0.647707830
     0.565026830  0.515111080  0.693873930
     0.072547710  0.014514230  0.103073870
     0.082462280  0.028032950  0.438210170
     0.302433900  0.240054190  0.268136210
     0.297836970  0.185742170  0.551756460
     0.155377600  0.267973470  0.107323060
     0.157147340  0.275867080  0.414711210
     0.419133920  0.488873600  0.267613630
     0.360472560  0.435126180  0.594711900
     0.466145670  0.308220310  0.183813540
     0.449404890  0.374230920  0.480382830
     0.223678930  0.434804240  0.194128540
     0.200138860  0.407161310  0.513046970
     0.268303470  0.069554680  0.356021960
     0.152007640  0.068012290  0.637861030
     0.014977020  0.143995640  0.335854020
     0.897373170  0.228972150  0.658638210
     0.051752090  0.519632810  0.109437080
     0.071863500  0.526388760  0.430994670
     0.309286780  0.741453380  0.267959750
     0.381141700  0.687994000  0.565817610
     0.166765770  0.761914780  0.106381600
     0.145008760  0.777587070  0.411852740
     0.422718310  0.991544910  0.268027310
     0.377960970  0.945117860  0.590995880
     0.477563390  0.808700190  0.185321140
     0.440804600  0.869538620  0.483365540
     0.234484590  0.934279950  0.191899200
     0.188309410  0.861630960  0.519427820
     0.278047300  0.576667420  0.358149440
     0.029693650  0.641605210  0.326713360
     0.916483920  0.533779310  0.679935170
     0.558936860  0.987112910  0.104242560
     0.576514180  0.079560130  0.441229100
     0.818402230  0.194216080  0.256218100
     0.785970360  0.200718740  0.556150030
     0.651463830  0.236125840  0.108005680
     0.659781030  0.323992910  0.409940360
     0.880049050  0.444190060  0.283287380
     0.925929630  0.426734740  0.585736610
     0.976088160  0.328623690  0.185624160
     0.947427580  0.325797120  0.486854530
     0.717237120  0.404613360  0.194278260
     0.707325690  0.434923580  0.514272580
     0.759774050  0.096805540  0.359557990
     0.667631130  0.098965870  0.650344330
     0.509230030  0.185260820  0.337651730
     0.393268740  0.152137650  0.661414240
     0.555169270  0.488305960  0.105449850
     0.588838090  0.578330570  0.437799000
     0.827126940  0.694994720  0.251159150
     0.843055570  0.717296490  0.584803980
     0.655579720  0.735173520  0.107241830
     0.649412750  0.830028500  0.410661540
     0.890537430  0.943917800  0.281303810
     0.887316880  0.977667930  0.593625520
     0.986075910  0.833925820  0.182596780
     0.937623570  0.827905250  0.485738310
     0.727744020  0.908842650  0.191363940
     0.694394150  0.905235770  0.519015500
     0.777189760  0.621330640  0.359507640
     0.667974600  0.581135180  0.646031100
     0.521155360  0.680751250  0.333947090
     0.418771780  0.587156040  0.679804600
     0.570244990  0.346772440  0.688890880
     0.538966580  0.261263850  0.579627930
     0.827029260  0.776037760  0.697975830
     0.121195210  0.367100310  0.674384510
     0.175779430  0.641776480  0.631262560
     0.610839220  0.549362950  0.760260080
     0.361649950  0.695129660  0.799288420
     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
     0.615427650  0.223479680  0.557208270
     0.081779910  0.011166360  0.619729810
     0.766455120  0.854713070  0.694274500
     0.150764140  0.271294780  0.676670660
     0.130084150  0.609445300  0.665719730
     0.707767460  0.538709260  0.770252780
     0.447491380  0.646309610  0.800207520
     0.343255850  0.695774110  0.758569160

  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
   0.30235587  0.08756464  0.60852803
   0.10150509  0.39480089  0.14939673
   0.09450093  0.37925499  0.46228763
   0.35254435  0.36814289  0.22834992
   0.34605091  0.34424019  0.53603543
   0.12993119  0.62848188  0.38169437
   0.38068787  0.62155187  0.30638249
   0.33171113  0.58838590  0.61849660
   0.11459175  0.89331557  0.14630374
   0.08936304  0.87328710  0.46328437
   0.36069578  0.86904662  0.22821526
   0.34720870  0.83833537  0.53924853
   0.62587117  0.17049283  0.38645017
   0.87054201  0.09620575  0.30792161
   0.81454810  0.12105266  0.61676024
   0.59774167  0.36630320  0.14825879
   0.60109473  0.42198262  0.46070599
   0.84797738  0.34485118  0.22920762
   0.84007368  0.35244534  0.53585193
   0.63324987  0.67611866  0.38486617
   0.87693946  0.60192253  0.30479567
   0.81739358  0.65493966  0.64977295
   0.60504826  0.86682881  0.14732118
   0.59111492  0.92217483  0.46294646
   0.85807497  0.84760280  0.22615601
   0.84295437  0.85505047  0.54439937
   0.96519630  0.38569988  0.65127266
   0.54329974  0.21634521  0.64770783
   0.56502683  0.51511108  0.69387393
   0.07254771  0.01451423  0.10307387
   0.08246228  0.02803295  0.43821017
   0.30243390  0.24005419  0.26813621
   0.29783697  0.18574217  0.55175646
   0.15537760  0.26797347  0.10732306
   0.15714734  0.27586708  0.41471121
   0.41913392  0.48887360  0.26761363
   0.36047256  0.43512618  0.59471190
   0.46614567  0.30822031  0.18381354
   0.44940489  0.37423092  0.48038283
   0.22367893  0.43480424  0.19412854
   0.20013886  0.40716131  0.51304697
   0.26830347  0.06955468  0.35602196
   0.15200764  0.06801229  0.63786103
   0.01497702  0.14399564  0.33585402
   0.89737317  0.22897215  0.65863821
   0.05175209  0.51963281  0.10943708
   0.07186350  0.52638876  0.43099467
   0.30928678  0.74145338  0.26795975
   0.38114170  0.68799400  0.56581761
   0.16676577  0.76191478  0.10638160
   0.14500876  0.77758707  0.41185274
   0.42271831  0.99154491  0.26802731
   0.37796097  0.94511786  0.59099588
   0.47756339  0.80870019  0.18532114
   0.44080460  0.86953862  0.48336554
   0.23448459  0.93427995  0.19189920
   0.18830941  0.86163096  0.51942782
   0.27804730  0.57666742  0.35814944
   0.02969365  0.64160521  0.32671336
   0.91648392  0.53377931  0.67993517
   0.55893686  0.98711291  0.10424256
   0.57651418  0.07956013  0.44122910
   0.81840223  0.19421608  0.25621810
   0.78597036  0.20071874  0.55615003
   0.65146383  0.23612584  0.10800568
   0.65978103  0.32399291  0.40994036
   0.88004905  0.44419006  0.28328738
   0.92592963  0.42673474  0.58573661
   0.97608816  0.32862369  0.18562416
   0.94742758  0.32579712  0.48685453
   0.71723712  0.40461336  0.19427826
   0.70732569  0.43492358  0.51427258
   0.75977405  0.09680554  0.35955799
   0.66763113  0.09896587  0.65034433
   0.50923003  0.18526082  0.33765173
   0.39326874  0.15213765  0.66141424
   0.55516927  0.48830596  0.10544985
   0.58883809  0.57833057  0.43779900
   0.82712694  0.69499472  0.25115915
   0.84305557  0.71729649  0.58480398
   0.65557972  0.73517352  0.10724183
   0.64941275  0.83002850  0.41066154
   0.89053743  0.94391780  0.28130381
   0.88731688  0.97766793  0.59362552
   0.98607591  0.83392582  0.18259678
   0.93762357  0.82790525  0.48573831
   0.72774402  0.90884265  0.19136394
   0.69439415  0.90523577  0.51901550
   0.77718976  0.62133064  0.35950764
   0.66797460  0.58113518  0.64603110
   0.52115536  0.68075125  0.33394709
   0.41877178  0.58715604  0.67980460
   0.57024499  0.34677244  0.68889088
   0.53896658  0.26126385  0.57962793
   0.82702926  0.77603776  0.69797583
   0.12119521  0.36710031  0.67438451
   0.17577943  0.64177648  0.63126256
   0.61083922  0.54936295  0.76026008
   0.36164995  0.69512966  0.79928842
   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
   0.61542765  0.22347968  0.55720827
   0.08177991  0.01116636  0.61972981
   0.76645512  0.85471307  0.69427450
   0.15076414  0.27129478  0.67667066
   0.13008415  0.60944530  0.66571973
   0.70776746  0.53870926  0.77025278
   0.44749138  0.64630961  0.80020752
   0.34325585  0.69577411  0.75856916
 
 position of ions in cartesian coordinates  (Angst):
   1.25824390  1.24101145  9.03690520
   3.65212271  1.18155697  7.18929855
   2.94625235  0.85325787 14.25639996
   0.98909808  3.84706621  3.50001878
   0.92084730  3.69558198 10.83032666
   3.43530496  3.58730213  5.34970885
   3.37203080  3.35438657 12.55806652
   1.26609109  6.12412855  8.94221356
   3.70954443  6.05660032  7.17783093
   3.23229940  5.73342049 14.48994043
   1.11661868  8.70475278  3.42755720
   0.87078206  8.50958895 10.85367797
   3.51473510  8.46826836  5.34655408
   3.38331268  8.16900811 12.63334200
   6.09868896  1.66133669  9.05363092
   8.48283992  0.93745961  7.21388894
   7.93721734  1.17957586 14.44926154
   5.82458611  3.56937560  3.47335949
   5.85725940  4.11193368 10.79327251
   8.26296294  3.36034025  5.36980277
   8.18594676  3.43434018 12.55376754
   6.17058937  6.58831658  9.01652147
   8.54517872  5.86532575  7.14065542
   7.96494461  6.38194163 15.22267275
   5.89578386  8.44665731  3.45139346
   5.76001294  8.98596664 10.84576152
   8.36135709  8.25931292  5.29831063
   8.21401713  8.33188540 12.75401423
   9.40518161  3.75838305 15.25780747
   5.29408652  2.10813696 15.17429177
   5.50580224  5.01940720 16.25585639
   0.70692810  0.14143130  2.41478164
   0.80353884  0.27316204 10.26624764
   2.94701270  2.33916484  6.28180932
   2.90221874  1.80993114 12.92637378
   1.51404906  2.61121924  2.51433031
   1.53129397  2.68813710  9.71572152
   4.08417504  4.76374080  6.26956649
   3.51255998  4.24000874 13.93272009
   4.54227258  3.00339733  4.30632479
   4.37914506  3.64662584 11.25425522
   2.17959907  4.23687165  4.54798131
   1.95021710  3.96751010 12.01950024
   2.61443487  0.67776306  8.34076855
   1.48121109  0.66273352 14.94360410
   0.14594088  1.40313959  7.86828051
   8.74429133  2.23117790 15.43036522
   0.50428893  5.06346838  2.56385689
   0.70026094  5.12930052 10.09720521
   3.01378936  7.22495900  6.27767528
   3.71396669  6.70403369 13.25579391
   1.62501903  7.42434143  2.49227408
   1.41301176  7.57705724  9.64875420
   4.11910248  9.66193090  6.27925805
   3.68297264  9.20953087 13.84566236
   4.65353049  7.88023344  4.34164437
   4.29534108  8.47306257 11.32413319
   2.28489288  9.10392280  4.49575305
   1.83494715  8.39600780 12.16898875
   2.70938187  5.61923187  8.39061047
   0.28934443  6.25200648  7.65413605
   8.93051259  5.20131641 15.92930358
   5.44645962  9.61874407  2.44216134
   5.61773865  0.77525937 10.33697416
   7.97477322  1.89250363  6.00259566
   7.65874670  1.95586763 13.02930493
   6.34807203  2.30088575  2.53032251
   6.42911749  3.15709059  9.60395157
   8.57547956  4.32833009  6.63676609
   9.02255461  4.15823986 13.72244986
   9.51131538  3.20221439  4.34874342
   9.23203752  3.17467139 11.40587214
   6.98898801  3.94268206  4.55148891
   6.89240787  4.23803454 12.04821344
   7.40348147  0.94330416  8.42360953
   6.50561137  0.96435511 15.23605885
   4.96210037  1.80524071  7.91039668
   3.83213645  1.48247795 15.49540116
   5.40974702  4.75820953  2.47044534
   5.73782678  5.63543814 10.25661488
   8.05978958  6.77225095  5.88407620
   8.21500325  6.98956653 13.70060051
   6.38817858  7.16376603  2.51242728
   6.32808565  8.08806331  9.62084715
   8.67768169  9.19783710  6.59029564
   8.64629962  9.52670916 13.90726872
   9.60863921  8.12604005  4.27781893
   9.13650411  8.06737369 11.37972169
   7.09137061  8.85605361  4.48321315
   6.76639880  8.82090702 12.15932905
   7.57318572  6.05444458  8.42242995
   6.50895825  5.66276716 15.13500988
   5.07830460  6.63345802  7.82360556
   4.08064623  5.72143634 15.92624463
   5.55664966  3.37906162 16.13911509
   5.25186282  2.54583856 13.57933766
   8.05883776  7.56196027 16.35195439
   1.18096491  3.57714289 15.79926450
   1.71285102  6.25367539 14.78901725
   5.95221283  5.35316838 17.81112987
   3.52403284  6.77356585 18.72547333
   1.01463687  1.08523349  2.51103380
   1.95567547  2.89529433  1.69761093
   0.94436278  5.95777508  2.56479939
   2.05617790  7.67303333  1.65822080
   5.78160430  0.81113337  2.52924437
   6.72430354  2.56640706  1.67514073
   5.78423829  5.68039249  2.53561693
   6.77778728  7.41648702  1.65928746
   5.99692396  2.17765752 13.05409704
   0.79688961  0.10880859 14.51883168
   7.46858395  8.32859766 16.26524082
   1.46909402  2.64358315 15.85282369
   1.26758158  5.93863003 15.59626880
   6.89671262  5.24935542 18.04523565
   4.36049920  6.29784766 18.74700571
   3.34479484  6.77984558 17.77151554
 


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


 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   426140. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12074. 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         1345
 Maximum index for augmentation-charges         1352 (set IRDMAX)


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


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



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



 eigenvalue-minimisations  :  2892
 total energy-change (2. order) : 0.4231134E+04  (-0.2386357E+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  =     45829.04121827
  -Hartree energ DENC   =    -75934.28481161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.78616463
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =        -0.01153321
  eigenvalues    EBANDS =     -1936.45724650
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4231.13370797 eV

  energy without entropy =     4231.14524118  energy(sigma->0) =     4231.13755238


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




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



 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.4662003E+04  (-0.4558865E+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  =     45829.04121827
  -Hartree energ DENC   =    -75934.28481161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.78616463
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01438074
  eigenvalues    EBANDS =     -6598.48626613
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -430.86939771 eV

  energy without entropy =     -430.88377845  energy(sigma->0) =     -430.87419129


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5126317E+03  (-0.5104318E+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  =     45829.04121827
  -Hartree energ DENC   =    -75934.28481161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.78616463
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01519082
  eigenvalues    EBANDS =     -7111.11878255
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -943.50110405 eV

  energy without entropy =     -943.51629486  energy(sigma->0) =     -943.50616765


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.1220532E+02  (-0.1215985E+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  =     45829.04121827
  -Hartree energ DENC   =    -75934.28481161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.78616463
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01486643
  eigenvalues    EBANDS =     -7123.32377695
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.70642284 eV

  energy without entropy =     -955.72128926  energy(sigma->0) =     -955.71137831


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.4010816E+00  (-0.4005300E+00)
 number of electron     559.9999782 magnetization 
 augmentation part       51.8898947 magnetization 

 Broyden mixing:
  rms(total) = 0.81247E+01    rms(broyden)= 0.81191E+01
  rms(prec ) = 0.84365E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45829.04121827
  -Hartree energ DENC   =    -75934.28481161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.78616463
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01476537
  eigenvalues    EBANDS =     -7123.72475747
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -956.10750441 eV

  energy without entropy =     -956.12226979  energy(sigma->0) =     -956.11242620


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) : 0.1081066E+03  (-0.4711939E+02)
 number of electron     559.9999827 magnetization 
 augmentation part       42.2440744 magnetization 

 Broyden mixing:
  rms(total) = 0.37642E+01    rms(broyden)= 0.37619E+01
  rms(prec ) = 0.37969E+01
  weight for this iteration     100.00

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45829.04121827
  -Hartree energ DENC   =    -77239.92875287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.78185128
  PAW double counting   =     45910.36048891   -45513.72769666
  entropy T*S    EENTRO =         0.01159588
  eigenvalues    EBANDS =     -5770.25678523
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -848.00090944 eV

  energy without entropy =     -848.01250532  energy(sigma->0) =     -848.00477474


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




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



 eigenvalue-minimisations  :  3534
 total energy-change (2. order) : 0.4651696E+00  (-0.1442029E+01)
 number of electron     559.9999829 magnetization 
 augmentation part       41.5664741 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=   1.2786
  1.2786  1.2786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45829.04121827
  -Hartree energ DENC   =    -77447.79440753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1810.93608599
  PAW double counting   =     65566.04911857   -65169.08152491
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5573.41499707
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.53573985 eV

  energy without entropy =     -847.54733569  energy(sigma->0) =     -847.53960513


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




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



 eigenvalue-minimisations  :  3156
 total energy-change (2. order) : 0.3343509E+00  (-0.9624488E-01)
 number of electron     559.9999827 magnetization 
 augmentation part       41.7786965 magnetization 

 Broyden mixing:
  rms(total) = 0.59353E+00    rms(broyden)= 0.59351E+00
  rms(prec ) = 0.61076E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5577
  1.0862  1.0862  2.5008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45829.04121827
  -Hartree energ DENC   =    -77544.58478622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1814.91371607
  PAW double counting   =     75604.22716184   -75207.31852995
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5480.20893579
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.20138895 eV

  energy without entropy =     -847.21298479  energy(sigma->0) =     -847.20525423


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.4427245E-01  (-0.4098335E-01)
 number of electron     559.9999828 magnetization 
 augmentation part       41.7041206 magnetization 

 Broyden mixing:
  rms(total) = 0.85644E-01    rms(broyden)= 0.85600E-01
  rms(prec ) = 0.96046E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5021
  2.5208  1.0376  1.0376  1.4123

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45829.04121827
  -Hartree energ DENC   =    -77668.45927982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.82919945
  PAW double counting   =     83448.58771782   -83052.24928050
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5361.63545855
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.15711650 eV

  energy without entropy =     -847.16871234  energy(sigma->0) =     -847.16098178


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




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



 eigenvalue-minimisations  :  3129
 total energy-change (2. order) :-0.6797866E-02  (-0.7101509E-02)
 number of electron     559.9999828 magnetization 
 augmentation part       41.6607984 magnetization 

 Broyden mixing:
  rms(total) = 0.58942E-01    rms(broyden)= 0.58912E-01
  rms(prec ) = 0.67037E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3846
  2.5550  1.6611  1.0258  1.0258  0.6551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45829.04121827
  -Hartree energ DENC   =    -77691.59006362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.38467174
  PAW double counting   =     83008.61835953   -82612.24288034
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5339.10398678
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.16391437 eV

  energy without entropy =     -847.17551021  energy(sigma->0) =     -847.16777965


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.1692103E-04  (-0.6460229E-03)
 number of electron     559.9999828 magnetization 
 augmentation part       41.6745349 magnetization 

 Broyden mixing:
  rms(total) = 0.33488E-01    rms(broyden)= 0.33485E-01
  rms(prec ) = 0.42187E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4772
  2.4976  2.2600  1.0331  1.0331  1.0196  1.0196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45829.04121827
  -Hartree energ DENC   =    -77702.07960723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.48648725
  PAW double counting   =     82801.92351999   -82405.46672476
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5328.79755779
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.16389745 eV

  energy without entropy =     -847.17549329  energy(sigma->0) =     -847.16776273


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




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



 eigenvalue-minimisations  :  3039
 total energy-change (2. order) :-0.1624845E-02  (-0.7076680E-03)
 number of electron     559.9999828 magnetization 
 augmentation part       41.6749221 magnetization 

 Broyden mixing:
  rms(total) = 0.11715E-01    rms(broyden)= 0.11702E-01
  rms(prec ) = 0.20624E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5021
  2.9463  2.5198  1.1471  1.1471  0.9069  0.9238  0.9238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45829.04121827
  -Hartree energ DENC   =    -77719.02516976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.62792080
  PAW double counting   =     82476.60464187   -82080.08101029
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5312.06189002
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.16552229 eV

  energy without entropy =     -847.17711813  energy(sigma->0) =     -847.16938757


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.3331511E-02  (-0.4245568E-03)
 number of electron     559.9999828 magnetization 
 augmentation part       41.6802646 magnetization 

 Broyden mixing:
  rms(total) = 0.13416E-01    rms(broyden)= 0.13410E-01
  rms(prec ) = 0.17523E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5000
  3.1183  2.5408  1.1446  1.1446  1.1411  1.1411  0.8848  0.8848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45829.04121827
  -Hartree energ DENC   =    -77731.22229908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.69634958
  PAW double counting   =     82382.44619064   -81985.87469312
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5299.98438692
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.16885380 eV

  energy without entropy =     -847.18044964  energy(sigma->0) =     -847.17271908


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




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



 eigenvalue-minimisations  :  3138
 total energy-change (2. order) :-0.3844302E-02  (-0.2782222E-03)
 number of electron     559.9999828 magnetization 
 augmentation part       41.6794124 magnetization 

 Broyden mixing:
  rms(total) = 0.94157E-02    rms(broyden)= 0.94074E-02
  rms(prec ) = 0.12306E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5928
  3.4903  2.4430  2.1945  1.1223  1.1223  0.9152  1.0271  1.0100  1.0100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45829.04121827
  -Hartree energ DENC   =    -77738.30489638
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.72309114
  PAW double counting   =     82428.18970290   -82031.61772876
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5292.93285210
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.17269811 eV

  energy without entropy =     -847.18429395  energy(sigma->0) =     -847.17656339


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




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



 eigenvalue-minimisations  :  3084
 total energy-change (2. order) :-0.4769335E-02  (-0.1167683E-03)
 number of electron     559.9999828 magnetization 
 augmentation part       41.6777681 magnetization 

 Broyden mixing:
  rms(total) = 0.35102E-02    rms(broyden)= 0.35041E-02
  rms(prec ) = 0.53826E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7053
  4.7676  2.7667  2.4875  1.0745  1.0745  1.0834  1.0834  0.9163  0.9163  0.8828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45829.04121827
  -Hartree energ DENC   =    -77746.78026519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.75590257
  PAW double counting   =     82525.80674732   -82129.24116292
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5284.48867432
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.17746744 eV

  energy without entropy =     -847.18906328  energy(sigma->0) =     -847.18133272


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




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



 eigenvalue-minimisations  :  3129
 total energy-change (2. order) :-0.2295066E-02  (-0.4324004E-04)
 number of electron     559.9999828 magnetization 
 augmentation part       41.6762890 magnetization 

 Broyden mixing:
  rms(total) = 0.36207E-02    rms(broyden)= 0.36192E-02
  rms(prec ) = 0.42986E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7104
  5.3193  2.8231  2.4711  1.0142  1.0142  1.0226  1.0226  1.1719  1.1236  0.8618
  0.9703

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45829.04121827
  -Hartree energ DENC   =    -77751.02101312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.76224951
  PAW double counting   =     82543.37731760   -82146.81655468
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5280.25174691
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.17976251 eV

  energy without entropy =     -847.19135835  energy(sigma->0) =     -847.18362779


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




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



 eigenvalue-minimisations  :  3075
 total energy-change (2. order) :-0.1069607E-02  (-0.1822069E-04)
 number of electron     559.9999828 magnetization 
 augmentation part       41.6763352 magnetization 

 Broyden mixing:
  rms(total) = 0.24304E-02    rms(broyden)= 0.24289E-02
  rms(prec ) = 0.29006E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7262
  5.6355  2.8211  2.4615  1.3438  1.3438  1.2622  1.0533  1.0533  0.8752  0.8752
  0.9949  0.9949

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45829.04121827
  -Hartree energ DENC   =    -77752.18776745
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.75795237
  PAW double counting   =     82528.07837884   -82131.51857573
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5279.08080524
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.18083211 eV

  energy without entropy =     -847.19242795  energy(sigma->0) =     -847.18469739


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




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



 eigenvalue-minimisations  :  2328
 total energy-change (2. order) :-0.7093241E-03  (-0.2691135E-05)
 number of electron     559.9999828 magnetization 
 augmentation part       41.6766227 magnetization 

 Broyden mixing:
  rms(total) = 0.13219E-02    rms(broyden)= 0.13217E-02
  rms(prec ) = 0.16911E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8704
  6.8898  3.2193  2.5330  2.4743  0.9703  0.9703  1.1842  1.1842  0.8729  1.0422
  1.0422  0.9661  0.9661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45829.04121827
  -Hartree energ DENC   =    -77752.85337768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.75438382
  PAW double counting   =     82517.66516068   -82121.10609131
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5278.41160206
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.18154144 eV

  energy without entropy =     -847.19313728  energy(sigma->0) =     -847.18540672


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




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



 eigenvalue-minimisations  :  2661
 total energy-change (2. order) :-0.5428735E-03  (-0.3826277E-05)
 number of electron     559.9999828 magnetization 
 augmentation part       41.6769797 magnetization 

 Broyden mixing:
  rms(total) = 0.70933E-03    rms(broyden)= 0.70865E-03
  rms(prec ) = 0.85686E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8601
  7.0830  3.4064  2.6191  2.4770  1.2463  1.2463  0.9906  0.9906  1.0272  1.0272
  0.8763  0.8763  1.0873  1.0873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45829.04121827
  -Hartree energ DENC   =    -77753.55614701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.75168387
  PAW double counting   =     82510.52961677   -82113.97138654
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5277.70583651
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.18208431 eV

  energy without entropy =     -847.19368015  energy(sigma->0) =     -847.18594959


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




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



 eigenvalue-minimisations  :  2616
 total energy-change (2. order) :-0.9607117E-04  (-0.3080402E-05)
 number of electron     559.9999828 magnetization 
 augmentation part       41.6767215 magnetization 

 Broyden mixing:
  rms(total) = 0.65510E-03    rms(broyden)= 0.65399E-03
  rms(prec ) = 0.72961E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8245
  7.3606  3.5516  2.8116  2.4763  1.2800  1.2800  0.9861  0.9861  1.1364  1.1089
  0.9085  0.9085  0.9700  0.8014  0.8014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45829.04121827
  -Hartree energ DENC   =    -77753.69598309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.75459054
  PAW double counting   =     82511.92300639   -82115.36463842
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5277.56914089
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.18218038 eV

  energy without entropy =     -847.19377622  energy(sigma->0) =     -847.18604566


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




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



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.3437959E-04  (-0.3530412E-06)
 number of electron     559.9999828 magnetization 
 augmentation part       41.6768525 magnetization 

 Broyden mixing:
  rms(total) = 0.58697E-03    rms(broyden)= 0.58693E-03
  rms(prec ) = 0.63335E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8295
  7.4275  3.7707  2.8284  2.4547  1.6463  1.2675  1.2675  1.0556  1.0556  0.8615
  0.8941  0.8941  0.9549  0.9549  0.9691  0.9691

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45829.04121827
  -Hartree energ DENC   =    -77753.74954457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.75441267
  PAW double counting   =     82511.31437715   -82114.75494615
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5277.51649896
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.18221476 eV

  energy without entropy =     -847.19381060  energy(sigma->0) =     -847.18608004


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




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



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.1869595E-04  (-0.2021203E-06)
 number of electron     559.9999828 magnetization 
 augmentation part       41.6768860 magnetization 

 Broyden mixing:
  rms(total) = 0.28336E-03    rms(broyden)= 0.28326E-03
  rms(prec ) = 0.31627E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9060
  7.8351  4.6758  2.9306  2.4972  2.2063  1.2551  1.2551  0.9936  0.9936  1.0106
  1.0106  1.0309  1.0309  0.8671  0.8671  0.9711  0.9711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45829.04121827
  -Hartree energ DENC   =    -77753.79008248
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.75495221
  PAW double counting   =     82513.44077265   -82116.88077376
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5277.47708718
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.18223346 eV

  energy without entropy =     -847.19382930  energy(sigma->0) =     -847.18609874


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




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



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.7791983E-05  (-0.1719602E-06)
 number of electron     559.9999828 magnetization 
 augmentation part       41.6768860 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45829.04121827
  -Hartree energ DENC   =    -77753.84569222
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.75550130
  PAW double counting   =     82513.95729370   -82117.39703656
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5277.42229257
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.18224125 eV

  energy without entropy =     -847.19383709  energy(sigma->0) =     -847.18610653


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




 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 -90.3089       2 -90.2998       3 -90.2562       4 -89.9468       5 -90.0646
       6 -90.2172       7 -90.4335       8 -90.1812       9 -90.2402      10 -90.2736
      11 -89.9177      12 -90.4447      13 -90.2042      14 -90.3778      15 -90.4606
      16 -90.2805      17 -91.1966      18 -89.9629      19 -90.4024      20 -90.1886
      21 -90.4732      22 -90.2445      23 -90.1707      24 -90.6434      25 -89.9404
      26 -90.5906      27 -90.1820      28 -91.1978      29 -90.7883      30 -90.6933
      31 -90.5223      32 -75.4313      33 -76.3157      34 -76.1495      35 -76.0136
      36 -76.4467      37 -76.1244      38 -76.1410      39 -75.9576      40 -76.0564
      41 -76.2451      42 -76.0643      43 -75.7109      44 -76.1972      45 -76.3172
      46 -76.1964      47 -76.7482      48 -75.4609      49 -75.9693      50 -76.1003
      51 -76.1865      52 -76.4110      53 -76.2160      54 -76.1575      55 -76.2344
      56 -76.0433      57 -76.3611      58 -76.0433      59 -76.3799      60 -76.1190
      61 -76.0711      62 -76.5093      63 -75.4632      64 -76.5214      65 -76.1313
      66 -76.9393      67 -76.5019      68 -76.4347      69 -76.1146      70 -76.6009
      71 -76.0665      72 -76.3745      73 -76.0517      74 -76.5482      75 -76.2750
      76 -76.7958      77 -76.2921      78 -76.4014      79 -75.4901      80 -76.1144
      81 -76.0855      82 -76.5160      83 -76.4827      84 -76.2493      85 -76.1578
      86 -76.9469      87 -76.0414      88 -76.5388      89 -76.0333      90 -76.4955
      91 -76.1793      92 -76.2889      93 -76.1894      94 -76.4042      95 -76.5894
      96 -76.6001      97 -76.2936      98 -76.4010      99 -76.0776     100 -76.3916
     101 -74.7740     102 -38.9190     103 -40.6554     104 -38.9546     105 -40.6034
     106 -38.9365     107 -40.7072     108 -38.9654     109 -40.6845     110 -40.5082
     111 -40.3232     112 -40.5642     113 -40.2959     114 -40.1832     115 -40.5717
     116 -38.8442     117 -38.8540
 
 
 
 E-fermi :  -1.2827     XC(G=0):  -6.1511     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4485      2.00000
      2     -21.8803      2.00000
      3     -21.8705      2.00000
      4     -21.7320      2.00000
      5     -21.6380      2.00000
      6     -21.6161      2.00000
      7     -21.5658      2.00000
      8     -21.4805      2.00000
      9     -21.4506      2.00000
     10     -21.4097      2.00000
     11     -21.3845      2.00000
     12     -21.3605      2.00000
     13     -21.3000      2.00000
     14     -21.2385      2.00000
     15     -21.1316      2.00000
     16     -21.1029      2.00000
     17     -21.0990      2.00000
     18     -21.0839      2.00000
     19     -21.0338      2.00000
     20     -21.0198      2.00000
     21     -20.9574      2.00000
     22     -20.8810      2.00000
     23     -20.8750      2.00000
     24     -20.7836      2.00000
     25     -20.7720      2.00000
     26     -20.7203      2.00000
     27     -20.6439      2.00000
     28     -20.5744      2.00000
     29     -20.5491      2.00000
     30     -20.5105      2.00000
     31     -20.4244      2.00000
     32     -20.4175      2.00000
     33     -20.3919      2.00000
     34     -20.3648      2.00000
     35     -20.3312      2.00000
     36     -20.3268      2.00000
     37     -20.3059      2.00000
     38     -20.2624      2.00000
     39     -20.2147      2.00000
     40     -20.1578      2.00000
     41     -20.1466      2.00000
     42     -20.1328      2.00000
     43     -20.1286      2.00000
     44     -20.0819      2.00000
     45     -20.0712      2.00000
     46     -20.0401      2.00000
     47     -20.0056      2.00000
     48     -19.9799      2.00000
     49     -19.9635      2.00000
     50     -19.9529      2.00000
     51     -19.9262      2.00000
     52     -19.9074      2.00000
     53     -19.8874      2.00000
     54     -19.8606      2.00000
     55     -19.8537      2.00000
     56     -19.8124      2.00000
     57     -19.8055      2.00000
     58     -19.7782      2.00000
     59     -19.7643      2.00000
     60     -19.7375      2.00000
     61     -19.7312      2.00000
     62     -19.6983      2.00000
     63     -19.6907      2.00000
     64     -19.6773      2.00000
     65     -19.6549      2.00000
     66     -19.6474      2.00000
     67     -19.5712      2.00000
     68     -19.5619      2.00000
     69     -19.5397      2.00000
     70     -19.5072      2.00000
     71     -11.7220      2.00000
     72     -11.2907      2.00000
     73     -11.1706      2.00000
     74     -10.9808      2.00000
     75     -10.9406      2.00000
     76     -10.9138      2.00000
     77     -10.8805      2.00000
     78     -10.7811      2.00000
     79     -10.7681      2.00000
     80     -10.7430      2.00000
     81     -10.4999      2.00000
     82     -10.1052      2.00000
     83     -10.0029      2.00000
     84      -9.9816      2.00000
     85      -9.9675      2.00000
     86      -9.9518      2.00000
     87      -9.9389      2.00000
     88      -9.8772      2.00000
     89      -9.8639      2.00000
     90      -9.7241      2.00000
     91      -9.6522      2.00000
     92      -9.5267      2.00000
     93      -9.1514      2.00000
     94      -9.0763      2.00000
     95      -8.9648      2.00000
     96      -8.9330      2.00000
     97      -8.8641      2.00000
     98      -8.8262      2.00000
     99      -8.8096      2.00000
    100      -8.7475      2.00000
    101      -8.7261      2.00000
    102      -8.6375      2.00000
    103      -8.5943      2.00000
    104      -8.5174      2.00000
    105      -8.4662      2.00000
    106      -8.3898      2.00000
    107      -8.3038      2.00000
    108      -8.2473      2.00000
    109      -8.1593      2.00000
    110      -8.1283      2.00000
    111      -8.1156      2.00000
    112      -8.0396      2.00000
    113      -8.0224      2.00000
    114      -7.9910      2.00000
    115      -7.9816      2.00000
    116      -7.9692      2.00000
    117      -7.9443      2.00000
    118      -7.9189      2.00000
    119      -7.8900      2.00000
    120      -7.8830      2.00000
    121      -7.8693      2.00000
    122      -7.8407      2.00000
    123      -7.8136      2.00000
    124      -7.7826      2.00000
    125      -7.7316      2.00000
    126      -7.6956      2.00000
    127      -7.6809      2.00000
    128      -7.6403      2.00000
    129      -7.6048      2.00000
    130      -7.5482      2.00000
    131      -7.5375      2.00000
    132      -7.4814      2.00000
    133      -7.4732      2.00000
    134      -7.4469      2.00000
    135      -7.4200      2.00000
    136      -7.3688      2.00000
    137      -7.2751      2.00000
    138      -7.2440      2.00000
    139      -7.1953      2.00000
    140      -7.1544      2.00000
    141      -6.9474      2.00000
    142      -6.6731      2.00000
    143      -6.2411      2.00000
    144      -6.0180      2.00000
    145      -5.9572      2.00000
    146      -5.8140      2.00000
    147      -5.7473      2.00000
    148      -5.7441      2.00000
    149      -5.6908      2.00000
    150      -5.6646      2.00000
    151      -5.6293      2.00000
    152      -5.6167      2.00000
    153      -5.5642      2.00000
    154      -5.5204      2.00000
    155      -5.5080      2.00000
    156      -5.4742      2.00000
    157      -5.4525      2.00000
    158      -5.4432      2.00000
    159      -5.3925      2.00000
    160      -5.3885      2.00000
    161      -5.3802      2.00000
    162      -5.3645      2.00000
    163      -5.3509      2.00000
    164      -5.3122      2.00000
    165      -5.2458      2.00000
    166      -5.2397      2.00000
    167      -5.2077      2.00000
    168      -5.1769      2.00000
    169      -5.1025      2.00000
    170      -5.0631      2.00000
    171      -5.0477      2.00000
    172      -5.0370      2.00000
    173      -5.0205      2.00000
    174      -4.9979      2.00000
    175      -4.9806      2.00000
    176      -4.9398      2.00000
    177      -4.9169      2.00000
    178      -4.9013      2.00000
    179      -4.8674      2.00000
    180      -4.8550      2.00000
    181      -4.8335      2.00000
    182      -4.8239      2.00000
    183      -4.8010      2.00000
    184      -4.7946      2.00000
    185      -4.7391      2.00000
    186      -4.7307      2.00000
    187      -4.7032      2.00000
    188      -4.6975      2.00000
    189      -4.6861      2.00000
    190      -4.6652      2.00000
    191      -4.6345      2.00000
    192      -4.6036      2.00000
    193      -4.5838      2.00000
    194      -4.5802      2.00000
    195      -4.5319      2.00000
    196      -4.5094      2.00000
    197      -4.4954      2.00000
    198      -4.4612      2.00000
    199      -4.4453      2.00000
    200      -4.4282      2.00000
    201      -4.4000      2.00000
    202      -4.3906      2.00000
    203      -4.3534      2.00000
    204      -4.3359      2.00000
    205      -4.3195      2.00000
    206      -4.2926      2.00000
    207      -4.2806      2.00000
    208      -4.2537      2.00000
    209      -4.2452      2.00000
    210      -4.2154      2.00000
    211      -4.1875      2.00000
    212      -4.1633      2.00000
    213      -4.1342      2.00000
    214      -4.1110      2.00000
    215      -4.0820      2.00000
    216      -4.0498      2.00000
    217      -4.0215      2.00000
    218      -3.9740      2.00000
    219      -3.9659      2.00000
    220      -3.9394      2.00000
    221      -3.9140      2.00000
    222      -3.9029      2.00000
    223      -3.8640      2.00000
    224      -3.8577      2.00000
    225      -3.8469      2.00000
    226      -3.8261      2.00000
    227      -3.8050      2.00000
    228      -3.7798      2.00000
    229      -3.7439      2.00000
    230      -3.7327      2.00000
    231      -3.7101      2.00000
    232      -3.6964      2.00000
    233      -3.6692      2.00000
    234      -3.6563      2.00000
    235      -3.6082      2.00000
    236      -3.6014      2.00000
    237      -3.5754      2.00000
    238      -3.5602      2.00000
    239      -3.5393      2.00000
    240      -3.4967      2.00000
    241      -3.4761      2.00000
    242      -3.4643      2.00000
    243      -3.4311      2.00000
    244      -3.4205      2.00000
    245      -3.4022      2.00000
    246      -3.3802      2.00000
    247      -3.3673      2.00000
    248      -3.3439      2.00000
    249      -3.3102      2.00000
    250      -3.3070      2.00000
    251      -3.2779      2.00000
    252      -3.2503      2.00000
    253      -3.2372      2.00000
    254      -3.2159      2.00000
    255      -3.1965      2.00000
    256      -3.1693      2.00000
    257      -3.1465      2.00000
    258      -3.1342      2.00000
    259      -3.1012      2.00000
    260      -3.0773      2.00000
    261      -3.0744      2.00000
    262      -3.0530      2.00000
    263      -3.0316      2.00000
    264      -3.0098      2.00000
    265      -2.9980      2.00000
    266      -2.9856      2.00000
    267      -2.9676      2.00000
    268      -2.9483      2.00000
    269      -2.8700      2.00000
    270      -2.8420      2.00000
    271      -2.8080      2.00000
    272      -2.7541      2.00000
    273      -2.7201      2.00000
    274      -2.6910      2.00000
    275      -2.6567      2.00000
    276      -2.5548      2.00000
    277      -2.4968      2.00000
    278      -2.4630      2.00000
    279      -2.4189      2.00000
    280      -1.4511      1.99996
    281       2.5436     -0.00000
    282       3.1399     -0.00000
    283       3.6244     -0.00000
    284       4.0010     -0.00000
    285       4.3702      0.00000
    286       4.4703      0.00000
    287       4.5007      0.00000
    288       4.5653      0.00000
    289       4.6084      0.00000
    290       4.8012      0.00000
    291       4.8383      0.00000
    292       5.0884      0.00000
    293       5.1622      0.00000
    294       5.1950      0.00000
    295       5.2394      0.00000
    296       5.2907      0.00000
    297       5.3608      0.00000
    298       5.3767      0.00000
    299       5.4399      0.00000
    300       5.4820      0.00000
    301       5.5879      0.00000
    302       5.6312      0.00000
    303       5.7117      0.00000
    304       5.7140      0.00000
    305       5.8520      0.00000
    306       5.9083      0.00000
    307       5.9777      0.00000
    308       6.0264      0.00000
    309       6.0793      0.00000
    310       6.1117      0.00000
    311       6.1894      0.00000
    312       6.2242      0.00000
    313       6.2520      0.00000
    314       6.2592      0.00000
    315       6.3378      0.00000
    316       6.3515      0.00000
    317       6.3695      0.00000
    318       6.4132      0.00000
    319       6.4498      0.00000
    320       6.5173      0.00000
    321       6.5459      0.00000
    322       6.5604      0.00000
    323       6.5671      0.00000
    324       6.5896      0.00000
    325       6.6334      0.00000
    326       6.6502      0.00000
    327       6.6615      0.00000
    328       6.7526      0.00000
    329       6.7648      0.00000
    330       6.8041      0.00000
    331       6.8257      0.00000
    332       6.8377      0.00000
    333       6.8524      0.00000
    334       6.8767      0.00000
    335       6.8867      0.00000
    336       6.9243      0.00000
    337       6.9847      0.00000
    338       7.0031      0.00000
    339       7.0482      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4310      2.00000
      2     -21.9554      2.00000
      3     -21.8046      2.00000
      4     -21.6971      2.00000
      5     -21.6875      2.00000
      6     -21.5929      2.00000
      7     -21.5496      2.00000
      8     -21.5088      2.00000
      9     -21.4296      2.00000
     10     -21.3832      2.00000
     11     -21.3533      2.00000
     12     -21.3137      2.00000
     13     -21.2951      2.00000
     14     -21.2862      2.00000
     15     -21.2572      2.00000
     16     -21.2356      2.00000
     17     -21.1983      2.00000
     18     -21.1772      2.00000
     19     -20.9721      2.00000
     20     -20.9642      2.00000
     21     -20.8518      2.00000
     22     -20.8237      2.00000
     23     -20.7980      2.00000
     24     -20.7789      2.00000
     25     -20.7017      2.00000
     26     -20.6793      2.00000
     27     -20.6463      2.00000
     28     -20.6045      2.00000
     29     -20.5880      2.00000
     30     -20.5205      2.00000
     31     -20.4526      2.00000
     32     -20.4232      2.00000
     33     -20.4077      2.00000
     34     -20.3470      2.00000
     35     -20.3139      2.00000
     36     -20.2891      2.00000
     37     -20.2412      2.00000
     38     -20.2335      2.00000
     39     -20.2104      2.00000
     40     -20.1986      2.00000
     41     -20.1816      2.00000
     42     -20.1341      2.00000
     43     -20.0992      2.00000
     44     -20.0826      2.00000
     45     -20.0378      2.00000
     46     -20.0238      2.00000
     47     -20.0138      2.00000
     48     -19.9884      2.00000
     49     -19.9739      2.00000
     50     -19.9637      2.00000
     51     -19.9265      2.00000
     52     -19.9184      2.00000
     53     -19.8922      2.00000
     54     -19.8755      2.00000
     55     -19.8534      2.00000
     56     -19.8218      2.00000
     57     -19.8136      2.00000
     58     -19.7712      2.00000
     59     -19.7573      2.00000
     60     -19.7465      2.00000
     61     -19.7349      2.00000
     62     -19.7296      2.00000
     63     -19.7221      2.00000
     64     -19.6984      2.00000
     65     -19.6640      2.00000
     66     -19.6429      2.00000
     67     -19.5623      2.00000
     68     -19.5620      2.00000
     69     -19.5384      2.00000
     70     -19.5070      2.00000
     71     -11.5088      2.00000
     72     -11.3876      2.00000
     73     -11.2096      2.00000
     74     -11.0720      2.00000
     75     -10.9940      2.00000
     76     -10.9081      2.00000
     77     -10.7027      2.00000
     78     -10.6524      2.00000
     79     -10.6047      2.00000
     80     -10.5820      2.00000
     81     -10.5723      2.00000
     82     -10.5144      2.00000
     83     -10.4266      2.00000
     84     -10.3497      2.00000
     85     -10.0209      2.00000
     86      -9.9566      2.00000
     87      -9.8746      2.00000
     88      -9.7757      2.00000
     89      -9.6378      2.00000
     90      -9.3347      2.00000
     91      -9.2686      2.00000
     92      -9.2187      2.00000
     93      -9.1853      2.00000
     94      -9.1640      2.00000
     95      -9.1473      2.00000
     96      -9.1136      2.00000
     97      -9.0749      2.00000
     98      -8.9452      2.00000
     99      -8.7988      2.00000
    100      -8.7788      2.00000
    101      -8.7330      2.00000
    102      -8.6715      2.00000
    103      -8.5933      2.00000
    104      -8.5398      2.00000
    105      -8.4747      2.00000
    106      -8.3562      2.00000
    107      -8.2489      2.00000
    108      -8.2455      2.00000
    109      -8.1496      2.00000
    110      -8.1032      2.00000
    111      -8.0751      2.00000
    112      -8.0293      2.00000
    113      -8.0266      2.00000
    114      -8.0160      2.00000
    115      -7.9938      2.00000
    116      -7.9569      2.00000
    117      -7.9255      2.00000
    118      -7.9115      2.00000
    119      -7.8748      2.00000
    120      -7.8597      2.00000
    121      -7.8308      2.00000
    122      -7.8056      2.00000
    123      -7.7778      2.00000
    124      -7.7447      2.00000
    125      -7.7343      2.00000
    126      -7.7154      2.00000
    127      -7.6992      2.00000
    128      -7.6627      2.00000
    129      -7.6405      2.00000
    130      -7.5708      2.00000
    131      -7.5639      2.00000
    132      -7.5061      2.00000
    133      -7.4691      2.00000
    134      -7.4557      2.00000
    135      -7.4295      2.00000
    136      -7.4106      2.00000
    137      -7.3307      2.00000
    138      -7.2056      2.00000
    139      -7.1947      2.00000
    140      -7.1315      2.00000
    141      -6.9342      2.00000
    142      -6.7116      2.00000
    143      -6.1679      2.00000
    144      -6.0361      2.00000
    145      -5.9431      2.00000
    146      -5.8357      2.00000
    147      -5.7688      2.00000
    148      -5.7218      2.00000
    149      -5.6972      2.00000
    150      -5.6815      2.00000
    151      -5.6518      2.00000
    152      -5.6231      2.00000
    153      -5.5628      2.00000
    154      -5.5378      2.00000
    155      -5.5140      2.00000
    156      -5.4704      2.00000
    157      -5.4377      2.00000
    158      -5.3850      2.00000
    159      -5.3549      2.00000
    160      -5.3472      2.00000
    161      -5.3279      2.00000
    162      -5.3180      2.00000
    163      -5.2893      2.00000
    164      -5.2492      2.00000
    165      -5.2449      2.00000
    166      -5.2085      2.00000
    167      -5.1877      2.00000
    168      -5.1721      2.00000
    169      -5.1365      2.00000
    170      -5.1212      2.00000
    171      -5.1187      2.00000
    172      -5.0694      2.00000
    173      -5.0558      2.00000
    174      -5.0463      2.00000
    175      -5.0061      2.00000
    176      -4.9944      2.00000
    177      -4.9789      2.00000
    178      -4.9526      2.00000
    179      -4.9240      2.00000
    180      -4.8766      2.00000
    181      -4.8405      2.00000
    182      -4.8265      2.00000
    183      -4.8077      2.00000
    184      -4.7651      2.00000
    185      -4.7493      2.00000
    186      -4.7369      2.00000
    187      -4.6845      2.00000
    188      -4.6774      2.00000
    189      -4.6466      2.00000
    190      -4.6255      2.00000
    191      -4.6012      2.00000
    192      -4.5811      2.00000
    193      -4.5369      2.00000
    194      -4.5196      2.00000
    195      -4.5091      2.00000
    196      -4.4910      2.00000
    197      -4.4827      2.00000
    198      -4.4645      2.00000
    199      -4.4415      2.00000
    200      -4.4302      2.00000
    201      -4.3889      2.00000
    202      -4.3638      2.00000
    203      -4.3590      2.00000
    204      -4.3378      2.00000
    205      -4.3015      2.00000
    206      -4.2863      2.00000
    207      -4.2638      2.00000
    208      -4.2324      2.00000
    209      -4.2295      2.00000
    210      -4.2162      2.00000
    211      -4.1638      2.00000
    212      -4.1533      2.00000
    213      -4.1284      2.00000
    214      -4.1111      2.00000
    215      -4.0849      2.00000
    216      -4.0730      2.00000
    217      -4.0606      2.00000
    218      -4.0530      2.00000
    219      -3.9783      2.00000
    220      -3.9539      2.00000
    221      -3.9113      2.00000
    222      -3.8758      2.00000
    223      -3.8600      2.00000
    224      -3.8561      2.00000
    225      -3.8389      2.00000
    226      -3.8237      2.00000
    227      -3.8172      2.00000
    228      -3.8123      2.00000
    229      -3.7829      2.00000
    230      -3.7360      2.00000
    231      -3.7316      2.00000
    232      -3.7169      2.00000
    233      -3.6755      2.00000
    234      -3.6709      2.00000
    235      -3.6539      2.00000
    236      -3.6239      2.00000
    237      -3.6000      2.00000
    238      -3.5670      2.00000
    239      -3.5396      2.00000
    240      -3.5214      2.00000
    241      -3.4921      2.00000
    242      -3.4610      2.00000
    243      -3.4321      2.00000
    244      -3.3946      2.00000
    245      -3.3826      2.00000
    246      -3.3602      2.00000
    247      -3.3458      2.00000
    248      -3.3302      2.00000
    249      -3.3065      2.00000
    250      -3.2940      2.00000
    251      -3.2749      2.00000
    252      -3.2570      2.00000
    253      -3.2308      2.00000
    254      -3.2099      2.00000
    255      -3.1697      2.00000
    256      -3.1668      2.00000
    257      -3.1340      2.00000
    258      -3.1114      2.00000
    259      -3.0882      2.00000
    260      -3.0787      2.00000
    261      -3.0688      2.00000
    262      -3.0529      2.00000
    263      -3.0415      2.00000
    264      -3.0101      2.00000
    265      -2.9899      2.00000
    266      -2.9802      2.00000
    267      -2.9577      2.00000
    268      -2.9247      2.00000
    269      -2.8807      2.00000
    270      -2.8765      2.00000
    271      -2.8095      2.00000
    272      -2.7909      2.00000
    273      -2.7356      2.00000
    274      -2.6572      2.00000
    275      -2.6267      2.00000
    276      -2.5787      2.00000
    277      -2.5089      2.00000
    278      -2.4692      2.00000
    279      -2.4593      2.00000
    280      -1.4509      1.99956
    281       2.8346     -0.00000
    282       3.5586     -0.00000
    283       3.6644     -0.00000
    284       3.7206     -0.00000
    285       3.9724     -0.00000
    286       4.1764      0.00000
    287       4.3298      0.00000
    288       4.7494      0.00000
    289       4.7607      0.00000
    290       4.7753      0.00000
    291       4.8329      0.00000
    292       4.8585      0.00000
    293       4.9159      0.00000
    294       5.0879      0.00000
    295       5.1497      0.00000
    296       5.2991      0.00000
    297       5.3669      0.00000
    298       5.4459      0.00000
    299       5.5516      0.00000
    300       5.6265      0.00000
    301       5.6734      0.00000
    302       5.7294      0.00000
    303       5.7705      0.00000
    304       5.7847      0.00000
    305       5.8093      0.00000
    306       5.8892      0.00000
    307       5.9907      0.00000
    308       6.0679      0.00000
    309       6.0973      0.00000
    310       6.1322      0.00000
    311       6.1533      0.00000
    312       6.1802      0.00000
    313       6.2501      0.00000
    314       6.2899      0.00000
    315       6.3009      0.00000
    316       6.3667      0.00000
    317       6.4136      0.00000
    318       6.4375      0.00000
    319       6.5142      0.00000
    320       6.5304      0.00000
    321       6.5514      0.00000
    322       6.5956      0.00000
    323       6.6276      0.00000
    324       6.6505      0.00000
    325       6.6634      0.00000
    326       6.7132      0.00000
    327       6.7427      0.00000
    328       6.7578      0.00000
    329       6.7889      0.00000
    330       6.8098      0.00000
    331       6.8280      0.00000
    332       6.8566      0.00000
    333       6.8696      0.00000
    334       6.9034      0.00000
    335       6.9274      0.00000
    336       6.9412      0.00000
    337       6.9680      0.00000
    338       7.0065      0.00000
    339       7.0623      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.4369      2.00000
      2     -21.8841      2.00000
      3     -21.8340      2.00000
      4     -21.7501      2.00000
      5     -21.7080      2.00000
      6     -21.5706      2.00000
      7     -21.5463      2.00000
      8     -21.4914      2.00000
      9     -21.4534      2.00000
     10     -21.3649      2.00000
     11     -21.3598      2.00000
     12     -21.3364      2.00000
     13     -21.2898      2.00000
     14     -21.2865      2.00000
     15     -21.2550      2.00000
     16     -21.2252      2.00000
     17     -21.1990      2.00000
     18     -21.0936      2.00000
     19     -20.9911      2.00000
     20     -20.9763      2.00000
     21     -20.8944      2.00000
     22     -20.8717      2.00000
     23     -20.7915      2.00000
     24     -20.7572      2.00000
     25     -20.7204      2.00000
     26     -20.6937      2.00000
     27     -20.6328      2.00000
     28     -20.5848      2.00000
     29     -20.5712      2.00000
     30     -20.5365      2.00000
     31     -20.4664      2.00000
     32     -20.4284      2.00000
     33     -20.3996      2.00000
     34     -20.3651      2.00000
     35     -20.3160      2.00000
     36     -20.2825      2.00000
     37     -20.2392      2.00000
     38     -20.2307      2.00000
     39     -20.2172      2.00000
     40     -20.2074      2.00000
     41     -20.1742      2.00000
     42     -20.1279      2.00000
     43     -20.0922      2.00000
     44     -20.0472      2.00000
     45     -20.0422      2.00000
     46     -20.0281      2.00000
     47     -20.0034      2.00000
     48     -19.9750      2.00000
     49     -19.9471      2.00000
     50     -19.9388      2.00000
     51     -19.9138      2.00000
     52     -19.9008      2.00000
     53     -19.8864      2.00000
     54     -19.8697      2.00000
     55     -19.8479      2.00000
     56     -19.8457      2.00000
     57     -19.8265      2.00000
     58     -19.7877      2.00000
     59     -19.7769      2.00000
     60     -19.7696      2.00000
     61     -19.7673      2.00000
     62     -19.7467      2.00000
     63     -19.6836      2.00000
     64     -19.6602      2.00000
     65     -19.6450      2.00000
     66     -19.6225      2.00000
     67     -19.6131      2.00000
     68     -19.5839      2.00000
     69     -19.5618      2.00000
     70     -19.4960      2.00000
     71     -11.5412      2.00000
     72     -11.4395      2.00000
     73     -11.2140      2.00000
     74     -11.0529      2.00000
     75     -10.8849      2.00000
     76     -10.8670      2.00000
     77     -10.7458      2.00000
     78     -10.6675      2.00000
     79     -10.6013      2.00000
     80     -10.5274      2.00000
     81     -10.5167      2.00000
     82     -10.5024      2.00000
     83     -10.4735      2.00000
     84     -10.4541      2.00000
     85      -9.9924      2.00000
     86      -9.9419      2.00000
     87      -9.9123      2.00000
     88      -9.8536      2.00000
     89      -9.4193      2.00000
     90      -9.3410      2.00000
     91      -9.3232      2.00000
     92      -9.2641      2.00000
     93      -9.2161      2.00000
     94      -9.1897      2.00000
     95      -9.1267      2.00000
     96      -9.1059      2.00000
     97      -9.0877      2.00000
     98      -8.9068      2.00000
     99      -8.8556      2.00000
    100      -8.7071      2.00000
    101      -8.6162      2.00000
    102      -8.5574      2.00000
    103      -8.4702      2.00000
    104      -8.4587      2.00000
    105      -8.4227      2.00000
    106      -8.3923      2.00000
    107      -8.3682      2.00000
    108      -8.3592      2.00000
    109      -8.3083      2.00000
    110      -8.2198      2.00000
    111      -8.1717      2.00000
    112      -8.1317      2.00000
    113      -8.0718      2.00000
    114      -8.0200      2.00000
    115      -7.9787      2.00000
    116      -7.9533      2.00000
    117      -7.9248      2.00000
    118      -7.8766      2.00000
    119      -7.8526      2.00000
    120      -7.8347      2.00000
    121      -7.8221      2.00000
    122      -7.7948      2.00000
    123      -7.7684      2.00000
    124      -7.7488      2.00000
    125      -7.7272      2.00000
    126      -7.7198      2.00000
    127      -7.6799      2.00000
    128      -7.6460      2.00000
    129      -7.6111      2.00000
    130      -7.6042      2.00000
    131      -7.5848      2.00000
    132      -7.5154      2.00000
    133      -7.4941      2.00000
    134      -7.4561      2.00000
    135      -7.3853      2.00000
    136      -7.3692      2.00000
    137      -7.3515      2.00000
    138      -7.2341      2.00000
    139      -7.1942      2.00000
    140      -7.1542      2.00000
    141      -6.9589      2.00000
    142      -6.6669      2.00000
    143      -6.1924      2.00000
    144      -6.0376      2.00000
    145      -5.9480      2.00000
    146      -5.8848      2.00000
    147      -5.7592      2.00000
    148      -5.6789      2.00000
    149      -5.6477      2.00000
    150      -5.6013      2.00000
    151      -5.5921      2.00000
    152      -5.5690      2.00000
    153      -5.5490      2.00000
    154      -5.5379      2.00000
    155      -5.5028      2.00000
    156      -5.4723      2.00000
    157      -5.4527      2.00000
    158      -5.4188      2.00000
    159      -5.4021      2.00000
    160      -5.3826      2.00000
    161      -5.3502      2.00000
    162      -5.3208      2.00000
    163      -5.3011      2.00000
    164      -5.2487      2.00000
    165      -5.2091      2.00000
    166      -5.1802      2.00000
    167      -5.1727      2.00000
    168      -5.1505      2.00000
    169      -5.1335      2.00000
    170      -5.1066      2.00000
    171      -5.0794      2.00000
    172      -5.0637      2.00000
    173      -5.0392      2.00000
    174      -5.0160      2.00000
    175      -4.9963      2.00000
    176      -4.9630      2.00000
    177      -4.9432      2.00000
    178      -4.9245      2.00000
    179      -4.9019      2.00000
    180      -4.8597      2.00000
    181      -4.8456      2.00000
    182      -4.8117      2.00000
    183      -4.8046      2.00000
    184      -4.7765      2.00000
    185      -4.7625      2.00000
    186      -4.7478      2.00000
    187      -4.7259      2.00000
    188      -4.6887      2.00000
    189      -4.6804      2.00000
    190      -4.6687      2.00000
    191      -4.6418      2.00000
    192      -4.6310      2.00000
    193      -4.5941      2.00000
    194      -4.5739      2.00000
    195      -4.5478      2.00000
    196      -4.5177      2.00000
    197      -4.4892      2.00000
    198      -4.4628      2.00000
    199      -4.4484      2.00000
    200      -4.4125      2.00000
    201      -4.3788      2.00000
    202      -4.3536      2.00000
    203      -4.3391      2.00000
    204      -4.3206      2.00000
    205      -4.2856      2.00000
    206      -4.2617      2.00000
    207      -4.2382      2.00000
    208      -4.2103      2.00000
    209      -4.1990      2.00000
    210      -4.1609      2.00000
    211      -4.1516      2.00000
    212      -4.1298      2.00000
    213      -4.1243      2.00000
    214      -4.0955      2.00000
    215      -4.0684      2.00000
    216      -4.0586      2.00000
    217      -4.0394      2.00000
    218      -4.0140      2.00000
    219      -4.0040      2.00000
    220      -3.9861      2.00000
    221      -3.9781      2.00000
    222      -3.9331      2.00000
    223      -3.9298      2.00000
    224      -3.9214      2.00000
    225      -3.8858      2.00000
    226      -3.8536      2.00000
    227      -3.8323      2.00000
    228      -3.7954      2.00000
    229      -3.7424      2.00000
    230      -3.7239      2.00000
    231      -3.7018      2.00000
    232      -3.6897      2.00000
    233      -3.6865      2.00000
    234      -3.6618      2.00000
    235      -3.6251      2.00000
    236      -3.5956      2.00000
    237      -3.5919      2.00000
    238      -3.5797      2.00000
    239      -3.5106      2.00000
    240      -3.4766      2.00000
    241      -3.4626      2.00000
    242      -3.4392      2.00000
    243      -3.4271      2.00000
    244      -3.4108      2.00000
    245      -3.4066      2.00000
    246      -3.3645      2.00000
    247      -3.3328      2.00000
    248      -3.3187      2.00000
    249      -3.3060      2.00000
    250      -3.3015      2.00000
    251      -3.2634      2.00000
    252      -3.2533      2.00000
    253      -3.2349      2.00000
    254      -3.2114      2.00000
    255      -3.1882      2.00000
    256      -3.1710      2.00000
    257      -3.1660      2.00000
    258      -3.1327      2.00000
    259      -3.1267      2.00000
    260      -3.0976      2.00000
    261      -3.0967      2.00000
    262      -3.0714      2.00000
    263      -3.0407      2.00000
    264      -2.9965      2.00000
    265      -2.9793      2.00000
    266      -2.9571      2.00000
    267      -2.9502      2.00000
    268      -2.9167      2.00000
    269      -2.8973      2.00000
    270      -2.8763      2.00000
    271      -2.8654      2.00000
    272      -2.7756      2.00000
    273      -2.7141      2.00000
    274      -2.6752      2.00000
    275      -2.6176      2.00000
    276      -2.6066      2.00000
    277      -2.4946      2.00000
    278      -2.4748      2.00000
    279      -2.4405      2.00000
    280      -1.4514      2.00056
    281       3.0260     -0.00000
    282       3.2794     -0.00000
    283       3.6292     -0.00000
    284       3.6768     -0.00000
    285       4.0767      0.00000
    286       4.1038      0.00000
    287       4.4161      0.00000
    288       4.6284      0.00000
    289       4.7589      0.00000
    290       4.7803      0.00000
    291       4.8069      0.00000
    292       4.8350      0.00000
    293       5.0651      0.00000
    294       5.1413      0.00000
    295       5.2542      0.00000
    296       5.3079      0.00000
    297       5.3771      0.00000
    298       5.4803      0.00000
    299       5.5137      0.00000
    300       5.5862      0.00000
    301       5.6526      0.00000
    302       5.6625      0.00000
    303       5.7359      0.00000
    304       5.7918      0.00000
    305       5.8832      0.00000
    306       5.9038      0.00000
    307       5.9335      0.00000
    308       5.9983      0.00000
    309       6.0290      0.00000
    310       6.1094      0.00000
    311       6.1785      0.00000
    312       6.2438      0.00000
    313       6.2876      0.00000
    314       6.3056      0.00000
    315       6.3750      0.00000
    316       6.3915      0.00000
    317       6.4202      0.00000
    318       6.4630      0.00000
    319       6.4674      0.00000
    320       6.4883      0.00000
    321       6.5278      0.00000
    322       6.5339      0.00000
    323       6.6080      0.00000
    324       6.6354      0.00000
    325       6.6525      0.00000
    326       6.6795      0.00000
    327       6.7213      0.00000
    328       6.7493      0.00000
    329       6.7774      0.00000
    330       6.7903      0.00000
    331       6.8050      0.00000
    332       6.8333      0.00000
    333       6.8542      0.00000
    334       6.9349      0.00000
    335       6.9367      0.00000
    336       6.9703      0.00000
    337       6.9900      0.00000
    338       7.0356      0.00000
    339       7.0580      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.4206      2.00000
      2     -21.9256      2.00000
      3     -21.7890      2.00000
      4     -21.7281      2.00000
      5     -21.6691      2.00000
      6     -21.6345      2.00000
      7     -21.5575      2.00000
      8     -21.4999      2.00000
      9     -21.4722      2.00000
     10     -21.4380      2.00000
     11     -21.3835      2.00000
     12     -21.3612      2.00000
     13     -21.2976      2.00000
     14     -21.2784      2.00000
     15     -21.2138      2.00000
     16     -21.1745      2.00000
     17     -21.1419      2.00000
     18     -21.0878      2.00000
     19     -21.0618      2.00000
     20     -20.9546      2.00000
     21     -20.9413      2.00000
     22     -20.9055      2.00000
     23     -20.8068      2.00000
     24     -20.7618      2.00000
     25     -20.7107      2.00000
     26     -20.6652      2.00000
     27     -20.6326      2.00000
     28     -20.5519      2.00000
     29     -20.5095      2.00000
     30     -20.4733      2.00000
     31     -20.4403      2.00000
     32     -20.4070      2.00000
     33     -20.3997      2.00000
     34     -20.3811      2.00000
     35     -20.3443      2.00000
     36     -20.3098      2.00000
     37     -20.2443      2.00000
     38     -20.2057      2.00000
     39     -20.1783      2.00000
     40     -20.1361      2.00000
     41     -20.1101      2.00000
     42     -20.1047      2.00000
     43     -20.0916      2.00000
     44     -20.0727      2.00000
     45     -20.0575      2.00000
     46     -20.0560      2.00000
     47     -20.0301      2.00000
     48     -19.9987      2.00000
     49     -19.9779      2.00000
     50     -19.9449      2.00000
     51     -19.9349      2.00000
     52     -19.9157      2.00000
     53     -19.8932      2.00000
     54     -19.8731      2.00000
     55     -19.8528      2.00000
     56     -19.8391      2.00000
     57     -19.8294      2.00000
     58     -19.7955      2.00000
     59     -19.7771      2.00000
     60     -19.7637      2.00000
     61     -19.7515      2.00000
     62     -19.7406      2.00000
     63     -19.7361      2.00000
     64     -19.7192      2.00000
     65     -19.6321      2.00000
     66     -19.6132      2.00000
     67     -19.6069      2.00000
     68     -19.5818      2.00000
     69     -19.5619      2.00000
     70     -19.4951      2.00000
     71     -11.3901      2.00000
     72     -11.2191      2.00000
     73     -11.1582      2.00000
     74     -11.0988      2.00000
     75     -11.0669      2.00000
     76     -10.8924      2.00000
     77     -10.8407      2.00000
     78     -10.8190      2.00000
     79     -10.7623      2.00000
     80     -10.6997      2.00000
     81     -10.4985      2.00000
     82     -10.4297      2.00000
     83     -10.3270      2.00000
     84     -10.2916      2.00000
     85     -10.0210      2.00000
     86      -9.9762      2.00000
     87      -9.8478      2.00000
     88      -9.7237      2.00000
     89      -9.5385      2.00000
     90      -9.4589      2.00000
     91      -9.4320      2.00000
     92      -9.2706      2.00000
     93      -9.2356      2.00000
     94      -9.1264      2.00000
     95      -9.0785      2.00000
     96      -8.9798      2.00000
     97      -8.9212      2.00000
     98      -8.8374      2.00000
     99      -8.7912      2.00000
    100      -8.7603      2.00000
    101      -8.7111      2.00000
    102      -8.6879      2.00000
    103      -8.5952      2.00000
    104      -8.4668      2.00000
    105      -8.4430      2.00000
    106      -8.4205      2.00000
    107      -8.3492      2.00000
    108      -8.3236      2.00000
    109      -8.3156      2.00000
    110      -8.2227      2.00000
    111      -8.1486      2.00000
    112      -8.0684      2.00000
    113      -7.9847      2.00000
    114      -7.9831      2.00000
    115      -7.9639      2.00000
    116      -7.9416      2.00000
    117      -7.9205      2.00000
    118      -7.9066      2.00000
    119      -7.8819      2.00000
    120      -7.8490      2.00000
    121      -7.8195      2.00000
    122      -7.8086      2.00000
    123      -7.7760      2.00000
    124      -7.7672      2.00000
    125      -7.7262      2.00000
    126      -7.6939      2.00000
    127      -7.6817      2.00000
    128      -7.6493      2.00000
    129      -7.6409      2.00000
    130      -7.6102      2.00000
    131      -7.5894      2.00000
    132      -7.5101      2.00000
    133      -7.5028      2.00000
    134      -7.4501      2.00000
    135      -7.4339      2.00000
    136      -7.3905      2.00000
    137      -7.3777      2.00000
    138      -7.1957      2.00000
    139      -7.1734      2.00000
    140      -7.1537      2.00000
    141      -6.9527      2.00000
    142      -6.7109      2.00000
    143      -6.1160      2.00000
    144      -6.0311      2.00000
    145      -5.9281      2.00000
    146      -5.8540      2.00000
    147      -5.7549      2.00000
    148      -5.7393      2.00000
    149      -5.6717      2.00000
    150      -5.6180      2.00000
    151      -5.6015      2.00000
    152      -5.5644      2.00000
    153      -5.5463      2.00000
    154      -5.5084      2.00000
    155      -5.5013      2.00000
    156      -5.4967      2.00000
    157      -5.4408      2.00000
    158      -5.4057      2.00000
    159      -5.3751      2.00000
    160      -5.3374      2.00000
    161      -5.3091      2.00000
    162      -5.3069      2.00000
    163      -5.2762      2.00000
    164      -5.2553      2.00000
    165      -5.2376      2.00000
    166      -5.2267      2.00000
    167      -5.2003      2.00000
    168      -5.1676      2.00000
    169      -5.1554      2.00000
    170      -5.1296      2.00000
    171      -5.1109      2.00000
    172      -5.0846      2.00000
    173      -5.0472      2.00000
    174      -5.0131      2.00000
    175      -4.9982      2.00000
    176      -4.9341      2.00000
    177      -4.9212      2.00000
    178      -4.9047      2.00000
    179      -4.8835      2.00000
    180      -4.8546      2.00000
    181      -4.8396      2.00000
    182      -4.8160      2.00000
    183      -4.8129      2.00000
    184      -4.8069      2.00000
    185      -4.7666      2.00000
    186      -4.7567      2.00000
    187      -4.7404      2.00000
    188      -4.7173      2.00000
    189      -4.6755      2.00000
    190      -4.6578      2.00000
    191      -4.6548      2.00000
    192      -4.6174      2.00000
    193      -4.5718      2.00000
    194      -4.5535      2.00000
    195      -4.5320      2.00000
    196      -4.4756      2.00000
    197      -4.4515      2.00000
    198      -4.4345      2.00000
    199      -4.4185      2.00000
    200      -4.4005      2.00000
    201      -4.3677      2.00000
    202      -4.3373      2.00000
    203      -4.3330      2.00000
    204      -4.2968      2.00000
    205      -4.2682      2.00000
    206      -4.2590      2.00000
    207      -4.2301      2.00000
    208      -4.2108      2.00000
    209      -4.1916      2.00000
    210      -4.1907      2.00000
    211      -4.1835      2.00000
    212      -4.1530      2.00000
    213      -4.1450      2.00000
    214      -4.1404      2.00000
    215      -4.1103      2.00000
    216      -4.0519      2.00000
    217      -4.0321      2.00000
    218      -4.0026      2.00000
    219      -3.9762      2.00000
    220      -3.9603      2.00000
    221      -3.9496      2.00000
    222      -3.9352      2.00000
    223      -3.8983      2.00000
    224      -3.8956      2.00000
    225      -3.8708      2.00000
    226      -3.8599      2.00000
    227      -3.8187      2.00000
    228      -3.8113      2.00000
    229      -3.7805      2.00000
    230      -3.7775      2.00000
    231      -3.7259      2.00000
    232      -3.7161      2.00000
    233      -3.7046      2.00000
    234      -3.6801      2.00000
    235      -3.6667      2.00000
    236      -3.6280      2.00000
    237      -3.6018      2.00000
    238      -3.5656      2.00000
    239      -3.5547      2.00000
    240      -3.5317      2.00000
    241      -3.5032      2.00000
    242      -3.4713      2.00000
    243      -3.4161      2.00000
    244      -3.4040      2.00000
    245      -3.3862      2.00000
    246      -3.3588      2.00000
    247      -3.3358      2.00000
    248      -3.3235      2.00000
    249      -3.2958      2.00000
    250      -3.2429      2.00000
    251      -3.2373      2.00000
    252      -3.2312      2.00000
    253      -3.2101      2.00000
    254      -3.1864      2.00000
    255      -3.1821      2.00000
    256      -3.1579      2.00000
    257      -3.1397      2.00000
    258      -3.1259      2.00000
    259      -3.1113      2.00000
    260      -3.0996      2.00000
    261      -3.0672      2.00000
    262      -3.0573      2.00000
    263      -3.0368      2.00000
    264      -2.9972      2.00000
    265      -2.9899      2.00000
    266      -2.9622      2.00000
    267      -2.9363      2.00000
    268      -2.9276      2.00000
    269      -2.8956      2.00000
    270      -2.8803      2.00000
    271      -2.8746      2.00000
    272      -2.8073      2.00000
    273      -2.7296      2.00000
    274      -2.7210      2.00000
    275      -2.5684      2.00000
    276      -2.5512      2.00000
    277      -2.5305      2.00000
    278      -2.5004      2.00000
    279      -2.4925      2.00000
    280      -1.4511      1.99993
    281       3.2452     -0.00000
    282       3.5356     -0.00000
    283       3.9995     -0.00000
    284       4.0518      0.00000
    285       4.0928      0.00000
    286       4.1101      0.00000
    287       4.1195      0.00000
    288       4.1934      0.00000
    289       4.4238      0.00000
    290       4.4781      0.00000
    291       4.6511      0.00000
    292       4.6797      0.00000
    293       4.8256      0.00000
    294       4.9878      0.00000
    295       5.1061      0.00000
    296       5.2136      0.00000
    297       5.3056      0.00000
    298       5.3833      0.00000
    299       5.4794      0.00000
    300       5.6172      0.00000
    301       5.6468      0.00000
    302       5.6656      0.00000
    303       5.7287      0.00000
    304       5.8393      0.00000
    305       5.9760      0.00000
    306       6.0003      0.00000
    307       6.1153      0.00000
    308       6.1222      0.00000
    309       6.2026      0.00000
    310       6.2626      0.00000
    311       6.2707      0.00000
    312       6.3176      0.00000
    313       6.3247      0.00000
    314       6.3679      0.00000
    315       6.3981      0.00000
    316       6.4616      0.00000
    317       6.4774      0.00000
    318       6.5111      0.00000
    319       6.5416      0.00000
    320       6.5588      0.00000
    321       6.5855      0.00000
    322       6.6329      0.00000
    323       6.6805      0.00000
    324       6.7140      0.00000
    325       6.7157      0.00000
    326       6.7519      0.00000
    327       6.7630      0.00000
    328       6.7824      0.00000
    329       6.8076      0.00000
    330       6.8602      0.00000
    331       6.8847      0.00000
    332       6.8968      0.00000
    333       6.9157      0.00000
    334       6.9368      0.00000
    335       6.9484      0.00000
    336       6.9785      0.00000
    337       6.9856      0.00000
    338       6.9969      0.00000
    339       7.0669      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 19.210  26.807  -0.002  -0.000  -0.001  -0.004  -0.001  -0.002
 26.807  37.412  -0.003  -0.001  -0.002  -0.005  -0.001  -0.003
 -0.002  -0.003   4.283  -0.000   0.000   7.988  -0.000   0.000
 -0.000  -0.001  -0.000   4.283  -0.000  -0.000   7.988  -0.000
 -0.001  -0.002   0.000  -0.000   4.283   0.000  -0.000   7.988
 -0.004  -0.005   7.988  -0.000   0.000  14.908  -0.001   0.000
 -0.001  -0.001  -0.000   7.988  -0.000  -0.001  14.907  -0.001
 -0.002  -0.003   0.000  -0.000   7.988   0.000  -0.001  14.908
 total augmentation occupancy for first ion, spin component:           1
 13.356  -7.077   0.200   0.017   0.074  -0.082  -0.008  -0.032
 -7.077   3.881  -0.118  -0.011  -0.041   0.047   0.005   0.019
  0.200  -0.118   5.978   0.057  -0.119  -1.968  -0.014   0.046
  0.017  -0.011   0.057   6.440   0.023  -0.014  -2.147  -0.010
  0.074  -0.041  -0.119   0.023   5.974   0.046  -0.010  -1.964
 -0.082   0.047  -1.968  -0.014   0.046   0.667   0.005  -0.017
 -0.008   0.005  -0.014  -2.147  -0.010   0.005   0.736   0.003
 -0.032   0.019   0.046  -0.010  -1.964  -0.017   0.003   0.666


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   483.59719   483.59719   483.59719
  Ewald   57489.66732 57432.38265-69093.19733   -97.26763   434.01292  -162.70755
  Hartree 67425.22464 67136.22076-56807.47987    -3.98462   460.05640  -106.70465
  E(xc)   -2610.95492 -2609.44173 -2611.00285     0.55126    -0.14650    -0.36200
  Local  ************************117998.79748   102.71706  -912.23278   239.52522
  n-local  -800.03787  -795.61428  -781.27331   -10.92177    -4.24274     0.08667
  augment   335.34467   332.24427   329.58728     1.14566     1.53350     1.89308
  Kinetic 10531.13397 10480.12974 10438.49671    15.22042    23.00476    27.04449
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -17.2492923    -24.5880446    -42.4746948      7.4603899      1.9855595     -1.2247400
  in kB      -12.4236585    -17.7093335    -30.5920437      5.3732834      1.4300826     -0.8821087
  external PRESSURE =     -20.2416786 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2224.50
      direct lattice vectors                 reciprocal lattice vectors
     9.744320000  0.000000000  0.000000000     0.102623888  0.000000000  0.000000000
     0.000000000  9.744320000  0.000000000     0.000000000  0.102623888  0.000000000
     0.000000000  0.000000000 23.427680000     0.000000000  0.000000000  0.042684551

  length of vectors
     9.744320000  9.744320000 23.427680000     0.102623888  0.102623888  0.042684551


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.487E+01 0.111E+02 0.733E+02   -.441E+01 -.103E+02 -.732E+02   -.447E+00 -.741E+00 -.415E-01   -.162E-04 -.114E-03 -.239E-03
   0.231E+01 0.782E+01 0.231E+03   -.247E+01 -.762E+01 -.231E+03   0.773E-01 -.258E+00 -.308E+00   -.202E-04 -.619E-04 0.168E-03
   0.445E+02 0.565E+02 -.458E+03   -.445E+02 -.575E+02 0.458E+03   -.115E-01 0.995E+00 0.145E+00   0.658E-05 -.295E-03 0.420E-03
   0.247E+01 -.905E+01 0.508E+03   -.280E+01 0.117E+02 -.509E+03   0.320E+00 -.270E+01 0.146E+01   0.865E-04 -.347E-05 0.135E-03
   0.186E+02 0.190E+00 -.775E+02   -.157E+02 0.121E+01 0.781E+02   -.291E+01 -.873E+00 -.115E+01   -.102E-03 -.766E-04 -.454E-03
   0.814E+01 0.283E+00 0.375E+03   -.796E+01 -.101E+00 -.375E+03   -.188E+00 -.170E+00 0.291E+00   -.690E-04 -.350E-04 0.354E-03
   -.704E+01 0.477E+01 -.214E+03   0.403E+00 -.203E+01 0.215E+03   0.666E+01 -.270E+01 -.778E+00   0.808E-04 -.170E-03 -.129E-03
   -.374E+00 -.213E+00 0.740E+02   0.242E+00 -.252E-01 -.738E+02   0.193E-01 -.466E-02 0.135E-01   0.354E-05 0.633E-04 -.206E-03
   -.333E+00 0.558E+01 0.227E+03   0.201E+00 -.523E+01 -.227E+03   0.102E+00 -.347E+00 -.264E+00   0.224E-05 -.679E-05 0.208E-03
   0.243E+02 -.676E+02 -.455E+03   -.266E+02 0.664E+02 0.454E+03   0.227E+01 0.131E+01 0.145E+01   0.436E-04 0.392E-03 0.845E-03
   0.329E+01 -.146E+02 0.509E+03   -.352E+01 0.172E+02 -.510E+03   0.230E+00 -.262E+01 0.162E+01   0.861E-04 0.240E-03 0.331E-05
   0.964E+01 0.340E+01 -.104E+03   -.917E+01 -.381E+01 0.103E+03   -.102E+00 0.227E+00 0.908E+00   -.173E-03 0.548E-04 -.197E-03
   0.661E+01 -.218E+01 0.373E+03   -.655E+01 0.217E+01 -.374E+03   -.765E-01 -.198E-01 0.375E+00   -.681E-04 0.131E-03 0.322E-03
   0.154E+01 0.229E+02 -.271E+03   -.126E+01 -.215E+02 0.273E+03   -.228E+00 -.156E+01 -.135E+01   -.107E-04 0.873E-04 0.503E-04
   -.409E+01 -.162E+01 0.812E+02   0.416E+01 0.117E+01 -.817E+02   -.333E-01 0.411E+00 0.262E+00   0.646E-04 -.100E-03 -.170E-03
   -.650E+01 0.634E+01 0.227E+03   0.650E+01 -.606E+01 -.227E+03   0.694E-01 -.316E+00 0.249E+00   -.123E-04 -.281E-04 0.182E-03
   -.460E+02 0.864E+02 -.495E+03   0.432E+02 -.825E+02 0.493E+03   0.289E+01 -.389E+01 0.245E+01   -.276E-04 -.203E-03 0.347E-03
   -.601E+01 -.429E+01 0.511E+03   0.561E+01 0.709E+01 -.513E+03   0.438E+00 -.281E+01 0.157E+01   0.262E-04 -.763E-04 0.241E-03
   0.813E+00 -.171E+02 -.650E+02   -.153E+01 0.183E+02 0.645E+02   0.470E+00 -.366E+00 0.293E+00   0.736E-04 -.139E-03 -.424E-03
   -.125E+01 0.712E+00 0.380E+03   0.129E+01 -.680E+00 -.380E+03   -.294E-01 0.362E-01 -.334E+00   -.363E-04 -.403E-04 0.390E-03
   -.117E+02 -.243E+02 -.230E+03   0.144E+02 0.238E+02 0.228E+03   -.268E+01 0.472E+00 0.157E+01   -.198E-04 -.743E-04 -.137E-03
   -.259E+01 -.855E+01 0.742E+02   0.241E+01 0.755E+01 -.739E+02   0.120E+00 0.920E+00 -.196E+00   0.800E-04 0.135E-03 -.249E-03
   -.860E-02 0.450E+01 0.232E+03   0.384E+00 -.428E+01 -.232E+03   -.304E+00 -.205E+00 0.239E+00   -.528E-04 0.315E-04 0.195E-03
   -.397E+02 -.688E+02 -.480E+03   0.351E+02 0.705E+02 0.483E+03   0.463E+01 -.172E+01 -.345E+01   0.468E-04 0.233E-03 0.739E-03
   -.677E+01 -.682E+01 0.511E+03   0.624E+01 0.961E+01 -.513E+03   0.580E+00 -.280E+01 0.160E+01   0.101E-04 0.181E-03 0.145E-03
   -.339E+01 0.462E+01 -.103E+03   0.238E+01 -.612E+01 0.102E+03   0.139E+01 0.848E+00 0.239E+01   0.900E-04 0.500E-04 -.300E-03
   -.264E+01 -.643E+01 0.385E+03   0.243E+01 0.607E+01 -.385E+03   0.221E+00 0.365E+00 -.609E-01   -.530E-04 0.132E-03 0.406E-03
   -.242E+02 0.129E+02 -.281E+03   0.217E+02 -.140E+02 0.280E+03   0.246E+01 0.112E+01 0.805E+00   0.205E-04 0.643E-04 -.923E-04
   -.239E+02 0.223E+02 -.558E+03   0.270E+02 -.217E+02 0.556E+03   -.317E+01 -.669E+00 0.227E+01   -.195E-04 0.110E-03 0.758E-03
   -.678E+01 0.644E+02 -.575E+03   0.448E+01 -.633E+02 0.572E+03   0.229E+01 -.105E+01 0.288E+01   0.642E-05 -.211E-03 0.637E-03
   0.123E+02 -.139E+02 -.565E+03   -.107E+02 0.159E+02 0.564E+03   -.971E+00 -.214E+01 0.105E+01   -.187E-03 0.316E-03 0.104E-02
   0.769E+02 -.486E+02 0.902E+03   -.968E+02 0.417E+02 -.927E+03   0.198E+02 0.691E+01 0.256E+02   0.106E-03 -.322E-03 -.261E-03
   0.522E+02 -.246E+02 -.116E+03   -.626E+02 0.367E+02 0.129E+03   0.102E+02 -.122E+02 -.128E+02   -.230E-03 -.236E-03 -.440E-03
   0.108E+03 0.536E+01 0.457E+03   -.132E+03 -.707E+01 -.457E+03   0.240E+02 0.172E+01 -.249E+00   0.141E-04 -.106E-03 0.481E-03
   0.940E+02 0.978E+02 -.346E+03   -.105E+03 -.108E+03 0.327E+03   0.105E+02 0.975E+01 0.188E+02   -.853E-04 -.584E-03 0.293E-03
   -.377E+02 0.793E+02 0.862E+03   0.311E+02 -.108E+03 -.848E+03   0.655E+01 0.291E+02 -.144E+02   0.937E-04 -.110E-03 -.360E-03
   -.615E+02 -.289E+02 0.697E+02   0.799E+02 0.385E+02 -.787E+02   -.184E+02 -.979E+01 0.895E+01   -.133E-03 -.234E-03 -.592E-03
   -.857E+02 0.649E+01 0.447E+03   0.107E+03 -.906E+01 -.447E+03   -.211E+02 0.250E+01 -.657E-01   -.586E-05 -.110E-03 0.521E-03
   0.292E+02 -.267E+02 -.618E+03   -.214E+02 0.136E+02 0.633E+03   -.780E+01 0.130E+02 -.151E+02   -.802E-05 0.322E-03 0.775E-03
   0.166E+02 0.975E+02 0.708E+03   -.203E+02 -.120E+03 -.712E+03   0.369E+01 0.230E+02 0.437E+01   -.609E-04 -.517E-05 0.556E-03
   0.633E+02 -.109E+02 -.915E+02   -.772E+02 0.824E+01 0.760E+02   0.134E+02 0.201E+01 0.166E+02   0.225E-03 -.923E-04 -.782E-03
   0.168E+02 -.936E+02 0.640E+03   -.185E+02 0.115E+03 -.636E+03   0.176E+01 -.212E+02 -.443E+01   -.957E-04 -.926E-04 0.463E-03
   0.476E+02 -.929E+02 -.325E+03   -.524E+02 0.111E+03 0.341E+03   0.474E+01 -.181E+02 -.159E+02   -.166E-03 -.107E-03 -.418E-03
   -.213E+02 0.979E+02 0.159E+03   0.281E+02 -.120E+03 -.150E+03   -.679E+01 0.217E+02 -.898E+01   0.205E-04 -.998E-04 -.162E-03
   0.794E+02 0.869E+02 -.867E+03   -.823E+02 -.712E+02 0.898E+03   0.287E+01 -.157E+02 -.313E+02   0.272E-03 -.608E-03 0.854E-03
   -.255E+02 -.454E+02 0.302E+03   0.320E+02 0.585E+02 -.313E+03   -.654E+01 -.131E+02 0.106E+02   -.869E-04 -.224E-03 0.412E-04
   -.550E+02 0.108E+03 -.953E+03   0.589E+02 -.116E+03 0.976E+03   -.398E+01 0.734E+01 -.225E+02   0.764E-04 0.761E-05 0.774E-03
   0.902E+02 -.464E+02 0.891E+03   -.116E+03 0.420E+02 -.912E+03   0.262E+02 0.444E+01 0.204E+02   0.238E-03 -.316E-03 0.976E-04
   0.731E+02 -.459E+02 -.695E+02   -.884E+02 0.551E+02 0.789E+02   0.150E+02 -.897E+01 -.985E+01   -.128E-03 0.238E-03 -.564E-03
   0.103E+03 -.251E+00 0.455E+03   -.127E+03 -.121E+01 -.454E+03   0.241E+02 0.151E+01 -.439E+00   0.714E-04 0.128E-03 0.523E-03
   -.632E+02 -.153E+02 -.446E+03   0.794E+02 0.364E+01 0.434E+03   -.161E+02 0.117E+02 0.119E+02   -.161E-04 0.595E-03 0.489E-03
   -.455E+02 0.853E+02 0.859E+03   0.397E+02 -.114E+03 -.843E+03   0.583E+01 0.288E+02 -.158E+02   0.179E-03 0.403E-03 -.601E-03
   -.520E+02 -.408E+02 0.576E+02   0.665E+02 0.513E+02 -.686E+02   -.146E+02 -.104E+02 0.110E+02   -.187E-03 0.222E-03 -.253E-03
   -.892E+02 0.391E+01 0.446E+03   0.111E+03 -.564E+01 -.446E+03   -.219E+02 0.170E+01 -.189E+00   -.226E-04 0.566E-04 0.566E-03
   -.674E+02 0.785E+02 -.699E+03   0.881E+02 -.860E+02 0.715E+03   -.208E+02 0.748E+01 -.166E+02   -.109E-03 -.184E-03 0.696E-03
   0.983E+01 0.949E+02 0.693E+03   -.121E+02 -.118E+03 -.695E+03   0.224E+01 0.232E+02 0.248E+01   -.787E-04 0.292E-03 0.486E-03
   0.479E+02 0.330E+02 -.146E+03   -.597E+02 -.370E+02 0.128E+03   0.119E+02 0.392E+01 0.173E+02   0.136E-03 0.136E-03 -.280E-03
   0.183E+02 -.986E+02 0.646E+03   -.200E+02 0.120E+03 -.643E+03   0.164E+01 -.211E+02 -.376E+01   -.129E-03 0.149E-03 0.361E-03
   0.578E+02 0.145E+02 -.405E+03   -.696E+02 -.127E+02 0.422E+03   0.118E+02 -.179E+01 -.167E+02   -.114E-03 0.137E-03 -.101E-03
   -.356E+02 0.763E+02 0.130E+03   0.450E+02 -.954E+02 -.117E+03   -.934E+01 0.192E+02 -.132E+02   0.511E-04 0.114E-03 -.216E-03
   -.412E+02 -.395E+02 0.344E+03   0.520E+02 0.500E+02 -.360E+03   -.109E+02 -.104E+02 0.159E+02   -.778E-04 0.480E-04 0.191E-03
   -.862E+02 -.524E+02 -.957E+03   0.943E+02 0.590E+02 0.982E+03   -.808E+01 -.664E+01 -.251E+02   0.116E-03 0.415E-03 0.143E-02
   0.681E+02 -.483E+02 0.908E+03   -.895E+02 0.416E+02 -.933E+03   0.214E+02 0.665E+01 0.249E+02   0.390E-06 -.290E-03 -.105E-03
   0.529E+02 -.166E+02 -.117E+03   -.660E+02 0.304E+02 0.131E+03   0.132E+02 -.138E+02 -.143E+02   0.236E-03 -.256E-03 -.537E-03
   0.600E+02 0.410E+02 0.544E+03   -.762E+02 -.518E+02 -.556E+03   0.162E+02 0.108E+02 0.121E+02   0.977E-04 -.930E-04 0.660E-03
   -.215E+02 0.108E+03 -.354E+03   0.111E+02 -.122E+03 0.335E+03   0.104E+02 0.141E+02 0.185E+02   0.208E-03 -.422E-03 -.486E-04
   -.580E+02 0.821E+02 0.856E+03   0.546E+02 -.111E+03 -.839E+03   0.332E+01 0.289E+02 -.166E+02   0.225E-03 -.196E-03 -.132E-03
   -.790E+02 -.458E+02 0.117E+03   0.971E+02 0.572E+02 -.130E+03   -.180E+02 -.115E+02 0.136E+02   0.762E-04 -.188E-03 -.570E-03
   -.327E+02 0.437E+02 0.344E+03   0.398E+02 -.561E+02 -.328E+03   -.714E+01 0.124E+02 -.156E+02   -.269E-04 -.101E-03 0.341E-03
   -.800E+02 -.104E+03 -.500E+03   0.909E+02 0.127E+03 0.493E+03   -.108E+02 -.234E+02 0.619E+01   -.172E-03 -.943E-04 0.511E-03
   0.164E+00 0.701E+02 0.696E+03   0.265E+00 -.869E+02 -.699E+03   -.377E+00 0.168E+02 0.367E+01   0.804E-04 -.595E-04 0.522E-03
   0.789E+01 0.630E+02 -.129E+03   -.123E+02 -.792E+02 0.115E+03   0.545E+01 0.159E+02 0.124E+02   -.251E-03 -.281E-03 -.292E-03
   0.542E+01 -.822E+02 0.642E+03   -.823E+01 0.102E+03 -.637E+03   0.278E+01 -.197E+02 -.489E+01   0.335E-04 -.150E-03 0.620E-03
   -.954E+01 -.144E+03 -.320E+03   0.212E+01 0.165E+03 0.334E+03   0.743E+01 -.210E+02 -.136E+02   0.228E-03 0.243E-04 -.371E-03
   -.313E+02 0.591E+02 0.146E+03   0.365E+02 -.743E+02 -.134E+03   -.528E+01 0.152E+02 -.118E+02   -.320E-04 -.550E-04 -.449E-04
   0.130E+02 0.207E+03 -.910E+03   -.192E+02 -.231E+03 0.926E+03   0.615E+01 0.240E+02 -.157E+02   -.192E-03 -.582E-03 0.903E-03
   -.146E+02 -.615E+02 0.290E+03   0.180E+02 0.778E+02 -.299E+03   -.332E+01 -.163E+02 0.907E+01   0.807E-04 -.188E-03 0.747E-04
   0.732E+02 0.109E+03 -.100E+04   -.865E+02 -.110E+03 0.103E+04   0.133E+02 0.122E+01 -.298E+02   0.468E-04 -.615E-03 0.131E-02
   0.701E+02 -.465E+02 0.904E+03   -.923E+02 0.406E+02 -.928E+03   0.222E+02 0.588E+01 0.240E+02   -.100E-03 -.345E-03 0.218E-03
   0.468E+02 -.595E+02 -.112E+03   -.580E+02 0.717E+02 0.127E+03   0.109E+02 -.121E+02 -.154E+02   0.276E-03 0.236E-03 -.731E-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   0.610E-04 0.800E-04 0.723E-03
   -.340E+02 0.591E+01 -.495E+03   0.383E+02 -.214E+02 0.484E+03   -.418E+01 0.155E+02 0.106E+02   -.111E-03 0.480E-03 0.640E-03
   -.556E+02 0.823E+02 0.856E+03   0.512E+02 -.111E+03 -.839E+03   0.441E+01 0.289E+02 -.165E+02   0.121E-03 0.398E-03 -.253E-03
   -.599E+02 -.360E+02 0.802E+02   0.750E+02 0.480E+02 -.932E+02   -.151E+02 -.119E+02 0.130E+02   0.138E-04 0.177E-03 -.198E-03
   -.508E+02 0.348E+02 0.358E+03   0.614E+02 -.466E+02 -.345E+03   -.106E+02 0.118E+02 -.133E+02   -.950E-06 0.144E-03 0.423E-03
   -.106E+03 0.571E+02 -.652E+03   0.124E+03 -.651E+02 0.660E+03   -.182E+02 0.801E+01 -.781E+01   -.121E-04 -.307E-03 0.304E-03
   0.468E+01 0.491E+02 0.701E+03   -.474E+01 -.641E+02 -.705E+03   0.121E+00 0.150E+02 0.389E+01   0.986E-04 0.368E-03 0.399E-03
   0.434E+02 0.627E+02 -.179E+03   -.570E+02 -.769E+02 0.164E+03   0.129E+02 0.147E+02 0.172E+02   -.428E-04 0.261E-03 -.451E-03
   0.109E+01 -.922E+02 0.654E+03   -.326E+01 0.113E+03 -.650E+03   0.212E+01 -.205E+02 -.389E+01   0.458E-04 0.164E-03 0.481E-03
   0.255E+02 0.177E+02 -.390E+03   -.358E+02 -.114E+02 0.402E+03   0.103E+02 -.630E+01 -.124E+02   0.109E-03 0.831E-05 -.189E-03
   -.361E+02 0.227E+02 0.127E+03   0.459E+02 -.301E+02 -.112E+03   -.977E+01 0.743E+01 -.144E+02   -.803E-04 0.136E-03 -.740E-04
   0.356E+02 -.903E+02 -.621E+03   -.457E+02 0.892E+02 0.597E+03   0.998E+01 0.105E+01 0.239E+02   0.717E-04 0.632E-03 0.137E-02
   -.231E+02 -.528E+02 0.301E+03   0.287E+02 0.659E+02 -.312E+03   -.563E+01 -.131E+02 0.114E+02   0.678E-04 0.966E-04 0.208E-03
   0.972E+02 -.139E+03 -.871E+03   -.111E+03 0.152E+03 0.889E+03   0.131E+02 -.136E+02 -.185E+02   -.174E-03 0.615E-03 0.161E-02
   -.145E+02 0.911E+02 -.957E+03   0.207E+02 -.959E+02 0.976E+03   -.618E+01 0.485E+01 -.188E+02   -.178E-03 0.114E-03 0.143E-02
   0.144E+01 0.134E+02 -.479E+03   -.238E+02 0.672E+01 0.471E+03   0.223E+02 -.201E+02 0.776E+01   0.118E-03 -.371E-03 0.459E-03
   -.776E+02 -.157E+03 -.949E+03   0.104E+03 0.149E+03 0.977E+03   -.262E+02 0.735E+01 -.279E+02   -.231E-03 -.154E-03 0.744E-03
   -.891E+02 0.949E+01 -.929E+03   0.110E+03 0.220E+02 0.939E+03   -.208E+02 -.315E+02 -.102E+02   -.703E-04 0.910E-04 0.170E-02
   0.978E+02 -.153E+03 -.712E+03   -.111E+03 0.176E+03 0.686E+03   0.136E+02 -.234E+02 0.266E+02   0.215E-03 0.511E-03 0.155E-02
   -.241E+02 -.311E+02 -.913E+03   -.377E+01 0.414E+02 0.935E+03   0.278E+02 -.102E+02 -.216E+02   -.312E-03 0.386E-03 0.109E-02
   0.104E+03 -.103E+03 -.679E+03   -.131E+03 0.122E+03 0.716E+03   0.261E+02 -.186E+02 -.368E+02   -.566E-03 0.384E-03 0.725E-03
   -.120E+02 -.496E+02 0.133E+03   0.142E+02 0.565E+02 -.133E+03   -.212E+01 -.686E+01 -.533E+00   -.287E-05 -.634E-04 -.461E-04
   -.436E+02 -.177E+02 0.210E+03   0.474E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.708E+01   -.111E-05 -.301E-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   0.903E-05 -.311E-04 -.268E-04
   -.430E+02 -.137E+02 0.210E+03   0.467E+02 0.156E+02 -.217E+03   -.373E+01 -.196E+01 0.721E+01   0.265E-04 0.691E-04 -.219E-03
   -.145E+02 -.493E+02 0.135E+03   0.168E+02 0.561E+02 -.134E+03   -.229E+01 -.675E+01 -.475E+00   0.634E-05 -.279E-04 -.195E-04
   -.410E+02 -.153E+02 0.212E+03   0.443E+02 0.174E+02 -.219E+03   -.327E+01 -.211E+01 0.739E+01   0.232E-05 -.586E-04 -.208E-04
   -.170E+02 -.484E+02 0.136E+03   0.196E+02 0.551E+02 -.135E+03   -.259E+01 -.670E+01 -.325E+00   -.277E-04 -.209E-04 0.822E-05
   -.419E+02 -.147E+02 0.211E+03   0.453E+02 0.167E+02 -.219E+03   -.338E+01 -.199E+01 0.737E+01   0.879E-05 0.727E-04 -.115E-03
   -.350E+02 0.377E+02 -.270E+02   0.408E+02 -.405E+02 0.226E+02   -.585E+01 0.286E+01 0.436E+01   -.178E-04 -.486E-04 0.273E-04
   0.458E+02 0.543E+02 -.967E+02   -.516E+02 -.589E+02 0.934E+02   0.581E+01 0.461E+01 0.333E+01   -.102E-04 -.110E-03 0.772E-04
   0.471E+02 -.763E+02 -.146E+03   -.521E+02 0.830E+02 0.145E+03   0.497E+01 -.665E+01 0.477E+00   -.756E-04 -.290E-04 0.140E-03
   -.259E+02 0.752E+02 -.164E+03   0.285E+02 -.830E+02 0.164E+03   -.259E+01 0.774E+01 -.566E+00   0.441E-04 -.589E-04 0.271E-03
   0.319E+02 -.257E+01 -.203E+03   -.358E+02 0.290E-01 0.210E+03   0.396E+01 0.254E+01 -.680E+01   -.244E-05 0.571E-04 0.369E-03
   -.874E+02 0.810E+01 -.163E+03   0.948E+02 -.881E+01 0.165E+03   -.777E+01 0.765E+00 -.219E+01   -.633E-04 0.782E-04 0.116E-03
   -.566E+02 0.253E+02 -.121E+03   0.648E+02 -.299E+02 0.122E+03   -.752E+01 0.424E+01 -.395E+00   -.152E-03 0.812E-04 0.111E-03
   0.340E+02 -.234E+02 -.530E+02   -.359E+02 0.236E+02 0.447E+02   0.170E+01 -.142E+00 0.817E+01   -.546E-04 0.630E-04 0.269E-03
 -----------------------------------------------------------------------------------------------
   -.142E+03 -.205E+02 0.100E+03   0.284E-13 -.114E-12 -.533E-11   0.142E+03 0.205E+02 -.100E+03   -.624E-03 0.921E-03 0.254E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.25824      1.24101      9.03691         0.010815      0.080133      0.068833
      3.65212      1.18156      7.18930        -0.085169     -0.053300     -0.085494
      2.94625      0.85326     14.25640        -0.021783     -0.006683     -0.026781
      0.98910      3.84707      3.50002        -0.006975     -0.017757     -0.037990
      0.92085      3.69558     10.83033        -0.057531      0.527449     -0.582138
      3.43530      3.58730      5.34971        -0.010860      0.012105     -0.089066
      3.37203      3.35439     12.55807         0.025437      0.036129      0.054737
      1.26609      6.12413      8.94221        -0.113061     -0.242951      0.227307
      3.70954      6.05660      7.17783        -0.030588      0.002400      0.031172
      3.23230      5.73342     14.48994        -0.069133      0.060163     -0.041991
      1.11662      8.70475      3.42756         0.000937     -0.009248     -0.045938
      0.87078      8.50959     10.85368         0.362618     -0.181776     -0.045792
      3.51474      8.46827      5.34655        -0.019909     -0.030967     -0.098382
      3.38331      8.16901     12.63334         0.055161     -0.141104      0.060659
      6.09869      1.66134      9.05363         0.035751     -0.040852     -0.232857
      8.48284      0.93746      7.21389         0.068843     -0.036089     -0.119085
      7.93722      1.17958     14.44926         0.039023      0.006611     -0.032350
      5.82459      3.56938      3.47336         0.044059     -0.007618     -0.019287
      5.85726      4.11193     10.79327        -0.250436      0.857627     -0.182141
      8.26296      3.36034      5.36980         0.008774      0.067306     -0.093380
      8.18595      3.43434     12.55377        -0.000150      0.016041     -0.005707
      6.17059      6.58832      9.01652        -0.060125     -0.083183      0.101892
      8.54518      5.86533      7.14066         0.070631      0.014189      0.009316
      7.96494      6.38194     15.22267         0.045451     -0.015619     -0.025520
      5.89578      8.44666      3.45139         0.049623     -0.009061     -0.002552
      5.76001      8.98597     10.84576         0.389536     -0.648168      0.558959
      8.36136      8.25931      5.29831         0.010692      0.004361     -0.112527
      8.21402      8.33189     12.75401         0.006697      0.013266     -0.009499
      9.40518      3.75838     15.25781         0.000907     -0.004111      0.020566
      5.29409      2.10814     15.17429        -0.008853      0.001170     -0.026989
      5.50580      5.01941     16.25586         0.607259     -0.203157      0.264870
      0.70693      0.14143      2.41478        -0.016874     -0.015456      0.023619
      0.80354      0.27316     10.26625        -0.111199     -0.007120     -0.039840
      2.94701      2.33916      6.28181         0.005335      0.006649      0.038403
      2.90222      1.80993     12.92637        -0.019782     -0.046779      0.009854
      1.51405      2.61122      2.51433         0.000483      0.037865      0.012834
      1.53129      2.68814      9.71572        -0.027223     -0.170391     -0.064893
      4.08418      4.76374      6.26957         0.020808     -0.067280     -0.003715
      3.51256      4.24001     13.93272         0.044166     -0.053151     -0.012566
      4.54227      3.00340      4.30632         0.031495     -0.020600      0.013909
      4.37915      3.64663     11.25426        -0.499992     -0.673821      1.160172
      2.17960      4.23687      4.54798        -0.036951      0.019871      0.022820
      1.95022      3.96751     12.01950        -0.000180      0.002846     -0.012316
      2.61443      0.67776      8.34077         0.026929     -0.005636     -0.012048
      1.48121      0.66273     14.94360        -0.005162     -0.005165     -0.030540
      0.14594      1.40314      7.86828        -0.035449      0.026764     -0.020932
      8.74429      2.23118     15.43037        -0.010063      0.008668     -0.002580
      0.50429      5.06347      2.56386        -0.008642     -0.017866      0.025005
      0.70026      5.12930     10.09721        -0.297268      0.181601     -0.496582
      3.01379      7.22496      6.27768        -0.013059      0.049553     -0.005306
      3.71397      6.70403     13.25579         0.081673      0.072339      0.067386
      1.62502      7.42434      2.49227         0.003195      0.007134      0.025453
      1.41301      7.57706      9.64875        -0.034154      0.140066      0.047127
      4.11910      9.66193      6.27926         0.020842     -0.022934      0.027817
      3.68297      9.20953     13.84566        -0.000041      0.039225      0.016815
      4.65353      7.88023      4.34164         0.014283      0.004287      0.034323
      4.29534      8.47306     11.32413         0.118398     -0.065958      0.015856
      2.28489      9.10392      4.49575        -0.011101      0.025502      0.036996
      1.83495      8.39601     12.16899        -0.005030     -0.038099     -0.024471
      2.70938      5.61923      8.39061         0.067614      0.020390     -0.068511
      0.28934      6.25201      7.65414        -0.014243      0.066833     -0.078407
      8.93051      5.20132     15.92930         0.021077     -0.016625     -0.010856
      5.44646      9.61874      2.44216         0.012212     -0.011313      0.015928
      5.61774      0.77526     10.33697         0.066431     -0.056806      0.257309
      7.97477      1.89250      6.00260        -0.025917      0.023108      0.043199
      7.65875      1.95587     13.02930         0.009127     -0.014047      0.022445
      6.34807      2.30089      2.53032        -0.009645      0.026638      0.008698
      6.42912      3.15709      9.60395         0.084665     -0.052774      0.202931
      8.57548      4.32833      6.63677        -0.010462     -0.086213     -0.030015
      9.02255      4.15824     13.72245         0.029617      0.013284      0.003917
      9.51132      3.20221      4.34874         0.051619     -0.032514      0.005916
      9.23204      3.17467     11.40587         1.088205     -0.333911     -1.729739
      6.98899      3.94268      4.55149        -0.043684      0.012904      0.017061
      6.89241      4.23803     12.04821         0.009604     -0.001638     -0.009771
      7.40348      0.94330      8.42361        -0.098924      0.025606      0.087152
      6.50561      0.96436     15.23606        -0.002079     -0.026927     -0.009158
      4.96210      1.80524      7.91040         0.077969      0.018342      0.096858
      3.83214      1.48248     15.49540         0.015966      0.007956     -0.008023
      5.40975      4.75821      2.47045        -0.008094     -0.002765     -0.006031
      5.73783      5.63544     10.25661        -0.194559      0.059552     -0.330029
      8.05979      6.77225      5.88408        -0.032268      0.039774      0.010081
      8.21500      6.98957     13.70060         0.065122     -0.004698     -0.012148
      6.38818      7.16377      2.51243         0.008823      0.018438      0.015847
      6.32809      8.08806      9.62085        -0.015696      0.128923     -0.044098
      8.67768      9.19784      6.59030         0.012418     -0.021170      0.023794
      8.64630      9.52671     13.90727         0.000596      0.046124      0.012924
      9.60864      8.12604      4.27782         0.059789     -0.026804      0.025325
      9.13650      8.06737     11.37972        -0.685812      0.446804      1.623654
      7.09137      8.85605      4.48321        -0.050158      0.036805      0.004993
      6.76640      8.82091     12.15933         0.004170     -0.001531     -0.010975
      7.57319      6.05444      8.42243        -0.024814     -0.004997      0.000494
      6.50896      5.66277     15.13501        -0.101470     -0.085823     -0.013905
      5.07830      6.63346      7.82361         0.012261      0.022686     -0.041135
      4.08065      5.72144     15.92624        -0.543774      0.209255     -0.219582
      5.55665      3.37906     16.13912         0.052682      0.041064     -0.039459
      5.25186      2.54584     13.57934        -0.024159     -0.035716     -0.041923
      8.05884      7.56196     16.35195         0.005972     -0.002685      0.013732
      1.18096      3.57714     15.79926        -0.003497      0.009261     -0.008996
      1.71285      6.25368     14.78902         0.095299      0.008059      0.155847
      5.95221      5.35317     17.81113        -0.025311      0.104751     -0.277141
      3.52403      6.77357     18.72547        -0.534356      0.312706      0.079161
      1.01464      1.08523      2.51103         0.002857     -0.016131     -0.013779
      1.95568      2.89529      1.69761         0.007177     -0.015331     -0.005667
      0.94436      5.95778      2.56480         0.010537      0.012237     -0.012246
      2.05618      7.67303      1.65822        -0.000140     -0.016216      0.000727
      5.78160      0.81113      2.52924         0.002149     -0.015058     -0.028010
      6.72430      2.56641      1.67514         0.000070     -0.011925      0.003225
      5.78424      5.68039      2.53562         0.012874      0.019805     -0.011275
      6.77779      7.41649      1.65929         0.003791     -0.018590      0.004121
      5.99692      2.17766     13.05410         0.025509     -0.014541     -0.040179
      0.79689      0.10881     14.51883        -0.008267      0.005698      0.007095
      7.46858      8.32860     16.26524         0.002660      0.003568      0.008035
      1.46909      2.64358     15.85282         0.008920     -0.014128      0.006016
      1.26758      5.93863     15.59627         0.073285     -0.002976      0.036165
      6.89671      5.24936     18.04524        -0.365314      0.060155     -0.092369
      4.36050      6.29785     18.74701         0.683592     -0.325350      0.220223
      3.34479      6.77985     17.77152        -0.195093      0.089057     -0.154888
 -----------------------------------------------------------------------------------
    total drift:                                0.096310      0.028104     -0.002021


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -847.1822412499 eV

  energy  without entropy=     -847.1938370897  energy(sigma->0) =     -847.18610653
 


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




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



volume of typ            1:     8.0 %

volume of typ            2:     5.1 %

volume of typ            3:     0.1 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.618   0.980   0.516   2.115
    2        0.619   0.978   0.513   2.110
    3        0.631   0.984   0.500   2.115
    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   1.997
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.622   0.963   0.486   2.071
   11        0.627   0.983   0.505   2.115
   12        0.620   0.980   0.515   2.115
   13        0.619   0.975   0.508   2.102
   14        0.622   0.981   0.512   2.115
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.620   0.952   0.476   2.048
   18        0.629   0.982   0.501   2.112
   19        0.622   0.986   0.518   2.126
   20        0.617   0.981   0.519   2.118
   21        0.636   1.032   0.557   2.225
   22        0.619   0.988   0.526   2.134
   23        0.621   0.989   0.524   2.133
   24        0.619   0.946   0.470   2.036
   25        0.629   0.982   0.500   2.112
   26        0.616   0.966   0.502   2.083
   27        0.617   0.981   0.518   2.116
   28        0.601   0.900   0.440   1.941
   29        0.623   0.958   0.477   2.058
   30        0.627   0.975   0.493   2.095
   31        0.624   0.968   0.489   2.081
   32        1.239   2.972   0.009   4.220
   33        1.232   2.999   0.005   4.236
   34        1.235   2.987   0.006   4.227
   35        1.236   2.977   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   4.243
   40        1.235   2.990   0.006   4.230
   41        1.234   2.978   0.005   4.217
   42        1.234   2.991   0.005   4.230
   43        1.238   3.006   0.006   4.250
   44        1.235   2.991   0.006   4.232
   45        1.239   2.970   0.010   4.219
   46        1.230   3.004   0.005   4.240
   47        1.236   2.961   0.006   4.203
   48        1.239   2.972   0.009   4.220
   49        1.232   3.001   0.005   4.238
   50        1.235   2.988   0.006   4.228
   51        1.234   2.987   0.005   4.226
   52        1.238   2.972   0.010   4.220
   53        1.233   3.003   0.005   4.241
   54        1.233   2.993   0.005   4.231
   55        1.241   2.988   0.007   4.235
   56        1.235   2.991   0.006   4.231
   57        1.233   2.998   0.005   4.236
   58        1.234   2.992   0.005   4.231
   59        1.233   2.992   0.005   4.230
   60        1.236   2.989   0.006   4.231
   61        1.233   3.001   0.005   4.239
   62        1.240   2.951   0.006   4.197
   63        1.240   2.971   0.009   4.219
   64        1.235   2.992   0.006   4.233
   65        1.234   2.997   0.006   4.236
   66        1.242   2.992   0.007   4.241
   67        1.238   2.973   0.010   4.221
   68        1.236   2.988   0.006   4.230
   69        1.233   3.002   0.005   4.240
   70        1.241   2.997   0.007   4.245
   71        1.230   3.006   0.005   4.240
   72        1.233   3.021   0.006   4.260
   73        1.232   2.996   0.005   4.233
   74        1.238   2.996   0.006   4.240
   75        1.232   3.005   0.005   4.242
   76        1.241   2.955   0.007   4.202
   77        1.231   3.005   0.005   4.241
   78        1.244   2.969   0.008   4.220
   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   2.974   0.005   4.209
   83        1.238   2.973   0.010   4.220
   84        1.234   2.998   0.006   4.237
   85        1.232   2.999   0.005   4.236
   86        1.233   2.950   0.005   4.188
   87        1.229   3.009   0.004   4.242
   88        1.238   2.960   0.006   4.204
   89        1.233   2.995   0.005   4.233
   90        1.229   2.980   0.004   4.213
   91        1.231   3.008   0.005   4.244
   92        1.240   2.986   0.006   4.232
   93        1.231   3.007   0.005   4.242
   94        1.238   2.973   0.006   4.217
   95        1.233   2.990   0.005   4.227
   96        1.244   2.986   0.010   4.240
   97        1.243   2.956   0.011   4.210
   98        1.245   2.959   0.011   4.215
   99        1.244   2.959   0.011   4.214
  100        1.239   2.956   0.010   4.205
  101        1.251   2.942   0.016   4.209
  102        0.138   0.006   0.000   0.145
  103        0.153   0.006   0.000   0.159
  104        0.138   0.006   0.000   0.145
  105        0.152   0.006   0.000   0.159
  106        0.138   0.006   0.000   0.145
  107        0.153   0.006   0.000   0.159
  108        0.138   0.006   0.000   0.145
  109        0.153   0.006   0.000   0.159
  110        0.147   0.006   0.000   0.153
  111        0.148   0.006   0.000   0.154
  112        0.152   0.006   0.000   0.159
  113        0.148   0.006   0.000   0.154
  114        0.151   0.006   0.000   0.157
  115        0.149   0.006   0.000   0.155
  116        0.159   0.006   0.000   0.166
  117        0.158   0.006   0.000   0.164
--------------------------------------------------
tot         108.13  239.31   16.12  363.56
 

 total amount of memory used by VASP MPI-rank0   426140. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12074. 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):     1031.417
                            User time (sec):      842.806
                          System time (sec):      188.611
                         Elapsed time (sec):     1033.528
  
                   Maximum memory used (kb):      943024.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       305470
                          Major page faults:            0
                 Voluntary context switches:        22746