iterations/neb0_image01_iter11_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 2025.06.30  22:52:46
 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  0.303  0.088  0.609-  55 1.63  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  0.329  0.589  0.618-  39 1.62  99 1.64  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  0.839  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 1.63  70 1.63  62 1.66  47 1.67
  30  0.544  0.217  0.648-  95 1.62  78 1.62  96 1.66  76 1.67
  31  0.562  0.516  0.694-  94 1.62  92 1.64  95 1.65 100 1.67
  32  0.073  0.015  0.103- 102 1.00  11 1.61
  33  0.082  0.028  0.438-  12 1.62   1 1.63
  34  0.302  0.240  0.268-   2 1.63   6 1.63
  35  0.297  0.186  0.552-   3 1.64   7 1.66
  36  0.155  0.268  0.107- 103 0.97   4 1.67
  37  0.157  0.276  0.415-   1 1.62   5 1.62
  38  0.419  0.489  0.268-   9 1.62   6 1.63
  39  0.360  0.436  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  0.898  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  0.380  0.688  0.565-  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-  14 1.63   3 1.63
  56  0.478  0.809  0.185-  13 1.63  25 1.63
  57  0.441  0.870  0.483-  14 1.62  26 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  0.533  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  0.426  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  0.153  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  0.842  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  0.977  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  0.667  0.582  0.647-  24 1.63  31 1.64
  93  0.521  0.681  0.334-  22 1.62   9 1.62
  94  0.417  0.589  0.679-  31 1.62  10 1.67
  95  0.571  0.347  0.689-  30 1.62  31 1.65
  96  0.539  0.261  0.580- 110 0.98  30 1.66
  97  0.827  0.776  0.698- 112 0.97  24 1.64
  98  0.121  0.367  0.675- 113 0.98  29 1.63
  99  0.172  0.641  0.630- 114 0.98  10 1.64
 100  0.613  0.548  0.761- 115 0.98  31 1.67
 101  0.362  0.695  0.800- 116 0.92 117 1.02
 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  0.272  0.677-  98 0.98
 114  0.131  0.609  0.666-  99 0.98
 115  0.709  0.540  0.772- 100 0.98
 116  0.445  0.649  0.802- 101 0.92
 117  0.335  0.699  0.758- 101 1.02
 
  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
     0.302651840  0.087783200  0.608680810
     0.101505090  0.394800890  0.149396730
     0.094500930  0.379254990  0.462287630
     0.352544350  0.368142890  0.228349920
     0.345882040  0.344112600  0.535926050
     0.129931190  0.628481880  0.381694370
     0.380687870  0.621551870  0.306382490
     0.329243030  0.589033840  0.617821250
     0.114591750  0.893315570  0.146303740
     0.089363040  0.873287100  0.463284370
     0.360695780  0.869046620  0.228215260
     0.346925730  0.838897930  0.539104490
     0.625871170  0.170492830  0.386450170
     0.870542010  0.096205750  0.307921610
     0.814610590  0.120950820  0.616806890
     0.597741670  0.366303200  0.148258790
     0.601094730  0.421982620  0.460705990
     0.847977380  0.344851180  0.229207620
     0.840015180  0.352274050  0.535865340
     0.633249870  0.676118660  0.384866170
     0.876939460  0.601922530  0.304795670
     0.817034350  0.654840660  0.649969860
     0.605048260  0.866828810  0.147321180
     0.591114920  0.922174830  0.462946460
     0.858074970  0.847602800  0.226156010
     0.842817730  0.854782000  0.544445460
     0.964847000  0.385513550  0.651305780
     0.543556380  0.216682250  0.647838940
     0.562228380  0.515927550  0.693866340
     0.072547710  0.014514230  0.103073870
     0.082462280  0.028032950  0.438210170
     0.302433900  0.240054190  0.268136210
     0.297415430  0.185867920  0.551874260
     0.155377600  0.267973470  0.107323060
     0.157147340  0.275867080  0.414711210
     0.419133920  0.488873600  0.267613630
     0.360086490  0.435674540  0.594571500
     0.466145670  0.308220310  0.183813540
     0.449404890  0.374230920  0.480382830
     0.223678930  0.434804240  0.194128540
     0.200159750  0.407338570  0.512971050
     0.268303470  0.069554680  0.356021960
     0.152446200  0.067613800  0.637954380
     0.014977020  0.143995640  0.335854020
     0.897734640  0.228597120  0.658651480
     0.051752090  0.519632810  0.109437080
     0.071863500  0.526388760  0.430994670
     0.309286780  0.741453380  0.267959750
     0.379743190  0.687529080  0.565032430
     0.166765770  0.761914780  0.106381600
     0.145008760  0.777587070  0.411852740
     0.422718310  0.991544910  0.268027310
     0.378085640  0.945124520  0.591011970
     0.477563390  0.808700190  0.185321140
     0.440804600  0.869538620  0.483365540
     0.234484590  0.934279950  0.191899200
     0.188122820  0.861929760  0.519394570
     0.278047300  0.576667420  0.358149440
     0.029693650  0.641605210  0.326713360
     0.915956930  0.533386030  0.679804890
     0.558936860  0.987112910  0.104242560
     0.576514180  0.079560130  0.441229100
     0.818402230  0.194216080  0.256218100
     0.785958830  0.200569430  0.556191030
     0.651463830  0.236125840  0.108005680
     0.659781030  0.323992910  0.409940360
     0.880049050  0.444190060  0.283287380
     0.926014450  0.426389560  0.585702990
     0.976088160  0.328623690  0.185624160
     0.947427580  0.325797120  0.486854530
     0.717237120  0.404613360  0.194278260
     0.707201150  0.434725390  0.514303720
     0.759774050  0.096805540  0.359557990
     0.667764800  0.099410610  0.650441220
     0.509230030  0.185260820  0.337651730
     0.393288610  0.152788960  0.661453640
     0.555169270  0.488305960  0.105449850
     0.588838090  0.578330570  0.437799000
     0.827126940  0.694994720  0.251159150
     0.842411370  0.716965090  0.584805720
     0.655579720  0.735173520  0.107241830
     0.649412750  0.830028500  0.410661540
     0.890537430  0.943917800  0.281303810
     0.887138890  0.977441760  0.593701340
     0.986075910  0.833925820  0.182596780
     0.937623570  0.827905250  0.485738310
     0.727744020  0.908842650  0.191363940
     0.694345550  0.905149530  0.518986720
     0.777189760  0.621330640  0.359507640
     0.667261690  0.581955210  0.646543070
     0.521155360  0.680751250  0.333947090
     0.417347580  0.588770170  0.679094520
     0.570686840  0.346803300  0.689320460
     0.538860030  0.261434710  0.579677820
     0.826937770  0.776180090  0.698033350
     0.120981370  0.367298010  0.674516470
     0.172363800  0.641390340  0.630263500
     0.612794750  0.547581180  0.760506960
     0.362311690  0.695356750  0.799541170
     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
     0.615147850  0.223147440  0.557299690
     0.082137260  0.010928770  0.619771460
     0.765993090  0.854525800  0.694073160
     0.150697400  0.271549220  0.676756730
     0.130537180  0.609134040  0.665712880
     0.708877270  0.539553270  0.772224960
     0.444589030  0.648732060  0.802178400
     0.335113990  0.699346460  0.757699170

  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
   0.30265184  0.08778320  0.60868081
   0.10150509  0.39480089  0.14939673
   0.09450093  0.37925499  0.46228763
   0.35254435  0.36814289  0.22834992
   0.34588204  0.34411260  0.53592605
   0.12993119  0.62848188  0.38169437
   0.38068787  0.62155187  0.30638249
   0.32924303  0.58903384  0.61782125
   0.11459175  0.89331557  0.14630374
   0.08936304  0.87328710  0.46328437
   0.36069578  0.86904662  0.22821526
   0.34692573  0.83889793  0.53910449
   0.62587117  0.17049283  0.38645017
   0.87054201  0.09620575  0.30792161
   0.81461059  0.12095082  0.61680689
   0.59774167  0.36630320  0.14825879
   0.60109473  0.42198262  0.46070599
   0.84797738  0.34485118  0.22920762
   0.84001518  0.35227405  0.53586534
   0.63324987  0.67611866  0.38486617
   0.87693946  0.60192253  0.30479567
   0.81703435  0.65484066  0.64996986
   0.60504826  0.86682881  0.14732118
   0.59111492  0.92217483  0.46294646
   0.85807497  0.84760280  0.22615601
   0.84281773  0.85478200  0.54444546
   0.96484700  0.38551355  0.65130578
   0.54355638  0.21668225  0.64783894
   0.56222838  0.51592755  0.69386634
   0.07254771  0.01451423  0.10307387
   0.08246228  0.02803295  0.43821017
   0.30243390  0.24005419  0.26813621
   0.29741543  0.18586792  0.55187426
   0.15537760  0.26797347  0.10732306
   0.15714734  0.27586708  0.41471121
   0.41913392  0.48887360  0.26761363
   0.36008649  0.43567454  0.59457150
   0.46614567  0.30822031  0.18381354
   0.44940489  0.37423092  0.48038283
   0.22367893  0.43480424  0.19412854
   0.20015975  0.40733857  0.51297105
   0.26830347  0.06955468  0.35602196
   0.15244620  0.06761380  0.63795438
   0.01497702  0.14399564  0.33585402
   0.89773464  0.22859712  0.65865148
   0.05175209  0.51963281  0.10943708
   0.07186350  0.52638876  0.43099467
   0.30928678  0.74145338  0.26795975
   0.37974319  0.68752908  0.56503243
   0.16676577  0.76191478  0.10638160
   0.14500876  0.77758707  0.41185274
   0.42271831  0.99154491  0.26802731
   0.37808564  0.94512452  0.59101197
   0.47756339  0.80870019  0.18532114
   0.44080460  0.86953862  0.48336554
   0.23448459  0.93427995  0.19189920
   0.18812282  0.86192976  0.51939457
   0.27804730  0.57666742  0.35814944
   0.02969365  0.64160521  0.32671336
   0.91595693  0.53338603  0.67980489
   0.55893686  0.98711291  0.10424256
   0.57651418  0.07956013  0.44122910
   0.81840223  0.19421608  0.25621810
   0.78595883  0.20056943  0.55619103
   0.65146383  0.23612584  0.10800568
   0.65978103  0.32399291  0.40994036
   0.88004905  0.44419006  0.28328738
   0.92601445  0.42638956  0.58570299
   0.97608816  0.32862369  0.18562416
   0.94742758  0.32579712  0.48685453
   0.71723712  0.40461336  0.19427826
   0.70720115  0.43472539  0.51430372
   0.75977405  0.09680554  0.35955799
   0.66776480  0.09941061  0.65044122
   0.50923003  0.18526082  0.33765173
   0.39328861  0.15278896  0.66145364
   0.55516927  0.48830596  0.10544985
   0.58883809  0.57833057  0.43779900
   0.82712694  0.69499472  0.25115915
   0.84241137  0.71696509  0.58480572
   0.65557972  0.73517352  0.10724183
   0.64941275  0.83002850  0.41066154
   0.89053743  0.94391780  0.28130381
   0.88713889  0.97744176  0.59370134
   0.98607591  0.83392582  0.18259678
   0.93762357  0.82790525  0.48573831
   0.72774402  0.90884265  0.19136394
   0.69434555  0.90514953  0.51898672
   0.77718976  0.62133064  0.35950764
   0.66726169  0.58195521  0.64654307
   0.52115536  0.68075125  0.33394709
   0.41734758  0.58877017  0.67909452
   0.57068684  0.34680330  0.68932046
   0.53886003  0.26143471  0.57967782
   0.82693777  0.77618009  0.69803335
   0.12098137  0.36729801  0.67451647
   0.17236380  0.64139034  0.63026350
   0.61279475  0.54758118  0.76050696
   0.36231169  0.69535675  0.79954117
   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
   0.61514785  0.22314744  0.55729969
   0.08213726  0.01092877  0.61977146
   0.76599309  0.85452580  0.69407316
   0.15069740  0.27154922  0.67675673
   0.13053718  0.60913404  0.66571288
   0.70887727  0.53955327  0.77222496
   0.44458903  0.64873206  0.80217840
   0.33511399  0.69934646  0.75769917
 
 position of ions in cartesian coordinates  (Angst):
   1.25824390  1.24101145  9.03690520
   3.65212271  1.18155697  7.18929855
   2.94913638  0.85538759 14.25997924
   0.98909808  3.84706621  3.50001878
   0.92084730  3.69558198 10.83032666
   3.43530496  3.58730213  5.34970885
   3.37038528  3.35314329 12.55550400
   1.26609109  6.12412855  8.94221356
   3.70954443  6.05660032  7.17783093
   3.20824944  5.73973423 14.47411854
   1.11661868  8.70475278  3.42755720
   0.87078206  8.50958895 10.85367797
   3.51473510  8.46826836  5.34655408
   3.38055533  8.17448988 12.62996748
   6.09868896  1.66133669  9.05363092
   8.48283992  0.93745961  7.21388894
   7.93782626  1.17858349 14.45035444
   5.82458611  3.56937560  3.47335949
   5.85725940  4.11193368 10.79327251
   8.26296294  3.36034025  5.36980277
   8.18537672  3.43267107 12.55408171
   6.17058937  6.58831658  9.01652147
   8.54517872  5.86532575  7.14065542
   7.96144416  6.38097694 15.22728589
   5.89578386  8.44665731  3.45139346
   5.76001294  8.98596664 10.84576152
   8.36135709  8.25931292  5.29831063
   8.21268566  8.32926934 12.75509401
   9.40177792  3.75656740 15.25858340
   5.29658730  2.11142118 15.17736338
   5.47853325  5.02736314 16.25567858
   0.70692810  0.14143130  2.41478164
   0.80353884  0.27316204 10.26624764
   2.94701270  2.33916484  6.28180932
   2.89811112  1.81115649 12.92913356
   1.51404906  2.61121924  2.51433031
   1.53129397  2.68813710  9.71572152
   4.08417504  4.76374080  6.26956649
   3.50879799  4.24535213 13.92943084
   4.54227258  3.00339733  4.30632479
   4.37914506  3.64662584 11.25425522
   2.17959907  4.23687165  4.54798131
   1.95042066  3.96923737 12.01772161
   2.61443487  0.67776306  8.34076855
   1.48548456  0.65885050 14.94579107
   0.14594088  1.40313959  7.86828051
   8.74781361  2.22752349 15.43067610
   0.50428893  5.06346838  2.56385689
   0.70026094  5.12930052 10.09720521
   3.01378936  7.22495900  6.27767528
   3.70033916  6.69950336 13.23739896
   1.62501903  7.42434143  2.49227408
   1.41301176  7.57705724  9.64875420
   4.11910248  9.66193090  6.27925805
   3.68418746  9.20959576 13.84603931
   4.65353049  7.88023344  4.34164437
   4.29534108  8.47306257 11.32413319
   2.28489288  9.10392280  4.49575305
   1.83312896  8.39891940 12.16820978
   2.70938187  5.61923187  8.39061047
   0.28934443  6.25200648  7.65413605
   8.92537743  5.19748416 15.92625143
   5.44645962  9.61874407  2.44216134
   5.61773865  0.77525937 10.33697416
   7.97477322  1.89250363  6.00259566
   7.65863435  1.95441271 13.03026547
   6.34807203  2.30088575  2.53032251
   6.42911749  3.15709059  9.60395157
   8.57547956  4.32833009  6.63676609
   9.02338113  4.15487632 13.72166222
   9.51131538  3.20221439  4.34874342
   9.23203752  3.17467139 11.40587214
   6.98898801  3.94268206  4.55148891
   6.89119431  4.23610331 12.04894297
   7.40348147  0.94330416  8.42360953
   6.50691390  0.96868880 15.23832876
   4.96210037  1.80524071  7.91039668
   3.83233007  1.48882452 15.49632421
   5.40974702  4.75820953  2.47044534
   5.73782678  5.63543814 10.25661488
   8.05978958  6.77225095  5.88407620
   8.20872596  6.98633727 13.70064127
   6.38817858  7.16376603  2.51242728
   6.32808565  8.08806331  9.62084715
   8.67768169  9.19783710  6.59029564
   8.64456523  9.52450529 13.90904501
   9.60863921  8.12604005  4.27781893
   9.13650411  8.06737369 11.37972169
   7.09137061  8.85605361  4.48321315
   6.76592523  8.82006667 12.15865480
   7.57318572  6.05444458  8.42242995
   6.50201143  5.67075779 15.14700415
   5.07830460  6.63345802  7.82360556
   4.06676837  5.73716494 15.90960910
   5.56095519  3.37936233 16.14917915
   5.25082457  2.54750347 13.58050647
   8.05794625  7.56334717 16.35330195
   1.17888118  3.57906934 15.80235601
   1.67956802  6.24991272 14.76561159
   5.97126814  5.33580624 17.81691370
   3.53048105  6.77577869 18.73139468
   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
   5.99419750  2.17442006 13.05623880
   0.80037175  0.10649343 14.51980744
   7.46408179  8.32677284 16.26052389
   1.46844369  2.64606250 15.85484011
   1.27199605  5.93559701 15.59610832
   6.90752696  5.25757972 18.09143925
   4.33221778  6.32145279 18.79317886
   3.26545796  6.81465570 17.75113369
 


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


 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   426138. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12072. 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         1359 (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) : 0.4229550E+04  (-0.2386227E+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  =     45818.15021093
  -Hartree energ DENC   =    -75924.89672194
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.66446330
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =        -0.01689369
  eigenvalues    EBANDS =     -1936.41139773
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4229.54957726 eV

  energy without entropy =     4229.56647095  energy(sigma->0) =     4229.55520849


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




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



 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.4660397E+04  (-0.4557111E+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  =     45818.15021093
  -Hartree energ DENC   =    -75924.89672194
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.66446330
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01325748
  eigenvalues    EBANDS =     -6596.83822723
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -430.84710107 eV

  energy without entropy =     -430.86035855  energy(sigma->0) =     -430.85152023


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5125554E+03  (-0.5103545E+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  =     45818.15021093
  -Hartree energ DENC   =    -75924.89672194
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.66446330
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01508477
  eigenvalues    EBANDS =     -7109.39544286
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -943.40248941 eV

  energy without entropy =     -943.41757418  energy(sigma->0) =     -943.40751767


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




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



 eigenvalue-minimisations  :  3174
 total energy-change (2. order) :-0.1220685E+02  (-0.1216161E+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  =     45818.15021093
  -Hartree energ DENC   =    -75924.89672194
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.66446330
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01477552
  eigenvalues    EBANDS =     -7121.60198169
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.60933748 eV

  energy without entropy =     -955.62411301  energy(sigma->0) =     -955.61426266


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




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



 eigenvalue-minimisations  :  3201
 total energy-change (2. order) :-0.4020714E+00  (-0.4015269E+00)
 number of electron     559.9999748 magnetization 
 augmentation part       51.8973888 magnetization 

 Broyden mixing:
  rms(total) = 0.81240E+01    rms(broyden)= 0.81184E+01
  rms(prec ) = 0.84360E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45818.15021093
  -Hartree energ DENC   =    -75924.89672194
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.66446330
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01467922
  eigenvalues    EBANDS =     -7122.00395675
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -956.01140885 eV

  energy without entropy =     -956.02608807  energy(sigma->0) =     -956.01630192


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) : 0.1081934E+03  (-0.4716843E+02)
 number of electron     559.9999792 magnetization 
 augmentation part       42.2461265 magnetization 

 Broyden mixing:
  rms(total) = 0.37618E+01    rms(broyden)= 0.37595E+01
  rms(prec ) = 0.37945E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1338
  1.1338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45818.15021093
  -Hartree energ DENC   =    -77231.28587530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.68123042
  PAW double counting   =     45898.23676189   -45501.61710040
  entropy T*S    EENTRO =         0.01159583
  eigenvalues    EBANDS =     -5767.71204757
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.81805323 eV

  energy without entropy =     -847.82964906  energy(sigma->0) =     -847.82191850


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




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



 eigenvalue-minimisations  :  3543
 total energy-change (2. order) : 0.4666823E+00  (-0.1439030E+01)
 number of electron     559.9999793 magnetization 
 augmentation part       41.5693240 magnetization 

 Broyden mixing:
  rms(total) = 0.14625E+01    rms(broyden)= 0.14623E+01
  rms(prec ) = 0.14905E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2787
  1.2787  1.2787

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45818.15021093
  -Hartree energ DENC   =    -77439.05978641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1810.80583084
  PAW double counting   =     65518.36545220   -65121.41304957
  entropy T*S    EENTRO =         0.01159583
  eigenvalues    EBANDS =     -5570.92879575
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.35137094 eV

  energy without entropy =     -847.36296677  energy(sigma->0) =     -847.35523621


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




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



 eigenvalue-minimisations  :  3147
 total energy-change (2. order) : 0.3326933E+00  (-0.9592452E-01)
 number of electron     559.9999792 magnetization 
 augmentation part       41.7818626 magnetization 

 Broyden mixing:
  rms(total) = 0.59315E+00    rms(broyden)= 0.59313E+00
  rms(prec ) = 0.61037E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5574
  1.0860  1.0860  2.5002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45818.15021093
  -Hartree energ DENC   =    -77536.37129956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1814.78811596
  PAW double counting   =     75559.95016626   -75163.05541101
  entropy T*S    EENTRO =         0.01159583
  eigenvalues    EBANDS =     -5477.20922701
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.01867761 eV

  energy without entropy =     -847.03027344  energy(sigma->0) =     -847.02254288


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.4214764E-01  (-0.4103365E-01)
 number of electron     559.9999792 magnetization 
 augmentation part       41.7073330 magnetization 

 Broyden mixing:
  rms(total) = 0.85618E-01    rms(broyden)= 0.85574E-01
  rms(prec ) = 0.95964E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5013
  2.5218  1.0370  1.0370  1.4093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45818.15021093
  -Hartree energ DENC   =    -77660.62819899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.69677554
  PAW double counting   =     83391.53655520   -82995.21565701
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5358.24498246
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.97652996 eV

  energy without entropy =     -846.98812580  energy(sigma->0) =     -846.98039524


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) :-0.6739063E-02  (-0.6893087E-02)
 number of electron     559.9999792 magnetization 
 augmentation part       41.6645425 magnetization 

 Broyden mixing:
  rms(total) = 0.58529E-01    rms(broyden)= 0.58500E-01
  rms(prec ) = 0.66630E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3882
  2.5567  1.6663  1.0249  1.0249  0.6680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45818.15021093
  -Hartree energ DENC   =    -77683.94262017
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.25311300
  PAW double counting   =     82956.35125038   -82559.99551863
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5335.52847137
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.98326903 eV

  energy without entropy =     -846.99486486  energy(sigma->0) =     -846.98713431


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




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



 eigenvalue-minimisations  :  3129
 total energy-change (2. order) : 0.1195155E-04  (-0.6459277E-03)
 number of electron     559.9999792 magnetization 
 augmentation part       41.6781766 magnetization 

 Broyden mixing:
  rms(total) = 0.32831E-01    rms(broyden)= 0.32828E-01
  rms(prec ) = 0.41557E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4795
  2.4984  2.2754  1.0320  1.0320  1.0194  1.0194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45818.15021093
  -Hartree energ DENC   =    -77694.78254832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.35823141
  PAW double counting   =     82743.50390286   -82347.06645471
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5324.87536607
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.98325708 eV

  energy without entropy =     -846.99485291  energy(sigma->0) =     -846.98712235


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




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



 eigenvalue-minimisations  :  3048
 total energy-change (2. order) :-0.1529028E-02  (-0.6918163E-03)
 number of electron     559.9999792 magnetization 
 augmentation part       41.6785578 magnetization 

 Broyden mixing:
  rms(total) = 0.11548E-01    rms(broyden)= 0.11536E-01
  rms(prec ) = 0.20451E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5034
  2.9468  2.5192  1.1472  1.1472  0.9055  0.9291  0.9291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45818.15021093
  -Hartree energ DENC   =    -77711.86687557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.49950105
  PAW double counting   =     82418.43470880   -82021.93156959
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5307.99952855
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.98478610 eV

  energy without entropy =     -846.99638194  energy(sigma->0) =     -846.98865138


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.3147669E-02  (-0.4102702E-03)
 number of electron     559.9999792 magnetization 
 augmentation part       41.6838559 magnetization 

 Broyden mixing:
  rms(total) = 0.13208E-01    rms(broyden)= 0.13202E-01
  rms(prec ) = 0.17347E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5006
  3.1155  2.5409  1.1485  1.1485  1.1418  1.1418  0.8840  0.8840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45818.15021093
  -Hartree energ DENC   =    -77724.13527273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.56826928
  PAW double counting   =     82327.39935487   -81930.84996377
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5295.84929918
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.98793377 eV

  energy without entropy =     -846.99952961  energy(sigma->0) =     -846.99179905


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




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



 eigenvalue-minimisations  :  3093
 total energy-change (2. order) :-0.3705621E-02  (-0.2610114E-03)
 number of electron     559.9999792 magnetization 
 augmentation part       41.6827456 magnetization 

 Broyden mixing:
  rms(total) = 0.92367E-02    rms(broyden)= 0.92286E-02
  rms(prec ) = 0.12149E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6020
  3.5069  2.3850  2.3195  1.1207  1.1207  0.9138  1.0262  1.0126  1.0126

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45818.15021093
  -Hartree energ DENC   =    -77731.39726647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.59663654
  PAW double counting   =     82373.32117469   -81976.77176885
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5288.61939306
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.99163939 eV

  energy without entropy =     -847.00323523  energy(sigma->0) =     -846.99550467


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




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



 eigenvalue-minimisations  :  3048
 total energy-change (2. order) :-0.4799293E-02  (-0.1157868E-03)
 number of electron     559.9999792 magnetization 
 augmentation part       41.6813293 magnetization 

 Broyden mixing:
  rms(total) = 0.35603E-02    rms(broyden)= 0.35543E-02
  rms(prec ) = 0.53229E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7098
  4.7919  2.7778  2.4835  1.0743  1.0743  1.0886  1.0886  0.8848  0.9173  0.9173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45818.15021093
  -Hartree energ DENC   =    -77740.22943346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.62936805
  PAW double counting   =     82474.15273596   -82077.60909633
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5279.81899066
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.99643869 eV

  energy without entropy =     -847.00803452  energy(sigma->0) =     -847.00030397


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.2132846E-02  (-0.4264764E-04)
 number of electron     559.9999792 magnetization 
 augmentation part       41.6798004 magnetization 

 Broyden mixing:
  rms(total) = 0.35840E-02    rms(broyden)= 0.35825E-02
  rms(prec ) = 0.42504E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7004
  5.2838  2.8142  2.4724  0.9992  0.9992  1.1334  1.1334  1.0190  1.0190  0.8557
  0.9749

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45818.15021093
  -Hartree energ DENC   =    -77744.31899513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.63610742
  PAW double counting   =     82486.26485001   -82089.72585946
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5275.73365213
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.99857153 eV

  energy without entropy =     -847.01016737  energy(sigma->0) =     -847.00243681


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




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



 eigenvalue-minimisations  :  3084
 total energy-change (2. order) :-0.9966967E-03  (-0.1557771E-04)
 number of electron     559.9999792 magnetization 
 augmentation part       41.6798902 magnetization 

 Broyden mixing:
  rms(total) = 0.23100E-02    rms(broyden)= 0.23086E-02
  rms(prec ) = 0.27974E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7326
  5.6551  2.8171  2.4559  1.3599  1.3599  1.2857  1.0486  1.0486  0.8907  0.8907
  0.9896  0.9896

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45818.15021093
  -Hartree energ DENC   =    -77745.40822794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.63222234
  PAW double counting   =     82471.92367216   -82075.38548750
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5274.64072506
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.99956823 eV

  energy without entropy =     -847.01116407  energy(sigma->0) =     -847.00343351


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




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



 eigenvalue-minimisations  :  2355
 total energy-change (2. order) :-0.7471973E-03  (-0.2731008E-05)
 number of electron     559.9999792 magnetization 
 augmentation part       41.6801361 magnetization 

 Broyden mixing:
  rms(total) = 0.12612E-02    rms(broyden)= 0.12609E-02
  rms(prec ) = 0.16286E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8696
  6.9130  3.2249  2.5433  2.4478  0.9626  0.9626  1.1754  1.1754  0.8685  1.0308
  1.0308  0.9847  0.9847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45818.15021093
  -Hartree energ DENC   =    -77746.12960945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.62865230
  PAW double counting   =     82460.71194391   -82064.17456031
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5273.91571963
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.00031543 eV

  energy without entropy =     -847.01191126  energy(sigma->0) =     -847.00418071


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




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



 eigenvalue-minimisations  :  2607
 total energy-change (2. order) :-0.5151630E-03  (-0.3366918E-05)
 number of electron     559.9999792 magnetization 
 augmentation part       41.6804877 magnetization 

 Broyden mixing:
  rms(total) = 0.74317E-03    rms(broyden)= 0.74263E-03
  rms(prec ) = 0.88854E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8658
  7.0989  3.3975  2.6292  2.4749  1.2677  1.2677  0.9898  0.9898  1.0307  1.0307
  0.8809  0.8809  1.0910  1.0910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45818.15021093
  -Hartree energ DENC   =    -77746.79361022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.62573634
  PAW double counting   =     82454.35366777   -82057.81710043
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5273.24850180
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.00083059 eV

  energy without entropy =     -847.01242643  energy(sigma->0) =     -847.00469587


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




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



 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1025033E-03  (-0.3276141E-05)
 number of electron     559.9999792 magnetization 
 augmentation part       41.6802895 magnetization 

 Broyden mixing:
  rms(total) = 0.67533E-03    rms(broyden)= 0.67413E-03
  rms(prec ) = 0.74547E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8284
  7.3973  3.5565  2.8058  2.4740  1.2594  1.2594  0.9883  0.9883  1.1293  1.1293
  0.9374  0.8577  0.8577  0.8927  0.8927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45818.15021093
  -Hartree energ DENC   =    -77746.92805098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.62851901
  PAW double counting   =     82455.24361570   -82058.70679840
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5273.11719619
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.00093309 eV

  energy without entropy =     -847.01252893  energy(sigma->0) =     -847.00479837


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




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



 eigenvalue-minimisations  :  2013
 total energy-change (2. order) :-0.2982321E-04  (-0.3753605E-06)
 number of electron     559.9999792 magnetization 
 augmentation part       41.6804202 magnetization 

 Broyden mixing:
  rms(total) = 0.59076E-03    rms(broyden)= 0.59070E-03
  rms(prec ) = 0.63481E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8213
  7.4004  3.7297  2.8259  2.4630  1.4688  1.3223  1.3223  1.0515  1.0515  0.8523
  0.9015  0.9015  0.9730  0.9730  0.9516  0.9516

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45818.15021093
  -Hartree energ DENC   =    -77746.97677588
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.62821667
  PAW double counting   =     82454.64379164   -82058.10603659
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5273.06913650
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.00096292 eV

  energy without entropy =     -847.01255875  energy(sigma->0) =     -847.00482819


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




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



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.1761347E-04  (-0.1931487E-06)
 number of electron     559.9999792 magnetization 
 augmentation part       41.6804227 magnetization 

 Broyden mixing:
  rms(total) = 0.29520E-03    rms(broyden)= 0.29509E-03
  rms(prec ) = 0.32758E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9061
  7.9068  4.6299  2.9322  2.4825  2.1830  1.2768  1.2768  1.0009  1.0009  1.0251
  1.0251  0.8760  0.8760  1.0018  1.0018  0.9543  0.9543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45818.15021093
  -Hartree energ DENC   =    -77747.00828683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.62889648
  PAW double counting   =     82456.51861396   -82059.98035481
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5273.03882709
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.00098053 eV

  energy without entropy =     -847.01257637  energy(sigma->0) =     -847.00484581


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




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



 eigenvalue-minimisations  :  1977
 total energy-change (2. order) :-0.8310111E-05  (-0.1524239E-06)
 number of electron     559.9999792 magnetization 
 augmentation part       41.6804227 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45818.15021093
  -Hartree energ DENC   =    -77747.06344822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.62946367
  PAW double counting   =     82457.35818100   -82060.81961233
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5272.98455072
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.00098884 eV

  energy without entropy =     -847.01258468  energy(sigma->0) =     -847.00485412


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




 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 -90.3032       2 -90.2970       3 -90.2616       4 -89.9475       5 -90.0555
       6 -90.2160       7 -90.4337       8 -90.1754       9 -90.2368      10 -90.3146
      11 -89.9185      12 -90.4340      13 -90.2030      14 -90.3742      15 -90.4556
      16 -90.2769      17 -91.1805      18 -89.9636      19 -90.3941      20 -90.1871
      21 -90.4547      22 -90.2390      23 -90.1670      24 -90.5944      25 -89.9412
      26 -90.5845      27 -90.1806      28 -91.1815      29 -90.7647      30 -90.6774
      31 -90.5467      32 -75.4329      33 -76.3065      34 -76.1474      35 -76.0206
      36 -76.4483      37 -76.1195      38 -76.1387      39 -75.9437      40 -76.0562
      41 -76.2421      42 -76.0640      43 -75.7130      44 -76.1937      45 -76.3166
      46 -76.1917      47 -76.7352      48 -75.4626      49 -75.9600      50 -76.0980
      51 -76.1970      52 -76.4131      53 -76.2112      54 -76.1555      55 -76.2511
      56 -76.0431      57 -76.3651      58 -76.0430      59 -76.3880      60 -76.1144
      61 -76.0666      62 -76.4737      63 -75.4648      64 -76.5168      65 -76.1289
      66 -76.9235      67 -76.5033      68 -76.4274      69 -76.1118      70 -76.5738
      71 -76.0661      72 -76.3597      73 -76.0512      74 -76.5333      75 -76.2702
      76 -76.7907      77 -76.2884      78 -76.4071      79 -75.4919      80 -76.1080
      81 -76.0831      82 -76.4777      83 -76.4847      84 -76.2428      85 -76.1551
      86 -76.9299      87 -76.0411      88 -76.5218      89 -76.0330      90 -76.4823
      91 -76.1741      92 -76.1897      93 -76.1853      94 -76.4677      95 -76.5291
      96 -76.5945      97 -76.2589      98 -76.3918      99 -76.1460     100 -76.2041
     101 -74.8120     102 -38.9206     103 -40.6576     104 -38.9564     105 -40.6062
     106 -38.9380     107 -40.7090     108 -38.9673     109 -40.6873     110 -40.5005
     111 -40.3210     112 -40.5334     113 -40.2914     114 -40.2112     115 -40.4344
     116 -39.4847     117 -38.4545
 
 
 
 E-fermi :  -1.3189     XC(G=0):  -6.1532     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4335      2.00000
      2     -21.8743      2.00000
      3     -21.8595      2.00000
      4     -21.7043      2.00000
      5     -21.6238      2.00000
      6     -21.6023      2.00000
      7     -21.5558      2.00000
      8     -21.4760      2.00000
      9     -21.4265      2.00000
     10     -21.4071      2.00000
     11     -21.3839      2.00000
     12     -21.3567      2.00000
     13     -21.3012      2.00000
     14     -21.2339      2.00000
     15     -21.1242      2.00000
     16     -21.1004      2.00000
     17     -21.0919      2.00000
     18     -21.0767      2.00000
     19     -21.0161      2.00000
     20     -20.9941      2.00000
     21     -20.9539      2.00000
     22     -20.8735      2.00000
     23     -20.8620      2.00000
     24     -20.7824      2.00000
     25     -20.7710      2.00000
     26     -20.6909      2.00000
     27     -20.6363      2.00000
     28     -20.5653      2.00000
     29     -20.5400      2.00000
     30     -20.5039      2.00000
     31     -20.4150      2.00000
     32     -20.3843      2.00000
     33     -20.3620      2.00000
     34     -20.3275      2.00000
     35     -20.3069      2.00000
     36     -20.2965      2.00000
     37     -20.2917      2.00000
     38     -20.2377      2.00000
     39     -20.2105      2.00000
     40     -20.1468      2.00000
     41     -20.1437      2.00000
     42     -20.1300      2.00000
     43     -20.1200      2.00000
     44     -20.0805      2.00000
     45     -20.0677      2.00000
     46     -20.0444      2.00000
     47     -19.9981      2.00000
     48     -19.9746      2.00000
     49     -19.9629      2.00000
     50     -19.9464      2.00000
     51     -19.9043      2.00000
     52     -19.8848      2.00000
     53     -19.8800      2.00000
     54     -19.8558      2.00000
     55     -19.8497      2.00000
     56     -19.8103      2.00000
     57     -19.8031      2.00000
     58     -19.7767      2.00000
     59     -19.7605      2.00000
     60     -19.7341      2.00000
     61     -19.7271      2.00000
     62     -19.6970      2.00000
     63     -19.6908      2.00000
     64     -19.6770      2.00000
     65     -19.6545      2.00000
     66     -19.6484      2.00000
     67     -19.5726      2.00000
     68     -19.5411      2.00000
     69     -19.5192      2.00000
     70     -19.5011      2.00000
     71     -11.7162      2.00000
     72     -11.2776      2.00000
     73     -11.1574      2.00000
     74     -10.9672      2.00000
     75     -10.9351      2.00000
     76     -10.9077      2.00000
     77     -10.8635      2.00000
     78     -10.7775      2.00000
     79     -10.7672      2.00000
     80     -10.7375      2.00000
     81     -10.4908      2.00000
     82     -10.0870      2.00000
     83     -10.0031      2.00000
     84      -9.9696      2.00000
     85      -9.9678      2.00000
     86      -9.9462      2.00000
     87      -9.9339      2.00000
     88      -9.8641      2.00000
     89      -9.8591      2.00000
     90      -9.7111      2.00000
     91      -9.6512      2.00000
     92      -9.5170      2.00000
     93      -9.1358      2.00000
     94      -9.0606      2.00000
     95      -8.9557      2.00000
     96      -8.9292      2.00000
     97      -8.8588      2.00000
     98      -8.8157      2.00000
     99      -8.7839      2.00000
    100      -8.7378      2.00000
    101      -8.7240      2.00000
    102      -8.6022      2.00000
    103      -8.5920      2.00000
    104      -8.5034      2.00000
    105      -8.4506      2.00000
    106      -8.3722      2.00000
    107      -8.2886      2.00000
    108      -8.2428      2.00000
    109      -8.1451      2.00000
    110      -8.1179      2.00000
    111      -8.1138      2.00000
    112      -8.0391      2.00000
    113      -8.0216      2.00000
    114      -7.9916      2.00000
    115      -7.9773      2.00000
    116      -7.9652      2.00000
    117      -7.9432      2.00000
    118      -7.9068      2.00000
    119      -7.8905      2.00000
    120      -7.8830      2.00000
    121      -7.8627      2.00000
    122      -7.8347      2.00000
    123      -7.8072      2.00000
    124      -7.7813      2.00000
    125      -7.7317      2.00000
    126      -7.6925      2.00000
    127      -7.6812      2.00000
    128      -7.6398      2.00000
    129      -7.6028      2.00000
    130      -7.5763      2.00000
    131      -7.5441      2.00000
    132      -7.5271      2.00000
    133      -7.4791      2.00000
    134      -7.4720      2.00000
    135      -7.4388      2.00000
    136      -7.4174      2.00000
    137      -7.3637      2.00000
    138      -7.2741      2.00000
    139      -7.2430      2.00000
    140      -7.1421      2.00000
    141      -6.9335      2.00000
    142      -6.6618      2.00000
    143      -6.2169      2.00000
    144      -6.0056      2.00000
    145      -5.8940      2.00000
    146      -5.8007      2.00000
    147      -5.7479      2.00000
    148      -5.7102      2.00000
    149      -5.6814      2.00000
    150      -5.6644      2.00000
    151      -5.6234      2.00000
    152      -5.6084      2.00000
    153      -5.5573      2.00000
    154      -5.5105      2.00000
    155      -5.4929      2.00000
    156      -5.4698      2.00000
    157      -5.4477      2.00000
    158      -5.4392      2.00000
    159      -5.3880      2.00000
    160      -5.3751      2.00000
    161      -5.3687      2.00000
    162      -5.3583      2.00000
    163      -5.3419      2.00000
    164      -5.2993      2.00000
    165      -5.2382      2.00000
    166      -5.2351      2.00000
    167      -5.2031      2.00000
    168      -5.1690      2.00000
    169      -5.0934      2.00000
    170      -5.0585      2.00000
    171      -5.0345      2.00000
    172      -5.0312      2.00000
    173      -5.0137      2.00000
    174      -4.9917      2.00000
    175      -4.9692      2.00000
    176      -4.9324      2.00000
    177      -4.9142      2.00000
    178      -4.8944      2.00000
    179      -4.8609      2.00000
    180      -4.8473      2.00000
    181      -4.8266      2.00000
    182      -4.8175      2.00000
    183      -4.7942      2.00000
    184      -4.7606      2.00000
    185      -4.7273      2.00000
    186      -4.7254      2.00000
    187      -4.6975      2.00000
    188      -4.6899      2.00000
    189      -4.6814      2.00000
    190      -4.6357      2.00000
    191      -4.6072      2.00000
    192      -4.5966      2.00000
    193      -4.5838      2.00000
    194      -4.5687      2.00000
    195      -4.5201      2.00000
    196      -4.5076      2.00000
    197      -4.4836      2.00000
    198      -4.4684      2.00000
    199      -4.4404      2.00000
    200      -4.4038      2.00000
    201      -4.3928      2.00000
    202      -4.3775      2.00000
    203      -4.3509      2.00000
    204      -4.3286      2.00000
    205      -4.3157      2.00000
    206      -4.2844      2.00000
    207      -4.2723      2.00000
    208      -4.2462      2.00000
    209      -4.2438      2.00000
    210      -4.2107      2.00000
    211      -4.1788      2.00000
    212      -4.1440      2.00000
    213      -4.1227      2.00000
    214      -4.1091      2.00000
    215      -4.0841      2.00000
    216      -4.0435      2.00000
    217      -4.0140      2.00000
    218      -3.9689      2.00000
    219      -3.9473      2.00000
    220      -3.9253      2.00000
    221      -3.9119      2.00000
    222      -3.8953      2.00000
    223      -3.8621      2.00000
    224      -3.8461      2.00000
    225      -3.8319      2.00000
    226      -3.8171      2.00000
    227      -3.7956      2.00000
    228      -3.7702      2.00000
    229      -3.7408      2.00000
    230      -3.7266      2.00000
    231      -3.7088      2.00000
    232      -3.6922      2.00000
    233      -3.6555      2.00000
    234      -3.6507      2.00000
    235      -3.6086      2.00000
    236      -3.5915      2.00000
    237      -3.5690      2.00000
    238      -3.5551      2.00000
    239      -3.5311      2.00000
    240      -3.4945      2.00000
    241      -3.4721      2.00000
    242      -3.4541      2.00000
    243      -3.4234      2.00000
    244      -3.4007      2.00000
    245      -3.3867      2.00000
    246      -3.3685      2.00000
    247      -3.3398      2.00000
    248      -3.3103      2.00000
    249      -3.2889      2.00000
    250      -3.2733      2.00000
    251      -3.2402      2.00000
    252      -3.2169      2.00000
    253      -3.1969      2.00000
    254      -3.1829      2.00000
    255      -3.1715      2.00000
    256      -3.1457      2.00000
    257      -3.1222      2.00000
    258      -3.1059      2.00000
    259      -3.0927      2.00000
    260      -3.0747      2.00000
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    262      -3.0289      2.00000
    263      -3.0281      2.00000
    264      -3.0037      2.00000
    265      -2.9872      2.00000
    266      -2.9641      2.00000
    267      -2.9573      2.00000
    268      -2.9453      2.00000
    269      -2.8664      2.00000
    270      -2.8387      2.00000
    271      -2.8054      2.00000
    272      -2.7522      2.00000
    273      -2.7186      2.00000
    274      -2.6888      2.00000
    275      -2.6541      2.00000
    276      -2.5560      2.00000
    277      -2.4972      2.00000
    278      -2.4661      2.00000
    279      -2.4196      2.00000
    280      -1.4872      1.99997
    281       2.5541     -0.00000
    282       3.1396     -0.00000
    283       3.6267     -0.00000
    284       3.9812     -0.00000
    285       4.3844      0.00000
    286       4.4668      0.00000
    287       4.4962      0.00000
    288       4.5773      0.00000
    289       4.6134      0.00000
    290       4.7740      0.00000
    291       4.8465      0.00000
    292       5.0415      0.00000
    293       5.1656      0.00000
    294       5.1980      0.00000
    295       5.2403      0.00000
    296       5.2895      0.00000
    297       5.3503      0.00000
    298       5.3728      0.00000
    299       5.4150      0.00000
    300       5.4838      0.00000
    301       5.5784      0.00000
    302       5.6361      0.00000
    303       5.7069      0.00000
    304       5.7247      0.00000
    305       5.8556      0.00000
    306       5.9078      0.00000
    307       5.9681      0.00000
    308       6.0265      0.00000
    309       6.0663      0.00000
    310       6.1161      0.00000
    311       6.1883      0.00000
    312       6.2251      0.00000
    313       6.2526      0.00000
    314       6.2761      0.00000
    315       6.3334      0.00000
    316       6.3460      0.00000
    317       6.3775      0.00000
    318       6.4097      0.00000
    319       6.4406      0.00000
    320       6.5045      0.00000
    321       6.5371      0.00000
    322       6.5507      0.00000
    323       6.5780      0.00000
    324       6.5818      0.00000
    325       6.6382      0.00000
    326       6.6524      0.00000
    327       6.6632      0.00000
    328       6.7529      0.00000
    329       6.7666      0.00000
    330       6.8022      0.00000
    331       6.8247      0.00000
    332       6.8360      0.00000
    333       6.8567      0.00000
    334       6.8759      0.00000
    335       6.8996      0.00000
    336       6.9271      0.00000
    337       6.9858      0.00000
    338       7.0078      0.00000
    339       7.0593      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4155      2.00000
      2     -21.9463      2.00000
      3     -21.7991      2.00000
      4     -21.6909      2.00000
      5     -21.6371      2.00000
      6     -21.5833      2.00000
      7     -21.5444      2.00000
      8     -21.4959      2.00000
      9     -21.4272      2.00000
     10     -21.3797      2.00000
     11     -21.3500      2.00000
     12     -21.3073      2.00000
     13     -21.2883      2.00000
     14     -21.2842      2.00000
     15     -21.2567      2.00000
     16     -21.2319      2.00000
     17     -21.1875      2.00000
     18     -21.1681      2.00000
     19     -20.9584      2.00000
     20     -20.9434      2.00000
     21     -20.8339      2.00000
     22     -20.8234      2.00000
     23     -20.7806      2.00000
     24     -20.7649      2.00000
     25     -20.6896      2.00000
     26     -20.6750      2.00000
     27     -20.6377      2.00000
     28     -20.5996      2.00000
     29     -20.5812      2.00000
     30     -20.5052      2.00000
     31     -20.4334      2.00000
     32     -20.4122      2.00000
     33     -20.3528      2.00000
     34     -20.3090      2.00000
     35     -20.2878      2.00000
     36     -20.2618      2.00000
     37     -20.2366      2.00000
     38     -20.2241      2.00000
     39     -20.2009      2.00000
     40     -20.1987      2.00000
     41     -20.1753      2.00000
     42     -20.1224      2.00000
     43     -20.0925      2.00000
     44     -20.0772      2.00000
     45     -20.0372      2.00000
     46     -20.0254      2.00000
     47     -20.0091      2.00000
     48     -19.9829      2.00000
     49     -19.9699      2.00000
     50     -19.9566      2.00000
     51     -19.9142      2.00000
     52     -19.8945      2.00000
     53     -19.8796      2.00000
     54     -19.8709      2.00000
     55     -19.8493      2.00000
     56     -19.8188      2.00000
     57     -19.8107      2.00000
     58     -19.7697      2.00000
     59     -19.7559      2.00000
     60     -19.7448      2.00000
     61     -19.7320      2.00000
     62     -19.7265      2.00000
     63     -19.7206      2.00000
     64     -19.6962      2.00000
     65     -19.6648      2.00000
     66     -19.6438      2.00000
     67     -19.5635      2.00000
     68     -19.5398      2.00000
     69     -19.5194      2.00000
     70     -19.5009      2.00000
     71     -11.5010      2.00000
     72     -11.3826      2.00000
     73     -11.1921      2.00000
     74     -11.0557      2.00000
     75     -10.9915      2.00000
     76     -10.8903      2.00000
     77     -10.6979      2.00000
     78     -10.6439      2.00000
     79     -10.6005      2.00000
     80     -10.5801      2.00000
     81     -10.5693      2.00000
     82     -10.5109      2.00000
     83     -10.4262      2.00000
     84     -10.3361      2.00000
     85      -9.9956      2.00000
     86      -9.9538      2.00000
     87      -9.8678      2.00000
     88      -9.7637      2.00000
     89      -9.6316      2.00000
     90      -9.3205      2.00000
     91      -9.2596      2.00000
     92      -9.2158      2.00000
     93      -9.1840      2.00000
     94      -9.1606      2.00000
     95      -9.1364      2.00000
     96      -9.1082      2.00000
     97      -9.0639      2.00000
     98      -8.9331      2.00000
     99      -8.7764      2.00000
    100      -8.7523      2.00000
    101      -8.7303      2.00000
    102      -8.6678      2.00000
    103      -8.5557      2.00000
    104      -8.5288      2.00000
    105      -8.4699      2.00000
    106      -8.3476      2.00000
    107      -8.2506      2.00000
    108      -8.2335      2.00000
    109      -8.1412      2.00000
    110      -8.0936      2.00000
    111      -8.0514      2.00000
    112      -8.0279      2.00000
    113      -8.0236      2.00000
    114      -8.0069      2.00000
    115      -7.9906      2.00000
    116      -7.9516      2.00000
    117      -7.9244      2.00000
    118      -7.9075      2.00000
    119      -7.8730      2.00000
    120      -7.8599      2.00000
    121      -7.8287      2.00000
    122      -7.7993      2.00000
    123      -7.7709      2.00000
    124      -7.7408      2.00000
    125      -7.7315      2.00000
    126      -7.7104      2.00000
    127      -7.6953      2.00000
    128      -7.6596      2.00000
    129      -7.6381      2.00000
    130      -7.5878      2.00000
    131      -7.5611      2.00000
    132      -7.5329      2.00000
    133      -7.5027      2.00000
    134      -7.4873      2.00000
    135      -7.4530      2.00000
    136      -7.4279      2.00000
    137      -7.4072      2.00000
    138      -7.3299      2.00000
    139      -7.1943      2.00000
    140      -7.1301      2.00000
    141      -6.9208      2.00000
    142      -6.6998      2.00000
    143      -6.1412      2.00000
    144      -6.0111      2.00000
    145      -5.9012      2.00000
    146      -5.8071      2.00000
    147      -5.7523      2.00000
    148      -5.7214      2.00000
    149      -5.6955      2.00000
    150      -5.6771      2.00000
    151      -5.6363      2.00000
    152      -5.6150      2.00000
    153      -5.5587      2.00000
    154      -5.5250      2.00000
    155      -5.5111      2.00000
    156      -5.4595      2.00000
    157      -5.4275      2.00000
    158      -5.3809      2.00000
    159      -5.3494      2.00000
    160      -5.3403      2.00000
    161      -5.3236      2.00000
    162      -5.3023      2.00000
    163      -5.2759      2.00000
    164      -5.2453      2.00000
    165      -5.2363      2.00000
    166      -5.1973      2.00000
    167      -5.1819      2.00000
    168      -5.1609      2.00000
    169      -5.1269      2.00000
    170      -5.1160      2.00000
    171      -5.1123      2.00000
    172      -5.0660      2.00000
    173      -5.0496      2.00000
    174      -5.0422      2.00000
    175      -4.9981      2.00000
    176      -4.9862      2.00000
    177      -4.9694      2.00000
    178      -4.9409      2.00000
    179      -4.9217      2.00000
    180      -4.8756      2.00000
    181      -4.8371      2.00000
    182      -4.8139      2.00000
    183      -4.7759      2.00000
    184      -4.7545      2.00000
    185      -4.7361      2.00000
    186      -4.7077      2.00000
    187      -4.6801      2.00000
    188      -4.6725      2.00000
    189      -4.6328      2.00000
    190      -4.6161      2.00000
    191      -4.5955      2.00000
    192      -4.5805      2.00000
    193      -4.5287      2.00000
    194      -4.5182      2.00000
    195      -4.5054      2.00000
    196      -4.4788      2.00000
    197      -4.4745      2.00000
    198      -4.4522      2.00000
    199      -4.4304      2.00000
    200      -4.4275      2.00000
    201      -4.3745      2.00000
    202      -4.3620      2.00000
    203      -4.3376      2.00000
    204      -4.3111      2.00000
    205      -4.2913      2.00000
    206      -4.2685      2.00000
    207      -4.2558      2.00000
    208      -4.2295      2.00000
    209      -4.2262      2.00000
    210      -4.2067      2.00000
    211      -4.1620      2.00000
    212      -4.1483      2.00000
    213      -4.1164      2.00000
    214      -4.0961      2.00000
    215      -4.0818      2.00000
    216      -4.0647      2.00000
    217      -4.0592      2.00000
    218      -4.0446      2.00000
    219      -3.9843      2.00000
    220      -3.9477      2.00000
    221      -3.9073      2.00000
    222      -3.8727      2.00000
    223      -3.8557      2.00000
    224      -3.8479      2.00000
    225      -3.8302      2.00000
    226      -3.8161      2.00000
    227      -3.8131      2.00000
    228      -3.8008      2.00000
    229      -3.7738      2.00000
    230      -3.7276      2.00000
    231      -3.7232      2.00000
    232      -3.7169      2.00000
    233      -3.6703      2.00000
    234      -3.6556      2.00000
    235      -3.6473      2.00000
    236      -3.6193      2.00000
    237      -3.5958      2.00000
    238      -3.5640      2.00000
    239      -3.5351      2.00000
    240      -3.5063      2.00000
    241      -3.4847      2.00000
    242      -3.4368      2.00000
    243      -3.4210      2.00000
    244      -3.3745      2.00000
    245      -3.3544      2.00000
    246      -3.3436      2.00000
    247      -3.3257      2.00000
    248      -3.3007      2.00000
    249      -3.2940      2.00000
    250      -3.2765      2.00000
    251      -3.2563      2.00000
    252      -3.2175      2.00000
    253      -3.1905      2.00000
    254      -3.1632      2.00000
    255      -3.1344      2.00000
    256      -3.1254      2.00000
    257      -3.1201      2.00000
    258      -3.1069      2.00000
    259      -3.0760      2.00000
    260      -3.0739      2.00000
    261      -3.0571      2.00000
    262      -3.0332      2.00000
    263      -3.0165      2.00000
    264      -2.9942      2.00000
    265      -2.9798      2.00000
    266      -2.9728      2.00000
    267      -2.9417      2.00000
    268      -2.9244      2.00000
    269      -2.8787      2.00000
    270      -2.8734      2.00000
    271      -2.8064      2.00000
    272      -2.7905      2.00000
    273      -2.7336      2.00000
    274      -2.6542      2.00000
    275      -2.6275      2.00000
    276      -2.5791      2.00000
    277      -2.5100      2.00000
    278      -2.4724      2.00000
    279      -2.4601      2.00000
    280      -1.4871      1.99961
    281       2.8569     -0.00000
    282       3.5415     -0.00000
    283       3.6604     -0.00000
    284       3.7056     -0.00000
    285       3.9819     -0.00000
    286       4.1652      0.00000
    287       4.3437      0.00000
    288       4.7473      0.00000
    289       4.7610      0.00000
    290       4.7831      0.00000
    291       4.8258      0.00000
    292       4.8511      0.00000
    293       4.9270      0.00000
    294       5.0612      0.00000
    295       5.1493      0.00000
    296       5.2671      0.00000
    297       5.3527      0.00000
    298       5.4377      0.00000
    299       5.5569      0.00000
    300       5.6287      0.00000
    301       5.6738      0.00000
    302       5.7095      0.00000
    303       5.7677      0.00000
    304       5.7837      0.00000
    305       5.8060      0.00000
    306       5.8870      0.00000
    307       6.0099      0.00000
    308       6.0797      0.00000
    309       6.0960      0.00000
    310       6.1270      0.00000
    311       6.1501      0.00000
    312       6.1802      0.00000
    313       6.2605      0.00000
    314       6.2801      0.00000
    315       6.3107      0.00000
    316       6.3564      0.00000
    317       6.4161      0.00000
    318       6.4367      0.00000
    319       6.5128      0.00000
    320       6.5276      0.00000
    321       6.5517      0.00000
    322       6.6059      0.00000
    323       6.6190      0.00000
    324       6.6580      0.00000
    325       6.6657      0.00000
    326       6.7189      0.00000
    327       6.7409      0.00000
    328       6.7573      0.00000
    329       6.7909      0.00000
    330       6.8053      0.00000
    331       6.8346      0.00000
    332       6.8580      0.00000
    333       6.8743      0.00000
    334       6.9052      0.00000
    335       6.9258      0.00000
    336       6.9411      0.00000
    337       6.9649      0.00000
    338       7.0067      0.00000
    339       7.0311      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.4224      2.00000
      2     -21.8727      2.00000
      3     -21.8153      2.00000
      4     -21.7389      2.00000
      5     -21.6811      2.00000
      6     -21.5700      2.00000
      7     -21.5428      2.00000
      8     -21.4847      2.00000
      9     -21.4443      2.00000
     10     -21.3587      2.00000
     11     -21.3540      2.00000
     12     -21.3311      2.00000
     13     -21.2847      2.00000
     14     -21.2667      2.00000
     15     -21.2524      2.00000
     16     -21.2262      2.00000
     17     -21.1999      2.00000
     18     -21.0646      2.00000
     19     -20.9764      2.00000
     20     -20.9480      2.00000
     21     -20.8885      2.00000
     22     -20.8732      2.00000
     23     -20.7878      2.00000
     24     -20.7451      2.00000
     25     -20.7044      2.00000
     26     -20.6900      2.00000
     27     -20.6183      2.00000
     28     -20.5759      2.00000
     29     -20.5686      2.00000
     30     -20.5339      2.00000
     31     -20.4573      2.00000
     32     -20.3873      2.00000
     33     -20.3625      2.00000
     34     -20.3069      2.00000
     35     -20.2939      2.00000
     36     -20.2668      2.00000
     37     -20.2326      2.00000
     38     -20.2283      2.00000
     39     -20.2079      2.00000
     40     -20.2000      2.00000
     41     -20.1594      2.00000
     42     -20.1143      2.00000
     43     -20.0886      2.00000
     44     -20.0443      2.00000
     45     -20.0381      2.00000
     46     -20.0248      2.00000
     47     -19.9990      2.00000
     48     -19.9743      2.00000
     49     -19.9415      2.00000
     50     -19.9167      2.00000
     51     -19.9037      2.00000
     52     -19.8892      2.00000
     53     -19.8831      2.00000
     54     -19.8674      2.00000
     55     -19.8455      2.00000
     56     -19.8437      2.00000
     57     -19.8232      2.00000
     58     -19.7853      2.00000
     59     -19.7724      2.00000
     60     -19.7671      2.00000
     61     -19.7607      2.00000
     62     -19.7422      2.00000
     63     -19.6831      2.00000
     64     -19.6600      2.00000
     65     -19.6459      2.00000
     66     -19.6234      2.00000
     67     -19.6143      2.00000
     68     -19.5852      2.00000
     69     -19.5160      2.00000
     70     -19.4932      2.00000
     71     -11.5325      2.00000
     72     -11.4337      2.00000
     73     -11.2014      2.00000
     74     -11.0482      2.00000
     75     -10.8703      2.00000
     76     -10.8507      2.00000
     77     -10.7319      2.00000
     78     -10.6627      2.00000
     79     -10.5962      2.00000
     80     -10.5237      2.00000
     81     -10.5134      2.00000
     82     -10.4947      2.00000
     83     -10.4637      2.00000
     84     -10.4471      2.00000
     85      -9.9857      2.00000
     86      -9.9425      2.00000
     87      -9.9129      2.00000
     88      -9.8342      2.00000
     89      -9.4099      2.00000
     90      -9.3287      2.00000
     91      -9.3103      2.00000
     92      -9.2538      2.00000
     93      -9.2103      2.00000
     94      -9.1794      2.00000
     95      -9.1239      2.00000
     96      -9.1007      2.00000
     97      -9.0771      2.00000
     98      -8.8928      2.00000
     99      -8.8370      2.00000
    100      -8.6594      2.00000
    101      -8.6069      2.00000
    102      -8.5504      2.00000
    103      -8.4530      2.00000
    104      -8.4456      2.00000
    105      -8.4220      2.00000
    106      -8.3917      2.00000
    107      -8.3590      2.00000
    108      -8.3513      2.00000
    109      -8.3050      2.00000
    110      -8.2185      2.00000
    111      -8.1592      2.00000
    112      -8.1248      2.00000
    113      -8.0623      2.00000
    114      -8.0156      2.00000
    115      -7.9829      2.00000
    116      -7.9537      2.00000
    117      -7.9208      2.00000
    118      -7.8745      2.00000
    119      -7.8495      2.00000
    120      -7.8215      2.00000
    121      -7.8128      2.00000
    122      -7.7936      2.00000
    123      -7.7650      2.00000
    124      -7.7448      2.00000
    125      -7.7215      2.00000
    126      -7.7157      2.00000
    127      -7.6782      2.00000
    128      -7.6458      2.00000
    129      -7.6123      2.00000
    130      -7.6020      2.00000
    131      -7.5802      2.00000
    132      -7.5425      2.00000
    133      -7.5134      2.00000
    134      -7.4924      2.00000
    135      -7.4799      2.00000
    136      -7.3835      2.00000
    137      -7.3648      2.00000
    138      -7.3503      2.00000
    139      -7.2323      2.00000
    140      -7.1346      2.00000
    141      -6.9461      2.00000
    142      -6.6563      2.00000
    143      -6.1667      2.00000
    144      -6.0284      2.00000
    145      -5.8822      2.00000
    146      -5.8648      2.00000
    147      -5.7387      2.00000
    148      -5.6624      2.00000
    149      -5.6437      2.00000
    150      -5.5926      2.00000
    151      -5.5820      2.00000
    152      -5.5616      2.00000
    153      -5.5470      2.00000
    154      -5.5351      2.00000
    155      -5.4977      2.00000
    156      -5.4560      2.00000
    157      -5.4400      2.00000
    158      -5.4159      2.00000
    159      -5.3978      2.00000
    160      -5.3737      2.00000
    161      -5.3408      2.00000
    162      -5.3111      2.00000
    163      -5.2952      2.00000
    164      -5.2386      2.00000
    165      -5.1995      2.00000
    166      -5.1685      2.00000
    167      -5.1656      2.00000
    168      -5.1457      2.00000
    169      -5.1225      2.00000
    170      -5.0981      2.00000
    171      -5.0729      2.00000
    172      -5.0594      2.00000
    173      -5.0343      2.00000
    174      -5.0144      2.00000
    175      -4.9834      2.00000
    176      -4.9563      2.00000
    177      -4.9379      2.00000
    178      -4.9193      2.00000
    179      -4.8953      2.00000
    180      -4.8563      2.00000
    181      -4.8374      2.00000
    182      -4.8090      2.00000
    183      -4.8003      2.00000
    184      -4.7692      2.00000
    185      -4.7609      2.00000
    186      -4.7420      2.00000
    187      -4.7205      2.00000
    188      -4.6845      2.00000
    189      -4.6728      2.00000
    190      -4.6383      2.00000
    191      -4.6341      2.00000
    192      -4.6042      2.00000
    193      -4.5811      2.00000
    194      -4.5601      2.00000
    195      -4.5299      2.00000
    196      -4.5119      2.00000
    197      -4.4796      2.00000
    198      -4.4479      2.00000
    199      -4.4209      2.00000
    200      -4.3970      2.00000
    201      -4.3739      2.00000
    202      -4.3461      2.00000
    203      -4.3352      2.00000
    204      -4.3057      2.00000
    205      -4.2784      2.00000
    206      -4.2524      2.00000
    207      -4.2320      2.00000
    208      -4.2108      2.00000
    209      -4.1905      2.00000
    210      -4.1585      2.00000
    211      -4.1470      2.00000
    212      -4.1271      2.00000
    213      -4.1198      2.00000
    214      -4.0886      2.00000
    215      -4.0618      2.00000
    216      -4.0541      2.00000
    217      -4.0317      2.00000
    218      -4.0083      2.00000
    219      -4.0001      2.00000
    220      -3.9798      2.00000
    221      -3.9732      2.00000
    222      -3.9331      2.00000
    223      -3.9206      2.00000
    224      -3.9019      2.00000
    225      -3.8750      2.00000
    226      -3.8431      2.00000
    227      -3.8082      2.00000
    228      -3.7910      2.00000
    229      -3.7441      2.00000
    230      -3.7165      2.00000
    231      -3.6986      2.00000
    232      -3.6889      2.00000
    233      -3.6771      2.00000
    234      -3.6606      2.00000
    235      -3.6165      2.00000
    236      -3.5936      2.00000
    237      -3.5854      2.00000
    238      -3.5663      2.00000
    239      -3.4903      2.00000
    240      -3.4725      2.00000
    241      -3.4561      2.00000
    242      -3.4313      2.00000
    243      -3.4149      2.00000
    244      -3.3989      2.00000
    245      -3.3979      2.00000
    246      -3.3362      2.00000
    247      -3.3085      2.00000
    248      -3.2926      2.00000
    249      -3.2745      2.00000
    250      -3.2583      2.00000
    251      -3.2428      2.00000
    252      -3.2212      2.00000
    253      -3.2092      2.00000
    254      -3.1860      2.00000
    255      -3.1677      2.00000
    256      -3.1416      2.00000
    257      -3.1279      2.00000
    258      -3.1133      2.00000
    259      -3.1083      2.00000
    260      -3.0952      2.00000
    261      -3.0686      2.00000
    262      -3.0480      2.00000
    263      -3.0312      2.00000
    264      -2.9879      2.00000
    265      -2.9683      2.00000
    266      -2.9497      2.00000
    267      -2.9414      2.00000
    268      -2.9145      2.00000
    269      -2.8948      2.00000
    270      -2.8736      2.00000
    271      -2.8567      2.00000
    272      -2.7726      2.00000
    273      -2.7115      2.00000
    274      -2.6725      2.00000
    275      -2.6183      2.00000
    276      -2.6076      2.00000
    277      -2.4981      2.00000
    278      -2.4754      2.00000
    279      -2.4412      2.00000
    280      -1.4875      2.00054
    281       3.0402     -0.00000
    282       3.2824     -0.00000
    283       3.6280     -0.00000
    284       3.6746     -0.00000
    285       4.0807      0.00000
    286       4.1068      0.00000
    287       4.4023      0.00000
    288       4.6043      0.00000
    289       4.7529      0.00000
    290       4.7810      0.00000
    291       4.8041      0.00000
    292       4.8331      0.00000
    293       5.0677      0.00000
    294       5.1229      0.00000
    295       5.2403      0.00000
    296       5.2948      0.00000
    297       5.3789      0.00000
    298       5.4565      0.00000
    299       5.5112      0.00000
    300       5.5876      0.00000
    301       5.6573      0.00000
    302       5.6652      0.00000
    303       5.7401      0.00000
    304       5.7858      0.00000
    305       5.8887      0.00000
    306       5.9068      0.00000
    307       5.9393      0.00000
    308       5.9960      0.00000
    309       6.0295      0.00000
    310       6.1111      0.00000
    311       6.1563      0.00000
    312       6.2366      0.00000
    313       6.2697      0.00000
    314       6.3105      0.00000
    315       6.3733      0.00000
    316       6.3969      0.00000
    317       6.4187      0.00000
    318       6.4602      0.00000
    319       6.4771      0.00000
    320       6.4818      0.00000
    321       6.5276      0.00000
    322       6.5352      0.00000
    323       6.6092      0.00000
    324       6.6365      0.00000
    325       6.6506      0.00000
    326       6.6950      0.00000
    327       6.7224      0.00000
    328       6.7444      0.00000
    329       6.7775      0.00000
    330       6.7968      0.00000
    331       6.8092      0.00000
    332       6.8426      0.00000
    333       6.8527      0.00000
    334       6.9257      0.00000
    335       6.9408      0.00000
    336       6.9686      0.00000
    337       6.9894      0.00000
    338       7.0498      0.00000
    339       7.0757      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.4057      2.00000
      2     -21.9134      2.00000
      3     -21.7551      2.00000
      4     -21.7248      2.00000
      5     -21.6682      2.00000
      6     -21.6076      2.00000
      7     -21.5540      2.00000
      8     -21.4972      2.00000
      9     -21.4680      2.00000
     10     -21.4322      2.00000
     11     -21.3774      2.00000
     12     -21.3576      2.00000
     13     -21.2928      2.00000
     14     -21.2668      2.00000
     15     -21.2015      2.00000
     16     -21.1733      2.00000
     17     -21.1424      2.00000
     18     -21.0682      2.00000
     19     -21.0490      2.00000
     20     -20.9422      2.00000
     21     -20.9180      2.00000
     22     -20.9029      2.00000
     23     -20.7992      2.00000
     24     -20.7451      2.00000
     25     -20.6969      2.00000
     26     -20.6578      2.00000
     27     -20.6230      2.00000
     28     -20.5414      2.00000
     29     -20.5026      2.00000
     30     -20.4594      2.00000
     31     -20.4174      2.00000
     32     -20.3940      2.00000
     33     -20.3794      2.00000
     34     -20.3476      2.00000
     35     -20.3009      2.00000
     36     -20.2749      2.00000
     37     -20.2435      2.00000
     38     -20.1933      2.00000
     39     -20.1674      2.00000
     40     -20.1240      2.00000
     41     -20.1042      2.00000
     42     -20.0988      2.00000
     43     -20.0911      2.00000
     44     -20.0714      2.00000
     45     -20.0561      2.00000
     46     -20.0431      2.00000
     47     -20.0262      2.00000
     48     -19.9921      2.00000
     49     -19.9734      2.00000
     50     -19.9394      2.00000
     51     -19.9189      2.00000
     52     -19.8992      2.00000
     53     -19.8882      2.00000
     54     -19.8699      2.00000
     55     -19.8508      2.00000
     56     -19.8369      2.00000
     57     -19.8270      2.00000
     58     -19.7924      2.00000
     59     -19.7727      2.00000
     60     -19.7584      2.00000
     61     -19.7472      2.00000
     62     -19.7389      2.00000
     63     -19.7344      2.00000
     64     -19.7179      2.00000
     65     -19.6333      2.00000
     66     -19.6144      2.00000
     67     -19.6080      2.00000
     68     -19.5830      2.00000
     69     -19.5161      2.00000
     70     -19.4922      2.00000
     71     -11.3745      2.00000
     72     -11.2123      2.00000
     73     -11.1534      2.00000
     74     -11.0913      2.00000
     75     -11.0594      2.00000
     76     -10.8812      2.00000
     77     -10.8328      2.00000
     78     -10.8054      2.00000
     79     -10.7589      2.00000
     80     -10.6908      2.00000
     81     -10.4893      2.00000
     82     -10.4255      2.00000
     83     -10.3182      2.00000
     84     -10.2853      2.00000
     85     -10.0176      2.00000
     86      -9.9663      2.00000
     87      -9.8395      2.00000
     88      -9.7145      2.00000
     89      -9.5331      2.00000
     90      -9.4488      2.00000
     91      -9.4239      2.00000
     92      -9.2576      2.00000
     93      -9.2245      2.00000
     94      -9.1176      2.00000
     95      -9.0682      2.00000
     96      -8.9668      2.00000
     97      -8.9065      2.00000
     98      -8.8196      2.00000
     99      -8.7855      2.00000
    100      -8.7547      2.00000
    101      -8.7059      2.00000
    102      -8.6697      2.00000
    103      -8.5624      2.00000
    104      -8.4502      2.00000
    105      -8.4416      2.00000
    106      -8.4217      2.00000
    107      -8.3497      2.00000
    108      -8.3185      2.00000
    109      -8.3149      2.00000
    110      -8.2171      2.00000
    111      -8.1172      2.00000
    112      -8.0608      2.00000
    113      -7.9806      2.00000
    114      -7.9718      2.00000
    115      -7.9609      2.00000
    116      -7.9411      2.00000
    117      -7.9176      2.00000
    118      -7.8990      2.00000
    119      -7.8792      2.00000
    120      -7.8453      2.00000
    121      -7.8152      2.00000
    122      -7.8038      2.00000
    123      -7.7736      2.00000
    124      -7.7641      2.00000
    125      -7.7190      2.00000
    126      -7.6902      2.00000
    127      -7.6794      2.00000
    128      -7.6462      2.00000
    129      -7.6376      2.00000
    130      -7.6085      2.00000
    131      -7.5855      2.00000
    132      -7.5459      2.00000
    133      -7.5075      2.00000
    134      -7.5023      2.00000
    135      -7.4613      2.00000
    136      -7.4448      2.00000
    137      -7.3894      2.00000
    138      -7.3766      2.00000
    139      -7.1570      2.00000
    140      -7.1529      2.00000
    141      -6.9399      2.00000
    142      -6.6994      2.00000
    143      -6.0897      2.00000
    144      -6.0052      2.00000
    145      -5.8654      2.00000
    146      -5.8425      2.00000
    147      -5.7433      2.00000
    148      -5.7225      2.00000
    149      -5.6695      2.00000
    150      -5.6158      2.00000
    151      -5.5983      2.00000
    152      -5.5593      2.00000
    153      -5.5372      2.00000
    154      -5.5014      2.00000
    155      -5.4965      2.00000
    156      -5.4701      2.00000
    157      -5.4357      2.00000
    158      -5.3927      2.00000
    159      -5.3661      2.00000
    160      -5.3328      2.00000
    161      -5.3066      2.00000
    162      -5.3022      2.00000
    163      -5.2629      2.00000
    164      -5.2537      2.00000
    165      -5.2292      2.00000
    166      -5.2229      2.00000
    167      -5.1949      2.00000
    168      -5.1547      2.00000
    169      -5.1454      2.00000
    170      -5.1227      2.00000
    171      -5.0982      2.00000
    172      -5.0718      2.00000
    173      -5.0386      2.00000
    174      -5.0076      2.00000
    175      -4.9918      2.00000
    176      -4.9296      2.00000
    177      -4.9202      2.00000
    178      -4.8976      2.00000
    179      -4.8810      2.00000
    180      -4.8517      2.00000
    181      -4.8349      2.00000
    182      -4.8094      2.00000
    183      -4.8011      2.00000
    184      -4.7908      2.00000
    185      -4.7621      2.00000
    186      -4.7522      2.00000
    187      -4.7375      2.00000
    188      -4.7112      2.00000
    189      -4.6734      2.00000
    190      -4.6542      2.00000
    191      -4.6284      2.00000
    192      -4.5923      2.00000
    193      -4.5596      2.00000
    194      -4.5358      2.00000
    195      -4.5097      2.00000
    196      -4.4712      2.00000
    197      -4.4442      2.00000
    198      -4.4177      2.00000
    199      -4.3998      2.00000
    200      -4.3887      2.00000
    201      -4.3615      2.00000
    202      -4.3319      2.00000
    203      -4.2976      2.00000
    204      -4.2797      2.00000
    205      -4.2706      2.00000
    206      -4.2563      2.00000
    207      -4.2246      2.00000
    208      -4.2083      2.00000
    209      -4.1904      2.00000
    210      -4.1862      2.00000
    211      -4.1717      2.00000
    212      -4.1456      2.00000
    213      -4.1384      2.00000
    214      -4.1361      2.00000
    215      -4.0992      2.00000
    216      -4.0464      2.00000
    217      -4.0271      2.00000
    218      -3.9883      2.00000
    219      -3.9736      2.00000
    220      -3.9579      2.00000
    221      -3.9435      2.00000
    222      -3.9347      2.00000
    223      -3.8880      2.00000
    224      -3.8848      2.00000
    225      -3.8720      2.00000
    226      -3.8567      2.00000
    227      -3.8148      2.00000
    228      -3.7943      2.00000
    229      -3.7785      2.00000
    230      -3.7724      2.00000
    231      -3.7298      2.00000
    232      -3.7138      2.00000
    233      -3.6913      2.00000
    234      -3.6715      2.00000
    235      -3.6531      2.00000
    236      -3.6181      2.00000
    237      -3.5957      2.00000
    238      -3.5595      2.00000
    239      -3.5459      2.00000
    240      -3.5299      2.00000
    241      -3.4910      2.00000
    242      -3.4644      2.00000
    243      -3.4093      2.00000
    244      -3.3861      2.00000
    245      -3.3434      2.00000
    246      -3.3353      2.00000
    247      -3.3276      2.00000
    248      -3.2728      2.00000
    249      -3.2389      2.00000
    250      -3.2258      2.00000
    251      -3.2062      2.00000
    252      -3.1981      2.00000
    253      -3.1947      2.00000
    254      -3.1746      2.00000
    255      -3.1582      2.00000
    256      -3.1317      2.00000
    257      -3.1222      2.00000
    258      -3.1079      2.00000
    259      -3.0970      2.00000
    260      -3.0650      2.00000
    261      -3.0580      2.00000
    262      -3.0339      2.00000
    263      -3.0260      2.00000
    264      -2.9858      2.00000
    265      -2.9697      2.00000
    266      -2.9605      2.00000
    267      -2.9341      2.00000
    268      -2.9269      2.00000
    269      -2.8888      2.00000
    270      -2.8762      2.00000
    271      -2.8711      2.00000
    272      -2.8063      2.00000
    273      -2.7273      2.00000
    274      -2.7185      2.00000
    275      -2.5695      2.00000
    276      -2.5521      2.00000
    277      -2.5313      2.00000
    278      -2.5035      2.00000
    279      -2.4937      2.00000
    280      -1.4872      1.99989
    281       3.2633     -0.00000
    282       3.5679     -0.00000
    283       3.9610     -0.00000
    284       4.0429      0.00000
    285       4.0905      0.00000
    286       4.0929      0.00000
    287       4.1107      0.00000
    288       4.1849      0.00000
    289       4.4323      0.00000
    290       4.4844      0.00000
    291       4.6379      0.00000
    292       4.6699      0.00000
    293       4.8285      0.00000
    294       4.9893      0.00000
    295       5.1145      0.00000
    296       5.1944      0.00000
    297       5.2971      0.00000
    298       5.3854      0.00000
    299       5.4761      0.00000
    300       5.5920      0.00000
    301       5.6467      0.00000
    302       5.6689      0.00000
    303       5.7463      0.00000
    304       5.8320      0.00000
    305       5.9690      0.00000
    306       6.0098      0.00000
    307       6.1193      0.00000
    308       6.1293      0.00000
    309       6.2032      0.00000
    310       6.2429      0.00000
    311       6.2690      0.00000
    312       6.3095      0.00000
    313       6.3229      0.00000
    314       6.3702      0.00000
    315       6.4064      0.00000
    316       6.4658      0.00000
    317       6.4812      0.00000
    318       6.5142      0.00000
    319       6.5512      0.00000
    320       6.5580      0.00000
    321       6.5851      0.00000
    322       6.6265      0.00000
    323       6.6838      0.00000
    324       6.7111      0.00000
    325       6.7195      0.00000
    326       6.7531      0.00000
    327       6.7697      0.00000
    328       6.7846      0.00000
    329       6.8084      0.00000
    330       6.8603      0.00000
    331       6.8805      0.00000
    332       6.9000      0.00000
    333       6.9239      0.00000
    334       6.9396      0.00000
    335       6.9505      0.00000
    336       6.9762      0.00000
    337       6.9816      0.00000
    338       7.0003      0.00000
    339       7.0633      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
 19.209  26.806  -0.002  -0.000  -0.001  -0.004  -0.001  -0.002
 26.806  37.411  -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  14.907
 total augmentation occupancy for first ion, spin component:           1
 13.356  -7.078   0.200   0.017   0.074  -0.082  -0.008  -0.033
 -7.078   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   6.441   0.023  -0.014  -2.147  -0.010
  0.074  -0.041  -0.119   0.023   5.975   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
 -0.033   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   57493.17185 57433.65811-69108.86835   -95.78632   415.90660  -145.76146
  Hartree 67423.93451 67140.06820-56816.83118    -0.17773   449.58162  -103.80211
  E(xc)   -2610.84115 -2609.30913 -2610.82892     0.56528    -0.17452    -0.27574
  Local  ************************118021.94484    96.18435  -885.03319   223.32473
  n-local  -799.99578  -795.90226  -781.63913   -10.95687    -4.33231     0.12558
  augment   335.33819   332.30750   329.72745     1.19963     1.61999     1.64039
  Kinetic 10529.95143 10479.89814 10437.70548    15.72820    24.61951    22.26723
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -16.4246780    -24.4620306    -45.1926110      6.7565429      2.1876876     -2.4814042
  in kB      -11.8297370    -17.6185729    -32.5496001      4.8663435      1.5756637     -1.7872106
  external PRESSURE =     -20.6659700 kB  Pullay stress =       0.0000000 kB


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

  length of vectors
     9.744320000  9.744320000 23.427680000     0.102623888  0.102623888  0.042684551


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.489E+01 0.111E+02 0.733E+02   -.444E+01 -.102E+02 -.732E+02   -.445E+00 -.737E+00 -.476E-01   -.192E-04 -.115E-03 -.268E-03
   0.229E+01 0.782E+01 0.231E+03   -.245E+01 -.761E+01 -.231E+03   0.769E-01 -.258E+00 -.310E+00   -.108E-04 -.532E-04 0.173E-03
   0.432E+02 0.568E+02 -.459E+03   -.433E+02 -.577E+02 0.458E+03   0.994E-01 0.898E+00 0.313E-01   0.264E-06 -.313E-03 0.372E-03
   0.247E+01 -.905E+01 0.508E+03   -.280E+01 0.117E+02 -.509E+03   0.320E+00 -.270E+01 0.146E+01   0.113E-03 -.984E-04 0.207E-03
   0.189E+02 0.627E+00 -.773E+02   -.161E+02 0.795E+00 0.778E+02   -.295E+01 -.894E+00 -.120E+01   -.110E-03 -.812E-04 -.503E-03
   0.813E+01 0.292E+00 0.375E+03   -.795E+01 -.109E+00 -.375E+03   -.188E+00 -.170E+00 0.289E+00   -.761E-04 -.401E-04 0.411E-03
   -.795E+01 0.590E+01 -.215E+03   0.129E+01 -.310E+01 0.215E+03   0.672E+01 -.270E+01 -.653E+00   0.942E-04 -.198E-03 -.177E-03
   -.291E+00 -.223E+00 0.742E+02   0.156E+00 -.229E-01 -.740E+02   0.203E-01 -.824E-03 0.985E-02   0.120E-04 0.656E-04 -.235E-03
   -.368E+00 0.558E+01 0.227E+03   0.236E+00 -.523E+01 -.227E+03   0.103E+00 -.347E+00 -.267E+00   0.588E-05 -.912E-05 0.217E-03
   0.254E+02 -.681E+02 -.457E+03   -.275E+02 0.668E+02 0.455E+03   0.211E+01 0.133E+01 0.187E+01   0.231E-04 0.423E-03 0.873E-03
   0.329E+01 -.146E+02 0.509E+03   -.352E+01 0.172E+02 -.510E+03   0.230E+00 -.262E+01 0.162E+01   0.116E-03 0.170E-03 0.762E-04
   0.101E+02 0.329E+01 -.103E+03   -.959E+01 -.367E+01 0.103E+03   -.153E+00 0.213E+00 0.821E+00   -.160E-03 0.488E-04 -.227E-03
   0.660E+01 -.219E+01 0.373E+03   -.654E+01 0.218E+01 -.374E+03   -.764E-01 -.196E-01 0.373E+00   -.727E-04 0.136E-03 0.372E-03
   0.487E+00 0.214E+02 -.273E+03   -.261E+00 -.201E+02 0.274E+03   -.150E+00 -.147E+01 -.115E+01   -.287E-04 0.111E-03 0.137E-04
   -.410E+01 -.162E+01 0.811E+02   0.418E+01 0.117E+01 -.816E+02   -.338E-01 0.408E+00 0.261E+00   0.523E-04 -.927E-04 -.184E-03
   -.647E+01 0.634E+01 0.227E+03   0.647E+01 -.606E+01 -.227E+03   0.692E-01 -.317E+00 0.247E+00   -.681E-05 -.317E-04 0.192E-03
   -.457E+02 0.865E+02 -.495E+03   0.429E+02 -.826E+02 0.493E+03   0.286E+01 -.392E+01 0.242E+01   -.195E-04 -.197E-03 0.307E-03
   -.601E+01 -.429E+01 0.511E+03   0.561E+01 0.709E+01 -.513E+03   0.438E+00 -.281E+01 0.157E+01   0.564E-04 -.165E-03 0.325E-03
   0.664E+00 -.171E+02 -.652E+02   -.135E+01 0.183E+02 0.647E+02   0.443E+00 -.359E+00 0.275E+00   0.846E-04 -.155E-03 -.486E-03
   -.124E+01 0.717E+00 0.381E+03   0.128E+01 -.686E+00 -.380E+03   -.295E-01 0.363E-01 -.337E+00   -.234E-04 -.379E-04 0.437E-03
   -.110E+02 -.241E+02 -.230E+03   0.137E+02 0.237E+02 0.228E+03   -.272E+01 0.456E+00 0.149E+01   -.239E-04 -.120E-03 -.165E-03
   -.266E+01 -.854E+01 0.742E+02   0.248E+01 0.754E+01 -.739E+02   0.120E+00 0.919E+00 -.198E+00   0.707E-04 0.136E-03 -.292E-03
   0.237E-01 0.451E+01 0.232E+03   0.352E+00 -.429E+01 -.232E+03   -.304E+00 -.205E+00 0.237E+00   -.457E-04 0.242E-04 0.202E-03
   -.393E+02 -.687E+02 -.480E+03   0.345E+02 0.703E+02 0.483E+03   0.468E+01 -.166E+01 -.361E+01   0.817E-04 0.199E-03 0.706E-03
   -.677E+01 -.683E+01 0.512E+03   0.624E+01 0.962E+01 -.513E+03   0.580E+00 -.280E+01 0.159E+01   0.412E-04 0.117E-03 0.231E-03
   -.338E+01 0.444E+01 -.104E+03   0.242E+01 -.594E+01 0.102E+03   0.136E+01 0.845E+00 0.236E+01   0.830E-04 0.780E-04 -.327E-03
   -.263E+01 -.643E+01 0.385E+03   0.242E+01 0.607E+01 -.385E+03   0.221E+00 0.365E+00 -.635E-01   -.452E-04 0.143E-03 0.461E-03
   -.241E+02 0.128E+02 -.281E+03   0.216E+02 -.139E+02 0.280E+03   0.249E+01 0.116E+01 0.741E+00   0.270E-04 0.103E-03 -.117E-03
   -.235E+02 0.230E+02 -.558E+03   0.266E+02 -.222E+02 0.556E+03   -.307E+01 -.776E+00 0.227E+01   -.366E-04 0.925E-04 0.752E-03
   -.658E+01 0.632E+02 -.575E+03   0.431E+01 -.621E+02 0.572E+03   0.225E+01 -.103E+01 0.280E+01   0.467E-04 -.180E-03 0.614E-03
   0.178E+02 -.152E+02 -.567E+03   -.154E+02 0.170E+02 0.566E+03   -.986E+00 -.215E+01 0.192E+01   -.253E-03 0.273E-03 0.105E-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   0.112E-03 -.259E-03 -.130E-03
   0.524E+02 -.248E+02 -.116E+03   -.628E+02 0.370E+02 0.129E+03   0.103E+02 -.122E+02 -.128E+02   -.199E-03 -.186E-03 -.513E-03
   0.108E+03 0.537E+01 0.457E+03   -.132E+03 -.709E+01 -.457E+03   0.240E+02 0.172E+01 -.254E+00   0.135E-04 -.923E-04 0.504E-03
   0.938E+02 0.977E+02 -.347E+03   -.105E+03 -.108E+03 0.328E+03   0.107E+02 0.973E+01 0.187E+02   -.590E-04 -.526E-03 0.196E-03
   -.377E+02 0.793E+02 0.862E+03   0.311E+02 -.108E+03 -.848E+03   0.655E+01 0.291E+02 -.145E+02   0.506E-04 -.228E-03 -.156E-03
   -.615E+02 -.287E+02 0.698E+02   0.799E+02 0.383E+02 -.788E+02   -.184E+02 -.980E+01 0.895E+01   -.127E-03 -.194E-03 -.626E-03
   -.858E+02 0.651E+01 0.447E+03   0.107E+03 -.907E+01 -.447E+03   -.211E+02 0.250E+01 -.717E-01   -.377E-04 -.988E-04 0.574E-03
   0.267E+02 -.258E+02 -.619E+03   -.184E+02 0.127E+02 0.634E+03   -.825E+01 0.130E+02 -.151E+02   -.345E-04 0.338E-03 0.689E-03
   0.166E+02 0.975E+02 0.708E+03   -.203E+02 -.120E+03 -.712E+03   0.369E+01 0.230E+02 0.436E+01   -.812E-04 -.114E-04 0.720E-03
   0.627E+02 -.103E+02 -.919E+02   -.765E+02 0.773E+01 0.764E+02   0.133E+02 0.193E+01 0.166E+02   0.188E-03 -.971E-04 -.812E-03
   0.168E+02 -.936E+02 0.640E+03   -.185E+02 0.115E+03 -.636E+03   0.176E+01 -.212E+02 -.443E+01   -.934E-04 -.104E-03 0.625E-03
   0.474E+02 -.919E+02 -.324E+03   -.521E+02 0.110E+03 0.340E+03   0.469E+01 -.182E+02 -.159E+02   -.129E-03 -.136E-03 -.493E-03
   -.214E+02 0.978E+02 0.159E+03   0.282E+02 -.119E+03 -.150E+03   -.678E+01 0.217E+02 -.899E+01   0.199E-04 -.814E-04 -.203E-03
   0.796E+02 0.871E+02 -.867E+03   -.825E+02 -.715E+02 0.899E+03   0.288E+01 -.156E+02 -.314E+02   0.315E-03 -.595E-03 0.775E-03
   -.254E+02 -.454E+02 0.302E+03   0.319E+02 0.586E+02 -.313E+03   -.654E+01 -.131E+02 0.106E+02   -.758E-04 -.204E-03 0.144E-05
   -.552E+02 0.109E+03 -.953E+03   0.593E+02 -.116E+03 0.975E+03   -.414E+01 0.743E+01 -.225E+02   0.843E-04 0.197E-04 0.776E-03
   0.902E+02 -.464E+02 0.891E+03   -.116E+03 0.420E+02 -.912E+03   0.262E+02 0.445E+01 0.204E+02   0.244E-03 -.296E-03 0.285E-03
   0.735E+02 -.458E+02 -.690E+02   -.889E+02 0.549E+02 0.784E+02   0.150E+02 -.896E+01 -.987E+01   -.934E-04 0.207E-03 -.637E-03
   0.103E+03 -.264E+00 0.455E+03   -.127E+03 -.120E+01 -.454E+03   0.241E+02 0.151E+01 -.445E+00   0.798E-04 0.113E-03 0.556E-03
   -.637E+02 -.146E+02 -.444E+03   0.800E+02 0.255E+01 0.431E+03   -.162E+02 0.122E+02 0.125E+02   -.662E-04 0.571E-03 0.468E-03
   -.455E+02 0.853E+02 0.859E+03   0.397E+02 -.114E+03 -.843E+03   0.583E+01 0.288E+02 -.159E+02   0.134E-03 0.372E-03 -.385E-03
   -.518E+02 -.409E+02 0.580E+02   0.663E+02 0.515E+02 -.690E+02   -.145E+02 -.104E+02 0.110E+02   -.152E-03 0.167E-03 -.350E-03
   -.893E+02 0.390E+01 0.446E+03   0.111E+03 -.562E+01 -.446E+03   -.219E+02 0.170E+01 -.194E+00   -.425E-04 0.509E-04 0.583E-03
   -.683E+02 0.788E+02 -.699E+03   0.890E+02 -.863E+02 0.716E+03   -.207E+02 0.748E+01 -.166E+02   -.109E-03 -.209E-03 0.634E-03
   0.982E+01 0.949E+02 0.693E+03   -.120E+02 -.118E+03 -.695E+03   0.224E+01 0.232E+02 0.247E+01   -.101E-03 0.311E-03 0.645E-03
   0.471E+02 0.325E+02 -.146E+03   -.587E+02 -.366E+02 0.129E+03   0.117E+02 0.411E+01 0.173E+02   0.103E-03 0.136E-03 -.334E-03
   0.183E+02 -.986E+02 0.646E+03   -.200E+02 0.120E+03 -.643E+03   0.164E+01 -.211E+02 -.376E+01   -.118E-03 0.153E-03 0.507E-03
   0.578E+02 0.129E+02 -.405E+03   -.697E+02 -.112E+02 0.422E+03   0.119E+02 -.173E+01 -.167E+02   -.720E-04 0.122E-03 -.134E-03
   -.357E+02 0.763E+02 0.130E+03   0.451E+02 -.954E+02 -.117E+03   -.933E+01 0.192E+02 -.132E+02   0.392E-04 0.111E-03 -.261E-03
   -.411E+02 -.395E+02 0.345E+03   0.520E+02 0.500E+02 -.360E+03   -.109E+02 -.104E+02 0.159E+02   -.707E-04 0.238E-04 0.166E-03
   -.849E+02 -.522E+02 -.957E+03   0.928E+02 0.588E+02 0.982E+03   -.794E+01 -.657E+01 -.250E+02   0.188E-03 0.391E-03 0.142E-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   0.266E-04 -.217E-03 0.678E-04
   0.529E+02 -.168E+02 -.117E+03   -.659E+02 0.305E+02 0.132E+03   0.131E+02 -.138E+02 -.143E+02   0.192E-03 -.209E-03 -.579E-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   0.118E-03 -.748E-04 0.694E-03
   -.208E+02 0.108E+03 -.354E+03   0.104E+02 -.122E+03 0.336E+03   0.104E+02 0.141E+02 0.185E+02   0.178E-03 -.411E-03 -.139E-03
   -.579E+02 0.821E+02 0.856E+03   0.546E+02 -.111E+03 -.839E+03   0.332E+01 0.289E+02 -.166E+02   0.244E-03 -.311E-03 0.839E-04
   -.790E+02 -.457E+02 0.116E+03   0.971E+02 0.572E+02 -.130E+03   -.180E+02 -.115E+02 0.136E+02   0.698E-04 -.158E-03 -.625E-03
   -.327E+02 0.437E+02 0.344E+03   0.398E+02 -.561E+02 -.328E+03   -.714E+01 0.124E+02 -.156E+02   -.246E-04 -.792E-04 0.353E-03
   -.788E+02 -.103E+03 -.500E+03   0.898E+02 0.126E+03 0.494E+03   -.110E+02 -.234E+02 0.618E+01   -.157E-03 -.907E-04 0.435E-03
   0.171E+00 0.701E+02 0.696E+03   0.258E+00 -.869E+02 -.699E+03   -.376E+00 0.168E+02 0.366E+01   0.701E-04 -.674E-04 0.664E-03
   0.841E+01 0.632E+02 -.129E+03   -.128E+02 -.793E+02 0.115E+03   0.546E+01 0.158E+02 0.124E+02   -.180E-03 -.264E-03 -.402E-03
   0.542E+01 -.822E+02 0.642E+03   -.824E+01 0.102E+03 -.637E+03   0.277E+01 -.197E+02 -.489E+01   0.572E-04 -.158E-03 0.774E-03
   -.927E+01 -.144E+03 -.321E+03   0.184E+01 0.165E+03 0.335E+03   0.745E+01 -.210E+02 -.137E+02   0.178E-03 -.212E-05 -.479E-03
   -.313E+02 0.591E+02 0.146E+03   0.365E+02 -.742E+02 -.134E+03   -.528E+01 0.152E+02 -.118E+02   -.194E-04 -.479E-04 -.100E-03
   0.135E+02 0.206E+03 -.910E+03   -.196E+02 -.230E+03 0.926E+03   0.605E+01 0.239E+02 -.157E+02   -.256E-03 -.567E-03 0.882E-03
   -.147E+02 -.615E+02 0.290E+03   0.181E+02 0.778E+02 -.299E+03   -.332E+01 -.163E+02 0.907E+01   0.629E-04 -.160E-03 0.344E-04
   0.730E+02 0.108E+03 -.100E+04   -.862E+02 -.109E+03 0.103E+04   0.132E+02 0.896E+00 -.298E+02   0.566E-04 -.587E-03 0.123E-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   -.776E-04 -.328E-03 0.430E-03
   0.465E+02 -.594E+02 -.112E+03   -.576E+02 0.716E+02 0.127E+03   0.109E+02 -.121E+02 -.154E+02   0.250E-03 0.196E-03 -.800E-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   0.802E-04 0.778E-04 0.790E-03
   -.320E+02 0.607E+01 -.495E+03   0.360E+02 -.217E+02 0.484E+03   -.395E+01 0.156E+02 0.105E+02   -.804E-04 0.444E-03 0.545E-03
   -.556E+02 0.823E+02 0.856E+03   0.512E+02 -.111E+03 -.839E+03   0.441E+01 0.289E+02 -.166E+02   0.124E-03 0.361E-03 0.669E-05
   -.600E+02 -.360E+02 0.801E+02   0.751E+02 0.480E+02 -.931E+02   -.151E+02 -.119E+02 0.130E+02   0.716E-05 0.153E-03 -.303E-03
   -.508E+02 0.348E+02 0.358E+03   0.614E+02 -.466E+02 -.345E+03   -.106E+02 0.118E+02 -.133E+02   0.415E-06 0.138E-03 0.415E-03
   -.106E+03 0.571E+02 -.652E+03   0.124E+03 -.651E+02 0.660E+03   -.181E+02 0.807E+01 -.782E+01   0.391E-04 -.286E-03 0.241E-03
   0.469E+01 0.491E+02 0.701E+03   -.475E+01 -.641E+02 -.705E+03   0.122E+00 0.150E+02 0.389E+01   0.831E-04 0.386E-03 0.543E-03
   0.440E+02 0.623E+02 -.179E+03   -.577E+02 -.765E+02 0.164E+03   0.129E+02 0.146E+02 0.172E+02   -.237E-04 0.234E-03 -.554E-03
   0.109E+01 -.922E+02 0.654E+03   -.326E+01 0.113E+03 -.651E+03   0.212E+01 -.205E+02 -.389E+01   0.740E-04 0.167E-03 0.621E-03
   0.255E+02 0.175E+02 -.390E+03   -.357E+02 -.112E+02 0.402E+03   0.102E+02 -.628E+01 -.124E+02   0.456E-04 0.451E-04 -.264E-03
   -.361E+02 0.227E+02 0.127E+03   0.458E+02 -.301E+02 -.112E+03   -.977E+01 0.743E+01 -.144E+02   -.686E-04 0.118E-03 -.148E-03
   0.371E+02 -.904E+02 -.624E+03   -.471E+02 0.892E+02 0.601E+03   0.976E+01 0.104E+01 0.232E+02   -.164E-04 0.574E-03 0.134E-02
   -.231E+02 -.528E+02 0.301E+03   0.288E+02 0.659E+02 -.312E+03   -.563E+01 -.131E+02 0.114E+02   0.446E-04 0.810E-04 0.164E-03
   0.952E+02 -.141E+03 -.871E+03   -.109E+03 0.155E+03 0.889E+03   0.129E+02 -.142E+02 -.176E+02   -.254E-03 0.623E-03 0.163E-02
   -.139E+02 0.895E+02 -.957E+03   0.211E+02 -.941E+02 0.976E+03   -.735E+01 0.467E+01 -.194E+02   -.232E-03 0.116E-03 0.144E-02
   0.158E+01 0.125E+02 -.480E+03   -.239E+02 0.774E+01 0.472E+03   0.223E+02 -.203E+02 0.774E+01   0.802E-04 -.368E-03 0.384E-03
   -.776E+02 -.157E+03 -.950E+03   0.104E+03 0.149E+03 0.978E+03   -.262E+02 0.719E+01 -.281E+02   -.213E-03 -.167E-03 0.750E-03
   -.900E+02 0.943E+01 -.930E+03   0.110E+03 0.221E+02 0.940E+03   -.205E+02 -.315E+02 -.102E+02   -.455E-05 0.123E-03 0.168E-02
   0.953E+02 -.152E+03 -.708E+03   -.110E+03 0.175E+03 0.681E+03   0.154E+02 -.228E+02 0.274E+02   0.314E-03 0.483E-03 0.152E-02
   -.230E+02 -.286E+02 -.909E+03   -.449E+01 0.373E+02 0.928E+03   0.270E+02 -.856E+01 -.198E+02   -.418E-03 0.372E-03 0.116E-02
   0.103E+03 -.102E+03 -.667E+03   -.132E+03 0.122E+03 0.699E+03   0.255E+02 -.187E+02 -.339E+02   -.556E-03 0.348E-03 0.777E-03
   -.120E+02 -.496E+02 0.133E+03   0.142E+02 0.565E+02 -.133E+03   -.212E+01 -.686E+01 -.533E+00   0.168E-04 -.851E-06 -.200E-04
   -.436E+02 -.177E+02 0.210E+03   0.474E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.708E+01   -.339E-04 -.611E-04 -.344E-04
   -.196E+02 -.466E+02 0.140E+03   0.227E+02 0.531E+02 -.140E+03   -.307E+01 -.656E+01 0.131E+00   0.334E-04 0.225E-04 0.157E-05
   -.430E+02 -.137E+02 0.210E+03   0.467E+02 0.156E+02 -.217E+03   -.373E+01 -.196E+01 0.721E+01   -.284E-05 0.556E-04 -.148E-03
   -.145E+02 -.493E+02 0.135E+03   0.168E+02 0.561E+02 -.134E+03   -.229E+01 -.675E+01 -.475E+00   0.293E-04 0.274E-04 0.970E-05
   -.410E+02 -.153E+02 0.212E+03   0.443E+02 0.174E+02 -.219E+03   -.327E+01 -.211E+01 0.739E+01   -.138E-04 -.859E-04 0.500E-04
   -.170E+02 -.484E+02 0.136E+03   0.196E+02 0.551E+02 -.135E+03   -.259E+01 -.670E+01 -.325E+00   -.513E-05 0.294E-04 0.438E-04
   -.419E+02 -.147E+02 0.211E+03   0.453E+02 0.167E+02 -.219E+03   -.338E+01 -.199E+01 0.737E+01   -.687E-05 0.599E-04 -.446E-04
   -.349E+02 0.380E+02 -.272E+02   0.407E+02 -.409E+02 0.228E+02   -.584E+01 0.290E+01 0.435E+01   -.240E-04 -.466E-04 0.248E-04
   0.460E+02 0.541E+02 -.967E+02   -.518E+02 -.587E+02 0.933E+02   0.581E+01 0.460E+01 0.334E+01   -.174E-04 -.115E-03 0.617E-04
   0.475E+02 -.761E+02 -.145E+03   -.525E+02 0.827E+02 0.145E+03   0.499E+01 -.661E+01 0.529E+00   -.954E-04 -.276E-05 0.135E-03
   -.262E+02 0.753E+02 -.163E+03   0.288E+02 -.830E+02 0.164E+03   -.260E+01 0.774E+01 -.557E+00   0.527E-04 -.748E-04 0.267E-03
   0.289E+02 -.276E+01 -.205E+03   -.325E+02 0.291E+00 0.211E+03   0.360E+01 0.251E+01 -.691E+01   0.105E-04 0.530E-04 0.372E-03
   -.864E+02 0.600E+01 -.164E+03   0.936E+02 -.655E+01 0.167E+03   -.767E+01 0.555E+00 -.253E+01   -.736E-04 0.722E-04 0.112E-03
   -.612E+02 0.280E+02 -.122E+03   0.724E+02 -.343E+02 0.123E+03   -.865E+01 0.485E+01 -.990E+00   -.174E-03 0.884E-04 0.932E-04
   0.381E+02 -.252E+02 -.592E+02   -.394E+02 0.253E+02 0.542E+02   0.208E+01 -.410E+00 0.677E+01   -.357E-04 0.491E-04 0.284E-03
 -----------------------------------------------------------------------------------------------
   -.140E+03 -.220E+02 0.973E+02   -.298E-12 -.149E-12 -.125E-11   0.140E+03 0.221E+02 -.973E+02   -.638E-03 0.559E-03 0.266E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.25824      1.24101      9.03691         0.005764      0.077380      0.073046
      3.65212      1.18156      7.18930        -0.084667     -0.052898     -0.083063
      2.94914      0.85539     14.25998        -0.030673     -0.039120     -0.080501
      0.98910      3.84707      3.50002        -0.007174     -0.018047     -0.034314
      0.92085      3.69558     10.83033        -0.099623      0.526817     -0.608323
      3.43530      3.58730      5.34971        -0.010652      0.012305     -0.085654
      3.37039      3.35314     12.55550         0.053848      0.096252      0.134389
      1.26609      6.12413      8.94221        -0.115525     -0.246870      0.232686
      3.70954      6.05660      7.17783        -0.030373      0.002378      0.034837
      3.20825      5.73973     14.47412         0.061505     -0.009131     -0.079068
      1.11662      8.70475      3.42756         0.000581     -0.008874     -0.042170
      0.87078      8.50959     10.85368         0.305171     -0.168470     -0.081399
      3.51474      8.46827      5.34655        -0.019889     -0.031175     -0.094929
      3.38056      8.17449     12.62997         0.074427     -0.202160      0.076953
      6.09869      1.66134      9.05363         0.038520     -0.037725     -0.230642
      8.48284      0.93746      7.21389         0.069375     -0.035553     -0.114996
      7.93783      1.17858     14.45035         0.049991      0.000152     -0.051364
      5.82459      3.56938      3.47336         0.044285     -0.008015     -0.015651
      5.85726      4.11193     10.79327        -0.245685      0.854790     -0.175538
      8.26296      3.36034      5.36980         0.008855      0.067070     -0.089397
      8.18538      3.43267     12.55408        -0.000828      0.020611     -0.018913
      6.17059      6.58832      9.01652        -0.058770     -0.082867      0.105474
      8.54518      5.86533      7.14066         0.070961      0.014674      0.013693
      7.96144      6.38098     15.22729        -0.040220     -0.043682     -0.057284
      5.89578      8.44666      3.45139         0.049696     -0.008568      0.001265
      5.76001      8.98597     10.84576         0.400656     -0.648033      0.551410
      8.36136      8.25931      5.29831         0.010726      0.003976     -0.108475
      8.21269      8.32927     12.75509         0.007169      0.006397     -0.008749
      9.40178      3.75657     15.25858         0.028147      0.004887      0.009365
      5.29659      2.11142     15.17736        -0.025950      0.101024      0.006205
      5.47853      5.02736     16.25568         1.411322     -0.322169      0.665427
      0.70693      0.14143      2.41478        -0.016816     -0.015148      0.022297
      0.80354      0.27316     10.26625        -0.109558     -0.000584     -0.050129
      2.94701      2.33916      6.28181         0.005286      0.007331      0.036902
      2.89811      1.81116     12.92913        -0.001247     -0.056514      0.002246
      1.51405      2.61122      2.51433         0.000660      0.037522      0.011566
      1.53129      2.68814      9.71572        -0.023604     -0.172523     -0.065457
      4.08418      4.76374      6.26957         0.020691     -0.068237     -0.005598
      3.50880      4.24535     13.92943         0.024826     -0.111196     -0.034537
      4.54227      3.00340      4.30632         0.032240     -0.020474      0.012131
      4.37915      3.64663     11.25426        -0.506722     -0.685963      1.146497
      2.17960      4.23687      4.54798        -0.037826      0.020019      0.020941
      1.95042      3.96924     12.01772         0.000822     -0.004171     -0.004153
      2.61443      0.67776      8.34077         0.028744     -0.005658     -0.013390
      1.48548      0.65885     14.94579        -0.045758     -0.015385     -0.008578
      0.14594      1.40314      7.86828        -0.036018      0.027173     -0.023331
      8.74781      2.22752     15.43068        -0.009629      0.002307      0.000462
      0.50429      5.06347      2.56386        -0.008592     -0.017171      0.023455
      0.70026      5.12930     10.09721        -0.298712      0.186057     -0.504326
      3.01379      7.22496      6.27768        -0.013106      0.050637     -0.007176
      3.70034      6.69950     13.23740         0.042824      0.151190      0.112781
      1.62502      7.42434      2.49227         0.003470      0.006533      0.023914
      1.41301      7.57706      9.64875        -0.030199      0.141038      0.049786
      4.11910      9.66193      6.27926         0.020728     -0.023655      0.026251
      3.68419      9.20960     13.84604        -0.002358      0.049508      0.025341
      4.65353      7.88023      4.34164         0.015109      0.004357      0.032415
      4.29534      8.47306     11.32413         0.138727     -0.031128     -0.030574
      2.28489      9.10392      4.49575        -0.011917      0.025602      0.035111
      1.83313      8.39892     12.16821        -0.011222     -0.007796     -0.002939
      2.70938      5.61923      8.39061         0.069027      0.020728     -0.070742
      0.28934      6.25201      7.65414        -0.014732      0.067457     -0.080543
      8.92538      5.19748     15.92625         0.036110      0.011146      0.039819
      5.44646      9.61874      2.44216         0.012112     -0.011119      0.014560
      5.61774      0.77526     10.33697         0.063516     -0.055530      0.257091
      7.97477      1.89250      6.00260        -0.026112      0.024020      0.041268
      7.65863      1.95441     13.03027         0.003438     -0.021787      0.020414
      6.34807      2.30089      2.53032        -0.009621      0.026370      0.007592
      6.42912      3.15709      9.60395         0.083032     -0.054734      0.198708
      8.57548      4.32833      6.63677        -0.010590     -0.087122     -0.032077
      9.02338      4.15488     13.72166         0.034072      0.008355      0.017797
      9.51132      3.20221      4.34874         0.052669     -0.032163      0.003937
      9.23204      3.17467     11.40587         1.083864     -0.336813     -1.734293
      6.98899      3.94268      4.55149        -0.044742      0.013124      0.015072
      6.89119      4.23610     12.04894         0.020128     -0.000900     -0.011907
      7.40348      0.94330      8.42361        -0.098923      0.025314      0.085521
      6.50691      0.96869     15.23833        -0.015883     -0.062021     -0.003070
      4.96210      1.80524      7.91040         0.076459      0.017838      0.095271
      3.83233      1.48882     15.49632         0.022806     -0.023110      0.011462
      5.40975      4.75821      2.47045        -0.008218     -0.001966     -0.007683
      5.73783      5.63544     10.25661        -0.193556      0.057429     -0.329536
      8.05979      6.77225      5.88408        -0.032426      0.040803      0.007993
      8.20873      6.98634     13.70064         0.074258      0.001854      0.015443
      6.38818      7.16377      2.51243         0.008906      0.017826      0.014247
      6.32809      8.08806      9.62085        -0.020292      0.127777     -0.047233
      8.67768      9.19784      6.59030         0.012314     -0.022035      0.021759
      8.64457      9.52451     13.90905         0.003118      0.040793      0.006942
      9.60864      8.12604      4.27782         0.060906     -0.026533      0.023274
      9.13650      8.06737     11.37972        -0.698503      0.439558      1.641234
      7.09137      8.85605      4.48321        -0.051201      0.036906      0.002959
      6.76593      8.82007     12.15865         0.007309      0.001917     -0.004259
      7.57319      6.05444      8.42243        -0.024289     -0.005066     -0.001705
      6.50201      5.67076     15.14700        -0.224960     -0.108078     -0.041849
      5.07830      6.63346      7.82361         0.010914      0.022542     -0.043099
      4.06677      5.73716     15.90961        -0.717424      0.221785     -0.158239
      5.56096      3.37936     16.14918        -0.103266      0.148946     -0.158979
      5.25082      2.54750     13.58051        -0.029674     -0.040334     -0.010911
      8.05795      7.56335     16.35330         0.031807      0.032246      0.019094
      1.17888      3.57907     15.80236        -0.020153      0.016171     -0.017595
      1.67957      6.24991     14.76561         0.247929     -0.070643      0.310390
      5.97127      5.33581     17.81691        -0.421802      0.185655     -0.445127
      3.53048      6.77578     18.73139        -3.438333      1.792850     -1.518400
      1.01464      1.08523      2.51103         0.002828     -0.016154     -0.013480
      1.95568      2.89529      1.69761         0.007212     -0.015323     -0.005179
      0.94436      5.95778      2.56480         0.010427      0.012055     -0.011774
      2.05618      7.67303      1.65822        -0.000165     -0.015954      0.001441
      5.78160      0.81113      2.52924         0.002196     -0.014974     -0.027749
      6.72430      2.56641      1.67514         0.000129     -0.011924      0.003521
      5.78424      5.68039      2.53562         0.012871      0.019628     -0.010789
      6.77779      7.41649      1.65929         0.003939     -0.018358      0.004828
      5.99420      2.17442     13.05624         0.028485     -0.002192     -0.047420
      0.80037      0.10649     14.51981        -0.000133      0.014884      0.009951
      7.46408      8.32677     16.26052         0.011281      0.000754      0.020186
      1.46844      2.64606     15.85484         0.013264     -0.016484      0.009212
      1.27200      5.93560     15.59611         0.026295      0.043003     -0.068512
      6.90753      5.25758     18.09144        -0.435747      0.008741     -0.351124
      4.33222      6.32145     18.79318         2.587042     -1.469843     -0.188865
      3.26546      6.81466     17.75113         0.828264     -0.256338      1.844921
 -----------------------------------------------------------------------------------
    total drift:                                0.095203      0.022062      0.000114


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -847.0009888397 eV

  energy  without entropy=     -847.0125846763  energy(sigma->0) =     -847.00485412
 


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




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



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   2.116
    4        0.627   0.982   0.503   2.113
    5        0.624   0.997   0.530   2.152
    6        0.619   0.975   0.509   2.103
    7        0.604   0.923   0.470   1.997
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.622   0.961   0.483   2.066
   11        0.627   0.983   0.505   2.115
   12        0.620   0.981   0.516   2.117
   13        0.619   0.975   0.508   2.102
   14        0.622   0.983   0.514   2.119
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.620   0.952   0.477   2.049
   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   0.558   2.225
   22        0.619   0.988   0.526   2.134
   23        0.621   0.989   0.524   2.133
   24        0.619   0.946   0.471   2.035
   25        0.629   0.982   0.500   2.112
   26        0.616   0.966   0.502   2.084
   27        0.617   0.981   0.518   2.116
   28        0.601   0.899   0.439   1.940
   29        0.623   0.959   0.477   2.060
   30        0.628   0.974   0.491   2.093
   31        0.619   0.955   0.480   2.055
   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   3.000   0.006   4.242
   40        1.235   2.990   0.006   4.230
   41        1.234   2.979   0.005   4.217
   42        1.234   2.991   0.005   4.230
   43        1.238   3.006   0.006   4.251
   44        1.235   2.991   0.006   4.232
   45        1.239   2.970   0.010   4.219
   46        1.230   3.005   0.005   4.240
   47        1.236   2.962   0.006   4.204
   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        1.235   2.985   0.006   4.226
   52        1.238   2.972   0.010   4.219
   53        1.233   3.003   0.005   4.241
   54        1.233   2.993   0.005   4.231
   55        1.241   2.987   0.007   4.234
   56        1.235   2.991   0.006   4.231
   57        1.233   2.999   0.005   4.237
   58        1.234   2.992   0.005   4.231
   59        1.233   2.994   0.005   4.232
   60        1.236   2.989   0.006   4.231
   61        1.233   3.001   0.005   4.239
   62        1.240   2.953   0.006   4.199
   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        1.240   2.956   0.007   4.203
   77        1.231   3.005   0.005   4.241
   78        1.244   2.970   0.008   4.221
   79        1.239   2.972   0.009   4.220
   80        1.234   3.001   0.005   4.241
   81        1.235   2.994   0.006   4.235
   82        1.230   2.973   0.005   4.207
   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   2.949   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   4.214
   91        1.231   3.008   0.005   4.244
   92        1.239   2.986   0.006   4.231
   93        1.231   3.007   0.005   4.242
   94        1.237   2.973   0.006   4.217
   95        1.233   2.984   0.005   4.222
   96        1.244   2.985   0.010   4.239
   97        1.244   2.956   0.011   4.210
   98        1.245   2.959   0.011   4.214
   99        1.246   2.953   0.011   4.209
  100        1.235   2.957   0.009   4.200
  101        1.246   2.949   0.015   4.211
  102        0.138   0.006   0.000   0.145
  103        0.153   0.006   0.000   0.159
  104        0.138   0.006   0.000   0.145
  105        0.153   0.006   0.000   0.159
  106        0.138   0.006   0.000   0.145
  107        0.153   0.006   0.000   0.159
  108        0.138   0.006   0.000   0.145
  109        0.153   0.006   0.000   0.159
  110        0.147   0.006   0.000   0.153
  111        0.148   0.006   0.000   0.154
  112        0.152   0.006   0.000   0.159
  113        0.148   0.006   0.000   0.155
  114        0.150   0.006   0.000   0.156
  115        0.149   0.006   0.000   0.154
  116        0.171   0.007   0.001   0.179
  117        0.144   0.005   0.000   0.149
--------------------------------------------------
tot         108.12  239.30   16.10  363.52
 

 total amount of memory used by VASP MPI-rank0   426138. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12072. 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):     1016.684
                            User time (sec):      824.216
                          System time (sec):      192.469
                         Elapsed time (sec):     1018.823
  
                   Maximum memory used (kb):      944284.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       310921
                          Major page faults:            0
                 Voluntary context switches:        23155