iterations/neb0_image01_iter25_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)

Status: running
 vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex                        
  
 MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
 com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
 6685
 
 This VASP executable licensed from Materials Design, Inc.
 
 executed on                        Lin64 date 2025.07.01  03:48:56
 running on    3 total cores
 distrk:  each k-point on    3 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    3 groups


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


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

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

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

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

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

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

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

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


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


 ion  position               nearest neighbor table
   1  0.129  0.127  0.386-  46 1.62  37 1.62  44 1.63  33 1.63
   2  0.375  0.121  0.307-  77 1.62  54 1.63  44 1.63  34 1.63
   3  0.302  0.088  0.609-  55 1.62  45 1.63  35 1.64  78 1.65
   4  0.102  0.395  0.149-  48 1.61  71 1.62  42 1.63  36 1.67
   5  0.095  0.379  0.462-  43 1.60  37 1.62  49 1.63  72 1.63
   6  0.353  0.368  0.228-  42 1.63  38 1.63  40 1.63  34 1.63
   7  0.346  0.344  0.536-  39 1.64  43 1.64  35 1.66  41 1.67
   8  0.130  0.628  0.382-  61 1.62  53 1.62  60 1.63  49 1.63
   9  0.381  0.622  0.306-  93 1.62  38 1.62  50 1.63  60 1.63
  10  0.331  0.588  0.618-  39 1.62  99 1.63  51 1.64  94 1.67
  11  0.115  0.893  0.146-  32 1.61  87 1.62  58 1.63  52 1.67
  12  0.089  0.873  0.463-  53 1.62  33 1.62  88 1.63  59 1.63
  13  0.361  0.869  0.228-  58 1.62  56 1.63  54 1.63  50 1.63
  14  0.347  0.838  0.539-  51 1.62  57 1.62  55 1.63  59 1.63
  15  0.626  0.170  0.386-  75 1.62  77 1.62  68 1.63  64 1.63
  16  0.871  0.096  0.308-  46 1.62  75 1.62  85 1.62  65 1.62
  17  0.815  0.121  0.617-  66 1.64  76 1.65  47 1.65  86 1.66
  18  0.598  0.366  0.148-  79 1.61  73 1.63  40 1.63  67 1.67
  19  0.601  0.422  0.461-  41 1.62  80 1.62  68 1.63  74 1.63
  20  0.848  0.345  0.229-  71 1.62  73 1.62  65 1.62  69 1.62
  21  0.840  0.352  0.536-  72 1.57  74 1.60  70 1.61  66 1.64
  22  0.633  0.676  0.385-  91 1.61  93 1.62  80 1.62  84 1.62
  23  0.877  0.602  0.305-  69 1.62  91 1.62  61 1.62  81 1.62
  24  0.817  0.655  0.650-  92 1.63  97 1.64  82 1.66  62 1.68
  25  0.605  0.867  0.147-  63 1.61  56 1.63  89 1.63  83 1.66
  26  0.591  0.922  0.463-  84 1.62  64 1.62  57 1.62  90 1.66
  27  0.858  0.848  0.226-  87 1.62  89 1.62  81 1.63  85 1.63
  28  0.843  0.855  0.544-  90 1.64  82 1.64  88 1.68  86 1.72
  29  0.965  0.386  0.651-  98 1.62  70 1.63  62 1.66  47 1.67
  30  0.543  0.217  0.648-  95 1.62  78 1.62  96 1.65  76 1.67
  31  0.566  0.515  0.694-  92 1.63 100 1.64  95 1.64  94 1.65
  32  0.073  0.015  0.103- 102 1.00  11 1.61
  33  0.082  0.028  0.438-  12 1.62   1 1.63
  34  0.302  0.240  0.268-   2 1.63   6 1.63
  35  0.298  0.186  0.552-   3 1.64   7 1.66
  36  0.155  0.268  0.107- 103 0.97   4 1.67
  37  0.157  0.276  0.415-   1 1.62   5 1.62
  38  0.419  0.489  0.268-   9 1.62   6 1.63
  39  0.360  0.435  0.595-  10 1.62   7 1.64
  40  0.466  0.308  0.184-   6 1.63  18 1.63
  41  0.449  0.374  0.480-  19 1.62   7 1.67
  42  0.224  0.435  0.194-   6 1.63   4 1.63
  43  0.200  0.407  0.513-   5 1.60   7 1.64
  44  0.268  0.070  0.356-   1 1.63   2 1.63
  45  0.152  0.068  0.638- 111 0.98   3 1.63
  46  0.015  0.144  0.336-  16 1.62   1 1.62
  47  0.897  0.229  0.659-  17 1.65  29 1.67
  48  0.052  0.520  0.109- 104 1.00   4 1.61
  49  0.072  0.526  0.431-   5 1.63   8 1.63
  50  0.309  0.741  0.268-   9 1.63  13 1.63
  51  0.381  0.688  0.566-  14 1.62  10 1.64
  52  0.167  0.762  0.106- 105 0.97  11 1.67
  53  0.145  0.778  0.412-  12 1.62   8 1.62
  54  0.423  0.992  0.268-   2 1.63  13 1.63
  55  0.378  0.945  0.591-   3 1.62  14 1.63
  56  0.478  0.809  0.185-  13 1.63  25 1.63
  57  0.441  0.870  0.483-  26 1.62  14 1.62
  58  0.234  0.934  0.192-  13 1.62  11 1.63
  59  0.188  0.862  0.519-  14 1.63  12 1.63
  60  0.278  0.577  0.358-   8 1.63   9 1.63
  61  0.030  0.642  0.327-  23 1.62   8 1.62
  62  0.916  0.534  0.680-  29 1.66  24 1.68
  63  0.559  0.987  0.104- 106 1.00  25 1.61
  64  0.577  0.080  0.441-  26 1.62  15 1.63
  65  0.818  0.194  0.256-  16 1.62  20 1.62
  66  0.786  0.201  0.556-  21 1.64  17 1.64
  67  0.651  0.236  0.108- 107 0.97  18 1.67
  68  0.660  0.324  0.410-  15 1.63  19 1.63
  69  0.880  0.444  0.283-  23 1.62  20 1.62
  70  0.926  0.427  0.586-  21 1.61  29 1.63
  71  0.976  0.329  0.186-  20 1.62   4 1.62
  72  0.947  0.326  0.487-  21 1.57   5 1.63
  73  0.717  0.405  0.194-  20 1.62  18 1.63
  74  0.707  0.435  0.514-  21 1.60  19 1.63
  75  0.760  0.097  0.360-  15 1.62  16 1.62
  76  0.668  0.099  0.650-  17 1.65  30 1.67
  77  0.509  0.185  0.338-  15 1.62   2 1.62
  78  0.393  0.152  0.661-  30 1.62   3 1.65
  79  0.555  0.488  0.105- 108 1.00  18 1.61
  80  0.589  0.578  0.438-  19 1.62  22 1.62
  81  0.827  0.695  0.251-  23 1.62  27 1.63
  82  0.843  0.717  0.585-  28 1.64  24 1.66
  83  0.656  0.735  0.107- 109 0.97  25 1.66
  84  0.649  0.830  0.411-  26 1.62  22 1.62
  85  0.891  0.944  0.281-  16 1.62  27 1.63
  86  0.887  0.978  0.594-  17 1.66  28 1.72
  87  0.986  0.834  0.183-  27 1.62  11 1.62
  88  0.938  0.828  0.486-  12 1.63  28 1.68
  89  0.728  0.909  0.191-  27 1.62  25 1.63
  90  0.694  0.905  0.519-  28 1.64  26 1.66
  91  0.777  0.621  0.360-  22 1.61  23 1.62
  92  0.667  0.581  0.646-  24 1.63  31 1.63
  93  0.521  0.681  0.334-  22 1.62   9 1.62
  94  0.418  0.588  0.680-  31 1.65  10 1.67
  95  0.570  0.347  0.689-  30 1.62  31 1.64
  96  0.539  0.261  0.580- 110 0.98  30 1.65
  97  0.827  0.776  0.698- 112 0.97  24 1.64
  98  0.121  0.367  0.674- 113 0.98  29 1.62
  99  0.175  0.642  0.631- 114 0.97  10 1.63
 100  0.611  0.549  0.760- 115 0.98  31 1.64
 101  0.360  0.696  0.799- 117 0.95 116 0.99
 102  0.104  0.111  0.107-  32 1.00
 103  0.201  0.297  0.072-  36 0.97
 104  0.097  0.611  0.109-  48 1.00
 105  0.211  0.787  0.071-  52 0.97
 106  0.593  0.083  0.108-  63 1.00
 107  0.690  0.263  0.072-  67 0.97
 108  0.594  0.583  0.108-  79 1.00
 109  0.696  0.761  0.071-  83 0.97
 110  0.615  0.223  0.557-  96 0.98
 111  0.082  0.011  0.620-  45 0.98
 112  0.766  0.855  0.694-  97 0.97
 113  0.151  0.271  0.677-  98 0.98
 114  0.130  0.609  0.666-  99 0.97
 115  0.708  0.539  0.770- 100 0.98
 116  0.448  0.646  0.800- 101 0.99
 117  0.343  0.696  0.759- 101 0.95
 
  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
     0.302354510  0.087539350  0.608507570
     0.101505090  0.394800890  0.149396730
     0.094500930  0.379254990  0.462287630
     0.352544350  0.368142890  0.228349920
     0.346069410  0.344403670  0.536133900
     0.129931190  0.628481880  0.381694370
     0.380687870  0.621551870  0.306382490
     0.331251740  0.588452490  0.618254110
     0.114591750  0.893315570  0.146303740
     0.089363040  0.873287100  0.463284370
     0.360695780  0.869046620  0.228215260
     0.347187320  0.838225520  0.539263340
     0.625871170  0.170492830  0.386450170
     0.870542010  0.096205750  0.307921610
     0.814642710  0.121017520  0.616739390
     0.597741670  0.366303200  0.148258790
     0.601094730  0.421982620  0.460705990
     0.847977380  0.344851180  0.229207620
     0.840040300  0.352413080  0.535831580
     0.633249870  0.676118660  0.384866170
     0.876939460  0.601922530  0.304795670
     0.817187500  0.654851660  0.649773240
     0.605048260  0.866828810  0.147321180
     0.591114920  0.922174830  0.462946460
     0.858074970  0.847602800  0.226156010
     0.842902850  0.855032410  0.544391250
     0.965229730  0.385608890  0.651262850
     0.543274090  0.216555210  0.647742110
     0.566292720  0.515008140  0.694293690
     0.072547710  0.014514230  0.103073870
     0.082462280  0.028032950  0.438210170
     0.302433900  0.240054190  0.268136210
     0.297787430  0.185726680  0.551775780
     0.155377600  0.267973470  0.107323060
     0.157147340  0.275867080  0.414711210
     0.419133920  0.488873600  0.267613630
     0.360334320  0.435118180  0.594640880
     0.466145670  0.308220310  0.183813540
     0.449404890  0.374230920  0.480382830
     0.223678930  0.434804240  0.194128540
     0.200114170  0.407191380  0.513032280
     0.268303470  0.069554680  0.356021960
     0.152047500  0.067927920  0.637896260
     0.014977020  0.143995640  0.335854020
     0.897447340  0.228892580  0.658642680
     0.051752090  0.519632810  0.109437080
     0.071863500  0.526388760  0.430994670
     0.309286780  0.741453380  0.267959750
     0.380734480  0.688121990  0.565667740
     0.166765770  0.761914780  0.106381600
     0.145008760  0.777587070  0.411852740
     0.422718310  0.991544910  0.268027310
     0.377977160  0.945140430  0.591004680
     0.477563390  0.808700190  0.185321140
     0.440804600  0.869538620  0.483365540
     0.234484590  0.934279950  0.191899200
     0.188255910  0.861752310  0.519440540
     0.278047300  0.576667420  0.358149440
     0.029693650  0.641605210  0.326713360
     0.916444200  0.533798480  0.679959130
     0.558936860  0.987112910  0.104242560
     0.576514180  0.079560130  0.441229100
     0.818402230  0.194216080  0.256218100
     0.785947200  0.200666050  0.556160470
     0.651463830  0.236125840  0.108005680
     0.659781030  0.323992910  0.409940360
     0.880049050  0.444190060  0.283287380
     0.925956680  0.426661520  0.585745780
     0.976088160  0.328623690  0.185624160
     0.947427580  0.325797120  0.486854530
     0.717237120  0.404613360  0.194278260
     0.707304510  0.434883380  0.514277050
     0.759774050  0.096805540  0.359557990
     0.667649880  0.098944160  0.650379440
     0.509230030  0.185260820  0.337651730
     0.393330930  0.152252060  0.661457700
     0.555169270  0.488305960  0.105449850
     0.588838090  0.578330570  0.437799000
     0.827126940  0.694994720  0.251159150
     0.842905750  0.717181160  0.584850960
     0.655579720  0.735173520  0.107241830
     0.649412750  0.830028500  0.410661540
     0.890537430  0.943917800  0.281303810
     0.887263140  0.977643620  0.593645850
     0.986075910  0.833925820  0.182596780
     0.937623570  0.827905250  0.485738310
     0.727744020  0.908842650  0.191363940
     0.694382930  0.905225580  0.519015200
     0.777189760  0.621330640  0.359507640
     0.667471310  0.581195430  0.646121070
     0.521155360  0.680751250  0.333947090
     0.417926660  0.587638350  0.679664870
     0.570056070  0.347002080  0.688912510
     0.538950180  0.261305140  0.579666100
     0.827117080  0.776155250  0.698018590
     0.121082590  0.367133960  0.674399440
     0.175369900  0.641552490  0.631137650
     0.611060660  0.548924310  0.760213960
     0.359632510  0.696293070  0.799003530
     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
     0.615367480  0.223445820  0.557232500
     0.081868340  0.011139660  0.619737000
     0.766341960  0.854717610  0.694240060
     0.150736350  0.271369190  0.676684620
     0.130072650  0.609463950  0.665640340
     0.707684310  0.538771160  0.770433900
     0.447813200  0.646112480  0.800145350
     0.343129890  0.695875580  0.759113250

  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
   0.30235451  0.08753935  0.60850757
   0.10150509  0.39480089  0.14939673
   0.09450093  0.37925499  0.46228763
   0.35254435  0.36814289  0.22834992
   0.34606941  0.34440367  0.53613390
   0.12993119  0.62848188  0.38169437
   0.38068787  0.62155187  0.30638249
   0.33125174  0.58845249  0.61825411
   0.11459175  0.89331557  0.14630374
   0.08936304  0.87328710  0.46328437
   0.36069578  0.86904662  0.22821526
   0.34718732  0.83822552  0.53926334
   0.62587117  0.17049283  0.38645017
   0.87054201  0.09620575  0.30792161
   0.81464271  0.12101752  0.61673939
   0.59774167  0.36630320  0.14825879
   0.60109473  0.42198262  0.46070599
   0.84797738  0.34485118  0.22920762
   0.84004030  0.35241308  0.53583158
   0.63324987  0.67611866  0.38486617
   0.87693946  0.60192253  0.30479567
   0.81718750  0.65485166  0.64977324
   0.60504826  0.86682881  0.14732118
   0.59111492  0.92217483  0.46294646
   0.85807497  0.84760280  0.22615601
   0.84290285  0.85503241  0.54439125
   0.96522973  0.38560889  0.65126285
   0.54327409  0.21655521  0.64774211
   0.56629272  0.51500814  0.69429369
   0.07254771  0.01451423  0.10307387
   0.08246228  0.02803295  0.43821017
   0.30243390  0.24005419  0.26813621
   0.29778743  0.18572668  0.55177578
   0.15537760  0.26797347  0.10732306
   0.15714734  0.27586708  0.41471121
   0.41913392  0.48887360  0.26761363
   0.36033432  0.43511818  0.59464088
   0.46614567  0.30822031  0.18381354
   0.44940489  0.37423092  0.48038283
   0.22367893  0.43480424  0.19412854
   0.20011417  0.40719138  0.51303228
   0.26830347  0.06955468  0.35602196
   0.15204750  0.06792792  0.63789626
   0.01497702  0.14399564  0.33585402
   0.89744734  0.22889258  0.65864268
   0.05175209  0.51963281  0.10943708
   0.07186350  0.52638876  0.43099467
   0.30928678  0.74145338  0.26795975
   0.38073448  0.68812199  0.56566774
   0.16676577  0.76191478  0.10638160
   0.14500876  0.77758707  0.41185274
   0.42271831  0.99154491  0.26802731
   0.37797716  0.94514043  0.59100468
   0.47756339  0.80870019  0.18532114
   0.44080460  0.86953862  0.48336554
   0.23448459  0.93427995  0.19189920
   0.18825591  0.86175231  0.51944054
   0.27804730  0.57666742  0.35814944
   0.02969365  0.64160521  0.32671336
   0.91644420  0.53379848  0.67995913
   0.55893686  0.98711291  0.10424256
   0.57651418  0.07956013  0.44122910
   0.81840223  0.19421608  0.25621810
   0.78594720  0.20066605  0.55616047
   0.65146383  0.23612584  0.10800568
   0.65978103  0.32399291  0.40994036
   0.88004905  0.44419006  0.28328738
   0.92595668  0.42666152  0.58574578
   0.97608816  0.32862369  0.18562416
   0.94742758  0.32579712  0.48685453
   0.71723712  0.40461336  0.19427826
   0.70730451  0.43488338  0.51427705
   0.75977405  0.09680554  0.35955799
   0.66764988  0.09894416  0.65037944
   0.50923003  0.18526082  0.33765173
   0.39333093  0.15225206  0.66145770
   0.55516927  0.48830596  0.10544985
   0.58883809  0.57833057  0.43779900
   0.82712694  0.69499472  0.25115915
   0.84290575  0.71718116  0.58485096
   0.65557972  0.73517352  0.10724183
   0.64941275  0.83002850  0.41066154
   0.89053743  0.94391780  0.28130381
   0.88726314  0.97764362  0.59364585
   0.98607591  0.83392582  0.18259678
   0.93762357  0.82790525  0.48573831
   0.72774402  0.90884265  0.19136394
   0.69438293  0.90522558  0.51901520
   0.77718976  0.62133064  0.35950764
   0.66747131  0.58119543  0.64612107
   0.52115536  0.68075125  0.33394709
   0.41792666  0.58763835  0.67966487
   0.57005607  0.34700208  0.68891251
   0.53895018  0.26130514  0.57966610
   0.82711708  0.77615525  0.69801859
   0.12108259  0.36713396  0.67439944
   0.17536990  0.64155249  0.63113765
   0.61106066  0.54892431  0.76021396
   0.35963251  0.69629307  0.79900353
   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
   0.61536748  0.22344582  0.55723250
   0.08186834  0.01113966  0.61973700
   0.76634196  0.85471761  0.69424006
   0.15073635  0.27136919  0.67668462
   0.13007265  0.60946395  0.66564034
   0.70768431  0.53877116  0.77043390
   0.44781320  0.64611248  0.80014535
   0.34312989  0.69587558  0.75911325
 
 position of ions in cartesian coordinates  (Angst):
   1.25824390  1.24101145  9.03690520
   3.65212271  1.18155697  7.18929855
   2.94623910  0.85301144 14.25592063
   0.98909808  3.84706621  3.50001878
   0.92084730  3.69558198 10.83032666
   3.43530496  3.58730213  5.34970885
   3.37221107  3.35597957 12.56037345
   1.26609109  6.12412855  8.94221356
   3.70954443  6.05660032  7.17783093
   3.22782296  5.73406937 14.48425945
   1.11661868  8.70475278  3.42755720
   0.87078206  8.50958895 10.85367797
   3.51473510  8.46826836  5.34655408
   3.38310435  8.16793770 12.63368897
   6.09868896  1.66133669  9.05363092
   8.48283992  0.93745961  7.21388894
   7.93813925  1.17923344 14.44877307
   5.82458611  3.56937560  3.47335949
   5.85725940  4.11193368 10.79327251
   8.26296294  3.36034025  5.36980277
   8.18562150  3.43402582 12.55329079
   6.17058937  6.58831658  9.01652147
   8.54517872  5.86532575  7.14065542
   7.96293650  6.38108413 15.22267954
   5.89578386  8.44665731  3.45139346
   5.76001294  8.98596664 10.84576152
   8.36135709  8.25931292  5.29831063
   8.21351510  8.33170941 12.75382400
   9.40550736  3.75749642 15.25757765
   5.29383658  2.11018326 15.17509488
   5.51813748  5.01840412 16.26569040
   0.70692810  0.14143130  2.41478164
   0.80353884  0.27316204 10.26624764
   2.94701270  2.33916484  6.28180932
   2.90173601  1.80978020 12.92682641
   1.51404906  2.61121924  2.51433031
   1.53129397  2.68813710  9.71572152
   4.08417504  4.76374080  6.26956649
   3.51121292  4.23993078 13.93105625
   4.54227258  3.00339733  4.30632479
   4.37914506  3.64662584 11.25425522
   2.17959907  4.23687165  4.54798131
   1.94997651  3.96780311 12.01915609
   2.61443487  0.67776306  8.34076855
   1.48159950  0.66191139 14.94442945
   0.14594088  1.40313959  7.86828051
   8.74501406  2.23040255 15.43046994
   0.50428893  5.06346838  2.56385689
   0.70026094  5.12930052 10.09720521
   3.01378936  7.22495900  6.27767528
   3.70999861  6.70528087 13.25228280
   1.62501903  7.42434143  2.49227408
   1.41301176  7.57705724  9.64875420
   4.11910248  9.66193090  6.27925805
   3.68313040  9.20975079 13.84586852
   4.65353049  7.88023344  4.34164437
   4.29534108  8.47306257 11.32413319
   2.28489288  9.10392280  4.49575305
   1.83442583  8.39719027 12.16928675
   2.70938187  5.61923187  8.39061047
   0.28934443  6.25200648  7.65413605
   8.93012555  5.20150320 15.92986491
   5.44645962  9.61874407  2.44216134
   5.61773865  0.77525937 10.33697416
   7.97477322  1.89250363  6.00259566
   7.65852102  1.95535420 13.02954952
   6.34807203  2.30088575  2.53032251
   6.42911749  3.15709059  9.60395157
   8.57547956  4.32833009  6.63676609
   9.02281820  4.15752638 13.72266470
   9.51131538  3.20221439  4.34874342
   9.23203752  3.17467139 11.40587214
   6.98898801  3.94268206  4.55148891
   6.89220148  4.23764282 12.04831816
   7.40348147  0.94330416  8.42360953
   6.50579408  0.96414356 15.23688140
   4.96210037  1.80524071  7.91039668
   3.83274245  1.48359279 15.49641933
   5.40974702  4.75820953  2.47044534
   5.73782678  5.63543814 10.25661488
   8.05978958  6.77225095  5.88407620
   8.21354336  6.98844272 13.70170114
   6.38817858  7.16376603  2.51242728
   6.32808565  8.08806331  9.62084715
   8.67768169  9.19783710  6.59029564
   8.64577596  9.52647228 13.90774501
   9.60863921  8.12604005  4.27781893
   9.13650411  8.06737369 11.37972169
   7.09137061  8.85605361  4.48321315
   6.76628947  8.82080772 12.15932202
   7.57318572  6.05444458  8.42242995
   6.50405404  5.66335425 15.13711767
   5.07830460  6.63345802  7.82360556
   4.07241111  5.72613613 15.92297108
   5.55480876  3.38129931 16.13962183
   5.25170302  2.54624090 13.58023190
   8.05969350  7.56310513 16.35295616
   1.17986750  3.57747079 15.79961427
   1.70886042  6.25149276 14.78609090
   5.95437061  5.34889413 17.81004939
   3.50437426  6.78490249 18.71879902
   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
   5.99633764  2.17732757 13.05466470
   0.79775130  0.10854841 14.51900012
   7.46748129  8.32864190 16.26443397
   1.46882323  2.64430823 15.85315074
   1.26746952  5.93881176 15.59440888
   6.89590238  5.24995859 18.04947887
   4.36363512  6.29592676 18.74554921
   3.34356745  6.78083433 17.78426230
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   40373
 k-point  2 :   0.5000 0.0000 0.0000  plane waves:   40412
 k-point  3 :   0.0000 0.5000 0.0000  plane waves:   40412
 k-point  4 :   0.5000 0.5000 0.0000  plane waves:   40468

 maximum and minimum number of plane-waves per node :     40468    40373

 maximum number of plane-waves:     40468
 maximum index in each direction: 
   IXMAX=   15   IYMAX=   15   IZMAX=   38
   IXMIN=  -16   IYMIN=  -16   IZMIN=  -38

 The following grids will avoid any aliasing or wrap around errors in the Hartre
 e energy
  - symmetry arguments have not been applied
  - exchange correlation energies might require even more grid points
  - we recommend to set PREC=Normal or Accurate and rely on VASP defaults
 WARNING: aliasing errors must be expected set NGX to    64 to avoid them
 WARNING: aliasing errors must be expected set NGY to    64 to avoid them
 WARNING: aliasing errors must be expected set NGZ to   160 to avoid them

 serial   3D FFT for wavefunctions
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


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

   base      :      30000. kBytes
   nonlr-proj:      12075. kBytes
   fftplans  :      26030. kBytes
   grid      :      58576. kBytes
   one-center:        359. kBytes
   wavefun   :     299101. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 31   NGY = 31   NGZ = 77
  (NGX  = 96   NGY  = 96   NGZ  =240)
  gives a total of  73997 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     560.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator         1345
 Maximum index for augmentation-charges         1352 (set IRDMAX)


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


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



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



 eigenvalue-minimisations  :  2892
 total energy-change (2. order) : 0.4230933E+04  (-0.2386350E+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  =     45825.08891866
  -Hartree energ DENC   =    -75930.44492993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.77456970
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =        -0.01244781
  eigenvalues    EBANDS =     -1936.53337778
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4230.93264924 eV

  energy without entropy =     4230.94509704  energy(sigma->0) =     4230.93679851


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




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



 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.4661826E+04  (-0.4558645E+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  =     45825.08891866
  -Hartree energ DENC   =    -75930.44492993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.77456970
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01358090
  eigenvalues    EBANDS =     -6598.38546424
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -430.89340851 eV

  energy without entropy =     -430.90698941  energy(sigma->0) =     -430.89793548


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5125922E+03  (-0.5103933E+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  =     45825.08891866
  -Hartree energ DENC   =    -75930.44492993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.77456970
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01438049
  eigenvalues    EBANDS =     -7110.97847788
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -943.48562257 eV

  energy without entropy =     -943.50000306  energy(sigma->0) =     -943.49041606


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.1220470E+02  (-0.1215925E+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  =     45825.08891866
  -Hartree energ DENC   =    -75930.44492993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.77456970
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01410929
  eigenvalues    EBANDS =     -7123.18290207
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.69031795 eV

  energy without entropy =     -955.70442724  energy(sigma->0) =     -955.69502105


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




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



 eigenvalue-minimisations  :  3201
 total energy-change (2. order) :-0.4015514E+00  (-0.4010106E+00)
 number of electron     559.9999763 magnetization 
 augmentation part       51.8889790 magnetization 

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45825.08891866
  -Hartree energ DENC   =    -75930.44492993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.77456970
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01402857
  eigenvalues    EBANDS =     -7123.58437272
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -956.09186933 eV

  energy without entropy =     -956.10589790  energy(sigma->0) =     -956.09654552


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) : 0.1081015E+03  (-0.4712426E+02)
 number of electron     559.9999811 magnetization 
 augmentation part       42.2432496 magnetization 

 Broyden mixing:
  rms(total) = 0.37640E+01    rms(broyden)= 0.37617E+01
  rms(prec ) = 0.37967E+01
  weight for this iteration     100.00

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45825.08891866
  -Hartree energ DENC   =    -77236.41776320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.76980388
  PAW double counting   =     45908.56090199   -45511.92679964
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5769.79419001
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.99036149 eV

  energy without entropy =     -848.00195734  energy(sigma->0) =     -847.99422677


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




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



 eigenvalue-minimisations  :  3543
 total energy-change (2. order) : 0.4662278E+00  (-0.1440575E+01)
 number of electron     559.9999814 magnetization 
 augmentation part       41.5646347 magnetization 

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

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45825.08891866
  -Hartree energ DENC   =    -77444.59325765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1810.92142914
  PAW double counting   =     65560.51905238   -65163.54924619
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5572.63979680
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.52413364 eV

  energy without entropy =     -847.53572948  energy(sigma->0) =     -847.52799892


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




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



 eigenvalue-minimisations  :  3174
 total energy-change (2. order) : 0.3360059E+00  (-0.9604112E-01)
 number of electron     559.9999812 magnetization 
 augmentation part       41.7781184 magnetization 

 Broyden mixing:
  rms(total) = 0.59328E+00    rms(broyden)= 0.59327E+00
  rms(prec ) = 0.61056E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5586
  1.0866  1.0866  2.5027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45825.08891866
  -Hartree energ DENC   =    -77541.66632503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1814.89833287
  PAW double counting   =     75600.98636871   -75204.07097223
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5479.15321755
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.18812774 eV

  energy without entropy =     -847.19972358  energy(sigma->0) =     -847.19199302


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.4557683E-01  (-0.4114353E-01)
 number of electron     559.9999812 magnetization 
 augmentation part       41.7029483 magnetization 

 Broyden mixing:
  rms(total) = 0.85712E-01    rms(broyden)= 0.85668E-01
  rms(prec ) = 0.96196E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5026
  2.5202  1.0380  1.0380  1.4140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45825.08891866
  -Hartree energ DENC   =    -77666.07959777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.82457106
  PAW double counting   =     83448.80192437   -83052.46001620
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5360.04711785
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.14255092 eV

  energy without entropy =     -847.15414676  energy(sigma->0) =     -847.14641620


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




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



 eigenvalue-minimisations  :  3138
 total energy-change (2. order) :-0.6592918E-02  (-0.7133091E-02)
 number of electron     559.9999813 magnetization 
 augmentation part       41.6598053 magnetization 

 Broyden mixing:
  rms(total) = 0.58920E-01    rms(broyden)= 0.58890E-01
  rms(prec ) = 0.67119E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3862
  2.5538  1.6725  1.0279  1.0279  0.6487

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45825.08891866
  -Hartree energ DENC   =    -77689.18827396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.37061770
  PAW double counting   =     82997.82004136   -82601.44018990
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5337.52902452
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.14914383 eV

  energy without entropy =     -847.16073967  energy(sigma->0) =     -847.15300911


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.1488807E-03  (-0.6459094E-03)
 number of electron     559.9999812 magnetization 
 augmentation part       41.6733587 magnetization 

 Broyden mixing:
  rms(total) = 0.33368E-01    rms(broyden)= 0.33365E-01
  rms(prec ) = 0.42190E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4760
  2.5008  2.2572  1.0313  1.0313  1.0178  1.0178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45825.08891866
  -Hartree energ DENC   =    -77699.85953870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.47457436
  PAW double counting   =     82789.02335487   -82392.56198795
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5327.04308303
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.14899495 eV

  energy without entropy =     -847.16059079  energy(sigma->0) =     -847.15286023


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) :-0.1429981E-02  (-0.7049092E-03)
 number of electron     559.9999812 magnetization 
 augmentation part       41.6739863 magnetization 

 Broyden mixing:
  rms(total) = 0.11716E-01    rms(broyden)= 0.11703E-01
  rms(prec ) = 0.20757E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5035
  2.9518  2.5200  1.1470  1.1470  0.9004  0.9291  0.9291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45825.08891866
  -Hartree energ DENC   =    -77716.82681907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.61427122
  PAW double counting   =     82470.72800246   -82074.20006518
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5310.28349985
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.15042493 eV

  energy without entropy =     -847.16202077  energy(sigma->0) =     -847.15429021


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




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



 eigenvalue-minimisations  :  3174
 total energy-change (2. order) :-0.3307221E-02  (-0.4280150E-03)
 number of electron     559.9999812 magnetization 
 augmentation part       41.6791564 magnetization 

 Broyden mixing:
  rms(total) = 0.13383E-01    rms(broyden)= 0.13377E-01
  rms(prec ) = 0.17533E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5047
  3.1234  2.5409  1.1572  1.1572  1.1430  1.1430  0.8863  0.8863

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45825.08891866
  -Hartree energ DENC   =    -77729.30318748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.68439263
  PAW double counting   =     82375.36591584   -81978.78977021
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5297.92876844
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.15373216 eV

  energy without entropy =     -847.16532800  energy(sigma->0) =     -847.15759744


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




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



 eigenvalue-minimisations  :  3138
 total energy-change (2. order) :-0.3956198E-02  (-0.2875799E-03)
 number of electron     559.9999812 magnetization 
 augmentation part       41.6784677 magnetization 

 Broyden mixing:
  rms(total) = 0.93433E-02    rms(broyden)= 0.93347E-02
  rms(prec ) = 0.12229E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6066
  3.5208  2.4229  2.2659  1.1418  1.1418  0.9002  1.0268  1.0197  1.0197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45825.08891866
  -Hartree energ DENC   =    -77736.58040017
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.71059012
  PAW double counting   =     82424.08924068   -82027.51265233
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5290.68215214
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.15768835 eV

  energy without entropy =     -847.16928419  energy(sigma->0) =     -847.16155363


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) :-0.4904837E-02  (-0.1276915E-03)
 number of electron     559.9999812 magnetization 
 augmentation part       41.6764819 magnetization 

 Broyden mixing:
  rms(total) = 0.37507E-02    rms(broyden)= 0.37445E-02
  rms(prec ) = 0.54613E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7108
  4.7971  2.7714  2.4848  1.0800  1.0800  1.0850  1.0850  0.9199  0.9199  0.8850

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45825.08891866
  -Hartree energ DENC   =    -77745.31248230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.74537074
  PAW double counting   =     82523.15840640   -82126.58949821
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5281.98207531
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.16259319 eV

  energy without entropy =     -847.17418903  energy(sigma->0) =     -847.16645847


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.2144362E-02  (-0.3967349E-04)
 number of electron     559.9999812 magnetization 
 augmentation part       41.6752146 magnetization 

 Broyden mixing:
  rms(total) = 0.36538E-02    rms(broyden)= 0.36525E-02
  rms(prec ) = 0.43283E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7080
  5.3092  2.8214  2.4717  1.0090  1.0090  1.1432  1.1432  1.0306  1.0306  0.8595
  0.9609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45825.08891866
  -Hartree energ DENC   =    -77749.23526745
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.74925391
  PAW double counting   =     82536.60897398   -82140.04409173
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5278.06129174
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.16473755 eV

  energy without entropy =     -847.17633339  energy(sigma->0) =     -847.16860283


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




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



 eigenvalue-minimisations  :  3075
 total energy-change (2. order) :-0.1032562E-02  (-0.1926180E-04)
 number of electron     559.9999812 magnetization 
 augmentation part       41.6754061 magnetization 

 Broyden mixing:
  rms(total) = 0.24658E-02    rms(broyden)= 0.24641E-02
  rms(prec ) = 0.29431E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7298
  5.6469  2.8261  2.4585  1.3685  1.3685  1.2455  1.0581  1.0581  0.8755  0.8755
  0.9880  0.9880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45825.08891866
  -Hartree energ DENC   =    -77750.34594333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.74464352
  PAW double counting   =     82522.38169605   -82125.81741944
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5276.94643241
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.16577012 eV

  energy without entropy =     -847.17736596  energy(sigma->0) =     -847.16963540


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




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



 eigenvalue-minimisations  :  2364
 total energy-change (2. order) :-0.7364452E-03  (-0.2657252E-05)
 number of electron     559.9999812 magnetization 
 augmentation part       41.6756354 magnetization 

 Broyden mixing:
  rms(total) = 0.13597E-02    rms(broyden)= 0.13595E-02
  rms(prec ) = 0.17290E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8689
  6.8726  3.2328  2.5259  2.4734  0.9628  0.9628  1.1850  1.1850  1.0433  1.0433
  0.8699  0.9693  0.9693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45825.08891866
  -Hartree energ DENC   =    -77751.03519786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.74136093
  PAW double counting   =     82511.97558288   -82115.41218537
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5276.25375263
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.16650656 eV

  energy without entropy =     -847.17810240  energy(sigma->0) =     -847.17037184


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




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



 eigenvalue-minimisations  :  2661
 total energy-change (2. order) :-0.5496558E-03  (-0.3826954E-05)
 number of electron     559.9999812 magnetization 
 augmentation part       41.6759678 magnetization 

 Broyden mixing:
  rms(total) = 0.74382E-03    rms(broyden)= 0.74318E-03
  rms(prec ) = 0.89048E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8620
  7.1025  3.3944  2.6139  2.4779  1.2682  1.2682  0.9863  0.9863  1.0304  1.0304
  0.8718  0.8718  1.0830  1.0830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45825.08891866
  -Hartree energ DENC   =    -77751.74946814
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.73877506
  PAW double counting   =     82504.92860861   -82108.36602708
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5275.53663015
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.16705622 eV

  energy without entropy =     -847.17865206  energy(sigma->0) =     -847.17092150


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




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



 eigenvalue-minimisations  :  2733
 total energy-change (2. order) :-0.9820254E-04  (-0.3450638E-05)
 number of electron     559.9999812 magnetization 
 augmentation part       41.6757064 magnetization 

 Broyden mixing:
  rms(total) = 0.70545E-03    rms(broyden)= 0.70422E-03
  rms(prec ) = 0.77991E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8196
  7.3540  3.5144  2.8057  2.4765  1.2778  1.2778  0.9835  0.9835  1.1180  1.1180
  0.9505  0.8924  0.8924  0.8248  0.8248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45825.08891866
  -Hartree energ DENC   =    -77751.88788809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.74168165
  PAW double counting   =     82506.22716200   -82109.66434999
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5275.40144548
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.16715442 eV

  energy without entropy =     -847.17875026  energy(sigma->0) =     -847.17101970


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




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



 eigenvalue-minimisations  :  2004
 total energy-change (2. order) :-0.3199290E-04  (-0.3588192E-06)
 number of electron     559.9999812 magnetization 
 augmentation part       41.6758581 magnetization 

 Broyden mixing:
  rms(total) = 0.60729E-03    rms(broyden)= 0.60725E-03
  rms(prec ) = 0.65541E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8177
  7.3992  3.7031  2.8224  2.4530  1.4465  1.3366  1.3366  1.0580  1.0580  0.8572
  0.8961  0.8961  0.9760  0.9760  0.9342  0.9342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45825.08891866
  -Hartree energ DENC   =    -77751.93513505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.74133488
  PAW double counting   =     82505.52185378   -82108.95800872
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5275.35491679
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.16718641 eV

  energy without entropy =     -847.17878225  energy(sigma->0) =     -847.17105169


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




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



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.1940335E-04  (-0.2093166E-06)
 number of electron     559.9999812 magnetization 
 augmentation part       41.6758838 magnetization 

 Broyden mixing:
  rms(total) = 0.28762E-03    rms(broyden)= 0.28750E-03
  rms(prec ) = 0.32278E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9010
  7.8510  4.6530  2.9267  2.4906  2.1595  1.2779  1.2779  1.0030  1.0030  1.0217
  1.0217  0.8702  0.8702  0.9895  0.9895  0.9559  0.9559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45825.08891866
  -Hartree energ DENC   =    -77751.97188917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.74189330
  PAW double counting   =     82507.50467620   -82110.94032438
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5275.31924725
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.16720582 eV

  energy without entropy =     -847.17880166  energy(sigma->0) =     -847.17107110


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




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



 eigenvalue-minimisations  :  1977
 total energy-change (2. order) :-0.9047682E-05  (-0.1614968E-06)
 number of electron     559.9999812 magnetization 
 augmentation part       41.6758838 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45825.08891866
  -Hartree energ DENC   =    -77752.03358810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.74246432
  PAW double counting   =     82508.11037475   -82111.54572597
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5275.25842536
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.16721486 eV

  energy without entropy =     -847.17881070  energy(sigma->0) =     -847.17108014


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




 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 -90.3019       2 -90.2957       3 -90.2438       4 -89.9472       5 -90.0550
       6 -90.2155       7 -90.4170       8 -90.1754       9 -90.2364      10 -90.2272
      11 -89.9181      12 -90.4361      13 -90.2025      14 -90.3612      15 -90.4550
      16 -90.2767      17 -91.1886      18 -89.9637      19 -90.3945      20 -90.1871
      21 -90.4720      22 -90.2396      23 -90.1674      24 -90.6564      25 -89.9411
      26 -90.5834      27 -90.1805      28 -91.2015      29 -90.7843      30 -90.6905
      31 -90.5380      32 -75.4326      33 -76.3074      34 -76.1466      35 -75.9988
      36 -76.4482      37 -76.1157      38 -76.1383      39 -75.9499      40 -76.0560
      41 -76.2286      42 -76.0636      43 -75.6967      44 -76.1914      45 -76.3058
      46 -76.1913      47 -76.7461      48 -75.4623      49 -75.9619      50 -76.0975
      51 -76.1892      52 -76.4125      53 -76.2098      54 -76.1547      55 -76.2195
      56 -76.0428      57 -76.3468      58 -76.0425      59 -76.3648      60 -76.1138
      61 -76.0668      62 -76.5106      63 -75.4649      64 -76.5144      65 -76.1288
      66 -76.9368      67 -76.5038      68 -76.4285      69 -76.1119      70 -76.5987
      71 -76.0660      72 -76.3704      73 -76.0512      74 -76.5475      75 -76.2703
      76 -76.7777      77 -76.2872      78 -76.3851      79 -75.4921      80 -76.1087
      81 -76.0832      82 -76.5189      83 -76.4847      84 -76.2436      85 -76.1550
      86 -76.9444      87 -76.0409      88 -76.5357      89 -76.0328      90 -76.4942
      91 -76.1751      92 -76.3196      93 -76.1851      94 -76.2707      95 -76.6051
      96 -76.5972      97 -76.2933      98 -76.3963      99 -76.0503     100 -76.5105
     101 -74.7790     102 -38.9204     103 -40.6574     104 -38.9560     105 -40.6055
     106 -38.9382     107 -40.7098     108 -38.9674     109 -40.6873     110 -40.5033
     111 -40.3177     112 -40.5558     113 -40.2922     114 -40.1798     115 -40.7003
     116 -38.5455     117 -39.1443
 
 
 
 E-fermi :  -1.2829     XC(G=0):  -6.1512     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4429      2.00000
      2     -21.8725      2.00000
      3     -21.8647      2.00000
      4     -21.7320      2.00000
      5     -21.6376      2.00000
      6     -21.6100      2.00000
      7     -21.5607      2.00000
      8     -21.4757      2.00000
      9     -21.4536      2.00000
     10     -21.4069      2.00000
     11     -21.3841      2.00000
     12     -21.3572      2.00000
     13     -21.3006      2.00000
     14     -21.2231      2.00000
     15     -21.1261      2.00000
     16     -21.1032      2.00000
     17     -21.1002      2.00000
     18     -21.0808      2.00000
     19     -21.0421      2.00000
     20     -21.0147      2.00000
     21     -20.9536      2.00000
     22     -20.8794      2.00000
     23     -20.8733      2.00000
     24     -20.7791      2.00000
     25     -20.7677      2.00000
     26     -20.7321      2.00000
     27     -20.6410      2.00000
     28     -20.5698      2.00000
     29     -20.5446      2.00000
     30     -20.5053      2.00000
     31     -20.4720      2.00000
     32     -20.4147      2.00000
     33     -20.3887      2.00000
     34     -20.3574      2.00000
     35     -20.3303      2.00000
     36     -20.3273      2.00000
     37     -20.2997      2.00000
     38     -20.2534      2.00000
     39     -20.1771      2.00000
     40     -20.1557      2.00000
     41     -20.1465      2.00000
     42     -20.1312      2.00000
     43     -20.1221      2.00000
     44     -20.0719      2.00000
     45     -20.0602      2.00000
     46     -20.0237      2.00000
     47     -19.9978      2.00000
     48     -19.9721      2.00000
     49     -19.9567      2.00000
     50     -19.9446      2.00000
     51     -19.9134      2.00000
     52     -19.9023      2.00000
     53     -19.8826      2.00000
     54     -19.8530      2.00000
     55     -19.8455      2.00000
     56     -19.8096      2.00000
     57     -19.8029      2.00000
     58     -19.7764      2.00000
     59     -19.7604      2.00000
     60     -19.7330      2.00000
     61     -19.7251      2.00000
     62     -19.6911      2.00000
     63     -19.6875      2.00000
     64     -19.6769      2.00000
     65     -19.6543      2.00000
     66     -19.6482      2.00000
     67     -19.5726      2.00000
     68     -19.5615      2.00000
     69     -19.5409      2.00000
     70     -19.4921      2.00000
     71     -11.7163      2.00000
     72     -11.2883      2.00000
     73     -11.1673      2.00000
     74     -10.9767      2.00000
     75     -10.9363      2.00000
     76     -10.9076      2.00000
     77     -10.8803      2.00000
     78     -10.7756      2.00000
     79     -10.7669      2.00000
     80     -10.7335      2.00000
     81     -10.4963      2.00000
     82     -10.0987      2.00000
     83     -10.0029      2.00000
     84      -9.9772      2.00000
     85      -9.9680      2.00000
     86      -9.9474      2.00000
     87      -9.9334      2.00000
     88      -9.8665      2.00000
     89      -9.8591      2.00000
     90      -9.7195      2.00000
     91      -9.6510      2.00000
     92      -9.5399      2.00000
     93      -9.1484      2.00000
     94      -9.0713      2.00000
     95      -8.9667      2.00000
     96      -8.9335      2.00000
     97      -8.8607      2.00000
     98      -8.8250      2.00000
     99      -8.8116      2.00000
    100      -8.7478      2.00000
    101      -8.7266      2.00000
    102      -8.6505      2.00000
    103      -8.5930      2.00000
    104      -8.5121      2.00000
    105      -8.4650      2.00000
    106      -8.3849      2.00000
    107      -8.2996      2.00000
    108      -8.2343      2.00000
    109      -8.1638      2.00000
    110      -8.1229      2.00000
    111      -8.1143      2.00000
    112      -8.0369      2.00000
    113      -8.0194      2.00000
    114      -7.9910      2.00000
    115      -7.9779      2.00000
    116      -7.9618      2.00000
    117      -7.9410      2.00000
    118      -7.9155      2.00000
    119      -7.8878      2.00000
    120      -7.8818      2.00000
    121      -7.8665      2.00000
    122      -7.8347      2.00000
    123      -7.8092      2.00000
    124      -7.7777      2.00000
    125      -7.7259      2.00000
    126      -7.6909      2.00000
    127      -7.6751      2.00000
    128      -7.6299      2.00000
    129      -7.5985      2.00000
    130      -7.5443      2.00000
    131      -7.5280      2.00000
    132      -7.4786      2.00000
    133      -7.4692      2.00000
    134      -7.4211      2.00000
    135      -7.4103      2.00000
    136      -7.3608      2.00000
    137      -7.2738      2.00000
    138      -7.2299      2.00000
    139      -7.1500      2.00000
    140      -7.1356      2.00000
    141      -6.9430      2.00000
    142      -6.6670      2.00000
    143      -6.2377      2.00000
    144      -6.0209      2.00000
    145      -5.9666      2.00000
    146      -5.8099      2.00000
    147      -5.7478      2.00000
    148      -5.7391      2.00000
    149      -5.6837      2.00000
    150      -5.6646      2.00000
    151      -5.6204      2.00000
    152      -5.6116      2.00000
    153      -5.5581      2.00000
    154      -5.5167      2.00000
    155      -5.5004      2.00000
    156      -5.4664      2.00000
    157      -5.4468      2.00000
    158      -5.4380      2.00000
    159      -5.3900      2.00000
    160      -5.3873      2.00000
    161      -5.3706      2.00000
    162      -5.3564      2.00000
    163      -5.3480      2.00000
    164      -5.3071      2.00000
    165      -5.2372      2.00000
    166      -5.2338      2.00000
    167      -5.2043      2.00000
    168      -5.1680      2.00000
    169      -5.0966      2.00000
    170      -5.0616      2.00000
    171      -5.0446      2.00000
    172      -5.0313      2.00000
    173      -5.0133      2.00000
    174      -4.9908      2.00000
    175      -4.9757      2.00000
    176      -4.9387      2.00000
    177      -4.9117      2.00000
    178      -4.8981      2.00000
    179      -4.8619      2.00000
    180      -4.8503      2.00000
    181      -4.8320      2.00000
    182      -4.8216      2.00000
    183      -4.8028      2.00000
    184      -4.7936      2.00000
    185      -4.7349      2.00000
    186      -4.7165      2.00000
    187      -4.7005      2.00000
    188      -4.6928      2.00000
    189      -4.6801      2.00000
    190      -4.6727      2.00000
    191      -4.6312      2.00000
    192      -4.6037      2.00000
    193      -4.5791      2.00000
    194      -4.5738      2.00000
    195      -4.5317      2.00000
    196      -4.5071      2.00000
    197      -4.4952      2.00000
    198      -4.4567      2.00000
    199      -4.4397      2.00000
    200      -4.4272      2.00000
    201      -4.3921      2.00000
    202      -4.3765      2.00000
    203      -4.3526      2.00000
    204      -4.3278      2.00000
    205      -4.3152      2.00000
    206      -4.2889      2.00000
    207      -4.2770      2.00000
    208      -4.2446      2.00000
    209      -4.2389      2.00000
    210      -4.2083      2.00000
    211      -4.1792      2.00000
    212      -4.1531      2.00000
    213      -4.1334      2.00000
    214      -4.1048      2.00000
    215      -4.0770      2.00000
    216      -4.0437      2.00000
    217      -4.0179      2.00000
    218      -3.9717      2.00000
    219      -3.9607      2.00000
    220      -3.9352      2.00000
    221      -3.9096      2.00000
    222      -3.9005      2.00000
    223      -3.8588      2.00000
    224      -3.8520      2.00000
    225      -3.8404      2.00000
    226      -3.8187      2.00000
    227      -3.8000      2.00000
    228      -3.7748      2.00000
    229      -3.7396      2.00000
    230      -3.7281      2.00000
    231      -3.7075      2.00000
    232      -3.6938      2.00000
    233      -3.6637      2.00000
    234      -3.6469      2.00000
    235      -3.6069      2.00000
    236      -3.5983      2.00000
    237      -3.5663      2.00000
    238      -3.5564      2.00000
    239      -3.5342      2.00000
    240      -3.4945      2.00000
    241      -3.4747      2.00000
    242      -3.4638      2.00000
    243      -3.4319      2.00000
    244      -3.4225      2.00000
    245      -3.4121      2.00000
    246      -3.3832      2.00000
    247      -3.3721      2.00000
    248      -3.3392      2.00000
    249      -3.3173      2.00000
    250      -3.3076      2.00000
    251      -3.2858      2.00000
    252      -3.2572      2.00000
    253      -3.2386      2.00000
    254      -3.2140      2.00000
    255      -3.1963      2.00000
    256      -3.1656      2.00000
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    258      -3.1320      2.00000
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    260      -3.0774      2.00000
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    262      -3.0510      2.00000
    263      -3.0267      2.00000
    264      -3.0034      2.00000
    265      -2.9902      2.00000
    266      -2.9791      2.00000
    267      -2.9639      2.00000
    268      -2.9440      2.00000
    269      -2.8656      2.00000
    270      -2.8385      2.00000
    271      -2.8032      2.00000
    272      -2.7444      2.00000
    273      -2.7131      2.00000
    274      -2.6872      2.00000
    275      -2.6528      2.00000
    276      -2.5559      2.00000
    277      -2.4970      2.00000
    278      -2.4525      2.00000
    279      -2.4194      2.00000
    280      -1.4512      1.99996
    281       2.5454     -0.00000
    282       3.1387     -0.00000
    283       3.6206     -0.00000
    284       3.9970     -0.00000
    285       4.3721      0.00000
    286       4.4668      0.00000
    287       4.4970      0.00000
    288       4.5668      0.00000
    289       4.6054      0.00000
    290       4.8075      0.00000
    291       4.8399      0.00000
    292       5.0848      0.00000
    293       5.1636      0.00000
    294       5.1960      0.00000
    295       5.2406      0.00000
    296       5.2948      0.00000
    297       5.3671      0.00000
    298       5.3775      0.00000
    299       5.4464      0.00000
    300       5.4842      0.00000
    301       5.5902      0.00000
    302       5.6387      0.00000
    303       5.7122      0.00000
    304       5.7181      0.00000
    305       5.8540      0.00000
    306       5.9073      0.00000
    307       5.9837      0.00000
    308       6.0230      0.00000
    309       6.0812      0.00000
    310       6.1092      0.00000
    311       6.1930      0.00000
    312       6.2257      0.00000
    313       6.2496      0.00000
    314       6.2601      0.00000
    315       6.3405      0.00000
    316       6.3550      0.00000
    317       6.3721      0.00000
    318       6.4166      0.00000
    319       6.4532      0.00000
    320       6.5215      0.00000
    321       6.5456      0.00000
    322       6.5606      0.00000
    323       6.5677      0.00000
    324       6.5953      0.00000
    325       6.6367      0.00000
    326       6.6529      0.00000
    327       6.6634      0.00000
    328       6.7592      0.00000
    329       6.7648      0.00000
    330       6.8065      0.00000
    331       6.8288      0.00000
    332       6.8436      0.00000
    333       6.8597      0.00000
    334       6.8812      0.00000
    335       6.8838      0.00000
    336       6.9222      0.00000
    337       6.9941      0.00000
    338       7.0078      0.00000
    339       7.0629      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4258      2.00000
      2     -21.9462      2.00000
      3     -21.7992      2.00000
      4     -21.6963      2.00000
      5     -21.6899      2.00000
      6     -21.5876      2.00000
      7     -21.5483      2.00000
      8     -21.5067      2.00000
      9     -21.4251      2.00000
     10     -21.3758      2.00000
     11     -21.3437      2.00000
     12     -21.3107      2.00000
     13     -21.2928      2.00000
     14     -21.2864      2.00000
     15     -21.2568      2.00000
     16     -21.2306      2.00000
     17     -21.1991      2.00000
     18     -21.1667      2.00000
     19     -20.9867      2.00000
     20     -20.9581      2.00000
     21     -20.8508      2.00000
     22     -20.8237      2.00000
     23     -20.8095      2.00000
     24     -20.7790      2.00000
     25     -20.6978      2.00000
     26     -20.6749      2.00000
     27     -20.6420      2.00000
     28     -20.5993      2.00000
     29     -20.5805      2.00000
     30     -20.5367      2.00000
     31     -20.4629      2.00000
     32     -20.4309      2.00000
     33     -20.4058      2.00000
     34     -20.3445      2.00000
     35     -20.3107      2.00000
     36     -20.2882      2.00000
     37     -20.2372      2.00000
     38     -20.2279      2.00000
     39     -20.2024      2.00000
     40     -20.1964      2.00000
     41     -20.1496      2.00000
     42     -20.1152      2.00000
     43     -20.0972      2.00000
     44     -20.0662      2.00000
     45     -20.0274      2.00000
     46     -20.0166      2.00000
     47     -20.0056      2.00000
     48     -19.9827      2.00000
     49     -19.9686      2.00000
     50     -19.9590      2.00000
     51     -19.9167      2.00000
     52     -19.9131      2.00000
     53     -19.8847      2.00000
     54     -19.8707      2.00000
     55     -19.8460      2.00000
     56     -19.8174      2.00000
     57     -19.8099      2.00000
     58     -19.7694      2.00000
     59     -19.7556      2.00000
     60     -19.7446      2.00000
     61     -19.7314      2.00000
     62     -19.7236      2.00000
     63     -19.7204      2.00000
     64     -19.6882      2.00000
     65     -19.6648      2.00000
     66     -19.6435      2.00000
     67     -19.5636      2.00000
     68     -19.5619      2.00000
     69     -19.5395      2.00000
     70     -19.4920      2.00000
     71     -11.5040      2.00000
     72     -11.3804      2.00000
     73     -11.2081      2.00000
     74     -11.0719      2.00000
     75     -10.9862      2.00000
     76     -10.9089      2.00000
     77     -10.6981      2.00000
     78     -10.6485      2.00000
     79     -10.5959      2.00000
     80     -10.5774      2.00000
     81     -10.5644      2.00000
     82     -10.5104      2.00000
     83     -10.4259      2.00000
     84     -10.3467      2.00000
     85     -10.0161      2.00000
     86      -9.9521      2.00000
     87      -9.8713      2.00000
     88      -9.7690      2.00000
     89      -9.6498      2.00000
     90      -9.3290      2.00000
     91      -9.2623      2.00000
     92      -9.2160      2.00000
     93      -9.1839      2.00000
     94      -9.1608      2.00000
     95      -9.1505      2.00000
     96      -9.1106      2.00000
     97      -9.0719      2.00000
     98      -8.9378      2.00000
     99      -8.8134      2.00000
    100      -8.7771      2.00000
    101      -8.7336      2.00000
    102      -8.6695      2.00000
    103      -8.6020      2.00000
    104      -8.5367      2.00000
    105      -8.4704      2.00000
    106      -8.3527      2.00000
    107      -8.2421      2.00000
    108      -8.2366      2.00000
    109      -8.1448      2.00000
    110      -8.1066      2.00000
    111      -8.0806      2.00000
    112      -8.0290      2.00000
    113      -8.0236      2.00000
    114      -8.0144      2.00000
    115      -7.9895      2.00000
    116      -7.9517      2.00000
    117      -7.9180      2.00000
    118      -7.9088      2.00000
    119      -7.8727      2.00000
    120      -7.8598      2.00000
    121      -7.8261      2.00000
    122      -7.7995      2.00000
    123      -7.7728      2.00000
    124      -7.7406      2.00000
    125      -7.7288      2.00000
    126      -7.7099      2.00000
    127      -7.6947      2.00000
    128      -7.6572      2.00000
    129      -7.6318      2.00000
    130      -7.5654      2.00000
    131      -7.5594      2.00000
    132      -7.5017      2.00000
    133      -7.4556      2.00000
    134      -7.4287      2.00000
    135      -7.4183      2.00000
    136      -7.4070      2.00000
    137      -7.3296      2.00000
    138      -7.1975      2.00000
    139      -7.1409      2.00000
    140      -7.1171      2.00000
    141      -6.9290      2.00000
    142      -6.7054      2.00000
    143      -6.1662      2.00000
    144      -6.0441      2.00000
    145      -5.9458      2.00000
    146      -5.8306      2.00000
    147      -5.7641      2.00000
    148      -5.7227      2.00000
    149      -5.6973      2.00000
    150      -5.6708      2.00000
    151      -5.6491      2.00000
    152      -5.6122      2.00000
    153      -5.5566      2.00000
    154      -5.5325      2.00000
    155      -5.5072      2.00000
    156      -5.4603      2.00000
    157      -5.4261      2.00000
    158      -5.3803      2.00000
    159      -5.3498      2.00000
    160      -5.3440      2.00000
    161      -5.3258      2.00000
    162      -5.3148      2.00000
    163      -5.2847      2.00000
    164      -5.2453      2.00000
    165      -5.2391      2.00000
    166      -5.2058      2.00000
    167      -5.1846      2.00000
    168      -5.1688      2.00000
    169      -5.1311      2.00000
    170      -5.1177      2.00000
    171      -5.1082      2.00000
    172      -5.0655      2.00000
    173      -5.0538      2.00000
    174      -5.0345      2.00000
    175      -5.0044      2.00000
    176      -4.9877      2.00000
    177      -4.9768      2.00000
    178      -4.9453      2.00000
    179      -4.9186      2.00000
    180      -4.8702      2.00000
    181      -4.8384      2.00000
    182      -4.8353      2.00000
    183      -4.8090      2.00000
    184      -4.7594      2.00000
    185      -4.7482      2.00000
    186      -4.7331      2.00000
    187      -4.6813      2.00000
    188      -4.6742      2.00000
    189      -4.6441      2.00000
    190      -4.6215      2.00000
    191      -4.5995      2.00000
    192      -4.5770      2.00000
    193      -4.5326      2.00000
    194      -4.5177      2.00000
    195      -4.5055      2.00000
    196      -4.4903      2.00000
    197      -4.4697      2.00000
    198      -4.4619      2.00000
    199      -4.4372      2.00000
    200      -4.4257      2.00000
    201      -4.3853      2.00000
    202      -4.3586      2.00000
    203      -4.3490      2.00000
    204      -4.3335      2.00000
    205      -4.2920      2.00000
    206      -4.2829      2.00000
    207      -4.2570      2.00000
    208      -4.2274      2.00000
    209      -4.2225      2.00000
    210      -4.2055      2.00000
    211      -4.1593      2.00000
    212      -4.1427      2.00000
    213      -4.1224      2.00000
    214      -4.1066      2.00000
    215      -4.0779      2.00000
    216      -4.0695      2.00000
    217      -4.0569      2.00000
    218      -4.0496      2.00000
    219      -3.9682      2.00000
    220      -3.9481      2.00000
    221      -3.9088      2.00000
    222      -3.8715      2.00000
    223      -3.8571      2.00000
    224      -3.8544      2.00000
    225      -3.8348      2.00000
    226      -3.8220      2.00000
    227      -3.8139      2.00000
    228      -3.8091      2.00000
    229      -3.7760      2.00000
    230      -3.7322      2.00000
    231      -3.7289      2.00000
    232      -3.7126      2.00000
    233      -3.6702      2.00000
    234      -3.6644      2.00000
    235      -3.6482      2.00000
    236      -3.6177      2.00000
    237      -3.5970      2.00000
    238      -3.5647      2.00000
    239      -3.5376      2.00000
    240      -3.5178      2.00000
    241      -3.4887      2.00000
    242      -3.4713      2.00000
    243      -3.4301      2.00000
    244      -3.4085      2.00000
    245      -3.3795      2.00000
    246      -3.3586      2.00000
    247      -3.3412      2.00000
    248      -3.3263      2.00000
    249      -3.3107      2.00000
    250      -3.2939      2.00000
    251      -3.2764      2.00000
    252      -3.2661      2.00000
    253      -3.2454      2.00000
    254      -3.2044      2.00000
    255      -3.1695      2.00000
    256      -3.1635      2.00000
    257      -3.1308      2.00000
    258      -3.1097      2.00000
    259      -3.0828      2.00000
    260      -3.0767      2.00000
    261      -3.0661      2.00000
    262      -3.0551      2.00000
    263      -3.0373      2.00000
    264      -3.0066      2.00000
    265      -2.9877      2.00000
    266      -2.9773      2.00000
    267      -2.9441      2.00000
    268      -2.9232      2.00000
    269      -2.8772      2.00000
    270      -2.8726      2.00000
    271      -2.8022      2.00000
    272      -2.7808      2.00000
    273      -2.7279      2.00000
    274      -2.6514      2.00000
    275      -2.6274      2.00000
    276      -2.5790      2.00000
    277      -2.5100      2.00000
    278      -2.4608      2.00000
    279      -2.4577      2.00000
    280      -1.4511      1.99955
    281       2.8339     -0.00000
    282       3.5623     -0.00000
    283       3.6630     -0.00000
    284       3.7229     -0.00000
    285       3.9641     -0.00000
    286       4.1815      0.00000
    287       4.3218      0.00000
    288       4.7454      0.00000
    289       4.7577      0.00000
    290       4.7759      0.00000
    291       4.8301      0.00000
    292       4.8564      0.00000
    293       4.9174      0.00000
    294       5.0912      0.00000
    295       5.1610      0.00000
    296       5.2978      0.00000
    297       5.3718      0.00000
    298       5.4558      0.00000
    299       5.5549      0.00000
    300       5.6308      0.00000
    301       5.6723      0.00000
    302       5.7323      0.00000
    303       5.7719      0.00000
    304       5.7890      0.00000
    305       5.8162      0.00000
    306       5.8966      0.00000
    307       5.9877      0.00000
    308       6.0650      0.00000
    309       6.1009      0.00000
    310       6.1284      0.00000
    311       6.1534      0.00000
    312       6.1780      0.00000
    313       6.2520      0.00000
    314       6.2924      0.00000
    315       6.3037      0.00000
    316       6.3685      0.00000
    317       6.4141      0.00000
    318       6.4413      0.00000
    319       6.5141      0.00000
    320       6.5332      0.00000
    321       6.5519      0.00000
    322       6.5915      0.00000
    323       6.6282      0.00000
    324       6.6512      0.00000
    325       6.6750      0.00000
    326       6.7161      0.00000
    327       6.7432      0.00000
    328       6.7625      0.00000
    329       6.7901      0.00000
    330       6.8118      0.00000
    331       6.8309      0.00000
    332       6.8601      0.00000
    333       6.8721      0.00000
    334       6.9066      0.00000
    335       6.9320      0.00000
    336       6.9467      0.00000
    337       6.9712      0.00000
    338       7.0056      0.00000
    339       7.0655      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.4312      2.00000
      2     -21.8776      2.00000
      3     -21.8299      2.00000
      4     -21.7453      2.00000
      5     -21.7082      2.00000
      6     -21.5667      2.00000
      7     -21.5422      2.00000
      8     -21.4855      2.00000
      9     -21.4434      2.00000
     10     -21.3604      2.00000
     11     -21.3579      2.00000
     12     -21.3321      2.00000
     13     -21.2932      2.00000
     14     -21.2839      2.00000
     15     -21.2524      2.00000
     16     -21.2263      2.00000
     17     -21.2005      2.00000
     18     -21.1070      2.00000
     19     -20.9984      2.00000
     20     -20.9646      2.00000
     21     -20.8838      2.00000
     22     -20.8613      2.00000
     23     -20.7894      2.00000
     24     -20.7582      2.00000
     25     -20.7227      2.00000
     26     -20.6872      2.00000
     27     -20.6325      2.00000
     28     -20.5855      2.00000
     29     -20.5683      2.00000
     30     -20.5338      2.00000
     31     -20.4817      2.00000
     32     -20.4579      2.00000
     33     -20.3944      2.00000
     34     -20.3579      2.00000
     35     -20.3128      2.00000
     36     -20.2576      2.00000
     37     -20.2354      2.00000
     38     -20.2305      2.00000
     39     -20.2085      2.00000
     40     -20.2066      2.00000
     41     -20.1589      2.00000
     42     -20.1205      2.00000
     43     -20.0853      2.00000
     44     -20.0408      2.00000
     45     -20.0295      2.00000
     46     -20.0140      2.00000
     47     -19.9942      2.00000
     48     -19.9697      2.00000
     49     -19.9411      2.00000
     50     -19.9311      2.00000
     51     -19.9074      2.00000
     52     -19.8953      2.00000
     53     -19.8830      2.00000
     54     -19.8648      2.00000
     55     -19.8438      2.00000
     56     -19.8383      2.00000
     57     -19.8223      2.00000
     58     -19.7848      2.00000
     59     -19.7698      2.00000
     60     -19.7656      2.00000
     61     -19.7525      2.00000
     62     -19.7400      2.00000
     63     -19.6830      2.00000
     64     -19.6598      2.00000
     65     -19.6459      2.00000
     66     -19.6234      2.00000
     67     -19.6141      2.00000
     68     -19.5849      2.00000
     69     -19.5615      2.00000
     70     -19.4817      2.00000
     71     -11.5366      2.00000
     72     -11.4336      2.00000
     73     -11.2130      2.00000
     74     -11.0481      2.00000
     75     -10.8818      2.00000
     76     -10.8663      2.00000
     77     -10.7404      2.00000
     78     -10.6602      2.00000
     79     -10.5949      2.00000
     80     -10.5197      2.00000
     81     -10.5126      2.00000
     82     -10.5013      2.00000
     83     -10.4685      2.00000
     84     -10.4493      2.00000
     85      -9.9852      2.00000
     86      -9.9424      2.00000
     87      -9.9127      2.00000
     88      -9.8567      2.00000
     89      -9.4102      2.00000
     90      -9.3489      2.00000
     91      -9.3225      2.00000
     92      -9.2579      2.00000
     93      -9.2101      2.00000
     94      -9.1827      2.00000
     95      -9.1236      2.00000
     96      -9.1033      2.00000
     97      -9.0858      2.00000
     98      -8.9117      2.00000
     99      -8.8549      2.00000
    100      -8.7257      2.00000
    101      -8.6159      2.00000
    102      -8.5545      2.00000
    103      -8.4682      2.00000
    104      -8.4581      2.00000
    105      -8.4232      2.00000
    106      -8.3932      2.00000
    107      -8.3647      2.00000
    108      -8.3541      2.00000
    109      -8.3061      2.00000
    110      -8.2088      2.00000
    111      -8.1723      2.00000
    112      -8.1294      2.00000
    113      -8.0705      2.00000
    114      -8.0169      2.00000
    115      -7.9716      2.00000
    116      -7.9478      2.00000
    117      -7.9215      2.00000
    118      -7.8702      2.00000
    119      -7.8492      2.00000
    120      -7.8330      2.00000
    121      -7.8188      2.00000
    122      -7.7930      2.00000
    123      -7.7646      2.00000
    124      -7.7431      2.00000
    125      -7.7231      2.00000
    126      -7.7146      2.00000
    127      -7.6745      2.00000
    128      -7.6392      2.00000
    129      -7.6042      2.00000
    130      -7.5978      2.00000
    131      -7.5797      2.00000
    132      -7.5139      2.00000
    133      -7.4924      2.00000
    134      -7.4116      2.00000
    135      -7.3806      2.00000
    136      -7.3591      2.00000
    137      -7.3479      2.00000
    138      -7.2225      2.00000
    139      -7.1491      2.00000
    140      -7.1398      2.00000
    141      -6.9545      2.00000
    142      -6.6609      2.00000
    143      -6.1906      2.00000
    144      -6.0315      2.00000
    145      -5.9689      2.00000
    146      -5.8749      2.00000
    147      -5.7539      2.00000
    148      -5.6712      2.00000
    149      -5.6411      2.00000
    150      -5.5967      2.00000
    151      -5.5869      2.00000
    152      -5.5635      2.00000
    153      -5.5474      2.00000
    154      -5.5335      2.00000
    155      -5.5002      2.00000
    156      -5.4699      2.00000
    157      -5.4503      2.00000
    158      -5.4094      2.00000
    159      -5.3982      2.00000
    160      -5.3789      2.00000
    161      -5.3455      2.00000
    162      -5.3170      2.00000
    163      -5.2974      2.00000
    164      -5.2403      2.00000
    165      -5.2036      2.00000
    166      -5.1747      2.00000
    167      -5.1677      2.00000
    168      -5.1463      2.00000
    169      -5.1293      2.00000
    170      -5.1028      2.00000
    171      -5.0745      2.00000
    172      -5.0594      2.00000
    173      -5.0338      2.00000
    174      -5.0130      2.00000
    175      -4.9886      2.00000
    176      -4.9569      2.00000
    177      -4.9338      2.00000
    178      -4.9200      2.00000
    179      -4.8970      2.00000
    180      -4.8516      2.00000
    181      -4.8344      2.00000
    182      -4.8066      2.00000
    183      -4.7992      2.00000
    184      -4.7747      2.00000
    185      -4.7581      2.00000
    186      -4.7411      2.00000
    187      -4.7210      2.00000
    188      -4.6987      2.00000
    189      -4.6823      2.00000
    190      -4.6715      2.00000
    191      -4.6340      2.00000
    192      -4.6291      2.00000
    193      -4.5879      2.00000
    194      -4.5693      2.00000
    195      -4.5451      2.00000
    196      -4.5129      2.00000
    197      -4.4894      2.00000
    198      -4.4673      2.00000
    199      -4.4449      2.00000
    200      -4.4098      2.00000
    201      -4.3714      2.00000
    202      -4.3477      2.00000
    203      -4.3342      2.00000
    204      -4.3150      2.00000
    205      -4.2811      2.00000
    206      -4.2575      2.00000
    207      -4.2327      2.00000
    208      -4.2019      2.00000
    209      -4.1950      2.00000
    210      -4.1501      2.00000
    211      -4.1453      2.00000
    212      -4.1266      2.00000
    213      -4.1189      2.00000
    214      -4.0914      2.00000
    215      -4.0639      2.00000
    216      -4.0566      2.00000
    217      -4.0319      2.00000
    218      -4.0077      2.00000
    219      -3.9965      2.00000
    220      -3.9839      2.00000
    221      -3.9744      2.00000
    222      -3.9300      2.00000
    223      -3.9263      2.00000
    224      -3.9125      2.00000
    225      -3.8823      2.00000
    226      -3.8450      2.00000
    227      -3.8282      2.00000
    228      -3.7898      2.00000
    229      -3.7341      2.00000
    230      -3.7217      2.00000
    231      -3.6915      2.00000
    232      -3.6868      2.00000
    233      -3.6826      2.00000
    234      -3.6592      2.00000
    235      -3.6165      2.00000
    236      -3.5919      2.00000
    237      -3.5893      2.00000
    238      -3.5672      2.00000
    239      -3.5073      2.00000
    240      -3.4728      2.00000
    241      -3.4583      2.00000
    242      -3.4422      2.00000
    243      -3.4341      2.00000
    244      -3.4110      2.00000
    245      -3.4046      2.00000
    246      -3.3758      2.00000
    247      -3.3421      2.00000
    248      -3.3194      2.00000
    249      -3.3147      2.00000
    250      -3.2975      2.00000
    251      -3.2613      2.00000
    252      -3.2587      2.00000
    253      -3.2359      2.00000
    254      -3.2111      2.00000
    255      -3.1897      2.00000
    256      -3.1744      2.00000
    257      -3.1656      2.00000
    258      -3.1314      2.00000
    259      -3.1263      2.00000
    260      -3.0992      2.00000
    261      -3.0950      2.00000
    262      -3.0674      2.00000
    263      -3.0360      2.00000
    264      -2.9899      2.00000
    265      -2.9718      2.00000
    266      -2.9483      2.00000
    267      -2.9452      2.00000
    268      -2.9147      2.00000
    269      -2.8905      2.00000
    270      -2.8731      2.00000
    271      -2.8581      2.00000
    272      -2.7656      2.00000
    273      -2.7055      2.00000
    274      -2.6722      2.00000
    275      -2.6182      2.00000
    276      -2.6075      2.00000
    277      -2.4841      2.00000
    278      -2.4753      2.00000
    279      -2.4408      2.00000
    280      -1.4515      2.00056
    281       3.0291     -0.00000
    282       3.2750     -0.00000
    283       3.6272     -0.00000
    284       3.6746     -0.00000
    285       4.0752      0.00000
    286       4.1054      0.00000
    287       4.4092      0.00000
    288       4.6278      0.00000
    289       4.7625      0.00000
    290       4.7803      0.00000
    291       4.8099      0.00000
    292       4.8318      0.00000
    293       5.0685      0.00000
    294       5.1442      0.00000
    295       5.2585      0.00000
    296       5.3092      0.00000
    297       5.3837      0.00000
    298       5.4841      0.00000
    299       5.5246      0.00000
    300       5.5907      0.00000
    301       5.6567      0.00000
    302       5.6648      0.00000
    303       5.7317      0.00000
    304       5.7915      0.00000
    305       5.8841      0.00000
    306       5.9037      0.00000
    307       5.9326      0.00000
    308       5.9998      0.00000
    309       6.0320      0.00000
    310       6.1065      0.00000
    311       6.1831      0.00000
    312       6.2502      0.00000
    313       6.2869      0.00000
    314       6.3067      0.00000
    315       6.3867      0.00000
    316       6.3937      0.00000
    317       6.4204      0.00000
    318       6.4647      0.00000
    319       6.4678      0.00000
    320       6.4899      0.00000
    321       6.5279      0.00000
    322       6.5349      0.00000
    323       6.6120      0.00000
    324       6.6376      0.00000
    325       6.6519      0.00000
    326       6.6689      0.00000
    327       6.7292      0.00000
    328       6.7552      0.00000
    329       6.7826      0.00000
    330       6.7963      0.00000
    331       6.8065      0.00000
    332       6.8394      0.00000
    333       6.8547      0.00000
    334       6.9352      0.00000
    335       6.9401      0.00000
    336       6.9774      0.00000
    337       6.9948      0.00000
    338       7.0350      0.00000
    339       7.0675      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.4152      2.00000
      2     -21.9175      2.00000
      3     -21.7912      2.00000
      4     -21.7208      2.00000
      5     -21.6607      2.00000
      6     -21.6341      2.00000
      7     -21.5523      2.00000
      8     -21.4935      2.00000
      9     -21.4707      2.00000
     10     -21.4367      2.00000
     11     -21.3823      2.00000
     12     -21.3557      2.00000
     13     -21.2988      2.00000
     14     -21.2770      2.00000
     15     -21.2152      2.00000
     16     -21.1701      2.00000
     17     -21.1268      2.00000
     18     -21.0963      2.00000
     19     -21.0597      2.00000
     20     -20.9632      2.00000
     21     -20.9384      2.00000
     22     -20.8979      2.00000
     23     -20.8076      2.00000
     24     -20.7663      2.00000
     25     -20.7104      2.00000
     26     -20.6594      2.00000
     27     -20.6314      2.00000
     28     -20.5590      2.00000
     29     -20.5103      2.00000
     30     -20.4809      2.00000
     31     -20.4470      2.00000
     32     -20.4140      2.00000
     33     -20.3908      2.00000
     34     -20.3758      2.00000
     35     -20.3452      2.00000
     36     -20.3050      2.00000
     37     -20.2337      2.00000
     38     -20.1957      2.00000
     39     -20.1582      2.00000
     40     -20.1098      2.00000
     41     -20.1060      2.00000
     42     -20.1030      2.00000
     43     -20.0880      2.00000
     44     -20.0622      2.00000
     45     -20.0564      2.00000
     46     -20.0478      2.00000
     47     -20.0206      2.00000
     48     -19.9915      2.00000
     49     -19.9709      2.00000
     50     -19.9403      2.00000
     51     -19.9282      2.00000
     52     -19.9111      2.00000
     53     -19.8875      2.00000
     54     -19.8694      2.00000
     55     -19.8475      2.00000
     56     -19.8345      2.00000
     57     -19.8232      2.00000
     58     -19.7915      2.00000
     59     -19.7685      2.00000
     60     -19.7537      2.00000
     61     -19.7447      2.00000
     62     -19.7383      2.00000
     63     -19.7338      2.00000
     64     -19.7174      2.00000
     65     -19.6334      2.00000
     66     -19.6142      2.00000
     67     -19.6079      2.00000
     68     -19.5827      2.00000
     69     -19.5617      2.00000
     70     -19.4809      2.00000
     71     -11.3878      2.00000
     72     -11.2137      2.00000
     73     -11.1516      2.00000
     74     -11.0942      2.00000
     75     -11.0629      2.00000
     76     -10.8891      2.00000
     77     -10.8378      2.00000
     78     -10.8149      2.00000
     79     -10.7534      2.00000
     80     -10.7009      2.00000
     81     -10.4957      2.00000
     82     -10.4209      2.00000
     83     -10.3234      2.00000
     84     -10.2915      2.00000
     85     -10.0154      2.00000
     86      -9.9728      2.00000
     87      -9.8460      2.00000
     88      -9.7203      2.00000
     89      -9.5408      2.00000
     90      -9.4557      2.00000
     91      -9.4261      2.00000
     92      -9.2694      2.00000
     93      -9.2397      2.00000
     94      -9.1226      2.00000
     95      -9.0736      2.00000
     96      -8.9719      2.00000
     97      -8.9244      2.00000
     98      -8.8436      2.00000
     99      -8.7873      2.00000
    100      -8.7566      2.00000
    101      -8.7084      2.00000
    102      -8.6909      2.00000
    103      -8.5998      2.00000
    104      -8.4667      2.00000
    105      -8.4441      2.00000
    106      -8.4217      2.00000
    107      -8.3495      2.00000
    108      -8.3183      2.00000
    109      -8.3117      2.00000
    110      -8.2141      2.00000
    111      -8.1533      2.00000
    112      -8.0698      2.00000
    113      -7.9814      2.00000
    114      -7.9794      2.00000
    115      -7.9608      2.00000
    116      -7.9343      2.00000
    117      -7.9135      2.00000
    118      -7.9032      2.00000
    119      -7.8753      2.00000
    120      -7.8452      2.00000
    121      -7.8148      2.00000
    122      -7.8039      2.00000
    123      -7.7729      2.00000
    124      -7.7628      2.00000
    125      -7.7217      2.00000
    126      -7.6874      2.00000
    127      -7.6781      2.00000
    128      -7.6455      2.00000
    129      -7.6369      2.00000
    130      -7.6035      2.00000
    131      -7.5825      2.00000
    132      -7.5062      2.00000
    133      -7.5009      2.00000
    134      -7.4451      2.00000
    135      -7.3910      2.00000
    136      -7.3804      2.00000
    137      -7.3762      2.00000
    138      -7.1689      2.00000
    139      -7.1429      2.00000
    140      -7.1390      2.00000
    141      -6.9478      2.00000
    142      -6.7050      2.00000
    143      -6.1149      2.00000
    144      -6.0382      2.00000
    145      -5.9370      2.00000
    146      -5.8422      2.00000
    147      -5.7473      2.00000
    148      -5.7331      2.00000
    149      -5.6636      2.00000
    150      -5.6157      2.00000
    151      -5.5971      2.00000
    152      -5.5580      2.00000
    153      -5.5431      2.00000
    154      -5.5027      2.00000
    155      -5.4965      2.00000
    156      -5.4915      2.00000
    157      -5.4326      2.00000
    158      -5.3995      2.00000
    159      -5.3716      2.00000
    160      -5.3327      2.00000
    161      -5.3070      2.00000
    162      -5.3016      2.00000
    163      -5.2710      2.00000
    164      -5.2515      2.00000
    165      -5.2275      2.00000
    166      -5.2209      2.00000
    167      -5.1970      2.00000
    168      -5.1661      2.00000
    169      -5.1526      2.00000
    170      -5.1261      2.00000
    171      -5.1088      2.00000
    172      -5.0827      2.00000
    173      -5.0446      2.00000
    174      -5.0083      2.00000
    175      -4.9886      2.00000
    176      -4.9301      2.00000
    177      -4.9130      2.00000
    178      -4.9019      2.00000
    179      -4.8770      2.00000
    180      -4.8518      2.00000
    181      -4.8333      2.00000
    182      -4.8176      2.00000
    183      -4.8058      2.00000
    184      -4.7995      2.00000
    185      -4.7633      2.00000
    186      -4.7529      2.00000
    187      -4.7372      2.00000
    188      -4.7139      2.00000
    189      -4.6760      2.00000
    190      -4.6594      2.00000
    191      -4.6456      2.00000
    192      -4.6176      2.00000
    193      -4.5685      2.00000
    194      -4.5587      2.00000
    195      -4.5279      2.00000
    196      -4.4689      2.00000
    197      -4.4428      2.00000
    198      -4.4345      2.00000
    199      -4.4117      2.00000
    200      -4.3940      2.00000
    201      -4.3644      2.00000
    202      -4.3323      2.00000
    203      -4.3307      2.00000
    204      -4.2919      2.00000
    205      -4.2631      2.00000
    206      -4.2509      2.00000
    207      -4.2237      2.00000
    208      -4.2036      2.00000
    209      -4.1871      2.00000
    210      -4.1864      2.00000
    211      -4.1760      2.00000
    212      -4.1458      2.00000
    213      -4.1404      2.00000
    214      -4.1334      2.00000
    215      -4.1043      2.00000
    216      -4.0484      2.00000
    217      -4.0267      2.00000
    218      -4.0011      2.00000
    219      -3.9715      2.00000
    220      -3.9547      2.00000
    221      -3.9440      2.00000
    222      -3.9229      2.00000
    223      -3.8933      2.00000
    224      -3.8887      2.00000
    225      -3.8673      2.00000
    226      -3.8569      2.00000
    227      -3.8173      2.00000
    228      -3.8085      2.00000
    229      -3.7788      2.00000
    230      -3.7714      2.00000
    231      -3.7188      2.00000
    232      -3.7145      2.00000
    233      -3.7007      2.00000
    234      -3.6744      2.00000
    235      -3.6649      2.00000
    236      -3.6218      2.00000
    237      -3.5953      2.00000
    238      -3.5561      2.00000
    239      -3.5510      2.00000
    240      -3.5249      2.00000
    241      -3.4990      2.00000
    242      -3.4644      2.00000
    243      -3.4352      2.00000
    244      -3.4120      2.00000
    245      -3.3815      2.00000
    246      -3.3783      2.00000
    247      -3.3335      2.00000
    248      -3.3175      2.00000
    249      -3.2954      2.00000
    250      -3.2675      2.00000
    251      -3.2325      2.00000
    252      -3.2272      2.00000
    253      -3.2090      2.00000
    254      -3.1832      2.00000
    255      -3.1805      2.00000
    256      -3.1633      2.00000
    257      -3.1384      2.00000
    258      -3.1256      2.00000
    259      -3.1114      2.00000
    260      -3.0981      2.00000
    261      -3.0652      2.00000
    262      -3.0552      2.00000
    263      -3.0338      2.00000
    264      -2.9880      2.00000
    265      -2.9768      2.00000
    266      -2.9545      2.00000
    267      -2.9343      2.00000
    268      -2.9239      2.00000
    269      -2.8903      2.00000
    270      -2.8769      2.00000
    271      -2.8713      2.00000
    272      -2.7974      2.00000
    273      -2.7226      2.00000
    274      -2.7142      2.00000
    275      -2.5694      2.00000
    276      -2.5520      2.00000
    277      -2.5311      2.00000
    278      -2.4962      2.00000
    279      -2.4866      2.00000
    280      -1.4512      1.99993
    281       3.2476     -0.00000
    282       3.5245     -0.00000
    283       3.9981     -0.00000
    284       4.0528      0.00000
    285       4.0909      0.00000
    286       4.1092      0.00000
    287       4.1200      0.00000
    288       4.1975      0.00000
    289       4.4263      0.00000
    290       4.4761      0.00000
    291       4.6545      0.00000
    292       4.6880      0.00000
    293       4.8250      0.00000
    294       4.9863      0.00000
    295       5.1059      0.00000
    296       5.2225      0.00000
    297       5.3125      0.00000
    298       5.3799      0.00000
    299       5.4771      0.00000
    300       5.6147      0.00000
    301       5.6483      0.00000
    302       5.6661      0.00000
    303       5.7251      0.00000
    304       5.8399      0.00000
    305       5.9807      0.00000
    306       6.0047      0.00000
    307       6.1212      0.00000
    308       6.1281      0.00000
    309       6.2045      0.00000
    310       6.2631      0.00000
    311       6.2659      0.00000
    312       6.3198      0.00000
    313       6.3289      0.00000
    314       6.3745      0.00000
    315       6.3974      0.00000
    316       6.4639      0.00000
    317       6.4806      0.00000
    318       6.5157      0.00000
    319       6.5387      0.00000
    320       6.5624      0.00000
    321       6.5905      0.00000
    322       6.6339      0.00000
    323       6.6804      0.00000
    324       6.7164      0.00000
    325       6.7216      0.00000
    326       6.7554      0.00000
    327       6.7610      0.00000
    328       6.7891      0.00000
    329       6.8101      0.00000
    330       6.8646      0.00000
    331       6.8867      0.00000
    332       6.8956      0.00000
    333       6.9184      0.00000
    334       6.9392      0.00000
    335       6.9510      0.00000
    336       6.9816      0.00000
    337       6.9917      0.00000
    338       7.0000      0.00000
    339       7.0740      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  -0.032
 -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   6.440   0.023  -0.014  -2.147  -0.010
  0.074  -0.041  -0.119   0.023   5.974   0.046  -0.010  -1.964
 -0.082   0.047  -1.968  -0.014   0.046   0.667   0.005  -0.017
 -0.008   0.005  -0.014  -2.147  -0.010   0.005   0.736   0.003
 -0.032   0.019   0.046  -0.010  -1.964  -0.017   0.003   0.666


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   483.59719   483.59719   483.59719
  Ewald   57479.47265 57432.26146-69086.83376   -91.08814   432.91419  -162.80618
  Hartree 67425.51939 67138.70687-56812.07206    -2.75211   458.16392  -105.68639
  E(xc)   -2610.92186 -2609.43034 -2611.00779     0.54041    -0.14510    -0.36145
  Local  ************************117999.20430    96.34155  -908.93019   238.55624
  n-local  -800.36405  -795.50260  -781.01282   -10.75308    -4.21457     0.00654
  augment   335.40905   332.24553   329.49371     1.10751     1.51938     1.89739
  Kinetic 10531.59654 10480.09364 10437.91214    15.01803    22.72855    27.22652
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -18.8385225    -24.8251068    -40.7190896      8.4141794      2.0361705     -1.1673302
  in kB      -13.5682882    -17.8800755    -29.3275837      6.0602424      1.4665348     -0.8407598
  external PRESSURE =     -20.2586492 kB  Pullay stress =       0.0000000 kB


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

  length of vectors
     9.744320000  9.744320000 23.427680000     0.102623888  0.102623888  0.042684551


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.487E+01 0.111E+02 0.733E+02   -.441E+01 -.103E+02 -.732E+02   -.446E+00 -.742E+00 -.449E-01   -.144E-04 -.111E-03 -.279E-03
   0.231E+01 0.782E+01 0.231E+03   -.247E+01 -.761E+01 -.231E+03   0.778E-01 -.258E+00 -.311E+00   -.206E-04 -.581E-04 0.164E-03
   0.442E+02 0.563E+02 -.458E+03   -.442E+02 -.574E+02 0.458E+03   0.246E-01 0.102E+01 0.259E+00   0.915E-06 -.315E-03 0.403E-03
   0.247E+01 -.905E+01 0.508E+03   -.280E+01 0.117E+02 -.509E+03   0.320E+00 -.270E+01 0.146E+01   0.114E-03 -.710E-04 0.219E-03
   0.187E+02 0.292E+00 -.774E+02   -.158E+02 0.112E+01 0.780E+02   -.294E+01 -.881E+00 -.117E+01   -.108E-03 -.842E-04 -.513E-03
   0.814E+01 0.284E+00 0.375E+03   -.796E+01 -.102E+00 -.375E+03   -.188E+00 -.169E+00 0.288E+00   -.802E-04 -.317E-04 0.394E-03
   -.716E+01 0.527E+01 -.214E+03   0.529E+00 -.243E+01 0.215E+03   0.663E+01 -.288E+01 -.101E+01   0.110E-03 -.180E-03 -.152E-03
   -.357E+00 -.216E+00 0.740E+02   0.225E+00 -.233E-01 -.738E+02   0.200E-01 -.448E-02 0.109E-01   0.142E-04 0.668E-04 -.250E-03
   -.341E+00 0.558E+01 0.227E+03   0.208E+00 -.523E+01 -.227E+03   0.103E+00 -.347E+00 -.266E+00   0.320E-05 -.958E-05 0.208E-03
   0.238E+02 -.672E+02 -.455E+03   -.260E+02 0.659E+02 0.453E+03   0.223E+01 0.126E+01 0.131E+01   0.879E-04 0.410E-03 0.883E-03
   0.329E+01 -.146E+02 0.509E+03   -.351E+01 0.172E+02 -.510E+03   0.230E+00 -.262E+01 0.162E+01   0.108E-03 0.185E-03 0.807E-04
   0.971E+01 0.343E+01 -.104E+03   -.922E+01 -.383E+01 0.103E+03   -.118E+00 0.220E+00 0.892E+00   -.154E-03 0.507E-04 -.221E-03
   0.661E+01 -.218E+01 0.373E+03   -.655E+01 0.217E+01 -.374E+03   -.764E-01 -.199E-01 0.373E+00   -.752E-04 0.130E-03 0.362E-03
   0.141E+01 0.220E+02 -.271E+03   -.112E+01 -.207E+02 0.273E+03   -.258E+00 -.130E+01 -.143E+01   -.221E-04 0.792E-04 0.216E-04
   -.408E+01 -.162E+01 0.812E+02   0.415E+01 0.117E+01 -.817E+02   -.338E-01 0.412E+00 0.260E+00   0.544E-04 -.827E-04 -.191E-03
   -.649E+01 0.634E+01 0.227E+03   0.649E+01 -.606E+01 -.227E+03   0.685E-01 -.317E+00 0.246E+00   -.853E-06 -.278E-04 0.173E-03
   -.458E+02 0.862E+02 -.495E+03   0.429E+02 -.823E+02 0.493E+03   0.284E+01 -.386E+01 0.250E+01   -.257E-04 -.227E-03 0.284E-03
   -.601E+01 -.429E+01 0.511E+03   0.561E+01 0.709E+01 -.513E+03   0.439E+00 -.281E+01 0.157E+01   0.563E-04 -.135E-03 0.329E-03
   0.763E+00 -.171E+02 -.650E+02   -.152E+01 0.183E+02 0.646E+02   0.487E+00 -.360E+00 0.284E+00   0.816E-04 -.146E-03 -.481E-03
   -.125E+01 0.711E+00 0.381E+03   0.129E+01 -.681E+00 -.380E+03   -.296E-01 0.365E-01 -.337E+00   -.393E-04 -.370E-04 0.419E-03
   -.116E+02 -.243E+02 -.230E+03   0.143E+02 0.238E+02 0.228E+03   -.266E+01 0.465E+00 0.162E+01   -.324E-04 -.102E-03 -.165E-03
   -.261E+01 -.855E+01 0.742E+02   0.243E+01 0.755E+01 -.739E+02   0.120E+00 0.920E+00 -.199E+00   0.669E-04 0.124E-03 -.294E-03
   -.222E-03 0.451E+01 0.232E+03   0.377E+00 -.429E+01 -.232E+03   -.304E+00 -.205E+00 0.237E+00   -.478E-04 0.257E-04 0.185E-03
   -.390E+02 -.686E+02 -.480E+03   0.345E+02 0.703E+02 0.483E+03   0.452E+01 -.172E+01 -.336E+01   0.326E-04 0.201E-03 0.722E-03
   -.677E+01 -.682E+01 0.512E+03   0.624E+01 0.961E+01 -.513E+03   0.580E+00 -.280E+01 0.159E+01   0.394E-04 0.132E-03 0.223E-03
   -.342E+01 0.459E+01 -.103E+03   0.239E+01 -.609E+01 0.102E+03   0.140E+01 0.851E+00 0.238E+01   0.793E-04 0.640E-04 -.330E-03
   -.263E+01 -.643E+01 0.385E+03   0.242E+01 0.607E+01 -.385E+03   0.221E+00 0.365E+00 -.634E-01   -.542E-04 0.130E-03 0.440E-03
   -.242E+02 0.132E+02 -.281E+03   0.218E+02 -.142E+02 0.280E+03   0.250E+01 0.105E+01 0.877E+00   0.265E-04 0.873E-04 -.112E-03
   -.234E+02 0.221E+02 -.558E+03   0.266E+02 -.215E+02 0.556E+03   -.325E+01 -.583E+00 0.228E+01   -.242E-04 0.135E-03 0.757E-03
   -.721E+01 0.642E+02 -.575E+03   0.483E+01 -.633E+02 0.572E+03   0.239E+01 -.103E+01 0.292E+01   0.296E-05 -.201E-03 0.604E-03
   0.156E+02 -.154E+02 -.564E+03   -.136E+02 0.171E+02 0.564E+03   -.225E+01 -.171E+01 0.531E+00   -.237E-03 0.358E-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   0.987E-04 -.251E-03 -.205E-03
   0.522E+02 -.246E+02 -.116E+03   -.626E+02 0.368E+02 0.129E+03   0.102E+02 -.122E+02 -.128E+02   -.233E-03 -.219E-03 -.502E-03
   0.108E+03 0.536E+01 0.457E+03   -.132E+03 -.708E+01 -.457E+03   0.240E+02 0.172E+01 -.257E+00   -.172E-04 -.930E-04 0.504E-03
   0.939E+02 0.976E+02 -.346E+03   -.104E+03 -.107E+03 0.327E+03   0.105E+02 0.969E+01 0.189E+02   -.751E-04 -.566E-03 0.200E-03
   -.377E+02 0.793E+02 0.862E+03   0.311E+02 -.108E+03 -.848E+03   0.655E+01 0.291E+02 -.145E+02   0.763E-04 -.188E-03 -.292E-03
   -.615E+02 -.288E+02 0.698E+02   0.800E+02 0.385E+02 -.788E+02   -.184E+02 -.980E+01 0.893E+01   -.114E-03 -.213E-03 -.675E-03
   -.858E+02 0.649E+01 0.447E+03   0.107E+03 -.906E+01 -.447E+03   -.211E+02 0.250E+01 -.722E-01   0.221E-05 -.105E-03 0.573E-03
   0.284E+02 -.269E+02 -.619E+03   -.205E+02 0.139E+02 0.634E+03   -.789E+01 0.129E+02 -.154E+02   0.171E-04 0.321E-03 0.746E-03
   0.166E+02 0.975E+02 0.708E+03   -.203E+02 -.120E+03 -.712E+03   0.370E+01 0.230E+02 0.436E+01   -.610E-04 -.311E-04 0.652E-03
   0.633E+02 -.107E+02 -.916E+02   -.773E+02 0.796E+01 0.761E+02   0.135E+02 0.207E+01 0.166E+02   0.203E-03 -.100E-03 -.847E-03
   0.168E+02 -.936E+02 0.640E+03   -.185E+02 0.115E+03 -.636E+03   0.176E+01 -.212E+02 -.443E+01   -.110E-03 -.767E-04 0.583E-03
   0.475E+02 -.925E+02 -.325E+03   -.522E+02 0.111E+03 0.341E+03   0.468E+01 -.180E+02 -.159E+02   -.154E-03 -.967E-04 -.487E-03
   -.213E+02 0.978E+02 0.159E+03   0.282E+02 -.120E+03 -.150E+03   -.679E+01 0.217E+02 -.899E+01   0.240E-04 -.112E-03 -.188E-03
   0.792E+02 0.868E+02 -.867E+03   -.821E+02 -.711E+02 0.898E+03   0.284E+01 -.157E+02 -.314E+02   0.259E-03 -.643E-03 0.858E-03
   -.255E+02 -.454E+02 0.302E+03   0.320E+02 0.586E+02 -.313E+03   -.655E+01 -.131E+02 0.106E+02   -.680E-04 -.201E-03 0.936E-06
   -.547E+02 0.108E+03 -.953E+03   0.587E+02 -.116E+03 0.976E+03   -.399E+01 0.738E+01 -.225E+02   0.975E-04 0.555E-05 0.763E-03
   0.902E+02 -.464E+02 0.891E+03   -.116E+03 0.420E+02 -.912E+03   0.262E+02 0.444E+01 0.204E+02   0.243E-03 -.296E-03 0.203E-03
   0.732E+02 -.459E+02 -.694E+02   -.885E+02 0.551E+02 0.787E+02   0.150E+02 -.896E+01 -.986E+01   -.126E-03 0.237E-03 -.641E-03
   0.103E+03 -.253E+00 0.455E+03   -.127E+03 -.121E+01 -.454E+03   0.241E+02 0.151E+01 -.445E+00   0.419E-04 0.115E-03 0.559E-03
   -.635E+02 -.144E+02 -.446E+03   0.798E+02 0.260E+01 0.434E+03   -.161E+02 0.118E+02 0.118E+02   0.927E-05 0.590E-03 0.460E-03
   -.455E+02 0.853E+02 0.859E+03   0.397E+02 -.114E+03 -.843E+03   0.583E+01 0.288E+02 -.159E+02   0.162E-03 0.362E-03 -.525E-03
   -.519E+02 -.408E+02 0.577E+02   0.665E+02 0.514E+02 -.686E+02   -.146E+02 -.104E+02 0.110E+02   -.158E-03 0.201E-03 -.344E-03
   -.892E+02 0.391E+01 0.446E+03   0.111E+03 -.564E+01 -.446E+03   -.219E+02 0.170E+01 -.196E+00   -.110E-04 0.525E-04 0.595E-03
   -.677E+02 0.785E+02 -.699E+03   0.885E+02 -.860E+02 0.715E+03   -.208E+02 0.750E+01 -.166E+02   -.907E-04 -.225E-03 0.685E-03
   0.983E+01 0.949E+02 0.693E+03   -.121E+02 -.118E+03 -.695E+03   0.224E+01 0.232E+02 0.247E+01   -.779E-04 0.269E-03 0.590E-03
   0.478E+02 0.328E+02 -.146E+03   -.596E+02 -.368E+02 0.129E+03   0.119E+02 0.391E+01 0.172E+02   0.117E-03 0.117E-03 -.360E-03
   0.183E+02 -.986E+02 0.646E+03   -.200E+02 0.120E+03 -.643E+03   0.164E+01 -.211E+02 -.376E+01   -.136E-03 0.178E-03 0.476E-03
   0.578E+02 0.141E+02 -.405E+03   -.696E+02 -.122E+02 0.422E+03   0.118E+02 -.185E+01 -.167E+02   -.125E-03 0.135E-03 -.143E-03
   -.356E+02 0.763E+02 0.130E+03   0.450E+02 -.954E+02 -.117E+03   -.933E+01 0.192E+02 -.132E+02   0.612E-04 0.903E-04 -.244E-03
   -.412E+02 -.395E+02 0.344E+03   0.520E+02 0.500E+02 -.360E+03   -.109E+02 -.104E+02 0.159E+02   -.575E-04 0.437E-04 0.154E-03
   -.858E+02 -.524E+02 -.957E+03   0.940E+02 0.590E+02 0.982E+03   -.823E+01 -.665E+01 -.251E+02   0.148E-03 0.416E-03 0.148E-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   0.387E-04 -.208E-03 -.300E-04
   0.529E+02 -.167E+02 -.117E+03   -.660E+02 0.304E+02 0.131E+03   0.132E+02 -.138E+02 -.144E+02   0.216E-03 -.228E-03 -.581E-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   0.877E-04 -.841E-04 0.669E-03
   -.212E+02 0.108E+03 -.354E+03   0.108E+02 -.122E+03 0.335E+03   0.104E+02 0.141E+02 0.185E+02   0.189E-03 -.460E-03 -.153E-03
   -.579E+02 0.821E+02 0.856E+03   0.546E+02 -.111E+03 -.839E+03   0.332E+01 0.289E+02 -.166E+02   0.267E-03 -.275E-03 -.541E-04
   -.790E+02 -.458E+02 0.117E+03   0.971E+02 0.572E+02 -.130E+03   -.180E+02 -.115E+02 0.136E+02   0.940E-04 -.164E-03 -.651E-03
   -.327E+02 0.437E+02 0.344E+03   0.398E+02 -.561E+02 -.328E+03   -.714E+01 0.124E+02 -.156E+02   -.194E-04 -.988E-04 0.376E-03
   -.795E+02 -.103E+03 -.500E+03   0.904E+02 0.127E+03 0.493E+03   -.108E+02 -.234E+02 0.623E+01   -.162E-03 -.498E-04 0.462E-03
   0.167E+00 0.701E+02 0.696E+03   0.262E+00 -.869E+02 -.699E+03   -.376E+00 0.168E+02 0.366E+01   0.774E-04 -.819E-04 0.607E-03
   0.800E+01 0.630E+02 -.129E+03   -.123E+02 -.792E+02 0.115E+03   0.542E+01 0.159E+02 0.124E+02   -.229E-03 -.296E-03 -.417E-03
   0.542E+01 -.822E+02 0.642E+03   -.824E+01 0.102E+03 -.637E+03   0.277E+01 -.197E+02 -.489E+01   0.367E-04 -.136E-03 0.721E-03
   -.948E+01 -.144E+03 -.320E+03   0.203E+01 0.165E+03 0.334E+03   0.746E+01 -.210E+02 -.136E+02   0.193E-03 0.485E-04 -.447E-03
   -.313E+02 0.591E+02 0.146E+03   0.365E+02 -.743E+02 -.134E+03   -.528E+01 0.152E+02 -.118E+02   -.230E-04 -.518E-04 -.830E-04
   0.132E+02 0.206E+03 -.910E+03   -.194E+02 -.230E+03 0.926E+03   0.618E+01 0.240E+02 -.157E+02   -.215E-03 -.629E-03 0.889E-03
   -.146E+02 -.615E+02 0.290E+03   0.180E+02 0.778E+02 -.299E+03   -.332E+01 -.163E+02 0.906E+01   0.757E-04 -.157E-03 0.375E-04
   0.733E+02 0.109E+03 -.100E+04   -.866E+02 -.110E+03 0.103E+04   0.133E+02 0.128E+01 -.297E+02   0.218E-04 -.621E-03 0.137E-02
   0.701E+02 -.465E+02 0.904E+03   -.923E+02 0.407E+02 -.928E+03   0.222E+02 0.588E+01 0.240E+02   -.638E-04 -.322E-03 0.335E-03
   0.467E+02 -.595E+02 -.112E+03   -.579E+02 0.717E+02 0.127E+03   0.110E+02 -.121E+02 -.154E+02   0.250E-03 0.223E-03 -.784E-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   0.442E-04 0.581E-04 0.750E-03
   -.336E+02 0.566E+01 -.495E+03   0.379E+02 -.210E+02 0.484E+03   -.422E+01 0.154E+02 0.106E+02   -.119E-03 0.485E-03 0.588E-03
   -.556E+02 0.823E+02 0.856E+03   0.512E+02 -.111E+03 -.839E+03   0.441E+01 0.289E+02 -.166E+02   0.149E-03 0.356E-03 -.142E-03
   -.600E+02 -.360E+02 0.802E+02   0.751E+02 0.480E+02 -.932E+02   -.151E+02 -.119E+02 0.130E+02   0.149E-04 0.162E-03 -.286E-03
   -.508E+02 0.348E+02 0.358E+03   0.614E+02 -.466E+02 -.345E+03   -.106E+02 0.118E+02 -.133E+02   0.152E-04 0.137E-03 0.441E-03
   -.106E+03 0.573E+02 -.652E+03   0.124E+03 -.654E+02 0.660E+03   -.182E+02 0.806E+01 -.782E+01   0.166E-04 -.314E-03 0.262E-03
   0.468E+01 0.491E+02 0.701E+03   -.474E+01 -.641E+02 -.705E+03   0.121E+00 0.150E+02 0.389E+01   0.899E-04 0.364E-03 0.490E-03
   0.436E+02 0.627E+02 -.179E+03   -.572E+02 -.769E+02 0.164E+03   0.129E+02 0.147E+02 0.173E+02   -.467E-04 0.259E-03 -.507E-03
   0.109E+01 -.922E+02 0.654E+03   -.327E+01 0.113E+03 -.650E+03   0.212E+01 -.205E+02 -.389E+01   0.561E-04 0.190E-03 0.574E-03
   0.255E+02 0.177E+02 -.390E+03   -.359E+02 -.114E+02 0.402E+03   0.103E+02 -.632E+01 -.124E+02   0.100E-03 0.134E-04 -.242E-03
   -.361E+02 0.227E+02 0.127E+03   0.459E+02 -.301E+02 -.112E+03   -.977E+01 0.743E+01 -.144E+02   -.651E-04 0.110E-03 -.117E-03
   0.357E+02 -.912E+02 -.621E+03   -.459E+02 0.903E+02 0.596E+03   0.103E+02 0.850E+00 0.242E+02   0.152E-04 0.635E-03 0.136E-02
   -.231E+02 -.528E+02 0.301E+03   0.287E+02 0.659E+02 -.312E+03   -.563E+01 -.131E+02 0.114E+02   0.543E-04 0.927E-04 0.162E-03
   0.940E+02 -.137E+03 -.872E+03   -.107E+03 0.151E+03 0.890E+03   0.127E+02 -.133E+02 -.185E+02   -.261E-03 0.680E-03 0.166E-02
   -.135E+02 0.912E+02 -.956E+03   0.193E+02 -.962E+02 0.975E+03   -.574E+01 0.493E+01 -.185E+02   -.232E-03 0.154E-03 0.147E-02
   0.128E+01 0.133E+02 -.479E+03   -.236E+02 0.680E+01 0.471E+03   0.223E+02 -.201E+02 0.779E+01   0.670E-04 -.324E-03 0.359E-03
   -.775E+02 -.156E+03 -.949E+03   0.104E+03 0.149E+03 0.977E+03   -.264E+02 0.726E+01 -.279E+02   -.251E-03 -.155E-03 0.762E-03
   -.894E+02 0.961E+01 -.929E+03   0.110E+03 0.219E+02 0.939E+03   -.208E+02 -.315E+02 -.102E+02   -.263E-04 0.109E-03 0.175E-02
   0.977E+02 -.153E+03 -.711E+03   -.111E+03 0.176E+03 0.685E+03   0.137E+02 -.233E+02 0.265E+02   0.264E-03 0.505E-03 0.161E-02
   -.228E+02 -.316E+02 -.915E+03   -.500E+01 0.418E+02 0.937E+03   0.278E+02 -.100E+02 -.217E+02   -.357E-03 0.409E-03 0.115E-02
   0.101E+03 -.101E+03 -.682E+03   -.126E+03 0.120E+03 0.720E+03   0.256E+02 -.186E+02 -.374E+02   -.635E-03 0.428E-03 0.763E-03
   -.120E+02 -.496E+02 0.133E+03   0.142E+02 0.565E+02 -.133E+03   -.212E+01 -.686E+01 -.533E+00   0.138E-04 -.502E-05 -.318E-04
   -.436E+02 -.177E+02 0.210E+03   0.474E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.708E+01   -.128E-04 -.446E-04 -.867E-04
   -.196E+02 -.466E+02 0.140E+03   0.227E+02 0.531E+02 -.140E+03   -.307E+01 -.656E+01 0.131E+00   0.350E-04 0.231E-04 -.126E-04
   -.430E+02 -.137E+02 0.210E+03   0.467E+02 0.156E+02 -.217E+03   -.373E+01 -.196E+01 0.721E+01   0.153E-04 0.623E-04 -.199E-03
   -.145E+02 -.493E+02 0.135E+03   0.168E+02 0.561E+02 -.134E+03   -.229E+01 -.675E+01 -.475E+00   0.275E-04 0.203E-04 -.414E-05
   -.410E+02 -.153E+02 0.212E+03   0.443E+02 0.174E+02 -.219E+03   -.327E+01 -.211E+01 0.739E+01   0.213E-05 -.715E-04 0.149E-05
   -.170E+02 -.484E+02 0.136E+03   0.196E+02 0.551E+02 -.135E+03   -.259E+01 -.670E+01 -.325E+00   -.411E-05 0.288E-04 0.293E-04
   -.419E+02 -.147E+02 0.211E+03   0.453E+02 0.167E+02 -.219E+03   -.338E+01 -.199E+01 0.737E+01   0.539E-05 0.679E-04 -.893E-04
   -.349E+02 0.377E+02 -.270E+02   0.408E+02 -.406E+02 0.226E+02   -.584E+01 0.286E+01 0.436E+01   -.327E-04 -.393E-04 0.269E-04
   0.459E+02 0.543E+02 -.966E+02   -.517E+02 -.589E+02 0.933E+02   0.581E+01 0.462E+01 0.335E+01   -.166E-04 -.118E-03 0.700E-04
   0.472E+02 -.761E+02 -.146E+03   -.522E+02 0.827E+02 0.145E+03   0.497E+01 -.662E+01 0.492E+00   -.102E-03 -.494E-05 0.137E-03
   -.261E+02 0.752E+02 -.164E+03   0.287E+02 -.830E+02 0.164E+03   -.260E+01 0.774E+01 -.566E+00   0.547E-04 -.755E-04 0.280E-03
   0.318E+02 -.263E+01 -.203E+03   -.358E+02 0.686E-01 0.210E+03   0.395E+01 0.254E+01 -.686E+01   -.217E-05 0.543E-04 0.393E-03
   -.875E+02 0.770E+01 -.164E+03   0.951E+02 -.838E+01 0.166E+03   -.783E+01 0.735E+00 -.225E+01   -.695E-04 0.824E-04 0.118E-03
   -.541E+02 0.239E+02 -.121E+03   0.605E+02 -.275E+02 0.122E+03   -.682E+01 0.385E+01 -.400E+00   -.161E-03 0.850E-04 0.112E-03
   0.331E+02 -.223E+02 -.500E+02   -.352E+02 0.225E+02 0.397E+02   0.169E+01 -.438E-01 0.890E+01   -.590E-04 0.663E-04 0.272E-03
 -----------------------------------------------------------------------------------------------
   -.141E+03 -.211E+02 0.101E+03   0.490E-12 -.171E-12 -.128E-12   0.141E+03 0.212E+02 -.101E+03   -.689E-03 0.968E-03 0.257E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.25824      1.24101      9.03691         0.011595      0.081274      0.074334
      3.65212      1.18156      7.18930        -0.085690     -0.053257     -0.080770
      2.94624      0.85301     14.25592        -0.000905      0.008145      0.019735
      0.98910      3.84707      3.50002        -0.006977     -0.017952     -0.034206
      0.92085      3.69558     10.83033        -0.051295      0.525754     -0.584936
      3.43530      3.58730      5.34971        -0.010997      0.011805     -0.084878
      3.37221      3.35598     12.56037         0.004228     -0.043310     -0.061446
      1.26609      6.12413      8.94221        -0.113037     -0.244287      0.231363
      3.70954      6.05660      7.17783        -0.031015      0.002246      0.035136
      3.22782      5.73407     14.48426         0.036807      0.042684      0.153448
      1.11662      8.70475      3.42756         0.000876     -0.009137     -0.042298
      0.87078      8.50959     10.85368         0.371529     -0.176099     -0.039887
      3.51474      8.46827      5.34655        -0.020010     -0.030834     -0.094314
      3.38310      8.16794     12.63369         0.027796     -0.013598      0.007720
      6.09869      1.66134      9.05363         0.034111     -0.040411     -0.229448
      8.48284      0.93746      7.21389         0.069930     -0.035468     -0.115276
      7.93814      1.17923     14.44877        -0.009892      0.007554      0.005608
      5.82459      3.56938      3.47336         0.043853     -0.007923     -0.014927
      5.85726      4.11193     10.79327        -0.268328      0.852400     -0.184086
      8.26296      3.36034      5.36980         0.008917      0.066713     -0.089478
      8.18562      3.43403     12.55329         0.014686      0.010348      0.015165
      6.17059      6.58832      9.01652        -0.061064     -0.082419      0.104280
      8.54518      5.86533      7.14066         0.071513      0.014500      0.012556
      7.96294      6.38108     15.22268         0.075586      0.020687      0.007736
      5.89578      8.44666      3.45139         0.049382     -0.008824      0.001644
      5.76001      8.98597     10.84576         0.373353     -0.648922      0.557475
      8.36136      8.25931      5.29831         0.010847      0.004107     -0.108666
      8.21352      8.33171     12.75382         0.018254     -0.003582      0.010008
      9.40551      3.75750     15.25758        -0.021718      0.025317      0.024026
      5.29384      2.11018     15.17509         0.008065     -0.056427     -0.031303
      5.51814      5.01840     16.26569        -0.280377     -0.006379     -0.244740
      0.70693      0.14143      2.41478        -0.017002     -0.015103      0.022400
      0.80354      0.27316     10.26625        -0.113984     -0.005943     -0.044084
      2.94701      2.33916      6.28181         0.005309      0.007736      0.036242
      2.90174      1.80978     12.92683        -0.010874     -0.012558     -0.002767
      1.51405      2.61122      2.51433         0.000579      0.037479      0.011551
      1.53129      2.68814      9.71572        -0.029427     -0.172148     -0.067886
      4.08418      4.76374      6.26957         0.020762     -0.068185     -0.005622
      3.51121      4.23993     13.93106         0.050317     -0.021271      0.025852
      4.54227      3.00340      4.30632         0.032546     -0.020509      0.011790
      4.37915      3.64663     11.25426        -0.506375     -0.674262      1.178482
      2.17960      4.23687      4.54798        -0.037981      0.019974      0.020854
      1.94998      3.96780     12.01916         0.012717     -0.001704     -0.002537
      2.61443      0.67776      8.34077         0.027982     -0.005822     -0.014612
      1.48160      0.66191     14.94443         0.008373      0.007019     -0.027031
      0.14594      1.40314      7.86828        -0.037380      0.026474     -0.023620
      8.74501      2.23040     15.43047        -0.012492      0.010640     -0.002631
      0.50429      5.06347      2.56386        -0.008799     -0.017451      0.023597
      0.70026      5.12930     10.09721        -0.299801      0.184066     -0.500239
      3.01379      7.22496      6.27768        -0.013098      0.050421     -0.007209
      3.71000      6.70528     13.25228         0.102868     -0.016179      0.072134
      1.62502      7.42434      2.49227         0.003330      0.006586      0.024175
      1.41301      7.57706      9.64875        -0.034743      0.139175      0.046727
      4.11910      9.66193      6.27926         0.020855     -0.024114      0.025730
      3.68313      9.20975     13.84587         0.004545      0.013504      0.000259
      4.65353      7.88023      4.34164         0.015294      0.004233      0.032230
      4.29534      8.47306     11.32413         0.117421     -0.065501      0.022422
      2.28489      9.10392      4.49575        -0.012087      0.025485      0.035054
      1.83443      8.39719     12.16929         0.002573     -0.039242     -0.026010
      2.70938      5.61923      8.39061         0.068391      0.020719     -0.070539
      0.28934      6.25201      7.65414        -0.015504      0.066919     -0.080412
      8.93013      5.20150     15.92986        -0.011676     -0.036889     -0.025639
      5.44646      9.61874      2.44216         0.012165     -0.010975      0.014427
      5.61774      0.77526     10.33697         0.069172     -0.056314      0.256283
      7.97477      1.89250      6.00260        -0.026238      0.024016      0.041302
      7.65852      1.95535     13.02955         0.012036      0.002922      0.006011
      6.34807      2.30089      2.53032        -0.009564      0.026229      0.007235
      6.42912      3.15709      9.60395         0.087100     -0.052771      0.201686
      8.57548      4.32833      6.63677        -0.010782     -0.087010     -0.031715
      9.02282      4.15753     13.72266         0.012371      0.011519     -0.012309
      9.51132      3.20221      4.34874         0.052421     -0.032265      0.004079
      9.23204      3.17467     11.40587         1.084314     -0.335862     -1.731272
      6.98899      3.94268      4.55149        -0.044804      0.013035      0.014995
      6.89220      4.23764     12.04832         0.010626      0.004272     -0.006243
      7.40348      0.94330      8.42361        -0.098107      0.025242      0.085607
      6.50579      0.96414     15.23688        -0.003173      0.013435     -0.022113
      4.96210      1.80524      7.91040         0.077570      0.018124      0.095113
      3.83274      1.48359     15.49642        -0.014247     -0.007389     -0.037027
      5.40975      4.75821      2.47045        -0.008158     -0.002212     -0.007806
      5.73783      5.63544     10.25661        -0.191388      0.061097     -0.330270
      8.05979      6.77225      5.88408        -0.032558      0.040487      0.008372
      8.21354      6.98844     13.70170         0.057146      0.023938     -0.046317
      6.38818      7.16377      2.51243         0.008908      0.017739      0.014253
      6.32809      8.08806      9.62085        -0.013640      0.128176     -0.045180
      8.67768      9.19784      6.59030         0.012102     -0.022286      0.021865
      8.64578      9.52647     13.90775         0.009791      0.018058     -0.003338
      9.60864      8.12604      4.27782         0.060583     -0.026676      0.023524
      9.13650      8.06737     11.37972        -0.697573      0.441885      1.632435
      7.09137      8.85605      4.48321        -0.051239      0.036799      0.003007
      6.76629      8.82081     12.15932         0.004703     -0.002354     -0.009060
      7.57319      6.05444      8.42243        -0.024159     -0.005286     -0.000814
      6.50405      5.66335     15.13712         0.070316     -0.019018     -0.057389
      5.07830      6.63346      7.82361         0.011864      0.022494     -0.042476
      4.07241      5.72614     15.92297         0.004420     -0.038716     -0.056959
      5.55481      3.38130     16.13962         0.090609     -0.017136     -0.012369
      5.25170      2.54624     13.58023        -0.015543     -0.026462     -0.053072
      8.05969      7.56311     16.35296        -0.026877     -0.039279     -0.024285
      1.17987      3.57747     15.79961         0.024441      0.006393      0.001358
      1.70886      6.25149     14.78609         0.086932      0.043193      0.062275
      5.95437      5.34889     17.81005        -0.001525      0.185935      0.017533
      3.50437      6.78490     18.71880         0.832171     -0.342837      1.287970
      1.01464      1.08523      2.51103         0.002784     -0.016342     -0.013396
      1.95568      2.89529      1.69761         0.007101     -0.015390     -0.005088
      0.94436      5.95778      2.56480         0.010445      0.012106     -0.011797
      2.05618      7.67303      1.65822        -0.000259     -0.016111      0.001276
      5.78160      0.81113      2.52924         0.002051     -0.015279     -0.027563
      6.72430      2.56641      1.67514         0.000093     -0.012008      0.003979
      5.78424      5.68039      2.53562         0.012788      0.019667     -0.010695
      6.77779      7.41649      1.65929         0.003848     -0.018443      0.004943
      5.99634      2.17733     13.05466         0.020564     -0.012640     -0.035458
      0.79775      0.10855     14.51900        -0.018201     -0.004735      0.002335
      7.46748      8.32864     16.26443         0.013761     -0.006454      0.009845
      1.46882      2.64431     15.85315         0.014374     -0.019878      0.007292
      1.26747      5.93881     15.59441         0.048380     -0.024561      0.097661
      6.89590      5.24996     18.04948        -0.270208      0.061073     -0.043984
      4.36364      6.29593     18.74555        -0.412031      0.300273      0.236364
      3.34357      6.78083     17.78426        -0.460346      0.110330     -1.393267
 -----------------------------------------------------------------------------------
    total drift:                                0.102615      0.032501     -0.007434


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -847.1672148630 eV

  energy  without entropy=     -847.1788107034  energy(sigma->0) =     -847.17108014
 


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




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



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   0.983   0.500   2.114
    4        0.627   0.982   0.503   2.113
    5        0.624   0.997   0.530   2.151
    6        0.619   0.975   0.509   2.103
    7        0.604   0.924   0.471   1.999
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.622   0.964   0.487   2.073
   11        0.627   0.983   0.505   2.115
   12        0.620   0.981   0.515   2.115
   13        0.619   0.975   0.508   2.102
   14        0.622   0.982   0.513   2.117
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.620   0.952   0.476   2.048
   18        0.629   0.982   0.501   2.112
   19        0.622   0.986   0.518   2.126
   20        0.617   0.981   0.519   2.118
   21        0.636   1.031   0.557   2.225
   22        0.619   0.988   0.526   2.134
   23        0.621   0.989   0.524   2.133
   24        0.619   0.945   0.469   2.033
   25        0.629   0.982   0.500   2.112
   26        0.616   0.966   0.502   2.083
   27        0.617   0.981   0.518   2.116
   28        0.601   0.900   0.439   1.940
   29        0.624   0.959   0.477   2.059
   30        0.627   0.975   0.492   2.094
   31        0.624   0.967   0.488   2.078
   32        1.239   2.972   0.009   4.220
   33        1.232   2.999   0.005   4.236
   34        1.235   2.987   0.006   4.227
   35        1.237   2.977   0.006   4.219
   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   3.003   0.006   4.244
   40        1.235   2.990   0.006   4.230
   41        1.234   2.978   0.005   4.216
   42        1.234   2.991   0.005   4.230
   43        1.238   3.006   0.006   4.250
   44        1.235   2.991   0.006   4.232
   45        1.239   2.970   0.010   4.219
   46        1.230   3.004   0.005   4.240
   47        1.236   2.961   0.006   4.203
   48        1.239   2.972   0.009   4.220
   49        1.232   3.001   0.005   4.238
   50        1.235   2.988   0.006   4.228
   51        1.234   2.989   0.005   4.228
   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   2.988   0.007   4.235
   56        1.235   2.991   0.006   4.231
   57        1.233   2.998   0.005   4.236
   58        1.234   2.992   0.005   4.231
   59        1.233   2.992   0.005   4.230
   60        1.236   2.989   0.006   4.231
   61        1.233   3.001   0.005   4.239
   62        1.240   2.950   0.006   4.196
   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   2.997   0.006   4.240
   75        1.232   3.005   0.005   4.242
   76        1.241   2.954   0.007   4.201
   77        1.231   3.005   0.005   4.241
   78        1.244   2.968   0.008   4.220
   79        1.239   2.972   0.009   4.220
   80        1.234   3.001   0.005   4.241
   81        1.235   2.994   0.006   4.235
   82        1.230   2.974   0.005   4.208
   83        1.238   2.973   0.010   4.220
   84        1.234   2.998   0.006   4.237
   85        1.232   2.999   0.005   4.236
   86        1.233   2.950   0.005   4.188
   87        1.229   3.009   0.004   4.242
   88        1.238   2.960   0.006   4.204
   89        1.233   2.995   0.005   4.233
   90        1.229   2.980   0.004   4.214
   91        1.231   3.008   0.005   4.244
   92        1.240   2.986   0.006   4.232
   93        1.231   3.007   0.005   4.242
   94        1.237   2.964   0.006   4.207
   95        1.232   2.991   0.005   4.229
   96        1.244   2.986   0.010   4.240
   97        1.244   2.954   0.011   4.208
   98        1.245   2.959   0.011   4.215
   99        1.243   2.961   0.011   4.215
  100        1.239   2.963   0.010   4.211
  101        1.252   2.939   0.016   4.207
  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   0.154
  114        0.151   0.006   0.000   0.158
  115        0.150   0.006   0.000   0.156
  116        0.152   0.005   0.000   0.157
  117        0.165   0.006   0.000   0.172
--------------------------------------------------
tot         108.14  239.31   16.12  363.56
 

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

   base      :      30000. kBytes
   nonlr-proj:      12075. kBytes
   fftplans  :      26030. kBytes
   grid      :      58576. kBytes
   one-center:        359. kBytes
   wavefun   :     299101. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1058.544
                            User time (sec):      869.932
                          System time (sec):      188.612
                         Elapsed time (sec):     1061.103
  
                   Maximum memory used (kb):      941756.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       306546
                          Major page faults:            0
                 Voluntary context switches:        23266