./iterations/neb0_image02_iter11_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)

Status: running
 vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex                        
  
 MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
 com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
 6685
 
 This VASP executable licensed from Materials Design, Inc.
 
 executed on                        Lin64 date 2025.06.30  22:52:46
 running on    3 total cores
 distrk:  each k-point on    3 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    3 groups


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


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

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

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

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

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

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

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

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


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


 ion  position               nearest neighbor table
   1  0.128  0.128  0.386-  46 1.62  37 1.62  44 1.63  33 1.63
   2  0.374  0.122  0.307-  77 1.62  54 1.63  44 1.63  34 1.63
   3  0.303  0.088  0.609-  55 1.63  45 1.63  35 1.64  78 1.64
   4  0.101  0.395  0.149-  48 1.61  71 1.62  42 1.63  36 1.67
   5  0.094  0.380  0.462-  43 1.59  37 1.62  49 1.63  72 1.63
   6  0.352  0.369  0.228-  42 1.63  38 1.63  40 1.63  34 1.63
   7  0.345  0.345  0.536-  43 1.64  39 1.64  35 1.65  41 1.67
   8  0.129  0.629  0.382-  61 1.62  53 1.62  60 1.63  49 1.63
   9  0.380  0.622  0.306-  93 1.62  38 1.62  50 1.63  60 1.63
  10  0.329  0.590  0.618-  39 1.62  99 1.64  51 1.64  94 1.70
  11  0.114  0.894  0.146-  32 1.61  87 1.62  58 1.63  52 1.67
  12  0.088  0.874  0.463-  53 1.62  33 1.62  88 1.63  59 1.63
  13  0.360  0.870  0.228-  58 1.62  56 1.63  54 1.63  50 1.63
  14  0.346  0.839  0.539-  57 1.62  55 1.62  51 1.63  59 1.63
  15  0.625  0.171  0.387-  75 1.62  77 1.62  68 1.63  64 1.63
  16  0.870  0.097  0.308-  46 1.62  75 1.62  85 1.62  65 1.62
  17  0.814  0.121  0.617-  66 1.64  76 1.65  47 1.65  86 1.66
  18  0.597  0.367  0.148-  79 1.61  73 1.63  40 1.63  67 1.67
  19  0.600  0.423  0.461-  41 1.62  80 1.62  68 1.63  74 1.63
  20  0.847  0.345  0.229-  71 1.62  73 1.62  65 1.62  69 1.62
  21  0.839  0.352  0.536-  72 1.57  74 1.60  70 1.61  66 1.64
  22  0.632  0.677  0.385-  91 1.61  93 1.62  80 1.62  84 1.62
  23  0.876  0.602  0.305-  69 1.62  91 1.62  61 1.62  81 1.62
  24  0.818  0.656  0.650-  92 1.62  97 1.63  82 1.66  62 1.68
  25  0.604  0.867  0.147-  63 1.61  56 1.63  89 1.63  83 1.66
  26  0.590  0.923  0.463-  84 1.62  64 1.62  57 1.62  90 1.66
  27  0.857  0.848  0.226-  87 1.62  89 1.62  81 1.63  85 1.63
  28  0.842  0.855  0.545-  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  0.215  0.648-  95 1.62  78 1.62  96 1.65  76 1.66
  31  0.564  0.514  0.696-  94 1.62  92 1.65  95 1.66 100 1.70
  32  0.072  0.015  0.103- 102 1.00  11 1.61
  33  0.082  0.029  0.438-  12 1.62   1 1.63
  34  0.302  0.241  0.268-   2 1.63   6 1.63
  35  0.299  0.186  0.552-   3 1.64   7 1.65
  36  0.154  0.268  0.107- 103 0.97   4 1.67
  37  0.156  0.276  0.415-   1 1.62   5 1.62
  38  0.418  0.489  0.268-   9 1.62   6 1.63
  39  0.359  0.437  0.595-  10 1.62   7 1.64
  40  0.465  0.309  0.184-   6 1.63  18 1.63
  41  0.448  0.375  0.480-  19 1.62   7 1.67
  42  0.223  0.435  0.194-   6 1.63   4 1.63
  43  0.199  0.407  0.513-   5 1.59   7 1.64
  44  0.267  0.070  0.356-   1 1.63   2 1.63
  45  0.152  0.069  0.638- 111 0.98   3 1.63
  46  0.014  0.145  0.336-  16 1.62   1 1.62
  47  0.897  0.229  0.659-  17 1.65  29 1.67
  48  0.051  0.520  0.110- 104 1.00   4 1.61
  49  0.071  0.527  0.431-   5 1.63   8 1.63
  50  0.308  0.742  0.268-   9 1.63  13 1.63
  51  0.379  0.687  0.564-  14 1.63  10 1.64
  52  0.166  0.762  0.106- 105 0.97  11 1.67
  53  0.144  0.778  0.412-  12 1.62   8 1.62
  54  0.422  0.992  0.268-   2 1.63  13 1.63
  55  0.377  0.945  0.591-  14 1.62   3 1.63
  56  0.477  0.809  0.185-  13 1.63  25 1.63
  57  0.440  0.870  0.483-  14 1.62  26 1.62
  58  0.234  0.935  0.192-  13 1.62  11 1.63
  59  0.187  0.863  0.519-  14 1.63  12 1.63
  60  0.277  0.577  0.358-   8 1.63   9 1.63
  61  0.029  0.642  0.327-  23 1.62   8 1.62
  62  0.919  0.535  0.680-  29 1.66  24 1.68
  63  0.558  0.988  0.104- 106 1.00  25 1.61
  64  0.576  0.080  0.441-  26 1.62  15 1.63
  65  0.817  0.195  0.256-  16 1.62  20 1.62
  66  0.785  0.201  0.556-  21 1.64  17 1.64
  67  0.651  0.237  0.108- 107 0.97  18 1.67
  68  0.659  0.325  0.410-  15 1.63  19 1.63
  69  0.879  0.445  0.283-  23 1.62  20 1.62
  70  0.924  0.427  0.586-  21 1.61  29 1.63
  71  0.975  0.329  0.186-  20 1.62   4 1.62
  72  0.947  0.326  0.487-  21 1.57   5 1.63
  73  0.716  0.405  0.194-  20 1.62  18 1.63
  74  0.706  0.435  0.514-  21 1.60  19 1.63
  75  0.759  0.097  0.360-  15 1.62  16 1.62
  76  0.668  0.099  0.651-  17 1.65  30 1.66
  77  0.508  0.186  0.338-  15 1.62   2 1.62
  78  0.393  0.152  0.662-  30 1.62   3 1.64
  79  0.554  0.489  0.106- 108 1.00  18 1.61
  80  0.588  0.579  0.438-  19 1.62  22 1.62
  81  0.826  0.696  0.251-  23 1.62  27 1.63
  82  0.840  0.717  0.585-  28 1.64  24 1.66
  83  0.655  0.736  0.107- 109 0.97  25 1.66
  84  0.648  0.831  0.411-  26 1.62  22 1.62
  85  0.890  0.944  0.281-  16 1.62  27 1.63
  86  0.887  0.978  0.594-  17 1.66  28 1.72
  87  0.985  0.834  0.183-  27 1.62  11 1.62
  88  0.937  0.828  0.486-  12 1.63  28 1.68
  89  0.727  0.909  0.191-  27 1.62  25 1.63
  90  0.693  0.906  0.519-  28 1.64  26 1.66
  91  0.776  0.622  0.360-  22 1.61  23 1.62
  92  0.670  0.581  0.648-  24 1.62  31 1.65
  93  0.520  0.681  0.334-  22 1.62   9 1.62
  94  0.421  0.589  0.680-  31 1.62  10 1.70
  95  0.570  0.344  0.691-  30 1.62  31 1.66
  96  0.540  0.264  0.581- 110 0.98  30 1.65
  97  0.828  0.777  0.698- 112 0.97  24 1.63
  98  0.121  0.367  0.674- 113 0.98  29 1.62
  99  0.171  0.643  0.629- 114 0.98  10 1.64
 100  0.632  0.531  0.762- 115 0.99  31 1.70
 101  0.380  0.682  0.794- 116 0.93 117 1.00
 102  0.103  0.112  0.107-  32 1.00
 103  0.200  0.298  0.073-  36 0.97
 104  0.096  0.612  0.110-  48 1.00
 105  0.210  0.788  0.071-  52 0.97
 106  0.592  0.084  0.108-  63 1.00
 107  0.689  0.264  0.072-  67 0.97
 108  0.593  0.583  0.108-  79 1.00
 109  0.695  0.762  0.071-  83 0.97
 110  0.615  0.225  0.558-  96 0.98
 111  0.082  0.012  0.620-  45 0.98
 112  0.767  0.856  0.694-  97 0.97
 113  0.150  0.271  0.676-  98 0.98
 114  0.127  0.610  0.664-  99 0.98
 115  0.731  0.533  0.771- 100 0.99
 116  0.461  0.635  0.801- 101 0.93
 117  0.351  0.693  0.753- 101 1.00
 
  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)
     0.128209070  0.127878220  0.385805960
     0.373878220  0.121776770  0.306941700
     0.302819020  0.088031410  0.608810020
     0.100588280  0.395321690  0.149466450
     0.093584120  0.379775790  0.462357350
     0.351627540  0.368663690  0.228419640
     0.344915290  0.345053290  0.536026890
     0.129014380  0.629002680  0.381764090
     0.379771060  0.622072670  0.306452210
     0.329279310  0.590071940  0.617944080
     0.113674940  0.893836370  0.146373460
     0.088446230  0.873807900  0.463354090
     0.359778970  0.869567420  0.228284980
     0.345734720  0.839351320  0.539032640
     0.624954360  0.171013630  0.386519890
     0.869625200  0.096726550  0.307991330
     0.814290440  0.121095000  0.616783410
     0.596824860  0.366824000  0.148328510
     0.600177920  0.422503420  0.460775710
     0.847060570  0.345371980  0.229277340
     0.838804590  0.352453530  0.535851880
     0.632333060  0.676639460  0.384935890
     0.876022650  0.602443330  0.304865390
     0.817900570  0.655695840  0.650417630
     0.604131450  0.867349610  0.147390900
     0.590198110  0.922695630  0.463016180
     0.857158160  0.848123600  0.226225730
     0.841649920  0.855115490  0.544507920
     0.964967360  0.385995080  0.651080700
     0.543497340  0.215235100  0.648378410
     0.563692930  0.513718180  0.695518050
     0.071630900  0.015035030  0.103143590
     0.081545470  0.028553750  0.438279890
     0.301517090  0.240574990  0.268205930
     0.299064690  0.186248730  0.552001910
     0.154460790  0.268494270  0.107392780
     0.156230530  0.276387880  0.414780930
     0.418217110  0.489394400  0.267683350
     0.358945180  0.436515630  0.594707160
     0.465228860  0.308741110  0.183883260
     0.448488080  0.374751720  0.480452550
     0.222762120  0.435325040  0.194198260
     0.198791040  0.407118060  0.513224510
     0.267386660  0.070075480  0.356091680
     0.152162160  0.068959190  0.637783590
     0.014060210  0.144516440  0.335923740
     0.897319150  0.229158820  0.658506970
     0.050835280  0.520153610  0.109506800
     0.070946690  0.526909560  0.431064390
     0.308369970  0.741974180  0.268029470
     0.378814160  0.687211150  0.564355730
     0.165848960  0.762435580  0.106451320
     0.144091950  0.778107870  0.411922460
     0.421801500  0.992065710  0.268097030
     0.377097170  0.944744130  0.591178250
     0.476646580  0.809220990  0.185390860
     0.439887790  0.870059420  0.483435260
     0.233567780  0.934800750  0.191968920
     0.187006720  0.862931540  0.519480680
     0.277130490  0.577188220  0.358219160
     0.028776840  0.642126010  0.326783080
     0.919001100  0.535194630  0.679540990
     0.558020050  0.987633710  0.104312280
     0.575597370  0.080080930  0.441298820
     0.817485420  0.194736880  0.256287820
     0.785226120  0.200531560  0.556110880
     0.650547020  0.236646640  0.108075400
     0.658864220  0.324513710  0.410010080
     0.879132240  0.444710860  0.283357100
     0.924076660  0.427020710  0.585744210
     0.975171350  0.329144490  0.185693880
     0.946510770  0.326317920  0.486924250
     0.716320310  0.405134160  0.194347980
     0.706062080  0.435125730  0.514394860
     0.758857240  0.097326340  0.359627710
     0.667963920  0.098675630  0.650604100
     0.508313220  0.185781620  0.337721450
     0.393215280  0.151713750  0.661761630
     0.554252460  0.488826760  0.105519570
     0.587921280  0.578851370  0.437868720
     0.826210130  0.695515520  0.251228870
     0.839522610  0.717497290  0.584998070
     0.654662910  0.735694320  0.107311550
     0.648495940  0.830549300  0.410731260
     0.889620620  0.944438600  0.281373530
     0.886862440  0.977581130  0.593645600
     0.985159100  0.834446620  0.182666500
     0.936706760  0.828426050  0.485808030
     0.726827210  0.909363450  0.191433660
     0.693286540  0.905734090  0.519080590
     0.776272950  0.621851440  0.359577360
     0.669513430  0.580574510  0.647961480
     0.520238550  0.681272050  0.334016810
     0.421149390  0.589181760  0.679512830
     0.569661470  0.343503280  0.690937840
     0.539886390  0.264152240  0.580851030
     0.827607750  0.777204880  0.698269400
     0.121074690  0.366853490  0.674100190
     0.171305340  0.642770850  0.628959510
     0.631989370  0.531294930  0.761979220
     0.379505120  0.681834630  0.794149650
     0.103209170  0.111891680  0.107252070
     0.199782210  0.297647160  0.072531480
     0.095997370  0.611930840  0.109547030
     0.210096160  0.787957310  0.070850130
     0.592413900  0.083762460  0.108029380
     0.689157360  0.263895470  0.071572350
     0.592684210  0.583464760  0.108301390
     0.694646070  0.761629530  0.070895660
     0.615032650  0.224722220  0.558234540
     0.082028630  0.012140830  0.619542390
     0.766653720  0.855517930  0.694310620
     0.149943760  0.270831610  0.676083540
     0.126712610  0.610434120  0.663919160
     0.730891450  0.533351220  0.771296380
     0.460575490  0.634831760  0.800735770
     0.350502930  0.693124070  0.753406100

  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) 
   0.12820907  0.12787822  0.38580596
   0.37387822  0.12177677  0.30694170
   0.30281902  0.08803141  0.60881002
   0.10058828  0.39532169  0.14946645
   0.09358412  0.37977579  0.46235735
   0.35162754  0.36866369  0.22841964
   0.34491529  0.34505329  0.53602689
   0.12901438  0.62900268  0.38176409
   0.37977106  0.62207267  0.30645221
   0.32927931  0.59007194  0.61794408
   0.11367494  0.89383637  0.14637346
   0.08844623  0.87380790  0.46335409
   0.35977897  0.86956742  0.22828498
   0.34573472  0.83935132  0.53903264
   0.62495436  0.17101363  0.38651989
   0.86962520  0.09672655  0.30799133
   0.81429044  0.12109500  0.61678341
   0.59682486  0.36682400  0.14832851
   0.60017792  0.42250342  0.46077571
   0.84706057  0.34537198  0.22927734
   0.83880459  0.35245353  0.53585188
   0.63233306  0.67663946  0.38493589
   0.87602265  0.60244333  0.30486539
   0.81790057  0.65569584  0.65041763
   0.60413145  0.86734961  0.14739090
   0.59019811  0.92269563  0.46301618
   0.85715816  0.84812360  0.22622573
   0.84164992  0.85511549  0.54450792
   0.96496736  0.38599508  0.65108070
   0.54349734  0.21523510  0.64837841
   0.56369293  0.51371818  0.69551805
   0.07163090  0.01503503  0.10314359
   0.08154547  0.02855375  0.43827989
   0.30151709  0.24057499  0.26820593
   0.29906469  0.18624873  0.55200191
   0.15446079  0.26849427  0.10739278
   0.15623053  0.27638788  0.41478093
   0.41821711  0.48939440  0.26768335
   0.35894518  0.43651563  0.59470716
   0.46522886  0.30874111  0.18388326
   0.44848808  0.37475172  0.48045255
   0.22276212  0.43532504  0.19419826
   0.19879104  0.40711806  0.51322451
   0.26738666  0.07007548  0.35609168
   0.15216216  0.06895919  0.63778359
   0.01406021  0.14451644  0.33592374
   0.89731915  0.22915882  0.65850697
   0.05083528  0.52015361  0.10950680
   0.07094669  0.52690956  0.43106439
   0.30836997  0.74197418  0.26802947
   0.37881416  0.68721115  0.56435573
   0.16584896  0.76243558  0.10645132
   0.14409195  0.77810787  0.41192246
   0.42180150  0.99206571  0.26809703
   0.37709717  0.94474413  0.59117825
   0.47664658  0.80922099  0.18539086
   0.43988779  0.87005942  0.48343526
   0.23356778  0.93480075  0.19196892
   0.18700672  0.86293154  0.51948068
   0.27713049  0.57718822  0.35821916
   0.02877684  0.64212601  0.32678308
   0.91900110  0.53519463  0.67954099
   0.55802005  0.98763371  0.10431228
   0.57559737  0.08008093  0.44129882
   0.81748542  0.19473688  0.25628782
   0.78522612  0.20053156  0.55611088
   0.65054702  0.23664664  0.10807540
   0.65886422  0.32451371  0.41001008
   0.87913224  0.44471086  0.28335710
   0.92407666  0.42702071  0.58574421
   0.97517135  0.32914449  0.18569388
   0.94651077  0.32631792  0.48692425
   0.71632031  0.40513416  0.19434798
   0.70606208  0.43512573  0.51439486
   0.75885724  0.09732634  0.35962771
   0.66796392  0.09867563  0.65060410
   0.50831322  0.18578162  0.33772145
   0.39321528  0.15171375  0.66176163
   0.55425246  0.48882676  0.10551957
   0.58792128  0.57885137  0.43786872
   0.82621013  0.69551552  0.25122887
   0.83952261  0.71749729  0.58499807
   0.65466291  0.73569432  0.10731155
   0.64849594  0.83054930  0.41073126
   0.88962062  0.94443860  0.28137353
   0.88686244  0.97758113  0.59364560
   0.98515910  0.83444662  0.18266650
   0.93670676  0.82842605  0.48580803
   0.72682721  0.90936345  0.19143366
   0.69328654  0.90573409  0.51908059
   0.77627295  0.62185144  0.35957736
   0.66951343  0.58057451  0.64796148
   0.52023855  0.68127205  0.33401681
   0.42114939  0.58918176  0.67951283
   0.56966147  0.34350328  0.69093784
   0.53988639  0.26415224  0.58085103
   0.82760775  0.77720488  0.69826940
   0.12107469  0.36685349  0.67410019
   0.17130534  0.64277085  0.62895951
   0.63198937  0.53129493  0.76197922
   0.37950512  0.68183463  0.79414965
   0.10320917  0.11189168  0.10725207
   0.19978221  0.29764716  0.07253148
   0.09599737  0.61193084  0.10954703
   0.21009616  0.78795731  0.07085013
   0.59241390  0.08376246  0.10802938
   0.68915736  0.26389547  0.07157235
   0.59268421  0.58346476  0.10830139
   0.69464607  0.76162953  0.07089566
   0.61503265  0.22472222  0.55823454
   0.08202863  0.01214083  0.61954239
   0.76665372  0.85551793  0.69431062
   0.14994376  0.27083161  0.67608354
   0.12671261  0.61043412  0.66391916
   0.73089145  0.53335122  0.77129638
   0.46057549  0.63483176  0.80073577
   0.35050293  0.69312407  0.75340610
 
 position of ions in cartesian coordinates  (Angst):
   1.24931020  1.24608630  9.03853857
   3.64318902  1.18663182  7.19093193
   2.95076543  0.85780623 14.26300633
   0.98016439  3.85214105  3.50165216
   0.91191361  3.70065683 10.83196004
   3.42637127  3.59237697  5.35134223
   3.36096496  3.36230967 12.55786645
   1.25715740  6.12920339  8.94384694
   3.70061074  6.06167516  7.17946431
   3.20860297  5.74984981 14.47699616
   1.10768499  8.70982762  3.42919058
   0.86184837  8.51466380 10.85531135
   3.50580141  8.47334320  5.34818746
   3.36894975  8.17890785 12.62828420
   6.08975527  1.66641154  9.05526430
   8.47390623  0.94253446  7.21552232
   7.93470662  1.17998843 14.44980436
   5.81565242  3.57445044  3.47499287
   5.84832571  4.11700853 10.79490589
   8.25402925  3.36541509  5.37143615
   8.17358034  3.43441998 12.55376637
   6.16165568  6.59339142  9.01815485
   8.53624503  5.87040059  7.14228880
   7.96988488  6.38931009 15.23777610
   5.88685017  8.45173215  3.45302684
   5.75107925  8.99104148 10.84739490
   8.35242340  8.26438776  5.29994401
   8.20130615  8.33251897 12.75655731
   9.40295075  3.76125958 15.25331029
   5.29601200  2.09731969 15.19000191
   5.49280429  5.00583434 16.29437431
   0.69799441  0.14650614  2.41641502
   0.79460515  0.27823688 10.26788101
   2.93807901  2.34423969  6.28344270
   2.91418204  1.81486722 12.93212411
   1.50511537  2.61629409  2.51596368
   1.52236028  2.69321195  9.71735490
   4.07524135  4.76881564  6.27119987
   3.49767670  4.25354798 13.93260904
   4.53333889  3.00847217  4.30795817
   4.37021137  3.65170068 11.25588860
   2.17066538  4.24194649  4.54961469
   1.93708351  3.96708865 12.02365959
   2.60550118  0.68283790  8.34240193
   1.48271678  0.67196041 14.94178986
   0.13700719  1.40821444  7.86991389
   8.74376494  2.23299687 15.42729057
   0.49535524  5.06854322  2.56549027
   0.69132725  5.13437536 10.09883859
   3.00485567  7.23003384  6.27930865
   3.69128640  6.69640535 13.22154545
   1.61608534  7.42941627  2.49390746
   1.40407807  7.58213208  9.65038758
   4.11016879  9.66700574  6.28089143
   3.67455550  9.20588912 13.84993486
   4.64459680  7.88530828  4.34327774
   4.28640739  8.47813741 11.32576657
   2.27595919  9.10899764  4.49738643
   1.82225332  8.40868106 12.17022714
   2.70044818  5.62430672  8.39224385
   0.28041074  6.25708132  7.65576943
   8.95504080  5.21510774 15.92006886
   5.43752593  9.62381891  2.44379472
   5.60880496  0.78033421 10.33860754
   7.96583953  1.89757847  6.00422903
   7.65149459  1.95404369 13.02838774
   6.33913834  2.30596059  2.53195589
   6.42018380  3.16216543  9.60558495
   8.56654587  4.33340493  6.63839946
   9.00449868  4.16102644 13.72262791
   9.50238169  3.20728924  4.35037680
   9.22310383  3.17974623 11.40750551
   6.98005432  3.94775690  4.55312228
   6.88009485  4.24000435 12.05107817
   7.39454778  0.94837900  8.42524291
   6.50885418  0.96152691 15.24214466
   4.95316668  1.81031556  7.91203006
   3.83161552  1.47834733 15.50353970
   5.40081333  4.76328437  2.47207872
   5.72889309  5.64051298 10.25824825
   8.05085589  6.77732579  5.88570957
   8.18057696  6.99152319 13.70514758
   6.37924489  7.16884088  2.51406065
   6.31915196  8.09313815  9.62248053
   8.66874800  9.20291194  6.59192902
   8.64187141  9.52586336 13.90773915
   9.59970552  8.13111489  4.27945231
   9.12757042  8.07244853 11.38135507
   7.08243692  8.86112845  4.48484653
   6.75560590  8.82576281 12.16085396
   7.56425203  6.05951942  8.42406333
   6.52395311  5.65730381 15.18023421
   5.06937091  6.63853286  7.82523894
   4.10381442  5.74117561 15.91940914
   5.55096366  3.34720588 16.18707062
   5.26082575  2.57398396 13.60799206
   8.06447475  7.57333306 16.35883206
   1.17979052  3.57473780 15.79260354
   1.66925405  6.26336485 14.73506213
   6.15830666  5.17710781 17.85140533
   3.69801933  6.64401482 18.60508387
   1.00570318  1.09030834  2.51266718
   1.94674178  2.90036917  1.69924430
   0.93542909  5.96284992  2.56643276
   2.04724421  7.67810817  1.65985417
   5.77267061  0.81620821  2.53087775
   6.71536985  2.57148191  1.67677411
   5.77530460  5.68546733  2.53725031
   6.76885359  7.42156186  1.66092084
   5.99307495  2.18976522 13.07814017
   0.79931322  0.11830413 14.51444086
   7.47051918  8.33644048 16.26608703
   1.46109998  2.63906987 15.83906883
   1.23472822  5.94826540 15.55408563
   7.12204017  5.19714496 18.06968478
   4.48799496  6.18600382 18.75938138
   3.41541271  6.75402274 17.65055702
 


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


 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   426137. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12071. 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         1358 (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) : 0.4228712E+04  (-0.2386154E+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  =     45854.60648954
  -Hartree energ DENC   =    -75963.92199143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.59452052
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =        -0.02029382
  eigenvalues    EBANDS =     -1934.60692954
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4228.71171167 eV

  energy without entropy =     4228.73200549  energy(sigma->0) =     4228.71847628


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




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



 eigenvalue-minimisations  :  3375
 total energy-change (2. order) :-0.4660440E+04  (-0.4560524E+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  =     45854.60648954
  -Hartree energ DENC   =    -75963.92199143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.59452052
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01295056
  eigenvalues    EBANDS =     -6595.07974409
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -431.72785850 eV

  energy without entropy =     -431.74080906  energy(sigma->0) =     -431.73217536


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5113511E+03  (-0.5091659E+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  =     45854.60648954
  -Hartree energ DENC   =    -75963.92199143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.59452052
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.03151955
  eigenvalues    EBANDS =     -7106.44943680
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -943.07898222 eV

  energy without entropy =     -943.11050177  energy(sigma->0) =     -943.08948873


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.1216697E+02  (-0.1212192E+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  =     45854.60648954
  -Hartree energ DENC   =    -75963.92199143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.59452052
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.03082408
  eigenvalues    EBANDS =     -7118.61571482
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.24595571 eV

  energy without entropy =     -955.27677979  energy(sigma->0) =     -955.25623040


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.3997649E+00  (-0.3992264E+00)
 number of electron     559.9999573 magnetization 
 augmentation part       51.9049035 magnetization 

 Broyden mixing:
  rms(total) = 0.81197E+01    rms(broyden)= 0.81140E+01
  rms(prec ) = 0.84320E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45854.60648954
  -Hartree energ DENC   =    -75963.92199143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.59452052
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.03048490
  eigenvalues    EBANDS =     -7119.01514055
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.64572062 eV

  energy without entropy =     -955.67620552  energy(sigma->0) =     -955.65588226


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) : 0.1082594E+03  (-0.4718684E+02)
 number of electron     559.9999646 magnetization 
 augmentation part       42.2511028 magnetization 

 Broyden mixing:
  rms(total) = 0.37599E+01    rms(broyden)= 0.37576E+01
  rms(prec ) = 0.37927E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1329
  1.1329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45854.60648954
  -Hartree energ DENC   =    -77271.36423767
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.59525686
  PAW double counting   =     45864.41122070   -45467.79519532
  entropy T*S    EENTRO =         0.01181353
  eigenvalues    EBANDS =     -5763.56881541
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.38629678 eV

  energy without entropy =     -847.39811031  energy(sigma->0) =     -847.39023462


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




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



 eigenvalue-minimisations  :  3525
 total energy-change (2. order) : 0.4871162E+00  (-0.1448354E+01)
 number of electron     559.9999650 magnetization 
 augmentation part       41.5750685 magnetization 

 Broyden mixing:
  rms(total) = 0.14615E+01    rms(broyden)= 0.14613E+01
  rms(prec ) = 0.14895E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2771
  1.2771  1.2771

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45854.60648954
  -Hartree energ DENC   =    -77478.10790589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1810.68633615
  PAW double counting   =     65429.80682857   -65032.86273295
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5567.75696287
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.89918061 eV

  energy without entropy =     -846.91077645  energy(sigma->0) =     -846.90304589


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




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



 eigenvalue-minimisations  :  3165
 total energy-change (2. order) : 0.3272488E+00  (-0.9705249E-01)
 number of electron     559.9999649 magnetization 
 augmentation part       41.7848614 magnetization 

 Broyden mixing:
  rms(total) = 0.59572E+00    rms(broyden)= 0.59570E+00
  rms(prec ) = 0.61289E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5586
  1.0860  1.0860  2.5037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45854.60648954
  -Hartree energ DENC   =    -77574.50138158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1814.64871838
  PAW double counting   =     75415.43487301   -75018.55696969
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5474.93242835
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.57193185 eV

  energy without entropy =     -846.58352769  energy(sigma->0) =     -846.57579713


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) : 0.4009087E-01  (-0.4120931E-01)
 number of electron     559.9999649 magnetization 
 augmentation part       41.7110288 magnetization 

 Broyden mixing:
  rms(total) = 0.85874E-01    rms(broyden)= 0.85830E-01
  rms(prec ) = 0.95999E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4943
  2.5188  1.0352  1.0352  1.3881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45854.60648954
  -Hartree energ DENC   =    -77698.29945163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.55521770
  PAW double counting   =     83260.98471853   -82864.67944738
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5356.42813457
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.53184098 eV

  energy without entropy =     -846.54343682  energy(sigma->0) =     -846.53570626


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




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



 eigenvalue-minimisations  :  3147
 total energy-change (2. order) :-0.6900486E-02  (-0.6745875E-02)
 number of electron     559.9999649 magnetization 
 augmentation part       41.6692570 magnetization 

 Broyden mixing:
  rms(total) = 0.58929E-01    rms(broyden)= 0.58901E-01
  rms(prec ) = 0.66925E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3877
  2.5546  1.6570  1.0228  1.0228  0.6815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45854.60648954
  -Hartree energ DENC   =    -77720.69415050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.08644664
  PAW double counting   =     82816.13073677   -82419.79023979
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5334.60679097
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.53874146 eV

  energy without entropy =     -846.55033731  energy(sigma->0) =     -846.54260674


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




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



 eigenvalue-minimisations  :  3129
 total energy-change (2. order) :-0.1132162E-03  (-0.6528899E-03)
 number of electron     559.9999649 magnetization 
 augmentation part       41.6819497 magnetization 

 Broyden mixing:
  rms(total) = 0.32588E-01    rms(broyden)= 0.32585E-01
  rms(prec ) = 0.41210E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4736
  2.5050  2.2585  1.0272  1.0272  1.0118  1.0118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45854.60648954
  -Hartree energ DENC   =    -77731.83443509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.20332603
  PAW double counting   =     82599.96530256   -82203.54238764
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5323.66591691
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.53885468 eV

  energy without entropy =     -846.55045052  energy(sigma->0) =     -846.54271996


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) :-0.1479552E-02  (-0.6421957E-03)
 number of electron     559.9999649 magnetization 
 augmentation part       41.6825530 magnetization 

 Broyden mixing:
  rms(total) = 0.11354E-01    rms(broyden)= 0.11343E-01
  rms(prec ) = 0.20331E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5036
  2.9488  2.5178  1.1451  1.1451  0.9043  0.9320  0.9320

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45854.60648954
  -Hartree energ DENC   =    -77748.42098838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.34410831
  PAW double counting   =     82280.05140186   -81883.56239641
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5307.28771599
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.54033423 eV

  energy without entropy =     -846.55193008  energy(sigma->0) =     -846.54419951


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.3167055E-02  (-0.4014187E-03)
 number of electron     559.9999649 magnetization 
 augmentation part       41.6872619 magnetization 

 Broyden mixing:
  rms(total) = 0.12842E-01    rms(broyden)= 0.12836E-01
  rms(prec ) = 0.17002E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4994
  3.0876  2.5427  1.1463  1.1463  1.1460  1.1460  0.8900  0.8900

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45854.60648954
  -Hartree energ DENC   =    -77760.93208355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.41885107
  PAW double counting   =     82184.20234456   -81787.66742557
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5294.90044418
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.54350129 eV

  energy without entropy =     -846.55509713  energy(sigma->0) =     -846.54736657


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




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



 eigenvalue-minimisations  :  3075
 total energy-change (2. order) :-0.3716922E-02  (-0.2469318E-03)
 number of electron     559.9999649 magnetization 
 augmentation part       41.6862094 magnetization 

 Broyden mixing:
  rms(total) = 0.87919E-02    rms(broyden)= 0.87841E-02
  rms(prec ) = 0.11735E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6047
  3.5129  2.4362  2.2336  1.1412  1.1412  0.9043  1.0375  1.0177  1.0177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45854.60648954
  -Hartree energ DENC   =    -77768.25767437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.44635288
  PAW double counting   =     82233.24589396   -81836.71185340
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5287.60519366
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.54721821 eV

  energy without entropy =     -846.55881405  energy(sigma->0) =     -846.55108349


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) :-0.4646366E-02  (-0.1156689E-03)
 number of electron     559.9999649 magnetization 
 augmentation part       41.6847579 magnetization 

 Broyden mixing:
  rms(total) = 0.35929E-02    rms(broyden)= 0.35870E-02
  rms(prec ) = 0.52978E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7125
  4.7826  2.7840  2.4831  1.0744  1.0744  1.0933  1.0933  0.8851  0.9275  0.9275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45854.60648954
  -Hartree energ DENC   =    -77777.11763883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.48134604
  PAW double counting   =     82324.25070426   -81927.72200259
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5278.77952982
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.55186457 eV

  energy without entropy =     -846.56346042  energy(sigma->0) =     -846.55572986


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




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



 eigenvalue-minimisations  :  3147
 total energy-change (2. order) :-0.2038798E-02  (-0.4071781E-04)
 number of electron     559.9999649 magnetization 
 augmentation part       41.6835123 magnetization 

 Broyden mixing:
  rms(total) = 0.35187E-02    rms(broyden)= 0.35174E-02
  rms(prec ) = 0.41729E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7040
  5.2822  2.8158  2.4648  1.0208  1.0208  1.0163  1.0163  1.1562  1.1562  0.9466
  0.8482

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45854.60648954
  -Hartree energ DENC   =    -77781.07302673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.48579598
  PAW double counting   =     82338.84294883   -81942.31876319
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5274.82611464
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.55390337 eV

  energy without entropy =     -846.56549922  energy(sigma->0) =     -846.55776865


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.9441960E-03  (-0.1717679E-04)
 number of electron     559.9999649 magnetization 
 augmentation part       41.6836690 magnetization 

 Broyden mixing:
  rms(total) = 0.23475E-02    rms(broyden)= 0.23460E-02
  rms(prec ) = 0.28289E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7305
  5.6150  2.8222  2.4504  1.3530  1.3530  1.3159  1.0464  1.0464  0.8983  0.8983
  0.9835  0.9835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45854.60648954
  -Hartree energ DENC   =    -77782.12957448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.48176966
  PAW double counting   =     82323.52842006   -81927.00456818
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5273.76615101
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.55484757 eV

  energy without entropy =     -846.56644341  energy(sigma->0) =     -846.55871285


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




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



 eigenvalue-minimisations  :  2418
 total energy-change (2. order) :-0.7377776E-03  (-0.2962666E-05)
 number of electron     559.9999649 magnetization 
 augmentation part       41.6838875 magnetization 

 Broyden mixing:
  rms(total) = 0.11438E-02    rms(broyden)= 0.11435E-02
  rms(prec ) = 0.15207E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8677
  6.9183  3.2247  2.5392  2.4423  0.9660  0.9660  1.1660  1.1660  0.8649  1.0451
  1.0451  0.9680  0.9680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45854.60648954
  -Hartree energ DENC   =    -77782.87096572
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.47878862
  PAW double counting   =     82313.70513944   -81917.18214955
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5273.02165452
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.55558535 eV

  energy without entropy =     -846.56718119  energy(sigma->0) =     -846.55945063


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




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



 eigenvalue-minimisations  :  2589
 total energy-change (2. order) :-0.4894289E-03  (-0.3459390E-05)
 number of electron     559.9999649 magnetization 
 augmentation part       41.6841736 magnetization 

 Broyden mixing:
  rms(total) = 0.62588E-03    rms(broyden)= 0.62518E-03
  rms(prec ) = 0.78222E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8618
  7.0828  3.3806  2.6187  2.4831  1.2512  1.2512  0.9798  0.9798  1.0325  1.0325
  0.8913  0.8913  1.1262  1.0638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45854.60648954
  -Hartree energ DENC   =    -77783.54678952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.47640578
  PAW double counting   =     82308.42311552   -81911.90083867
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5272.34322426
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.55607477 eV

  energy without entropy =     -846.56767062  energy(sigma->0) =     -846.55994006


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




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



 eigenvalue-minimisations  :  2481
 total energy-change (2. order) :-0.1039829E-03  (-0.2797156E-05)
 number of electron     559.9999649 magnetization 
 augmentation part       41.6839919 magnetization 

 Broyden mixing:
  rms(total) = 0.63701E-03    rms(broyden)= 0.63606E-03
  rms(prec ) = 0.70871E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8280
  7.3734  3.5136  2.8225  2.4686  1.2398  1.2398  0.9746  0.9746  1.1777  1.1123
  0.9869  0.8538  0.8538  0.9144  0.9144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45854.60648954
  -Hartree energ DENC   =    -77783.66522419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.47871243
  PAW double counting   =     82308.99038184   -81912.46765665
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5272.22764857
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.55617876 eV

  energy without entropy =     -846.56777460  energy(sigma->0) =     -846.56004404


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




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



 eigenvalue-minimisations  :  2004
 total energy-change (2. order) :-0.3281995E-04  (-0.3611643E-06)
 number of electron     559.9999649 magnetization 
 augmentation part       41.6841184 magnetization 

 Broyden mixing:
  rms(total) = 0.55507E-03    rms(broyden)= 0.55503E-03
  rms(prec ) = 0.59957E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8257
  7.3772  3.6787  2.8273  2.4455  1.6030  1.2836  1.2836  1.0535  1.0535  0.8610
  0.9119  0.9119  1.0046  1.0046  0.9553  0.9553

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45854.60648954
  -Hartree energ DENC   =    -77783.71486546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.47843781
  PAW double counting   =     82308.51243907   -81911.98876513
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5272.17871425
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.55621158 eV

  energy without entropy =     -846.56780742  energy(sigma->0) =     -846.56007686


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




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



 eigenvalue-minimisations  :  1977
 total energy-change (2. order) :-0.1914883E-04  (-0.2105501E-06)
 number of electron     559.9999649 magnetization 
 augmentation part       41.6841299 magnetization 

 Broyden mixing:
  rms(total) = 0.23623E-03    rms(broyden)= 0.23610E-03
  rms(prec ) = 0.27008E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9112
  7.8202  4.6660  2.9300  2.4941  2.2429  0.9950  0.9950  1.0079  1.0079  1.2554
  1.2554  1.0078  1.0078  1.0499  1.0005  0.8769  0.8769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45854.60648954
  -Hartree energ DENC   =    -77783.74581160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.47901886
  PAW double counting   =     82310.42184052   -81913.89771896
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5272.14881591
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.55623073 eV

  energy without entropy =     -846.56782657  energy(sigma->0) =     -846.56009601


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




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



 eigenvalue-minimisations  :  1977
 total energy-change (2. order) :-0.8626848E-05  (-0.1413749E-06)
 number of electron     559.9999649 magnetization 
 augmentation part       41.6841299 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45854.60648954
  -Hartree energ DENC   =    -77783.80565378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.47971282
  PAW double counting   =     82310.87113118   -81914.34683110
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5272.08985484
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.55623935 eV

  energy without entropy =     -846.56783520  energy(sigma->0) =     -846.56010464


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




 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 -90.3105       2 -90.3025       3 -90.2716       4 -89.9528       5 -90.0711
       6 -90.2215       7 -90.4486       8 -90.1884       9 -90.2442      10 -90.4549
      11 -89.9247      12 -90.4414      13 -90.2089      14 -90.3836      15 -90.4581
      16 -90.2821      17 -91.1750      18 -89.9670      19 -90.3945      20 -90.1924
      21 -90.4467      22 -90.2438      23 -90.1740      24 -90.5429      25 -89.9455
      26 -90.5849      27 -90.1862      28 -91.1742      29 -90.7696      30 -90.6000
      31 -90.6833      32 -75.4389      33 -76.3123      34 -76.1532      35 -76.0466
      36 -76.4534      37 -76.1297      38 -76.1450      39 -75.9511      40 -76.0607
      41 -76.2574      42 -76.0695      43 -75.7513      44 -76.2002      45 -76.3370
      46 -76.1979      47 -76.7217      48 -75.4680      49 -75.9791      50 -76.1047
      51 -76.2073      52 -76.4202      53 -76.2248      54 -76.1611      55 -76.2764
      56 -76.0483      57 -76.3690      58 -76.0490      59 -76.4105      60 -76.1245
      61 -76.0762      62 -76.4625      63 -75.4686      64 -76.5150      65 -76.1340
      66 -76.9132      67 -76.5055      68 -76.4307      69 -76.1179      70 -76.5687
      71 -76.0712      72 -76.3618      73 -76.0556      74 -76.5284      75 -76.2741
      76 -76.7908      77 -76.2927      78 -76.4078      79 -75.4946      80 -76.1111
      81 -76.0893      82 -76.4629      83 -76.4881      84 -76.2468      85 -76.1608
      86 -76.9229      87 -76.0469      88 -76.5222      89 -76.0378      90 -76.4804
      91 -76.1802      92 -76.0729      93 -76.1913      94 -76.5770      95 -76.3928
      96 -76.5460      97 -76.2546      98 -76.3896      99 -76.2221     100 -75.9571
     101 -74.7876     102 -38.9266     103 -40.6625     104 -38.9625     105 -40.6144
     106 -38.9412     107 -40.7101     108 -38.9700     109 -40.6897     110 -40.4849
     111 -40.3367     112 -40.5315     113 -40.2851     114 -40.2181     115 -40.1622
     116 -39.5283     117 -38.6733
 
 
 
 E-fermi :  -1.3478     XC(G=0):  -6.1517     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4253      2.00000
      2     -21.8787      2.00000
      3     -21.8508      2.00000
      4     -21.6967      2.00000
      5     -21.6238      2.00000
      6     -21.5927      2.00000
      7     -21.5554      2.00000
      8     -21.4818      2.00000
      9     -21.4132      2.00000
     10     -21.4080      2.00000
     11     -21.3879      2.00000
     12     -21.3573      2.00000
     13     -21.3059      2.00000
     14     -21.2324      2.00000
     15     -21.1271      2.00000
     16     -21.1050      2.00000
     17     -21.0943      2.00000
     18     -21.0757      2.00000
     19     -21.0221      2.00000
     20     -20.9607      2.00000
     21     -20.9535      2.00000
     22     -20.8791      2.00000
     23     -20.8550      2.00000
     24     -20.7861      2.00000
     25     -20.7750      2.00000
     26     -20.6744      2.00000
     27     -20.6426      2.00000
     28     -20.5690      2.00000
     29     -20.5411      2.00000
     30     -20.5085      2.00000
     31     -20.4209      2.00000
     32     -20.3848      2.00000
     33     -20.3711      2.00000
     34     -20.3323      2.00000
     35     -20.2977      2.00000
     36     -20.2828      2.00000
     37     -20.2660      2.00000
     38     -20.2109      2.00000
     39     -20.1516      2.00000
     40     -20.1418      2.00000
     41     -20.1396      2.00000
     42     -20.1329      2.00000
     43     -20.0967      2.00000
     44     -20.0783      2.00000
     45     -20.0453      2.00000
     46     -20.0010      2.00000
     47     -19.9820      2.00000
     48     -19.9710      2.00000
     49     -19.9524      2.00000
     50     -19.9320      2.00000
     51     -19.9127      2.00000
     52     -19.8905      2.00000
     53     -19.8645      2.00000
     54     -19.8563      2.00000
     55     -19.8163      2.00000
     56     -19.8090      2.00000
     57     -19.7958      2.00000
     58     -19.7826      2.00000
     59     -19.7683      2.00000
     60     -19.7452      2.00000
     61     -19.7362      2.00000
     62     -19.7079      2.00000
     63     -19.6954      2.00000
     64     -19.6819      2.00000
     65     -19.6600      2.00000
     66     -19.6536      2.00000
     67     -19.5765      2.00000
     68     -19.5467      2.00000
     69     -19.5437      2.00000
     70     -19.4577      2.00000
     71     -11.7217      2.00000
     72     -11.2755      2.00000
     73     -11.1571      2.00000
     74     -10.9593      2.00000
     75     -10.9392      2.00000
     76     -10.9137      2.00000
     77     -10.8443      2.00000
     78     -10.7844      2.00000
     79     -10.7725      2.00000
     80     -10.7448      2.00000
     81     -10.4935      2.00000
     82     -10.0852      2.00000
     83     -10.0078      2.00000
     84      -9.9729      2.00000
     85      -9.9602      2.00000
     86      -9.9504      2.00000
     87      -9.9398      2.00000
     88      -9.8687      2.00000
     89      -9.8640      2.00000
     90      -9.7041      2.00000
     91      -9.6567      2.00000
     92      -9.4962      2.00000
     93      -9.1434      2.00000
     94      -9.0600      2.00000
     95      -8.9541      2.00000
     96      -8.9262      2.00000
     97      -8.8617      2.00000
     98      -8.8196      2.00000
     99      -8.7724      2.00000
    100      -8.7367      2.00000
    101      -8.7178      2.00000
    102      -8.5972      2.00000
    103      -8.5423      2.00000
    104      -8.5042      2.00000
    105      -8.4437      2.00000
    106      -8.3534      2.00000
    107      -8.3183      2.00000
    108      -8.2677      2.00000
    109      -8.1387      2.00000
    110      -8.1218      2.00000
    111      -8.0987      2.00000
    112      -8.0637      2.00000
    113      -8.0486      2.00000
    114      -8.0284      2.00000
    115      -7.9990      2.00000
    116      -7.9882      2.00000
    117      -7.9647      2.00000
    118      -7.9510      2.00000
    119      -7.9009      2.00000
    120      -7.8940      2.00000
    121      -7.8880      2.00000
    122      -7.8540      2.00000
    123      -7.8333      2.00000
    124      -7.8105      2.00000
    125      -7.7867      2.00000
    126      -7.7395      2.00000
    127      -7.6966      2.00000
    128      -7.6905      2.00000
    129      -7.6405      2.00000
    130      -7.6085      2.00000
    131      -7.5624      2.00000
    132      -7.5480      2.00000
    133      -7.4853      2.00000
    134      -7.4785      2.00000
    135      -7.4303      2.00000
    136      -7.4112      2.00000
    137      -7.3749      2.00000
    138      -7.2794      2.00000
    139      -7.2288      2.00000
    140      -7.1131      2.00000
    141      -6.9229      2.00000
    142      -6.6403      2.00000
    143      -6.2138      2.00000
    144      -6.0011      2.00000
    145      -5.8503      2.00000
    146      -5.7870      2.00000
    147      -5.7523      2.00000
    148      -5.6911      2.00000
    149      -5.6792      2.00000
    150      -5.6673      2.00000
    151      -5.6271      2.00000
    152      -5.6063      2.00000
    153      -5.5612      2.00000
    154      -5.5169      2.00000
    155      -5.4803      2.00000
    156      -5.4661      2.00000
    157      -5.4532      2.00000
    158      -5.4461      2.00000
    159      -5.3936      2.00000
    160      -5.3779      2.00000
    161      -5.3655      2.00000
    162      -5.3594      2.00000
    163      -5.3405      2.00000
    164      -5.2905      2.00000
    165      -5.2428      2.00000
    166      -5.2367      2.00000
    167      -5.2082      2.00000
    168      -5.1708      2.00000
    169      -5.0965      2.00000
    170      -5.0626      2.00000
    171      -5.0400      2.00000
    172      -5.0363      2.00000
    173      -5.0073      2.00000
    174      -4.9965      2.00000
    175      -4.9651      2.00000
    176      -4.9360      2.00000
    177      -4.9229      2.00000
    178      -4.8951      2.00000
    179      -4.8640      2.00000
    180      -4.8507      2.00000
    181      -4.8304      2.00000
    182      -4.8214      2.00000
    183      -4.7990      2.00000
    184      -4.7529      2.00000
    185      -4.7340      2.00000
    186      -4.7177      2.00000
    187      -4.7029      2.00000
    188      -4.6933      2.00000
    189      -4.6842      2.00000
    190      -4.6356      2.00000
    191      -4.6060      2.00000
    192      -4.5980      2.00000
    193      -4.5734      2.00000
    194      -4.5503      2.00000
    195      -4.5224      2.00000
    196      -4.5133      2.00000
    197      -4.4882      2.00000
    198      -4.4777      2.00000
    199      -4.4411      2.00000
    200      -4.4090      2.00000
    201      -4.3894      2.00000
    202      -4.3679      2.00000
    203      -4.3404      2.00000
    204      -4.3283      2.00000
    205      -4.3192      2.00000
    206      -4.2903      2.00000
    207      -4.2727      2.00000
    208      -4.2493      2.00000
    209      -4.2359      2.00000
    210      -4.2157      2.00000
    211      -4.1776      2.00000
    212      -4.1448      2.00000
    213      -4.1278      2.00000
    214      -4.0909      2.00000
    215      -4.0694      2.00000
    216      -4.0369      2.00000
    217      -4.0128      2.00000
    218      -3.9709      2.00000
    219      -3.9358      2.00000
    220      -3.9194      2.00000
    221      -3.9089      2.00000
    222      -3.8924      2.00000
    223      -3.8670      2.00000
    224      -3.8467      2.00000
    225      -3.8248      2.00000
    226      -3.8046      2.00000
    227      -3.7866      2.00000
    228      -3.7593      2.00000
    229      -3.7458      2.00000
    230      -3.7263      2.00000
    231      -3.7147      2.00000
    232      -3.6974      2.00000
    233      -3.6597      2.00000
    234      -3.6314      2.00000
    235      -3.6160      2.00000
    236      -3.5965      2.00000
    237      -3.5671      2.00000
    238      -3.5521      2.00000
    239      -3.5172      2.00000
    240      -3.4992      2.00000
    241      -3.4767      2.00000
    242      -3.4414      2.00000
    243      -3.4308      2.00000
    244      -3.3965      2.00000
    245      -3.3797      2.00000
    246      -3.3565      2.00000
    247      -3.3327      2.00000
    248      -3.3155      2.00000
    249      -3.2935      2.00000
    250      -3.2732      2.00000
    251      -3.2448      2.00000
    252      -3.2124      2.00000
    253      -3.2014      2.00000
    254      -3.1751      2.00000
    255      -3.1443      2.00000
    256      -3.1215      2.00000
    257      -3.1054      2.00000
    258      -3.0814      2.00000
    259      -3.0567      2.00000
    260      -3.0530      2.00000
    261      -3.0398      2.00000
    262      -3.0177      2.00000
    263      -3.0019      2.00000
    264      -2.9806      2.00000
    265      -2.9658      2.00000
    266      -2.9577      2.00000
    267      -2.9117      2.00000
    268      -2.8693      2.00000
    269      -2.8443      2.00000
    270      -2.8118      2.00000
    271      -2.7443      2.00000
    272      -2.7266      2.00000
    273      -2.6978      2.00000
    274      -2.6647      2.00000
    275      -2.6342      2.00000
    276      -2.5605      2.00000
    277      -2.5022      2.00000
    278      -2.4901      2.00000
    279      -2.4248      2.00000
    280      -1.5163      2.00017
    281       2.5396     -0.00000
    282       3.1346     -0.00000
    283       3.6089     -0.00000
    284       3.8913     -0.00000
    285       4.3739      0.00000
    286       4.4642      0.00000
    287       4.4945      0.00000
    288       4.5775      0.00000
    289       4.6095      0.00000
    290       4.7729      0.00000
    291       4.8435      0.00000
    292       4.9035      0.00000
    293       5.1636      0.00000
    294       5.1959      0.00000
    295       5.2350      0.00000
    296       5.2896      0.00000
    297       5.3570      0.00000
    298       5.3607      0.00000
    299       5.4047      0.00000
    300       5.4751      0.00000
    301       5.5765      0.00000
    302       5.6332      0.00000
    303       5.7063      0.00000
    304       5.7509      0.00000
    305       5.8584      0.00000
    306       5.8782      0.00000
    307       5.9456      0.00000
    308       6.0038      0.00000
    309       6.0542      0.00000
    310       6.1105      0.00000
    311       6.1914      0.00000
    312       6.2216      0.00000
    313       6.2446      0.00000
    314       6.2684      0.00000
    315       6.3045      0.00000
    316       6.3413      0.00000
    317       6.3744      0.00000
    318       6.3987      0.00000
    319       6.4208      0.00000
    320       6.4567      0.00000
    321       6.5335      0.00000
    322       6.5411      0.00000
    323       6.5704      0.00000
    324       6.5962      0.00000
    325       6.6372      0.00000
    326       6.6505      0.00000
    327       6.6690      0.00000
    328       6.7439      0.00000
    329       6.7676      0.00000
    330       6.7932      0.00000
    331       6.8123      0.00000
    332       6.8295      0.00000
    333       6.8549      0.00000
    334       6.8743      0.00000
    335       6.9030      0.00000
    336       6.9370      0.00000
    337       6.9523      0.00000
    338       6.9999      0.00000
    339       7.0249      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4067      2.00000
      2     -21.9419      2.00000
      3     -21.8014      2.00000
      4     -21.6973      2.00000
      5     -21.6080      2.00000
      6     -21.5879      2.00000
      7     -21.5448      2.00000
      8     -21.4828      2.00000
      9     -21.4337      2.00000
     10     -21.3824      2.00000
     11     -21.3496      2.00000
     12     -21.3135      2.00000
     13     -21.2919      2.00000
     14     -21.2846      2.00000
     15     -21.2618      2.00000
     16     -21.2349      2.00000
     17     -21.1776      2.00000
     18     -21.1673      2.00000
     19     -20.9589      2.00000
     20     -20.9310      2.00000
     21     -20.8289      2.00000
     22     -20.8232      2.00000
     23     -20.7857      2.00000
     24     -20.7339      2.00000
     25     -20.6891      2.00000
     26     -20.6793      2.00000
     27     -20.6434      2.00000
     28     -20.6074      2.00000
     29     -20.5833      2.00000
     30     -20.5120      2.00000
     31     -20.4394      2.00000
     32     -20.4160      2.00000
     33     -20.3346      2.00000
     34     -20.3146      2.00000
     35     -20.2712      2.00000
     36     -20.2409      2.00000
     37     -20.2228      2.00000
     38     -20.2062      2.00000
     39     -20.2014      2.00000
     40     -20.1864      2.00000
     41     -20.1346      2.00000
     42     -20.1217      2.00000
     43     -20.0753      2.00000
     44     -20.0471      2.00000
     45     -20.0332      2.00000
     46     -20.0104      2.00000
     47     -19.9890      2.00000
     48     -19.9752      2.00000
     49     -19.9600      2.00000
     50     -19.9291      2.00000
     51     -19.9196      2.00000
     52     -19.9002      2.00000
     53     -19.8785      2.00000
     54     -19.8562      2.00000
     55     -19.8258      2.00000
     56     -19.8179      2.00000
     57     -19.7999      2.00000
     58     -19.7753      2.00000
     59     -19.7616      2.00000
     60     -19.7509      2.00000
     61     -19.7427      2.00000
     62     -19.7353      2.00000
     63     -19.7264      2.00000
     64     -19.7072      2.00000
     65     -19.6688      2.00000
     66     -19.6493      2.00000
     67     -19.5670      2.00000
     68     -19.5461      2.00000
     69     -19.5431      2.00000
     70     -19.4578      2.00000
     71     -11.5029      2.00000
     72     -11.3921      2.00000
     73     -11.1857      2.00000
     74     -11.0482      2.00000
     75     -11.0000      2.00000
     76     -10.8708      2.00000
     77     -10.7019      2.00000
     78     -10.6419      2.00000
     79     -10.6086      2.00000
     80     -10.5871      2.00000
     81     -10.5755      2.00000
     82     -10.5181      2.00000
     83     -10.4311      2.00000
     84     -10.3374      2.00000
     85      -9.9901      2.00000
     86      -9.9528      2.00000
     87      -9.8731      2.00000
     88      -9.7556      2.00000
     89      -9.6091      2.00000
     90      -9.3153      2.00000
     91      -9.2637      2.00000
     92      -9.2215      2.00000
     93      -9.1890      2.00000
     94      -9.1673      2.00000
     95      -9.1459      2.00000
     96      -9.1113      2.00000
     97      -9.0634      2.00000
     98      -8.9401      2.00000
     99      -8.7781      2.00000
    100      -8.7337      2.00000
    101      -8.6903      2.00000
    102      -8.6711      2.00000
    103      -8.5307      2.00000
    104      -8.5163      2.00000
    105      -8.4728      2.00000
    106      -8.3489      2.00000
    107      -8.2793      2.00000
    108      -8.2359      2.00000
    109      -8.1639      2.00000
    110      -8.1097      2.00000
    111      -8.0691      2.00000
    112      -8.0389      2.00000
    113      -8.0300      2.00000
    114      -8.0228      2.00000
    115      -8.0075      2.00000
    116      -7.9624      2.00000
    117      -7.9388      2.00000
    118      -7.9359      2.00000
    119      -7.9066      2.00000
    120      -7.8772      2.00000
    121      -7.8643      2.00000
    122      -7.8364      2.00000
    123      -7.7919      2.00000
    124      -7.7745      2.00000
    125      -7.7464      2.00000
    126      -7.7418      2.00000
    127      -7.7170      2.00000
    128      -7.6962      2.00000
    129      -7.6647      2.00000
    130      -7.6363      2.00000
    131      -7.5694      2.00000
    132      -7.5676      2.00000
    133      -7.5122      2.00000
    134      -7.4853      2.00000
    135      -7.4552      2.00000
    136      -7.4324      2.00000
    137      -7.4143      2.00000
    138      -7.3350      2.00000
    139      -7.1788      2.00000
    140      -7.1055      2.00000
    141      -6.9107      2.00000
    142      -6.6792      2.00000
    143      -6.1328      2.00000
    144      -6.0112      2.00000
    145      -5.8740      2.00000
    146      -5.7898      2.00000
    147      -5.7365      2.00000
    148      -5.7204      2.00000
    149      -5.6962      2.00000
    150      -5.6793      2.00000
    151      -5.6337      2.00000
    152      -5.6060      2.00000
    153      -5.5688      2.00000
    154      -5.5186      2.00000
    155      -5.5158      2.00000
    156      -5.4597      2.00000
    157      -5.4223      2.00000
    158      -5.3869      2.00000
    159      -5.3534      2.00000
    160      -5.3437      2.00000
    161      -5.3283      2.00000
    162      -5.3000      2.00000
    163      -5.2690      2.00000
    164      -5.2506      2.00000
    165      -5.2368      2.00000
    166      -5.1979      2.00000
    167      -5.1820      2.00000
    168      -5.1566      2.00000
    169      -5.1303      2.00000
    170      -5.1196      2.00000
    171      -5.1050      2.00000
    172      -5.0720      2.00000
    173      -5.0613      2.00000
    174      -5.0423      2.00000
    175      -5.0016      2.00000
    176      -4.9902      2.00000
    177      -4.9685      2.00000
    178      -4.9416      2.00000
    179      -4.9175      2.00000
    180      -4.8830      2.00000
    181      -4.8420      2.00000
    182      -4.8158      2.00000
    183      -4.7766      2.00000
    184      -4.7540      2.00000
    185      -4.7398      2.00000
    186      -4.6850      2.00000
    187      -4.6795      2.00000
    188      -4.6699      2.00000
    189      -4.6352      2.00000
    190      -4.6129      2.00000
    191      -4.5960      2.00000
    192      -4.5877      2.00000
    193      -4.5373      2.00000
    194      -4.5240      2.00000
    195      -4.5094      2.00000
    196      -4.4861      2.00000
    197      -4.4745      2.00000
    198      -4.4461      2.00000
    199      -4.4354      2.00000
    200      -4.4306      2.00000
    201      -4.3775      2.00000
    202      -4.3606      2.00000
    203      -4.3429      2.00000
    204      -4.2943      2.00000
    205      -4.2843      2.00000
    206      -4.2626      2.00000
    207      -4.2441      2.00000
    208      -4.2352      2.00000
    209      -4.2108      2.00000
    210      -4.2020      2.00000
    211      -4.1708      2.00000
    212      -4.1518      2.00000
    213      -4.1183      2.00000
    214      -4.0877      2.00000
    215      -4.0834      2.00000
    216      -4.0668      2.00000
    217      -4.0526      2.00000
    218      -4.0251      2.00000
    219      -3.9834      2.00000
    220      -3.9376      2.00000
    221      -3.9115      2.00000
    222      -3.8779      2.00000
    223      -3.8618      2.00000
    224      -3.8497      2.00000
    225      -3.8335      2.00000
    226      -3.8213      2.00000
    227      -3.8157      2.00000
    228      -3.7947      2.00000
    229      -3.7633      2.00000
    230      -3.7342      2.00000
    231      -3.7237      2.00000
    232      -3.7133      2.00000
    233      -3.6739      2.00000
    234      -3.6538      2.00000
    235      -3.6266      2.00000
    236      -3.6037      2.00000
    237      -3.5942      2.00000
    238      -3.5687      2.00000
    239      -3.5400      2.00000
    240      -3.5022      2.00000
    241      -3.4729      2.00000
    242      -3.4280      2.00000
    243      -3.4073      2.00000
    244      -3.3725      2.00000
    245      -3.3497      2.00000
    246      -3.3434      2.00000
    247      -3.3217      2.00000
    248      -3.3010      2.00000
    249      -3.2985      2.00000
    250      -3.2838      2.00000
    251      -3.2616      2.00000
    252      -3.2234      2.00000
    253      -3.1713      2.00000
    254      -3.1365      2.00000
    255      -3.1179      2.00000
    256      -3.1058      2.00000
    257      -3.0873      2.00000
    258      -3.0857      2.00000
    259      -3.0756      2.00000
    260      -3.0498      2.00000
    261      -3.0378      2.00000
    262      -3.0183      2.00000
    263      -2.9946      2.00000
    264      -2.9819      2.00000
    265      -2.9521      2.00000
    266      -2.9290      2.00000
    267      -2.9100      2.00000
    268      -2.8812      2.00000
    269      -2.8786      2.00000
    270      -2.8132      2.00000
    271      -2.7798      2.00000
    272      -2.7409      2.00000
    273      -2.6693      2.00000
    274      -2.6382      2.00000
    275      -2.6321      2.00000
    276      -2.5841      2.00000
    277      -2.5143      2.00000
    278      -2.4957      2.00000
    279      -2.4657      2.00000
    280      -1.5160      1.99952
    281       2.8569     -0.00000
    282       3.4802     -0.00000
    283       3.6468     -0.00000
    284       3.6803     -0.00000
    285       3.9652     -0.00000
    286       4.1562      0.00000
    287       4.3192      0.00000
    288       4.7198      0.00000
    289       4.7511      0.00000
    290       4.7890      0.00000
    291       4.8100      0.00000
    292       4.8299      0.00000
    293       4.9391      0.00000
    294       5.0637      0.00000
    295       5.1213      0.00000
    296       5.2107      0.00000
    297       5.3318      0.00000
    298       5.4249      0.00000
    299       5.5527      0.00000
    300       5.6217      0.00000
    301       5.6762      0.00000
    302       5.6896      0.00000
    303       5.7556      0.00000
    304       5.7959      0.00000
    305       5.8154      0.00000
    306       5.8828      0.00000
    307       6.0040      0.00000
    308       6.0708      0.00000
    309       6.0973      0.00000
    310       6.1163      0.00000
    311       6.1420      0.00000
    312       6.1751      0.00000
    313       6.2489      0.00000
    314       6.2700      0.00000
    315       6.3235      0.00000
    316       6.3616      0.00000
    317       6.4131      0.00000
    318       6.4401      0.00000
    319       6.5164      0.00000
    320       6.5249      0.00000
    321       6.5381      0.00000
    322       6.5907      0.00000
    323       6.5996      0.00000
    324       6.6502      0.00000
    325       6.6605      0.00000
    326       6.6792      0.00000
    327       6.7203      0.00000
    328       6.7411      0.00000
    329       6.7742      0.00000
    330       6.7973      0.00000
    331       6.8206      0.00000
    332       6.8527      0.00000
    333       6.8715      0.00000
    334       6.8802      0.00000
    335       6.8983      0.00000
    336       6.9303      0.00000
    337       6.9436      0.00000
    338       6.9698      0.00000
    339       6.9914      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.4142      2.00000
      2     -21.8733      2.00000
      3     -21.8044      2.00000
      4     -21.7367      2.00000
      5     -21.6633      2.00000
      6     -21.5791      2.00000
      7     -21.5464      2.00000
      8     -21.4863      2.00000
      9     -21.4411      2.00000
     10     -21.3677      2.00000
     11     -21.3569      2.00000
     12     -21.3320      2.00000
     13     -21.2901      2.00000
     14     -21.2592      2.00000
     15     -21.2505      2.00000
     16     -21.2302      2.00000
     17     -21.2045      2.00000
     18     -21.0425      2.00000
     19     -20.9765      2.00000
     20     -20.9181      2.00000
     21     -20.8829      2.00000
     22     -20.8771      2.00000
     23     -20.7913      2.00000
     24     -20.7502      2.00000
     25     -20.7002      2.00000
     26     -20.6947      2.00000
     27     -20.6182      2.00000
     28     -20.5796      2.00000
     29     -20.5739      2.00000
     30     -20.5402      2.00000
     31     -20.4610      2.00000
     32     -20.3903      2.00000
     33     -20.3692      2.00000
     34     -20.2964      2.00000
     35     -20.2659      2.00000
     36     -20.2429      2.00000
     37     -20.2359      2.00000
     38     -20.2132      2.00000
     39     -20.2009      2.00000
     40     -20.1814      2.00000
     41     -20.1128      2.00000
     42     -20.0912      2.00000
     43     -20.0552      2.00000
     44     -20.0473      2.00000
     45     -20.0256      2.00000
     46     -20.0041      2.00000
     47     -19.9823      2.00000
     48     -19.9478      2.00000
     49     -19.9432      2.00000
     50     -19.9272      2.00000
     51     -19.9081      2.00000
     52     -19.8890      2.00000
     53     -19.8743      2.00000
     54     -19.8532      2.00000
     55     -19.8501      2.00000
     56     -19.8296      2.00000
     57     -19.8158      2.00000
     58     -19.7909      2.00000
     59     -19.7806      2.00000
     60     -19.7739      2.00000
     61     -19.7635      2.00000
     62     -19.7491      2.00000
     63     -19.6881      2.00000
     64     -19.6653      2.00000
     65     -19.6499      2.00000
     66     -19.6279      2.00000
     67     -19.6193      2.00000
     68     -19.5908      2.00000
     69     -19.5321      2.00000
     70     -19.4577      2.00000
     71     -11.5339      2.00000
     72     -11.4409      2.00000
     73     -11.1956      2.00000
     74     -11.0556      2.00000
     75     -10.8601      2.00000
     76     -10.8392      2.00000
     77     -10.7295      2.00000
     78     -10.6703      2.00000
     79     -10.6039      2.00000
     80     -10.5331      2.00000
     81     -10.5195      2.00000
     82     -10.4946      2.00000
     83     -10.4624      2.00000
     84     -10.4520      2.00000
     85      -9.9752      2.00000
     86      -9.9468      2.00000
     87      -9.9180      2.00000
     88      -9.8180      2.00000
     89      -9.4165      2.00000
     90      -9.3243      2.00000
     91      -9.3012      2.00000
     92      -9.2571      2.00000
     93      -9.2177      2.00000
     94      -9.1888      2.00000
     95      -9.1293      2.00000
     96      -9.1057      2.00000
     97      -9.0763      2.00000
     98      -8.8775      2.00000
     99      -8.8291      2.00000
    100      -8.6228      2.00000
    101      -8.5827      2.00000
    102      -8.5475      2.00000
    103      -8.4455      2.00000
    104      -8.4382      2.00000
    105      -8.4255      2.00000
    106      -8.3958      2.00000
    107      -8.3636      2.00000
    108      -8.3438      2.00000
    109      -8.3158      2.00000
    110      -8.2606      2.00000
    111      -8.1518      2.00000
    112      -8.1237      2.00000
    113      -8.0755      2.00000
    114      -8.0440      2.00000
    115      -8.0181      2.00000
    116      -8.0025      2.00000
    117      -7.9639      2.00000
    118      -7.9240      2.00000
    119      -7.8803      2.00000
    120      -7.8548      2.00000
    121      -7.8241      2.00000
    122      -7.7998      2.00000
    123      -7.7807      2.00000
    124      -7.7706      2.00000
    125      -7.7517      2.00000
    126      -7.7274      2.00000
    127      -7.7021      2.00000
    128      -7.6890      2.00000
    129      -7.6344      2.00000
    130      -7.6107      2.00000
    131      -7.6034      2.00000
    132      -7.5814      2.00000
    133      -7.5191      2.00000
    134      -7.5016      2.00000
    135      -7.4971      2.00000
    136      -7.3901      2.00000
    137      -7.3745      2.00000
    138      -7.3562      2.00000
    139      -7.2138      2.00000
    140      -7.1043      2.00000
    141      -6.9356      2.00000
    142      -6.6355      2.00000
    143      -6.1607      2.00000
    144      -6.0239      2.00000
    145      -5.8746      2.00000
    146      -5.8127      2.00000
    147      -5.7283      2.00000
    148      -5.6563      2.00000
    149      -5.6426      2.00000
    150      -5.5952      2.00000
    151      -5.5778      2.00000
    152      -5.5653      2.00000
    153      -5.5517      2.00000
    154      -5.5392      2.00000
    155      -5.5021      2.00000
    156      -5.4594      2.00000
    157      -5.4329      2.00000
    158      -5.4171      2.00000
    159      -5.4012      2.00000
    160      -5.3678      2.00000
    161      -5.3415      2.00000
    162      -5.3144      2.00000
    163      -5.2975      2.00000
    164      -5.2398      2.00000
    165      -5.1981      2.00000
    166      -5.1727      2.00000
    167      -5.1638      2.00000
    168      -5.1507      2.00000
    169      -5.1149      2.00000
    170      -5.1030      2.00000
    171      -5.0745      2.00000
    172      -5.0642      2.00000
    173      -5.0399      2.00000
    174      -5.0224      2.00000
    175      -4.9785      2.00000
    176      -4.9621      2.00000
    177      -4.9420      2.00000
    178      -4.9227      2.00000
    179      -4.8975      2.00000
    180      -4.8671      2.00000
    181      -4.8328      2.00000
    182      -4.8137      2.00000
    183      -4.8036      2.00000
    184      -4.7704      2.00000
    185      -4.7679      2.00000
    186      -4.7482      2.00000
    187      -4.7250      2.00000
    188      -4.6898      2.00000
    189      -4.6783      2.00000
    190      -4.6409      2.00000
    191      -4.6385      2.00000
    192      -4.6055      2.00000
    193      -4.5813      2.00000
    194      -4.5581      2.00000
    195      -4.5207      2.00000
    196      -4.4853      2.00000
    197      -4.4725      2.00000
    198      -4.4444      2.00000
    199      -4.4197      2.00000
    200      -4.3751      2.00000
    201      -4.3705      2.00000
    202      -4.3480      2.00000
    203      -4.3250      2.00000
    204      -4.2812      2.00000
    205      -4.2757      2.00000
    206      -4.2497      2.00000
    207      -4.2364      2.00000
    208      -4.2217      2.00000
    209      -4.1905      2.00000
    210      -4.1652      2.00000
    211      -4.1452      2.00000
    212      -4.1319      2.00000
    213      -4.1236      2.00000
    214      -4.0896      2.00000
    215      -4.0648      2.00000
    216      -4.0610      2.00000
    217      -4.0279      2.00000
    218      -4.0181      2.00000
    219      -3.9884      2.00000
    220      -3.9815      2.00000
    221      -3.9723      2.00000
    222      -3.9408      2.00000
    223      -3.9148      2.00000
    224      -3.8954      2.00000
    225      -3.8681      2.00000
    226      -3.8432      2.00000
    227      -3.7974      2.00000
    228      -3.7725      2.00000
    229      -3.7427      2.00000
    230      -3.7139      2.00000
    231      -3.7041      2.00000
    232      -3.6915      2.00000
    233      -3.6730      2.00000
    234      -3.6641      2.00000
    235      -3.6061      2.00000
    236      -3.5980      2.00000
    237      -3.5872      2.00000
    238      -3.5576      2.00000
    239      -3.4767      2.00000
    240      -3.4721      2.00000
    241      -3.4364      2.00000
    242      -3.4265      2.00000
    243      -3.4166      2.00000
    244      -3.4015      2.00000
    245      -3.3907      2.00000
    246      -3.3395      2.00000
    247      -3.3114      2.00000
    248      -3.2955      2.00000
    249      -3.2690      2.00000
    250      -3.2625      2.00000
    251      -3.2347      2.00000
    252      -3.2196      2.00000
    253      -3.2100      2.00000
    254      -3.1913      2.00000
    255      -3.1513      2.00000
    256      -3.1361      2.00000
    257      -3.1149      2.00000
    258      -3.1009      2.00000
    259      -3.0744      2.00000
    260      -3.0566      2.00000
    261      -3.0448      2.00000
    262      -3.0015      2.00000
    263      -2.9899      2.00000
    264      -2.9675      2.00000
    265      -2.9542      2.00000
    266      -2.9272      2.00000
    267      -2.9136      2.00000
    268      -2.8989      2.00000
    269      -2.8825      2.00000
    270      -2.8597      2.00000
    271      -2.7564      2.00000
    272      -2.7203      2.00000
    273      -2.6795      2.00000
    274      -2.6391      2.00000
    275      -2.6230      2.00000
    276      -2.6125      2.00000
    277      -2.5224      2.00000
    278      -2.4801      2.00000
    279      -2.4466      2.00000
    280      -1.5165      2.00054
    281       3.0379     -0.00000
    282       3.2250     -0.00000
    283       3.6245     -0.00000
    284       3.6686     -0.00000
    285       4.0720      0.00000
    286       4.1033      0.00000
    287       4.2858      0.00000
    288       4.5842      0.00000
    289       4.7496      0.00000
    290       4.7772      0.00000
    291       4.8038      0.00000
    292       4.8282      0.00000
    293       5.0734      0.00000
    294       5.1266      0.00000
    295       5.2395      0.00000
    296       5.2842      0.00000
    297       5.3836      0.00000
    298       5.4153      0.00000
    299       5.5107      0.00000
    300       5.5768      0.00000
    301       5.6564      0.00000
    302       5.6603      0.00000
    303       5.7263      0.00000
    304       5.7740      0.00000
    305       5.8868      0.00000
    306       5.9184      0.00000
    307       5.9375      0.00000
    308       5.9655      0.00000
    309       6.0259      0.00000
    310       6.0668      0.00000
    311       6.1403      0.00000
    312       6.2289      0.00000
    313       6.2468      0.00000
    314       6.2945      0.00000
    315       6.3461      0.00000
    316       6.3843      0.00000
    317       6.4192      0.00000
    318       6.4586      0.00000
    319       6.4767      0.00000
    320       6.4874      0.00000
    321       6.5256      0.00000
    322       6.5316      0.00000
    323       6.5969      0.00000
    324       6.6285      0.00000
    325       6.6363      0.00000
    326       6.6916      0.00000
    327       6.6981      0.00000
    328       6.7209      0.00000
    329       6.7584      0.00000
    330       6.8013      0.00000
    331       6.8066      0.00000
    332       6.8452      0.00000
    333       6.8532      0.00000
    334       6.8868      0.00000
    335       6.9347      0.00000
    336       6.9577      0.00000
    337       6.9698      0.00000
    338       7.0302      0.00000
    339       7.0801      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.3970      2.00000
      2     -21.9062      2.00000
      3     -21.7418      2.00000
      4     -21.7316      2.00000
      5     -21.6733      2.00000
      6     -21.5875      2.00000
      7     -21.5614      2.00000
      8     -21.5024      2.00000
      9     -21.4707      2.00000
     10     -21.4313      2.00000
     11     -21.3816      2.00000
     12     -21.3602      2.00000
     13     -21.2961      2.00000
     14     -21.2610      2.00000
     15     -21.1945      2.00000
     16     -21.1813      2.00000
     17     -21.1444      2.00000
     18     -21.0569      2.00000
     19     -21.0442      2.00000
     20     -20.9407      2.00000
     21     -20.9121      2.00000
     22     -20.8944      2.00000
     23     -20.7962      2.00000
     24     -20.7392      2.00000
     25     -20.6902      2.00000
     26     -20.6614      2.00000
     27     -20.6242      2.00000
     28     -20.5465      2.00000
     29     -20.5051      2.00000
     30     -20.4663      2.00000
     31     -20.4205      2.00000
     32     -20.3986      2.00000
     33     -20.3817      2.00000
     34     -20.3270      2.00000
     35     -20.2925      2.00000
     36     -20.2582      2.00000
     37     -20.2245      2.00000
     38     -20.1638      2.00000
     39     -20.1294      2.00000
     40     -20.1125      2.00000
     41     -20.1006      2.00000
     42     -20.0967      2.00000
     43     -20.0799      2.00000
     44     -20.0630      2.00000
     45     -20.0479      2.00000
     46     -20.0285      2.00000
     47     -19.9963      2.00000
     48     -19.9793      2.00000
     49     -19.9481      2.00000
     50     -19.9398      2.00000
     51     -19.9256      2.00000
     52     -19.8990      2.00000
     53     -19.8762      2.00000
     54     -19.8578      2.00000
     55     -19.8439      2.00000
     56     -19.8337      2.00000
     57     -19.8207      2.00000
     58     -19.8007      2.00000
     59     -19.7819      2.00000
     60     -19.7612      2.00000
     61     -19.7522      2.00000
     62     -19.7443      2.00000
     63     -19.7400      2.00000
     64     -19.7241      2.00000
     65     -19.6366      2.00000
     66     -19.6195      2.00000
     67     -19.6124      2.00000
     68     -19.5888      2.00000
     69     -19.5311      2.00000
     70     -19.4576      2.00000
     71     -11.3688      2.00000
     72     -11.2164      2.00000
     73     -11.1597      2.00000
     74     -11.0978      2.00000
     75     -11.0599      2.00000
     76     -10.8806      2.00000
     77     -10.8354      2.00000
     78     -10.7991      2.00000
     79     -10.7689      2.00000
     80     -10.6799      2.00000
     81     -10.4897      2.00000
     82     -10.4295      2.00000
     83     -10.3231      2.00000
     84     -10.2818      2.00000
     85     -10.0151      2.00000
     86      -9.9676      2.00000
     87      -9.8360      2.00000
     88      -9.7179      2.00000
     89      -9.5286      2.00000
     90      -9.4454      2.00000
     91      -9.4235      2.00000
     92      -9.2566      2.00000
     93      -9.2225      2.00000
     94      -9.1205      2.00000
     95      -9.0716      2.00000
     96      -8.9732      2.00000
     97      -8.9013      2.00000
     98      -8.7990      2.00000
     99      -8.7901      2.00000
    100      -8.7585      2.00000
    101      -8.7124      2.00000
    102      -8.6359      2.00000
    103      -8.5459      2.00000
    104      -8.4499      2.00000
    105      -8.4315      2.00000
    106      -8.4256      2.00000
    107      -8.3557      2.00000
    108      -8.3384      2.00000
    109      -8.3223      2.00000
    110      -8.2239      2.00000
    111      -8.1365      2.00000
    112      -8.0795      2.00000
    113      -8.0304      2.00000
    114      -7.9842      2.00000
    115      -7.9737      2.00000
    116      -7.9532      2.00000
    117      -7.9466      2.00000
    118      -7.9238      2.00000
    119      -7.8870      2.00000
    120      -7.8686      2.00000
    121      -7.8498      2.00000
    122      -7.8219      2.00000
    123      -7.8087      2.00000
    124      -7.7798      2.00000
    125      -7.7731      2.00000
    126      -7.7174      2.00000
    127      -7.6865      2.00000
    128      -7.6620      2.00000
    129      -7.6458      2.00000
    130      -7.6404      2.00000
    131      -7.6083      2.00000
    132      -7.5850      2.00000
    133      -7.5176      2.00000
    134      -7.5083      2.00000
    135      -7.4826      2.00000
    136      -7.4543      2.00000
    137      -7.3949      2.00000
    138      -7.3822      2.00000
    139      -7.1429      2.00000
    140      -7.1237      2.00000
    141      -6.9297      2.00000
    142      -6.6792      2.00000
    143      -6.0823      2.00000
    144      -5.9999      2.00000
    145      -5.8392      2.00000
    146      -5.8108      2.00000
    147      -5.7476      2.00000
    148      -5.7041      2.00000
    149      -5.6738      2.00000
    150      -5.6204      2.00000
    151      -5.6020      2.00000
    152      -5.5649      2.00000
    153      -5.5398      2.00000
    154      -5.5031      2.00000
    155      -5.4998      2.00000
    156      -5.4530      2.00000
    157      -5.4429      2.00000
    158      -5.3860      2.00000
    159      -5.3639      2.00000
    160      -5.3354      2.00000
    161      -5.3118      2.00000
    162      -5.3054      2.00000
    163      -5.2604      2.00000
    164      -5.2568      2.00000
    165      -5.2335      2.00000
    166      -5.2263      2.00000
    167      -5.1988      2.00000
    168      -5.1480      2.00000
    169      -5.1465      2.00000
    170      -5.1289      2.00000
    171      -5.0886      2.00000
    172      -5.0684      2.00000
    173      -5.0369      2.00000
    174      -5.0138      2.00000
    175      -4.9953      2.00000
    176      -4.9324      2.00000
    177      -4.9299      2.00000
    178      -4.9004      2.00000
    179      -4.8862      2.00000
    180      -4.8564      2.00000
    181      -4.8433      2.00000
    182      -4.8150      2.00000
    183      -4.7997      2.00000
    184      -4.7780      2.00000
    185      -4.7657      2.00000
    186      -4.7547      2.00000
    187      -4.7456      2.00000
    188      -4.7157      2.00000
    189      -4.6839      2.00000
    190      -4.6595      2.00000
    191      -4.6270      2.00000
    192      -4.5867      2.00000
    193      -4.5533      2.00000
    194      -4.5253      2.00000
    195      -4.4964      2.00000
    196      -4.4712      2.00000
    197      -4.4464      2.00000
    198      -4.4232      2.00000
    199      -4.4056      2.00000
    200      -4.3781      2.00000
    201      -4.3421      2.00000
    202      -4.3345      2.00000
    203      -4.2926      2.00000
    204      -4.2752      2.00000
    205      -4.2594      2.00000
    206      -4.2521      2.00000
    207      -4.2151      2.00000
    208      -4.2022      2.00000
    209      -4.1958      2.00000
    210      -4.1916      2.00000
    211      -4.1731      2.00000
    212      -4.1502      2.00000
    213      -4.1368      2.00000
    214      -4.1318      2.00000
    215      -4.0890      2.00000
    216      -4.0498      2.00000
    217      -4.0290      2.00000
    218      -3.9855      2.00000
    219      -3.9714      2.00000
    220      -3.9675      2.00000
    221      -3.9490      2.00000
    222      -3.9310      2.00000
    223      -3.8882      2.00000
    224      -3.8817      2.00000
    225      -3.8722      2.00000
    226      -3.8628      2.00000
    227      -3.8175      2.00000
    228      -3.7947      2.00000
    229      -3.7829      2.00000
    230      -3.7710      2.00000
    231      -3.7324      2.00000
    232      -3.7174      2.00000
    233      -3.6897      2.00000
    234      -3.6728      2.00000
    235      -3.6309      2.00000
    236      -3.6031      2.00000
    237      -3.5926      2.00000
    238      -3.5636      2.00000
    239      -3.5426      2.00000
    240      -3.5227      2.00000
    241      -3.4826      2.00000
    242      -3.4364      2.00000
    243      -3.4087      2.00000
    244      -3.3886      2.00000
    245      -3.3443      2.00000
    246      -3.3364      2.00000
    247      -3.3311      2.00000
    248      -3.2509      2.00000
    249      -3.2442      2.00000
    250      -3.2294      2.00000
    251      -3.2078      2.00000
    252      -3.2035      2.00000
    253      -3.1854      2.00000
    254      -3.1602      2.00000
    255      -3.1388      2.00000
    256      -3.1156      2.00000
    257      -3.1064      2.00000
    258      -3.0795      2.00000
    259      -3.0678      2.00000
    260      -3.0618      2.00000
    261      -3.0389      2.00000
    262      -3.0075      2.00000
    263      -2.9855      2.00000
    264      -2.9718      2.00000
    265      -2.9417      2.00000
    266      -2.9339      2.00000
    267      -2.9273      2.00000
    268      -2.8859      2.00000
    269      -2.8792      2.00000
    270      -2.8747      2.00000
    271      -2.7843      2.00000
    272      -2.7405      2.00000
    273      -2.7261      2.00000
    274      -2.6431      2.00000
    275      -2.5732      2.00000
    276      -2.5568      2.00000
    277      -2.5366      2.00000
    278      -2.5255      2.00000
    279      -2.5002      2.00000
    280      -1.5161      1.99976
    281       3.2647     -0.00000
    282       3.5386     -0.00000
    283       3.8205     -0.00000
    284       4.0378      0.00000
    285       4.0687      0.00000
    286       4.0882      0.00000
    287       4.1080      0.00000
    288       4.1781      0.00000
    289       4.4378      0.00000
    290       4.4837      0.00000
    291       4.6334      0.00000
    292       4.6638      0.00000
    293       4.8226      0.00000
    294       4.9929      0.00000
    295       5.1188      0.00000
    296       5.1944      0.00000
    297       5.2931      0.00000
    298       5.3914      0.00000
    299       5.4656      0.00000
    300       5.5720      0.00000
    301       5.6360      0.00000
    302       5.6791      0.00000
    303       5.7422      0.00000
    304       5.8160      0.00000
    305       5.9378      0.00000
    306       6.0007      0.00000
    307       6.0893      0.00000
    308       6.1203      0.00000
    309       6.1433      0.00000
    310       6.2225      0.00000
    311       6.2784      0.00000
    312       6.3080      0.00000
    313       6.3175      0.00000
    314       6.3623      0.00000
    315       6.3897      0.00000
    316       6.4549      0.00000
    317       6.4695      0.00000
    318       6.5078      0.00000
    319       6.5407      0.00000
    320       6.5646      0.00000
    321       6.5726      0.00000
    322       6.6039      0.00000
    323       6.6750      0.00000
    324       6.7063      0.00000
    325       6.7086      0.00000
    326       6.7483      0.00000
    327       6.7560      0.00000
    328       6.7731      0.00000
    329       6.8080      0.00000
    330       6.8471      0.00000
    331       6.8702      0.00000
    332       6.8981      0.00000
    333       6.9145      0.00000
    334       6.9276      0.00000
    335       6.9390      0.00000
    336       6.9443      0.00000
    337       6.9664      0.00000
    338       7.0006      0.00000
    339       7.0525      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 19.210  26.807  -0.002  -0.000  -0.001  -0.003  -0.001  -0.002
 26.807  37.413  -0.003  -0.001  -0.001  -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  -0.001   0.000  -0.000   4.283   0.000  -0.000   7.988
 -0.003  -0.005   7.988  -0.000   0.000  14.908  -0.001   0.000
 -0.001  -0.001  -0.000   7.988  -0.000  -0.001  14.908  -0.001
 -0.002  -0.003   0.000  -0.000   7.988   0.000  -0.001  14.908
 total augmentation occupancy for first ion, spin component:           1
 13.356  -7.078   0.200   0.016   0.076  -0.082  -0.008  -0.033
 -7.078   3.881  -0.118  -0.011  -0.042   0.047   0.005   0.019
  0.200  -0.118   5.979   0.058  -0.119  -1.968  -0.015   0.046
  0.016  -0.011   0.058   6.440   0.023  -0.015  -2.147  -0.010
  0.076  -0.042  -0.119   0.023   5.975   0.046  -0.010  -1.964
 -0.082   0.047  -1.968  -0.015   0.046   0.667   0.005  -0.017
 -0.008   0.005  -0.015  -2.147  -0.010   0.005   0.736   0.003
 -0.033   0.019   0.046  -0.010  -1.964  -0.017   0.003   0.666


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   483.59719   483.59719   483.59719
  Ewald   57512.06799 57459.63486-69117.28497   -90.50975   389.09626  -134.28490
  Hartree 67438.19268 67161.10816-56815.39824     3.28573   438.66255  -103.73480
  E(xc)   -2610.62982 -2609.10540 -2610.55642     0.60487    -0.20172    -0.25228
  Local  ************************118027.96427    89.20288  -850.24688   212.95475
  n-local  -799.69340  -795.98030  -783.39853   -11.34577    -4.95644     0.57796
  augment   335.36986   332.30149   329.99228     1.11823     1.89429     1.48982
  Kinetic 10527.25625 10478.25845 10439.02909    14.94212    29.09808    19.03919
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -18.0034573    -24.8608108    -46.0553321      7.2983116      3.3461402     -4.2102664
  in kB      -12.9668395    -17.9057911    -33.1709677      5.2565479      2.4100295     -3.0324092
  external PRESSURE =     -21.3478661 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
 -----------------------------------------------------------------------------------------------
   0.478E+01 0.110E+02 0.734E+02   -.433E+01 -.102E+02 -.733E+02   -.442E+00 -.730E+00 -.510E-01   -.270E-04 -.991E-04 -.288E-03
   0.229E+01 0.780E+01 0.231E+03   -.245E+01 -.759E+01 -.231E+03   0.814E-01 -.257E+00 -.309E+00   -.410E-05 -.429E-04 0.147E-03
   0.430E+02 0.567E+02 -.457E+03   -.431E+02 -.576E+02 0.458E+03   0.253E-01 0.887E+00 -.208E+00   0.747E-04 -.270E-03 0.383E-03
   0.243E+01 -.908E+01 0.508E+03   -.276E+01 0.118E+02 -.509E+03   0.324E+00 -.270E+01 0.146E+01   0.501E-04 -.771E-04 0.295E-03
   0.184E+02 0.266E+00 -.767E+02   -.156E+02 0.108E+01 0.773E+02   -.294E+01 -.829E+00 -.125E+01   -.788E-04 -.446E-04 -.440E-03
   0.814E+01 0.288E+00 0.375E+03   -.796E+01 -.107E+00 -.375E+03   -.185E+00 -.166E+00 0.291E+00   -.535E-04 -.533E-04 0.443E-03
   -.855E+01 0.521E+01 -.215E+03   0.194E+01 -.259E+01 0.216E+03   0.672E+01 -.251E+01 -.620E+00   0.439E-04 -.824E-04 -.971E-04
   -.312E+00 -.144E+00 0.743E+02   0.184E+00 -.953E-01 -.741E+02   0.182E-01 -.567E-03 0.211E-01   -.137E-05 0.737E-04 -.244E-03
   -.354E+00 0.561E+01 0.227E+03   0.229E+00 -.525E+01 -.227E+03   0.876E-01 -.351E+00 -.258E+00   0.458E-05 0.109E-04 0.188E-03
   0.218E+02 -.704E+02 -.466E+03   -.243E+02 0.687E+02 0.463E+03   0.275E+01 0.164E+01 0.345E+01   0.203E-04 0.338E-03 0.769E-03
   0.324E+01 -.146E+02 0.509E+03   -.347E+01 0.172E+02 -.510E+03   0.227E+00 -.261E+01 0.162E+01   0.408E-04 0.153E-03 0.165E-03
   0.101E+02 0.351E+01 -.103E+03   -.963E+01 -.386E+01 0.102E+03   -.183E+00 0.191E+00 0.767E+00   -.851E-04 0.389E-04 -.278E-03
   0.661E+01 -.219E+01 0.373E+03   -.655E+01 0.218E+01 -.374E+03   -.833E-01 -.165E-01 0.380E+00   -.617E-04 0.961E-04 0.417E-03
   0.573E+00 0.213E+02 -.273E+03   -.254E+00 -.201E+02 0.274E+03   -.192E+00 -.153E+01 -.109E+01   0.115E-04 0.462E-04 0.261E-04
   -.399E+01 -.166E+01 0.812E+02   0.406E+01 0.121E+01 -.816E+02   -.359E-01 0.405E+00 0.253E+00   0.490E-04 -.854E-04 -.229E-03
   -.648E+01 0.633E+01 0.227E+03   0.647E+01 -.605E+01 -.227E+03   0.785E-01 -.317E+00 0.247E+00   -.199E-05 -.194E-04 0.154E-03
   -.466E+02 0.864E+02 -.493E+03   0.437E+02 -.826E+02 0.491E+03   0.294E+01 -.383E+01 0.235E+01   -.167E-04 -.176E-03 0.223E-03
   -.596E+01 -.430E+01 0.511E+03   0.557E+01 0.710E+01 -.513E+03   0.444E+00 -.281E+01 0.157E+01   0.110E-04 -.105E-03 0.402E-03
   0.105E+01 -.169E+02 -.649E+02   -.168E+01 0.181E+02 0.645E+02   0.384E+00 -.362E+00 0.211E+00   0.859E-04 -.604E-04 -.459E-03
   -.125E+01 0.714E+00 0.381E+03   0.129E+01 -.684E+00 -.380E+03   -.254E-01 0.331E-01 -.337E+00   0.189E-04 -.658E-04 0.458E-03
   -.109E+02 -.234E+02 -.228E+03   0.136E+02 0.231E+02 0.227E+03   -.274E+01 0.372E+00 0.142E+01   -.118E-05 -.595E-04 -.143E-03
   -.265E+01 -.851E+01 0.744E+02   0.247E+01 0.751E+01 -.741E+02   0.127E+00 0.916E+00 -.204E+00   0.430E-04 0.912E-04 -.253E-03
   0.112E-01 0.452E+01 0.232E+03   0.356E+00 -.430E+01 -.232E+03   -.309E+00 -.197E+00 0.245E+00   -.224E-04 0.201E-04 0.180E-03
   -.397E+02 -.715E+02 -.479E+03   0.347E+02 0.729E+02 0.483E+03   0.482E+01 -.145E+01 -.371E+01   -.150E-04 0.173E-03 0.606E-03
   -.672E+01 -.681E+01 0.512E+03   0.619E+01 0.960E+01 -.513E+03   0.571E+00 -.279E+01 0.159E+01   0.562E-05 0.153E-03 0.294E-03
   -.324E+01 0.431E+01 -.103E+03   0.231E+01 -.579E+01 0.102E+03   0.132E+01 0.831E+00 0.234E+01   0.650E-04 0.358E-04 -.332E-03
   -.264E+01 -.643E+01 0.385E+03   0.243E+01 0.607E+01 -.385E+03   0.220E+00 0.373E+00 -.687E-01   0.123E-04 0.103E-03 0.450E-03
   -.244E+02 0.137E+02 -.280E+03   0.219E+02 -.147E+02 0.279E+03   0.255E+01 0.106E+01 0.651E+00   -.116E-04 0.554E-04 -.709E-04
   -.247E+02 0.234E+02 -.557E+03   0.279E+02 -.226E+02 0.554E+03   -.327E+01 -.718E+00 0.235E+01   0.156E-04 0.139E-03 0.645E-03
   -.481E+01 0.658E+02 -.572E+03   0.256E+01 -.641E+02 0.570E+03   0.225E+01 -.132E+01 0.274E+01   -.610E-04 -.138E-03 0.625E-03
   0.255E+02 -.213E+02 -.574E+03   -.219E+02 0.221E+02 0.571E+03   -.991E+00 -.152E+01 0.397E+01   -.224E-03 0.291E-03 0.945E-03
   0.768E+02 -.485E+02 0.902E+03   -.966E+02 0.416E+02 -.928E+03   0.198E+02 0.691E+01 0.256E+02   0.118E-03 -.238E-03 -.817E-04
   0.522E+02 -.250E+02 -.115E+03   -.625E+02 0.372E+02 0.128E+03   0.103E+02 -.122E+02 -.129E+02   -.194E-03 -.182E-03 -.496E-03
   0.108E+03 0.537E+01 0.457E+03   -.132E+03 -.708E+01 -.457E+03   0.240E+02 0.172E+01 -.252E+00   -.207E-04 -.856E-04 0.489E-03
   0.906E+02 0.978E+02 -.346E+03   -.101E+03 -.108E+03 0.327E+03   0.997E+01 0.999E+01 0.186E+02   -.382E-04 -.441E-03 0.189E-03
   -.378E+02 0.794E+02 0.863E+03   0.312E+02 -.108E+03 -.848E+03   0.656E+01 0.291E+02 -.144E+02   0.556E-04 -.210E-03 -.108E-03
   -.618E+02 -.287E+02 0.698E+02   0.802E+02 0.383E+02 -.788E+02   -.184E+02 -.977E+01 0.896E+01   -.125E-03 -.176E-03 -.609E-03
   -.858E+02 0.651E+01 0.447E+03   0.107E+03 -.908E+01 -.447E+03   -.211E+02 0.250E+01 -.691E-01   -.107E-04 -.101E-03 0.571E-03
   0.261E+02 -.265E+02 -.622E+03   -.180E+02 0.132E+02 0.637E+03   -.810E+01 0.132E+02 -.150E+02   -.185E-04 0.276E-03 0.659E-03
   0.167E+02 0.975E+02 0.708E+03   -.203E+02 -.120E+03 -.712E+03   0.369E+01 0.230E+02 0.437E+01   -.116E-03 -.332E-04 0.715E-03
   0.629E+02 -.955E+01 -.926E+02   -.767E+02 0.680E+01 0.771E+02   0.133E+02 0.206E+01 0.167E+02   0.175E-03 -.615E-04 -.736E-03
   0.167E+02 -.936E+02 0.640E+03   -.185E+02 0.115E+03 -.636E+03   0.176E+01 -.212E+02 -.443E+01   -.775E-04 -.105E-03 0.625E-03
   0.472E+02 -.898E+02 -.325E+03   -.522E+02 0.108E+03 0.341E+03   0.500E+01 -.179E+02 -.161E+02   -.118E-03 -.755E-04 -.417E-03
   -.214E+02 0.977E+02 0.159E+03   0.282E+02 -.119E+03 -.150E+03   -.679E+01 0.217E+02 -.898E+01   0.284E-04 -.930E-04 -.198E-03
   0.796E+02 0.877E+02 -.866E+03   -.827E+02 -.719E+02 0.897E+03   0.301E+01 -.158E+02 -.312E+02   0.300E-03 -.528E-03 0.686E-03
   -.255E+02 -.454E+02 0.303E+03   0.320E+02 0.586E+02 -.313E+03   -.654E+01 -.131E+02 0.106E+02   -.671E-04 -.175E-03 -.129E-04
   -.570E+02 0.109E+03 -.951E+03   0.610E+02 -.117E+03 0.973E+03   -.402E+01 0.728E+01 -.225E+02   0.176E-04 0.815E-04 0.663E-03
   0.901E+02 -.465E+02 0.891E+03   -.116E+03 0.421E+02 -.912E+03   0.262E+02 0.445E+01 0.204E+02   0.266E-03 -.268E-03 0.314E-03
   0.732E+02 -.456E+02 -.689E+02   -.886E+02 0.548E+02 0.783E+02   0.151E+02 -.897E+01 -.983E+01   -.924E-04 0.193E-03 -.582E-03
   0.103E+03 -.261E+00 0.455E+03   -.127E+03 -.120E+01 -.454E+03   0.241E+02 0.151E+01 -.440E+00   0.269E-04 0.122E-03 0.542E-03
   -.647E+02 -.128E+02 -.442E+03   0.807E+02 0.239E+00 0.429E+03   -.159E+02 0.127E+02 0.133E+02   -.272E-04 0.511E-03 0.413E-03
   -.456E+02 0.852E+02 0.859E+03   0.398E+02 -.114E+03 -.844E+03   0.583E+01 0.288E+02 -.159E+02   0.134E-03 0.338E-03 -.337E-03
   -.518E+02 -.409E+02 0.583E+02   0.663E+02 0.514E+02 -.692E+02   -.145E+02 -.104E+02 0.110E+02   -.122E-03 0.169E-03 -.362E-03
   -.892E+02 0.389E+01 0.446E+03   0.111E+03 -.561E+01 -.446E+03   -.219E+02 0.170E+01 -.193E+00   -.231E-04 0.400E-04 0.578E-03
   -.679E+02 0.798E+02 -.700E+03   0.884E+02 -.874E+02 0.717E+03   -.206E+02 0.769E+01 -.168E+02   -.346E-04 -.224E-03 0.648E-03
   0.988E+01 0.949E+02 0.693E+03   -.121E+02 -.118E+03 -.695E+03   0.224E+01 0.232E+02 0.248E+01   -.126E-03 0.273E-03 0.646E-03
   0.469E+02 0.318E+02 -.146E+03   -.583E+02 -.359E+02 0.128E+03   0.116E+02 0.413E+01 0.172E+02   0.900E-04 0.980E-04 -.329E-03
   0.183E+02 -.985E+02 0.647E+03   -.200E+02 0.120E+03 -.643E+03   0.163E+01 -.211E+02 -.376E+01   -.109E-03 0.143E-03 0.522E-03
   0.574E+02 0.118E+02 -.405E+03   -.694E+02 -.987E+01 0.422E+03   0.120E+02 -.196E+01 -.168E+02   -.704E-04 0.877E-04 -.141E-03
   -.357E+02 0.764E+02 0.131E+03   0.451E+02 -.955E+02 -.117E+03   -.934E+01 0.192E+02 -.132E+02   0.508E-04 0.934E-04 -.235E-03
   -.411E+02 -.395E+02 0.345E+03   0.520E+02 0.499E+02 -.361E+03   -.109E+02 -.104E+02 0.159E+02   -.481E-04 0.469E-04 0.138E-03
   -.922E+02 -.558E+02 -.952E+03   0.101E+03 0.624E+02 0.977E+03   -.858E+01 -.660E+01 -.246E+02   0.152E-03 0.313E-03 0.129E-02
   0.683E+02 -.482E+02 0.908E+03   -.897E+02 0.415E+02 -.933E+03   0.214E+02 0.665E+01 0.249E+02   0.273E-04 -.208E-03 0.615E-04
   0.532E+02 -.171E+02 -.117E+03   -.662E+02 0.308E+02 0.132E+03   0.131E+02 -.138E+02 -.144E+02   0.196E-03 -.208E-03 -.566E-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   0.933E-04 -.766E-04 0.646E-03
   -.204E+02 0.109E+03 -.352E+03   0.100E+02 -.123E+03 0.333E+03   0.104E+02 0.142E+02 0.186E+02   0.147E-03 -.403E-03 -.102E-03
   -.579E+02 0.822E+02 0.856E+03   0.545E+02 -.111E+03 -.839E+03   0.332E+01 0.289E+02 -.166E+02   0.210E-03 -.254E-03 0.804E-04
   -.788E+02 -.457E+02 0.117E+03   0.968E+02 0.571E+02 -.130E+03   -.180E+02 -.115E+02 0.136E+02   0.721E-04 -.150E-03 -.603E-03
   -.327E+02 0.437E+02 0.344E+03   0.398E+02 -.561E+02 -.328E+03   -.714E+01 0.124E+02 -.156E+02   -.836E-05 -.105E-03 0.385E-03
   -.778E+02 -.103E+03 -.498E+03   0.881E+02 0.127E+03 0.492E+03   -.103E+02 -.236E+02 0.601E+01   -.106E-03 -.313E-04 0.434E-03
   0.123E+00 0.701E+02 0.696E+03   0.304E+00 -.869E+02 -.700E+03   -.376E+00 0.168E+02 0.367E+01   0.622E-04 -.120E-03 0.663E-03
   0.809E+01 0.629E+02 -.129E+03   -.124E+02 -.790E+02 0.114E+03   0.539E+01 0.157E+02 0.123E+02   -.179E-03 -.229E-03 -.382E-03
   0.543E+01 -.823E+02 0.642E+03   -.825E+01 0.102E+03 -.638E+03   0.278E+01 -.197E+02 -.489E+01   0.750E-04 -.157E-03 0.774E-03
   -.855E+01 -.144E+03 -.321E+03   0.113E+01 0.166E+03 0.335E+03   0.745E+01 -.211E+02 -.139E+02   0.171E-03 0.239E-04 -.440E-03
   -.312E+02 0.591E+02 0.146E+03   0.364E+02 -.742E+02 -.135E+03   -.527E+01 0.152E+02 -.118E+02   -.169E-04 -.528E-04 -.922E-04
   0.136E+02 0.209E+03 -.908E+03   -.194E+02 -.233E+03 0.924E+03   0.579E+01 0.239E+02 -.158E+02   -.238E-03 -.473E-03 0.827E-03
   -.146E+02 -.616E+02 0.290E+03   0.180E+02 0.779E+02 -.299E+03   -.333E+01 -.163E+02 0.906E+01   0.603E-04 -.136E-03 0.193E-04
   0.749E+02 0.110E+03 -.100E+04   -.881E+02 -.111E+03 0.103E+04   0.132E+02 0.808E+00 -.300E+02   0.114E-03 -.535E-03 0.121E-02
   0.702E+02 -.467E+02 0.904E+03   -.924E+02 0.408E+02 -.928E+03   0.222E+02 0.588E+01 0.240E+02   -.685E-04 -.301E-03 0.402E-03
   0.464E+02 -.592E+02 -.112E+03   -.576E+02 0.714E+02 0.127E+03   0.109E+02 -.121E+02 -.154E+02   0.208E-03 0.197E-03 -.699E-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   0.647E-04 0.828E-04 0.733E-03
   -.276E+02 0.529E+01 -.493E+03   0.304E+02 -.210E+02 0.483E+03   -.259E+01 0.158E+02 0.105E+02   -.925E-04 0.385E-03 0.533E-03
   -.555E+02 0.823E+02 0.856E+03   0.511E+02 -.111E+03 -.839E+03   0.441E+01 0.289E+02 -.165E+02   0.103E-03 0.359E-03 -.735E-05
   -.600E+02 -.361E+02 0.803E+02   0.751E+02 0.481E+02 -.934E+02   -.151E+02 -.119E+02 0.130E+02   0.108E-04 0.156E-03 -.309E-03
   -.508E+02 0.348E+02 0.358E+03   0.614E+02 -.466E+02 -.345E+03   -.106E+02 0.118E+02 -.133E+02   0.202E-04 0.112E-03 0.419E-03
   -.107E+03 0.571E+02 -.651E+03   0.125E+03 -.651E+02 0.659E+03   -.182E+02 0.807E+01 -.780E+01   -.260E-04 -.247E-03 0.206E-03
   0.463E+01 0.491E+02 0.701E+03   -.469E+01 -.641E+02 -.705E+03   0.123E+00 0.150E+02 0.388E+01   0.694E-04 0.321E-03 0.543E-03
   0.442E+02 0.627E+02 -.179E+03   -.578E+02 -.768E+02 0.164E+03   0.129E+02 0.145E+02 0.172E+02   -.197E-04 0.234E-03 -.466E-03
   0.111E+01 -.922E+02 0.655E+03   -.328E+01 0.113E+03 -.651E+03   0.212E+01 -.205E+02 -.389E+01   0.102E-03 0.164E-03 0.629E-03
   0.261E+02 0.173E+02 -.390E+03   -.363E+02 -.110E+02 0.402E+03   0.102E+02 -.632E+01 -.125E+02   0.664E-04 0.252E-04 -.230E-03
   -.361E+02 0.227E+02 0.127E+03   0.458E+02 -.302E+02 -.112E+03   -.977E+01 0.743E+01 -.144E+02   -.410E-04 0.100E-03 -.121E-03
   0.420E+02 -.892E+02 -.628E+03   -.523E+02 0.873E+02 0.605E+03   0.986E+01 0.165E+01 0.223E+02   -.703E-06 0.582E-03 0.119E-02
   -.231E+02 -.528E+02 0.301E+03   0.288E+02 0.659E+02 -.313E+03   -.563E+01 -.131E+02 0.114E+02   0.324E-04 0.958E-04 0.144E-03
   0.952E+02 -.142E+03 -.860E+03   -.109E+03 0.157E+03 0.875E+03   0.122E+02 -.145E+02 -.155E+02   -.236E-03 0.640E-03 0.157E-02
   -.467E+01 0.910E+02 -.954E+03   0.119E+02 -.955E+02 0.974E+03   -.745E+01 0.489E+01 -.205E+02   -.213E-03 0.342E-04 0.135E-02
   0.380E+01 0.693E+01 -.484E+03   -.258E+02 0.149E+02 0.476E+03   0.220E+02 -.219E+02 0.747E+01   0.690E-04 -.297E-03 0.416E-03
   -.776E+02 -.159E+03 -.950E+03   0.104E+03 0.152E+03 0.978E+03   -.261E+02 0.712E+01 -.281E+02   -.335E-03 -.156E-03 0.687E-03
   -.927E+02 0.847E+01 -.929E+03   0.114E+03 0.229E+02 0.939E+03   -.208E+02 -.314E+02 -.104E+02   -.592E-05 0.191E-03 0.157E-02
   0.896E+02 -.151E+03 -.706E+03   -.104E+03 0.173E+03 0.679E+03   0.147E+02 -.226E+02 0.280E+02   0.200E-03 0.452E-03 0.137E-02
   -.327E+02 -.109E+02 -.908E+03   0.760E+01 0.114E+02 0.928E+03   0.243E+02 -.140E+00 -.210E+02   -.328E-03 0.294E-03 0.114E-02
   0.106E+03 -.105E+03 -.697E+03   -.134E+03 0.124E+03 0.727E+03   0.247E+02 -.165E+02 -.310E+02   -.507E-03 0.299E-03 0.862E-03
   -.121E+02 -.496E+02 0.133E+03   0.142E+02 0.565E+02 -.133E+03   -.212E+01 -.686E+01 -.533E+00   0.124E-04 -.125E-04 -.109E-04
   -.436E+02 -.177E+02 0.210E+03   0.475E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.708E+01   0.756E-06 -.371E-04 -.838E-04
   -.196E+02 -.466E+02 0.140E+03   0.227E+02 0.532E+02 -.140E+03   -.307E+01 -.656E+01 0.131E+00   0.319E-04 0.211E-04 0.960E-05
   -.430E+02 -.137E+02 0.210E+03   0.467E+02 0.156E+02 -.217E+03   -.373E+01 -.196E+01 0.721E+01   0.178E-04 0.628E-04 -.168E-03
   -.145E+02 -.493E+02 0.135E+03   0.168E+02 0.561E+02 -.134E+03   -.229E+01 -.675E+01 -.475E+00   0.154E-04 -.502E-05 0.970E-05
   -.410E+02 -.153E+02 0.212E+03   0.443E+02 0.174E+02 -.219E+03   -.327E+01 -.211E+01 0.739E+01   0.196E-04 -.534E-04 -.367E-04
   -.170E+02 -.484E+02 0.136E+03   0.196E+02 0.551E+02 -.135E+03   -.259E+01 -.670E+01 -.325E+00   -.111E-04 0.166E-04 0.404E-04
   -.419E+02 -.148E+02 0.211E+03   0.453E+02 0.167E+02 -.219E+03   -.338E+01 -.199E+01 0.737E+01   0.189E-04 0.753E-04 -.105E-03
   -.338E+02 0.385E+02 -.272E+02   0.396E+02 -.415E+02 0.227E+02   -.578E+01 0.299E+01 0.441E+01   0.220E-05 -.506E-04 0.791E-05
   0.458E+02 0.542E+02 -.963E+02   -.516E+02 -.588E+02 0.930E+02   0.579E+01 0.460E+01 0.335E+01   -.205E-04 -.110E-03 0.464E-04
   0.476E+02 -.759E+02 -.145E+03   -.526E+02 0.825E+02 0.145E+03   0.500E+01 -.662E+01 0.530E+00   -.108E-03 -.686E-06 0.129E-03
   -.258E+02 0.752E+02 -.163E+03   0.283E+02 -.830E+02 0.163E+03   -.253E+01 0.777E+01 -.509E+00   0.454E-04 -.261E-04 0.246E-03
   0.286E+02 -.332E+01 -.202E+03   -.323E+02 0.889E+00 0.209E+03   0.379E+01 0.249E+01 -.674E+01   0.311E-04 0.601E-04 0.292E-03
   -.872E+02 -.123E+01 -.161E+03   0.939E+02 0.146E+01 0.162E+03   -.754E+01 -.175E+00 -.201E+01   -.438E-04 0.546E-04 0.123E-03
   -.588E+02 0.278E+02 -.133E+03   0.695E+02 -.339E+02 0.135E+03   -.835E+01 0.480E+01 -.211E+01   -.128E-03 0.605E-04 0.961E-04
   0.411E+02 -.333E+02 -.637E+02   -.423E+02 0.337E+02 0.581E+02   0.243E+01 -.101E+01 0.700E+01   -.371E-04 0.425E-04 0.238E-03
 -----------------------------------------------------------------------------------------------
   -.137E+03 -.322E+02 0.920E+02   0.476E-12 -.711E-13 -.547E-12   0.137E+03 0.323E+02 -.920E+02   -.538E-03 0.935E-03 0.257E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.24931      1.24609      9.03854         0.006630      0.070323      0.064685
      3.64319      1.18663      7.19093        -0.075960     -0.051348     -0.081494
      2.95077      0.85781     14.26301        -0.060917     -0.045167     -0.116104
      0.98016      3.85214      3.50165        -0.003588     -0.025373     -0.032019
      0.91191      3.70066     10.83196        -0.149543      0.513603     -0.638470
      3.42637      3.59238      5.35134        -0.005789      0.013640     -0.086557
      3.36096      3.36231     12.55787         0.104128      0.108157      0.152550
      1.25716      6.12920      8.94385        -0.110542     -0.240586      0.225213
      3.70061      6.06168      7.17946        -0.037382     -0.001008      0.036672
      3.20860      5.74985     14.47700         0.218548     -0.075808     -0.019690
      1.10768      8.70983      3.42919        -0.003524     -0.005621     -0.042527
      0.86185      8.51466     10.85531         0.261225     -0.154006     -0.097741
      3.50580      8.47334      5.34819        -0.024469     -0.026953     -0.089988
      3.36895      8.17891     12.62828         0.126361     -0.264619      0.077650
      6.08976      1.66641      9.05526         0.033446     -0.047745     -0.226636
      8.47391      0.94253      7.21552         0.073650     -0.035636     -0.112715
      7.93471      1.17999     14.44980         0.079143      0.013235     -0.066850
      5.81565      3.57445      3.47499         0.050379     -0.008931     -0.018324
      5.84833      4.11701     10.79491        -0.245695      0.862358     -0.185008
      8.25403      3.36542      5.37144         0.011032      0.061793     -0.092437
      8.17358      3.43442     12.55377        -0.018220      0.024706     -0.008331
      6.16166      6.59339      9.01815        -0.054126     -0.086739      0.107253
      8.53625      5.87040      7.14229         0.057943      0.020642      0.018953
      7.96988      6.38931     15.23778        -0.172546     -0.125732     -0.080290
      5.88685      8.45173      3.45303         0.041585      0.002219     -0.005438
      5.75108      8.99104     10.84739         0.388239     -0.641846      0.556302
      8.35242      8.26439      5.29994         0.008492      0.012516     -0.114915
      8.20131      8.33252     12.75656         0.026217     -0.008611      0.002893
      9.40295      3.76126     15.25331        -0.038744      0.025019      0.026367
      5.29601      2.09732     15.19000         0.002249      0.326869      0.157613
      5.49280      5.00583     16.29437         2.618749     -0.707894      0.880250
      0.69799      0.14651      2.41642        -0.012418     -0.017236      0.021768
      0.79461      0.27824     10.26788        -0.108054      0.002512     -0.057830
      2.93808      2.34424      6.28344         0.005928      0.006176      0.037465
      2.91418      1.81487     12.93212        -0.013735     -0.080397      0.010315
      1.50512      2.61629      2.51596         0.002695      0.038355      0.012244
      1.52236      2.69321      9.71735        -0.019051     -0.163232     -0.064310
      4.07524      4.76882      6.27120         0.020524     -0.069201     -0.005727
      3.49768      4.25355     13.93261         0.022396     -0.079462      0.028069
      4.53334      3.00847      4.30796         0.031593     -0.021311      0.012893
      4.37021      3.65170     11.25589        -0.533683     -0.687071      1.190317
      2.17067      4.24195      4.54961        -0.038006      0.020397      0.020731
      1.93708      3.96709     12.02366         0.014193      0.008891      0.002621
      2.60550      0.68284      8.34240         0.025421     -0.005582     -0.012209
      1.48272      0.67196     14.94179        -0.073048     -0.028809     -0.013812
      0.13701      1.40821      7.86991        -0.034116      0.027230     -0.022979
      8.74376      2.23300     15.42729        -0.001055      0.007198     -0.001789
      0.49536      5.06854      2.56549        -0.005786     -0.017239      0.024521
      0.69133      5.13438     10.09884        -0.282918      0.176593     -0.483875
      3.00486      7.23003      6.27931        -0.013936      0.049120     -0.005412
      3.69129      6.69641     13.22155         0.067902      0.175889      0.248441
      1.61609      7.42942      2.49391         0.004745      0.004099      0.023095
      1.40408      7.58213      9.65039        -0.024714      0.139874      0.057243
      4.11017      9.66701      6.28089         0.019702     -0.024249      0.026205
      3.67456      9.20589     13.84993        -0.001402      0.044341      0.032412
      4.64460      7.88531      4.34328         0.011807      0.003369      0.034648
      4.28641      8.47814     11.32577         0.134012     -0.009151     -0.064705
      2.27596      9.10900      4.49739        -0.012856      0.024126      0.036050
      1.82225      8.40868     12.17023         0.005361     -0.017207      0.009000
      2.70045      5.62431      8.39224         0.064270      0.020796     -0.066685
      0.28041      6.25708      7.65577        -0.010590      0.065610     -0.076133
      8.95504      5.21511     15.92007         0.129618     -0.025975      0.065584
      5.43753      9.62382      2.44379         0.010304     -0.012748      0.015253
      5.60880      0.78033     10.33861         0.062216     -0.054745      0.249573
      7.96584      1.89758      6.00423        -0.026278      0.023453      0.041581
      7.65149      1.95404     13.02839         0.015964     -0.041826      0.030935
      6.33914      2.30596      2.53196        -0.011986      0.024894      0.009152
      6.42018      3.16217      9.60558         0.079199     -0.055822      0.195742
      8.56655      4.33340      6.63840        -0.011109     -0.087077     -0.030913
      9.00450      4.16103     13.72263         0.071039      0.013687      0.019475
      9.50238      3.20729      4.35038         0.050176     -0.032633      0.003912
      9.22310      3.17975     11.40751         1.085202     -0.332879     -1.743967
      6.98005      3.94776      4.55312        -0.042458      0.012128      0.016278
      6.88009      4.24000     12.05108         0.030768     -0.011678     -0.026334
      7.39455      0.94838      8.42524        -0.094196      0.024984      0.083960
      6.50885      0.96153     15.24214         0.002149     -0.148140     -0.021196
      4.95317      1.81032      7.91203         0.076172      0.016142      0.092544
      3.83162      1.47835     15.50354        -0.032470     -0.098229     -0.002864
      5.40081      4.76328      2.47208        -0.007855     -0.002700     -0.006426
      5.72889      5.64051     10.25825        -0.195803      0.058201     -0.335354
      8.05086      6.77733      5.88571        -0.033187      0.039848      0.007705
      8.18058      6.99152     13.70515         0.166123      0.046726     -0.035964
      6.37924      7.16884      2.51406         0.010807      0.018104      0.015957
      6.31915      8.09314      9.62248        -0.018911      0.125485     -0.047437
      8.66875      9.20291      6.59193         0.011388     -0.023019      0.022533
      8.64187      9.52586     13.90774         0.010945      0.067031      0.012081
      9.59971      8.13111      4.27945         0.061694     -0.028062      0.021601
      9.12757      8.07245     11.38136        -0.719614      0.416623      1.656900
      7.08244      8.86113      4.48485        -0.051288      0.037570      0.002241
      6.75561      8.82576     12.16085         0.009281      0.005382     -0.017341
      7.56425      6.05952      8.42406        -0.022318     -0.006393     -0.002478
      6.52395      5.65730     15.18023        -0.506172     -0.238998      0.061170
      5.06937      6.63853      7.82524         0.009391      0.021256     -0.044057
      4.10381      5.74118     15.91941        -1.124120      0.264349     -0.407987
      5.55096      3.34721     16.18707        -0.253604      0.405679     -0.293239
      5.26083      2.57398     13.60799        -0.062409     -0.065401     -0.060103
      8.06447      7.57333     16.35883         0.074009      0.083847      0.063154
      1.17979      3.57474     15.79260        -0.001206      0.031534     -0.029145
      1.66925      6.26336     14.73506         0.492096     -0.143724      0.524679
      6.15831      5.17711     17.85141        -0.817993      0.441675     -0.706503
      3.69802      6.64401     18.60508        -3.546925      2.071567     -0.629758
      1.00570      1.09031      2.51267         0.002998     -0.016512     -0.013740
      1.94674      2.90037      1.69924         0.007344     -0.015984     -0.005256
      0.93543      5.96285      2.56643         0.009901      0.010775     -0.011733
      2.04724      7.67811      1.65985         0.000024     -0.016428      0.002606
      5.77267      0.81621      2.53088         0.002959     -0.015239     -0.028404
      6.71537      2.57148      1.67677         0.000067     -0.012598      0.001968
      5.77530      5.68547      2.53725         0.013348      0.017965     -0.011486
      6.76885      7.42156      1.66092         0.003856     -0.019679      0.003888
      5.99307      2.18977     13.07814         0.052221     -0.013816     -0.086552
      0.79931      0.11830     14.51444        -0.005930      0.017373      0.012830
      7.47052      8.33644     16.26609         0.009607      0.004925      0.017069
      1.46110      2.63907     15.83907         0.025236     -0.039899      0.010699
      1.23473      5.94827     15.55409         0.037493      0.063227     -0.104466
      7.12204      5.19714     18.06968        -0.901671      0.049239     -0.655296
      4.48799      6.18600     18.75938         2.341011     -1.335121     -0.428098
      3.41541      6.75402     17.65056         1.170748     -0.614234      1.381590
 -----------------------------------------------------------------------------------
    total drift:                                0.089458      0.103378      0.019710


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -846.5562393532 eV

  energy  without entropy=     -846.5678351988  energy(sigma->0) =     -846.56010464
 


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




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



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   0.986   0.502   2.119
    4        0.627   0.982   0.503   2.113
    5        0.624   0.998   0.531   2.153
    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        0.619   0.945   0.469   2.033
   11        0.627   0.983   0.505   2.115
   12        0.620   0.982   0.516   2.118
   13        0.619   0.975   0.508   2.102
   14        0.623   0.984   0.514   2.120
   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   2.049
   18        0.629   0.982   0.501   2.112
   19        0.622   0.986   0.519   2.127
   20        0.617   0.981   0.519   2.118
   21        0.636   1.032   0.558   2.227
   22        0.619   0.988   0.526   2.134
   23        0.621   0.989   0.524   2.133
   24        0.620   0.949   0.474   2.043
   25        0.629   0.982   0.500   2.112
   26        0.616   0.966   0.502   2.084
   27        0.617   0.981   0.518   2.116
   28        0.601   0.900   0.439   1.940
   29        0.623   0.958   0.476   2.057
   30        0.629   0.980   0.496   2.104
   31        0.612   0.928   0.457   1.996
   32        1.239   2.972   0.009   4.220
   33        1.232   2.999   0.005   4.236
   34        1.235   2.987   0.006   4.227
   35        1.236   2.978   0.006   4.220
   36        1.238   2.973   0.010   4.220
   37        1.234   2.999   0.006   4.239
   38        1.233   2.996   0.005   4.233
   39        1.235   3.000   0.006   4.241
   40        1.235   2.990   0.006   4.230
   41        1.234   2.978   0.005   4.217
   42        1.234   2.991   0.005   4.230
   43        1.238   3.007   0.006   4.252
   44        1.235   2.991   0.006   4.232
   45        1.239   2.971   0.010   4.220
   46        1.230   3.005   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        1.235   2.982   0.006   4.223
   52        1.238   2.972   0.010   4.219
   53        1.233   3.003   0.005   4.241
   54        1.233   2.993   0.005   4.231
   55        1.241   2.987   0.007   4.234
   56        1.235   2.991   0.006   4.231
   57        1.232   3.000   0.005   4.238
   58        1.234   2.992   0.005   4.231
   59        1.233   2.994   0.005   4.233
   60        1.236   2.989   0.006   4.231
   61        1.233   3.001   0.005   4.239
   62        1.240   2.953   0.006   4.199
   63        1.240   2.971   0.009   4.219
   64        1.235   2.992   0.006   4.233
   65        1.234   2.997   0.006   4.236
   66        1.242   2.992   0.007   4.240
   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   2.998   0.007   4.246
   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   4.241
   75        1.232   3.005   0.005   4.242
   76        1.240   2.958   0.007   4.205
   77        1.231   3.005   0.005   4.241
   78        1.244   2.971   0.008   4.223
   79        1.239   2.972   0.009   4.220
   80        1.234   3.001   0.005   4.241
   81        1.235   2.994   0.006   4.235
   82        1.230   2.973   0.005   4.208
   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        1.234   2.950   0.005   4.188
   87        1.229   3.009   0.004   4.242
   88        1.238   2.960   0.006   4.203
   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        1.238   2.985   0.006   4.229
   93        1.231   3.007   0.005   4.242
   94        1.236   2.967   0.006   4.208
   95        1.235   2.978   0.005   4.218
   96        1.245   2.985   0.010   4.240
   97        1.243   2.957   0.011   4.211
   98        1.245   2.959   0.011   4.215
   99        1.247   2.947   0.011   4.204
  100        1.231   2.945   0.008   4.183
  101        1.237   2.970   0.014   4.222
  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   0.154
  111        0.148   0.006   0.000   0.154
  112        0.152   0.006   0.000   0.159
  113        0.148   0.006   0.000   0.155
  114        0.149   0.006   0.000   0.156
  115        0.145   0.005   0.000   0.150
  116        0.168   0.007   0.001   0.176
  117        0.145   0.005   0.000   0.151
--------------------------------------------------
tot         108.10  239.26   16.08  363.44
 

 total amount of memory used by VASP MPI-rank0   426137. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12071. 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):     1000.110
                            User time (sec):      809.348
                          System time (sec):      190.762
                         Elapsed time (sec):     1001.393
  
                   Maximum memory used (kb):      944852.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       306735
                          Major page faults:            0
                 Voluntary context switches:        22572