./iterations/neb0_image02_iter14_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  23:57:33
 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 1.66  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  0.330  0.590  0.618-  39 1.62  99 1.64  51 1.64  94 1.68
  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  51 1.63  55 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 1.58  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 1.63  97 1.64  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 1.63  70 1.63  62 1.66  47 1.67
  30  0.544  0.216  0.648-  95 1.62  78 1.62  96 1.65  76 1.67
  31  0.568  0.512  0.696-  92 1.64  95 1.64 100 1.65  94 1.68
  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 1.66
  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  0.436  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  0.658-  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  0.565-  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-   3 1.63  14 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  0.200  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 1.58   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  0.098  0.651-  17 1.65  30 1.67
  77  0.508  0.186  0.338-  15 1.62   2 1.62
  78  0.393  0.151  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  0.718  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  0.669  0.580  0.648-  24 1.63  31 1.64
  93  0.520  0.681  0.334-  22 1.62   9 1.62
  94  0.420  0.589  0.679-  10 1.68  31 1.68
  95  0.569  0.344  0.691-  30 1.62  31 1.64
  96  0.540  0.264  0.581- 110 0.98  30 1.65
  97  0.828  0.777  0.698- 112 0.97  24 1.64
  98  0.121  0.367  0.674- 113 0.98  29 1.63
  99  0.172  0.643  0.629- 114 0.97  10 1.64
 100  0.631  0.532  0.761- 115 0.98  31 1.65
 101  0.376  0.684  0.794- 117 0.97 116 0.99
 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  0.611  0.664-  99 0.97
 115  0.730  0.533  0.771- 100 0.98
 116  0.463  0.633  0.800- 101 0.99
 117  0.353  0.692  0.754- 101 0.97
 
  LATTYP: Found a simple tetragonal cell.
 ALAT       =     9.7443200000
 C/A-ratio  =     2.4042395980
  
  Lattice vectors:
  
 A1 = (   9.7443200000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   9.7443200000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  23.4276800000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The constrained configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :    2224.4997

  direct lattice vectors                    reciprocal lattice vectors
     9.744320000  0.000000000  0.000000000     0.102623888  0.000000000  0.000000000
     0.000000000  9.744320000  0.000000000     0.000000000  0.102623888  0.000000000
     0.000000000  0.000000000 23.427680000     0.000000000  0.000000000  0.042684551

  length of vectors
     9.744320000  9.744320000 23.427680000     0.102623888  0.102623888  0.042684551

  position of ions in fractional coordinates (direct lattice)
     0.128209070  0.127878220  0.385805960
     0.373878220  0.121776770  0.306941700
     0.302686080  0.087963350  0.608741910
     0.100588280  0.395321690  0.149466450
     0.093584120  0.379775790  0.462357350
     0.351627540  0.368663690  0.228419640
     0.345059630  0.345209670  0.536103990
     0.129014380  0.629002680  0.381764090
     0.379771060  0.622072670  0.306452210
     0.329760780  0.589981870  0.617986520
     0.113674940  0.893836370  0.146373460
     0.088446230  0.873807900  0.463354090
     0.359778970  0.869567420  0.228284980
     0.345902280  0.838958740  0.539076300
     0.624954360  0.171013630  0.386519890
     0.869625200  0.096726550  0.307991330
     0.814414570  0.121141430  0.616747740
     0.596824860  0.366824000  0.148328510
     0.600177920  0.422503420  0.460775710
     0.847060570  0.345371980  0.229277340
     0.838740080  0.352492820  0.535841790
     0.632333060  0.676639460  0.384935890
     0.876022650  0.602443330  0.304865390
     0.817703670  0.655505450  0.650392550
     0.604131450  0.867349610  0.147390900
     0.590198110  0.922695630  0.463016180
     0.857158160  0.848123600  0.226225730
     0.841671930  0.855131580  0.544508780
     0.964883550  0.386056160  0.651094100
     0.543506950  0.215644330  0.648494580
     0.568302510  0.512492390  0.696427590
     0.071630900  0.015035030  0.103143590
     0.081545470  0.028553750  0.438279890
     0.301517090  0.240574990  0.268205930
     0.299114070  0.186133220  0.552004610
     0.154460790  0.268494270  0.107392780
     0.156230530  0.276387880  0.414780930
     0.418217110  0.489394400  0.267683350
     0.358948160  0.436498940  0.594777300
     0.465228860  0.308741110  0.183883260
     0.448488080  0.374751720  0.480452550
     0.222762120  0.435325040  0.194198260
     0.198789530  0.407127080  0.513245190
     0.267386660  0.070075480  0.356091680
     0.152030810  0.068972560  0.637765290
     0.014060210  0.144516440  0.335923740
     0.897292270  0.229203980  0.658496970
     0.050835280  0.520153610  0.109506800
     0.070946690  0.526909560  0.431064390
     0.308369970  0.741974180  0.268029470
     0.378916570  0.687407870  0.564572800
     0.165848960  0.762435580  0.106451320
     0.144091950  0.778107870  0.411922460
     0.421801500  0.992065710  0.268097030
     0.377066440  0.944783830  0.591201580
     0.476646580  0.809220990  0.185390860
     0.439887790  0.870059420  0.483435260
     0.233567780  0.934800750  0.191968920
     0.187006080  0.862930310  0.519499860
     0.277130490  0.577188220  0.358219160
     0.028776840  0.642126010  0.326783080
     0.919353930  0.535212870  0.679589900
     0.558020050  0.987633710  0.104312280
     0.575597370  0.080080930  0.441298820
     0.817485420  0.194736880  0.256287820
     0.785230630  0.200468150  0.556122960
     0.650547020  0.236646640  0.108075400
     0.658864220  0.324513710  0.410010080
     0.879132240  0.444710860  0.283357100
     0.924131870  0.427078600  0.585752030
     0.975171350  0.329144490  0.185693880
     0.946510770  0.326317920  0.486924250
     0.716320310  0.405134160  0.194347980
     0.706081580  0.435126870  0.514379540
     0.758857240  0.097326340  0.359627710
     0.667992120  0.098354870  0.650587430
     0.508313220  0.185781620  0.337721450
     0.393082030  0.151443140  0.661761500
     0.554252460  0.488826760  0.105519570
     0.587921280  0.578851370  0.437868720
     0.826210130  0.695515520  0.251228870
     0.839732820  0.717622160  0.584961020
     0.654662910  0.735694320  0.107311550
     0.648495940  0.830549300  0.410731260
     0.889620620  0.944438600  0.281373530
     0.886875650  0.977693210  0.593646940
     0.985159100  0.834446620  0.182666500
     0.936706760  0.828426050  0.485808030
     0.726827210  0.909363450  0.191433660
     0.693268110  0.905763330  0.519072320
     0.776272950  0.621851440  0.359577360
     0.668744540  0.580148330  0.647938270
     0.520238550  0.681272050  0.334016810
     0.419548930  0.589417380  0.679222560
     0.569094530  0.344281420  0.690761470
     0.539816680  0.264144800  0.580824690
     0.827770260  0.777392440  0.698322940
     0.121113610  0.366880690  0.674062440
     0.172391950  0.642517080  0.629321280
     0.631343330  0.531551280  0.761496620
     0.376184390  0.683764260  0.794208500
     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
     0.615128160  0.224760420  0.558201770
     0.082005230  0.012215650  0.619542060
     0.766698380  0.855574350  0.694337630
     0.149963770  0.270734880  0.676066480
     0.126621260  0.610604110  0.663783320
     0.729546980  0.533246870  0.770628110
     0.462825960  0.633370010  0.799929840
     0.353489010  0.691528700  0.753991000

  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
   0.30268608  0.08796335  0.60874191
   0.10058828  0.39532169  0.14946645
   0.09358412  0.37977579  0.46235735
   0.35162754  0.36866369  0.22841964
   0.34505963  0.34520967  0.53610399
   0.12901438  0.62900268  0.38176409
   0.37977106  0.62207267  0.30645221
   0.32976078  0.58998187  0.61798652
   0.11367494  0.89383637  0.14637346
   0.08844623  0.87380790  0.46335409
   0.35977897  0.86956742  0.22828498
   0.34590228  0.83895874  0.53907630
   0.62495436  0.17101363  0.38651989
   0.86962520  0.09672655  0.30799133
   0.81441457  0.12114143  0.61674774
   0.59682486  0.36682400  0.14832851
   0.60017792  0.42250342  0.46077571
   0.84706057  0.34537198  0.22927734
   0.83874008  0.35249282  0.53584179
   0.63233306  0.67663946  0.38493589
   0.87602265  0.60244333  0.30486539
   0.81770367  0.65550545  0.65039255
   0.60413145  0.86734961  0.14739090
   0.59019811  0.92269563  0.46301618
   0.85715816  0.84812360  0.22622573
   0.84167193  0.85513158  0.54450878
   0.96488355  0.38605616  0.65109410
   0.54350695  0.21564433  0.64849458
   0.56830251  0.51249239  0.69642759
   0.07163090  0.01503503  0.10314359
   0.08154547  0.02855375  0.43827989
   0.30151709  0.24057499  0.26820593
   0.29911407  0.18613322  0.55200461
   0.15446079  0.26849427  0.10739278
   0.15623053  0.27638788  0.41478093
   0.41821711  0.48939440  0.26768335
   0.35894816  0.43649894  0.59477730
   0.46522886  0.30874111  0.18388326
   0.44848808  0.37475172  0.48045255
   0.22276212  0.43532504  0.19419826
   0.19878953  0.40712708  0.51324519
   0.26738666  0.07007548  0.35609168
   0.15203081  0.06897256  0.63776529
   0.01406021  0.14451644  0.33592374
   0.89729227  0.22920398  0.65849697
   0.05083528  0.52015361  0.10950680
   0.07094669  0.52690956  0.43106439
   0.30836997  0.74197418  0.26802947
   0.37891657  0.68740787  0.56457280
   0.16584896  0.76243558  0.10645132
   0.14409195  0.77810787  0.41192246
   0.42180150  0.99206571  0.26809703
   0.37706644  0.94478383  0.59120158
   0.47664658  0.80922099  0.18539086
   0.43988779  0.87005942  0.48343526
   0.23356778  0.93480075  0.19196892
   0.18700608  0.86293031  0.51949986
   0.27713049  0.57718822  0.35821916
   0.02877684  0.64212601  0.32678308
   0.91935393  0.53521287  0.67958990
   0.55802005  0.98763371  0.10431228
   0.57559737  0.08008093  0.44129882
   0.81748542  0.19473688  0.25628782
   0.78523063  0.20046815  0.55612296
   0.65054702  0.23664664  0.10807540
   0.65886422  0.32451371  0.41001008
   0.87913224  0.44471086  0.28335710
   0.92413187  0.42707860  0.58575203
   0.97517135  0.32914449  0.18569388
   0.94651077  0.32631792  0.48692425
   0.71632031  0.40513416  0.19434798
   0.70608158  0.43512687  0.51437954
   0.75885724  0.09732634  0.35962771
   0.66799212  0.09835487  0.65058743
   0.50831322  0.18578162  0.33772145
   0.39308203  0.15144314  0.66176150
   0.55425246  0.48882676  0.10551957
   0.58792128  0.57885137  0.43786872
   0.82621013  0.69551552  0.25122887
   0.83973282  0.71762216  0.58496102
   0.65466291  0.73569432  0.10731155
   0.64849594  0.83054930  0.41073126
   0.88962062  0.94443860  0.28137353
   0.88687565  0.97769321  0.59364694
   0.98515910  0.83444662  0.18266650
   0.93670676  0.82842605  0.48580803
   0.72682721  0.90936345  0.19143366
   0.69326811  0.90576333  0.51907232
   0.77627295  0.62185144  0.35957736
   0.66874454  0.58014833  0.64793827
   0.52023855  0.68127205  0.33401681
   0.41954893  0.58941738  0.67922256
   0.56909453  0.34428142  0.69076147
   0.53981668  0.26414480  0.58082469
   0.82777026  0.77739244  0.69832294
   0.12111361  0.36688069  0.67406244
   0.17239195  0.64251708  0.62932128
   0.63134333  0.53155128  0.76149662
   0.37618439  0.68376426  0.79420850
   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
   0.61512816  0.22476042  0.55820177
   0.08200523  0.01221565  0.61954206
   0.76669838  0.85557435  0.69433763
   0.14996377  0.27073488  0.67606648
   0.12662126  0.61060411  0.66378332
   0.72954698  0.53324687  0.77062811
   0.46282596  0.63337001  0.79992984
   0.35348901  0.69152870  0.75399100
 
 position of ions in cartesian coordinates  (Angst):
   1.24931020  1.24608630  9.03853857
   3.64318902  1.18663182  7.19093193
   2.94947002  0.85714303 14.26141067
   0.98016439  3.85214105  3.50165216
   0.91191361  3.70065683 10.83196004
   3.42637127  3.59237697  5.35134223
   3.36237145  3.36383349 12.55967272
   1.25715740  6.12920339  8.94384694
   3.70061074  6.06167516  7.17946431
   3.21329456  5.74897214 14.47799043
   1.10768499  8.70982762  3.42919058
   0.86184837  8.51466380 10.85531135
   3.50580141  8.47334320  5.34818746
   3.37058251  8.17508243 12.62930705
   6.08975527  1.66641154  9.05526430
   8.47390623  0.94253446  7.21552232
   7.93591618  1.18044086 14.44896869
   5.81565242  3.57445044  3.47499287
   5.84832571  4.11700853 10.79490589
   8.25402925  3.36541509  5.37143615
   8.17295174  3.43480284 12.55352999
   6.16165568  6.59339142  9.01815485
   8.53624503  5.87040059  7.14228880
   7.96796623  6.38745487 15.23718854
   5.88685017  8.45173215  3.45302684
   5.75107925  8.99104148 10.84739490
   8.35242340  8.26438776  5.29994401
   8.20152062  8.33267576 12.75657746
   9.40213407  3.76185476 15.25362422
   5.29610564  2.10130736 15.19272350
   5.53772151  4.99388985 16.31568272
   0.69799441  0.14650614  2.41641502
   0.79460515  0.27823688 10.26788101
   2.93807901  2.34423969  6.28344270
   2.91466321  1.81374166 12.93218736
   1.50511537  2.61629409  2.51596368
   1.52236028  2.69321195  9.71735490
   4.07524135  4.76881564  6.27119987
   3.49770573  4.25338535 13.93425226
   4.53333889  3.00847217  4.30795817
   4.37021137  3.65170068 11.25588860
   2.17066538  4.24194649  4.54961469
   1.93706879  3.96717655 12.02414407
   2.60550118  0.68283790  8.34240193
   1.48143686  0.67209070 14.94136113
   0.13700719  1.40821444  7.86991389
   8.74350301  2.23343693 15.42705629
   0.49535524  5.06854322  2.56549027
   0.69132725  5.13437536 10.09883859
   3.00485567  7.23003384  6.27930865
   3.69228431  6.69832226 13.22663090
   1.61608534  7.42941627  2.49390746
   1.40407807  7.58213208  9.65038758
   4.11016879  9.66700574  6.28089143
   3.67425605  9.20627597 13.85048143
   4.64459680  7.88530828  4.34327774
   4.28640739  8.47813741 11.32576657
   2.27595919  9.10899764  4.49738643
   1.82224709  8.40866908 12.17067648
   2.70044818  5.62430672  8.39224385
   0.28041074  6.25708132  7.65576943
   8.95847889  5.21528547 15.92121471
   5.43752593  9.62381891  2.44379472
   5.60880496  0.78033421 10.33860754
   7.96583953  1.89757847  6.00422903
   7.65153853  1.95342580 13.02867075
   6.33913834  2.30596059  2.53195589
   6.42018380  3.16216543  9.60558495
   8.56654587  4.33340493  6.63839946
   9.00503666  4.16159054 13.72281112
   9.50238169  3.20728924  4.35037680
   9.22310383  3.17974623 11.40750551
   6.98005432  3.94775690  4.55312228
   6.88028486  4.24001546 12.05071926
   7.39454778  0.94837900  8.42524291
   6.50912897  0.95840133 15.24175412
   4.95316668  1.81031556  7.91203006
   3.83031709  1.47571042 15.50353666
   5.40081333  4.76328437  2.47207872
   5.72889309  5.64051298 10.25824825
   8.05085589  6.77732579  5.88570957
   8.18262531  6.99273997 13.70427959
   6.37924489  7.16884088  2.51406065
   6.31915196  8.09313815  9.62248053
   8.66874800  9.20291194  6.59192902
   8.64200013  9.52695550 13.90777054
   9.59970552  8.13111489  4.27945231
   9.12757042  8.07244853 11.38135507
   7.08243692  8.86112845  4.48484653
   6.75542631  8.82604773 12.16066021
   7.56425203  6.05951942  8.42406333
   6.51646080  5.65315097 15.17969045
   5.06937091  6.63853286  7.82523894
   4.08821903  5.74347156 15.91260878
   5.54543921  3.35478833 16.18293868
   5.26014647  2.57391146 13.60737497
   8.06605830  7.57516070 16.36008637
   1.18016977  3.57500285 15.79171914
   1.67984233  6.26089203 14.74353757
   6.15201144  5.17960577 17.84009913
   3.66566108  6.66281775 18.60646259
   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
   5.99400563  2.19013746 13.07737244
   0.79908520  0.11903320 14.51443313
   7.47095436  8.33699025 16.26671981
   1.46129496  2.63812731 15.83866915
   1.23383808  5.94992184 15.55090321
   7.10893923  5.19612814 18.05402876
   4.50992426  6.17176006 18.74050031
   3.44451003  6.73847694 17.66425987
 


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


 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   426139. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12073. 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) : 0.4228729E+04  (-0.2386145E+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  =     45850.79289047
  -Hartree energ DENC   =    -75960.47966844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.60965622
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =        -0.02013178
  eigenvalues    EBANDS =     -1934.23414083
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4228.72852205 eV

  energy without entropy =     4228.74865383  energy(sigma->0) =     4228.73523265


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




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



 eigenvalue-minimisations  :  3375
 total energy-change (2. order) :-0.4660716E+04  (-0.4560706E+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  =     45850.79289047
  -Hartree energ DENC   =    -75960.47966844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.60965622
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01194440
  eigenvalues    EBANDS =     -6594.98176722
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -431.98702816 eV

  energy without entropy =     -431.99897256  energy(sigma->0) =     -431.99100963


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5112525E+03  (-0.5090675E+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  =     45850.79289047
  -Hartree energ DENC   =    -75960.47966844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.60965622
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01206694
  eigenvalues    EBANDS =     -7106.23440532
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -943.23954372 eV

  energy without entropy =     -943.25161066  energy(sigma->0) =     -943.24356604


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.1216150E+02  (-0.1211657E+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  =     45850.79289047
  -Hartree energ DENC   =    -75960.47966844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.60965622
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01199461
  eigenvalues    EBANDS =     -7118.39583297
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.40104370 eV

  energy without entropy =     -955.41303830  energy(sigma->0) =     -955.40504190


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.3995936E+00  (-0.3990526E+00)
 number of electron     559.9999567 magnetization 
 augmentation part       51.8932124 magnetization 

 Broyden mixing:
  rms(total) = 0.81185E+01    rms(broyden)= 0.81128E+01
  rms(prec ) = 0.84306E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45850.79289047
  -Hartree energ DENC   =    -75960.47966844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.60965622
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01197957
  eigenvalues    EBANDS =     -7118.79541157
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.80063734 eV

  energy without entropy =     -955.81261691  energy(sigma->0) =     -955.80463053


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) : 0.1081579E+03  (-0.4716323E+02)
 number of electron     559.9999643 magnetization 
 augmentation part       42.2434540 magnetization 

 Broyden mixing:
  rms(total) = 0.37591E+01    rms(broyden)= 0.37568E+01
  rms(prec ) = 0.37918E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1333
  1.1333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45850.79289047
  -Hartree energ DENC   =    -77267.02467338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.58356426
  PAW double counting   =     45868.22773514   -45471.59347663
  entropy T*S    EENTRO =         0.01159583
  eigenvalues    EBANDS =     -5764.35752224
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.64271556 eV

  energy without entropy =     -847.65431139  energy(sigma->0) =     -847.64658084


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




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



 eigenvalue-minimisations  :  3543
 total energy-change (2. order) : 0.4641893E+00  (-0.1438345E+01)
 number of electron     559.9999647 magnetization 
 augmentation part       41.5660646 magnetization 

 Broyden mixing:
  rms(total) = 0.14611E+01    rms(broyden)= 0.14609E+01
  rms(prec ) = 0.14891E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2779
  1.2779  1.2779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45850.79289047
  -Hartree energ DENC   =    -77475.01220041
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1810.67182885
  PAW double counting   =     65445.30130750   -65048.33120190
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5567.32991758
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.17852623 eV

  energy without entropy =     -847.19012207  energy(sigma->0) =     -847.18239151


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




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



 eigenvalue-minimisations  :  3174
 total energy-change (2. order) : 0.3319691E+00  (-0.9590217E-01)
 number of electron     559.9999645 magnetization 
 augmentation part       41.7783308 magnetization 

 Broyden mixing:
  rms(total) = 0.59367E+00    rms(broyden)= 0.59366E+00
  rms(prec ) = 0.61096E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5583
  1.0864  1.0864  2.5022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45850.79289047
  -Hartree energ DENC   =    -77572.60803236
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1814.63422771
  PAW double counting   =     75447.35073567   -75050.43682572
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5473.30831979
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.84655717 eV

  energy without entropy =     -846.85815302  energy(sigma->0) =     -846.85042245


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.4286213E-01  (-0.4132039E-01)
 number of electron     559.9999646 magnetization 
 augmentation part       41.7037329 magnetization 

 Broyden mixing:
  rms(total) = 0.85732E-01    rms(broyden)= 0.85688E-01
  rms(prec ) = 0.96210E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4987
  2.5215  1.0365  1.0365  1.4001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45850.79289047
  -Hartree energ DENC   =    -77697.67646497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.54166995
  PAW double counting   =     83269.03926784   -82872.70124467
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5353.52858051
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.80369504 eV

  energy without entropy =     -846.81529089  energy(sigma->0) =     -846.80756032


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




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



 eigenvalue-minimisations  :  3129
 total energy-change (2. order) :-0.6343943E-02  (-0.7011673E-02)
 number of electron     559.9999646 magnetization 
 augmentation part       41.6619099 magnetization 

 Broyden mixing:
  rms(total) = 0.59156E-01    rms(broyden)= 0.59128E-01
  rms(prec ) = 0.67370E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3852
  2.5548  1.6620  1.0262  1.0262  0.6567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45850.79289047
  -Hartree energ DENC   =    -77720.94970956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.08533786
  PAW double counting   =     82831.52544861   -82435.15221430
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5330.84055890
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.81003898 eV

  energy without entropy =     -846.82163483  energy(sigma->0) =     -846.81390427


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.3617221E-03  (-0.6493919E-03)
 number of electron     559.9999646 magnetization 
 augmentation part       41.6747173 magnetization 

 Broyden mixing:
  rms(total) = 0.33281E-01    rms(broyden)= 0.33277E-01
  rms(prec ) = 0.42145E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4742
  2.5076  2.2523  1.0279  1.0279  1.0147  1.0147

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45850.79289047
  -Hartree energ DENC   =    -77732.03608336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.19458617
  PAW double counting   =     82618.05685919   -82221.60360419
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5319.94309239
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.80967726 eV

  energy without entropy =     -846.82127311  energy(sigma->0) =     -846.81354255


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




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



 eigenvalue-minimisations  :  3075
 total energy-change (2. order) :-0.9546355E-03  (-0.6816821E-03)
 number of electron     559.9999646 magnetization 
 augmentation part       41.6754481 magnetization 

 Broyden mixing:
  rms(total) = 0.11577E-01    rms(broyden)= 0.11565E-01
  rms(prec ) = 0.20763E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5030
  2.9481  2.5195  1.1474  1.1474  0.9044  0.9271  0.9271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45850.79289047
  -Hartree energ DENC   =    -77749.31486093
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.33515464
  PAW double counting   =     82298.30029751   -81901.78114747
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5302.87173296
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.81063190 eV

  energy without entropy =     -846.82222775  energy(sigma->0) =     -846.81449718


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.2959402E-02  (-0.4297262E-03)
 number of electron     559.9999646 magnetization 
 augmentation part       41.6804253 magnetization 

 Broyden mixing:
  rms(total) = 0.13280E-01    rms(broyden)= 0.13275E-01
  rms(prec ) = 0.17491E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5049
  3.1176  2.5442  1.1566  1.1566  1.1455  1.1455  0.8867  0.8867

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45850.79289047
  -Hartree energ DENC   =    -77762.22551864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.40793846
  PAW double counting   =     82201.35564591   -81804.78971608
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5290.08359826
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.81359130 eV

  energy without entropy =     -846.82518715  energy(sigma->0) =     -846.81745658


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




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



 eigenvalue-minimisations  :  3075
 total energy-change (2. order) :-0.3747655E-02  (-0.2755284E-03)
 number of electron     559.9999646 magnetization 
 augmentation part       41.6795746 magnetization 

 Broyden mixing:
  rms(total) = 0.92272E-02    rms(broyden)= 0.92188E-02
  rms(prec ) = 0.12155E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6093
  3.4891  2.3633  2.3633  1.1513  1.1513  0.9017  1.0237  1.0198  1.0198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45850.79289047
  -Hartree energ DENC   =    -77769.81443252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.43570890
  PAW double counting   =     82249.16166146   -81852.59568552
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5282.52624859
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.81733896 eV

  energy without entropy =     -846.82893481  energy(sigma->0) =     -846.82120424


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




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



 eigenvalue-minimisations  :  3084
 total energy-change (2. order) :-0.4853016E-02  (-0.1261594E-03)
 number of electron     559.9999646 magnetization 
 augmentation part       41.6777603 magnetization 

 Broyden mixing:
  rms(total) = 0.38986E-02    rms(broyden)= 0.38925E-02
  rms(prec ) = 0.55377E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7140
  4.8130  2.7737  2.4875  1.0867  1.0867  1.0874  1.0874  0.9182  0.9182  0.8817

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45850.79289047
  -Hartree energ DENC   =    -77778.91186630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.47112570
  PAW double counting   =     82352.10245282   -81955.54385981
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5273.46170170
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.82219197 eV

  energy without entropy =     -846.83378782  energy(sigma->0) =     -846.82605725


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) :-0.2015100E-02  (-0.4051483E-04)
 number of electron     559.9999646 magnetization 
 augmentation part       41.6765313 magnetization 

 Broyden mixing:
  rms(total) = 0.37175E-02    rms(broyden)= 0.37163E-02
  rms(prec ) = 0.43791E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7039
  5.2854  2.8146  2.4754  1.0022  1.0022  1.1356  1.1356  1.0370  1.0370  0.9536
  0.8643

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45850.79289047
  -Hartree energ DENC   =    -77782.90133334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.47606823
  PAW double counting   =     82361.32133561   -81964.76621296
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5269.47572192
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.82420707 eV

  energy without entropy =     -846.83580292  energy(sigma->0) =     -846.82807235


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.9760050E-03  (-0.1899717E-04)
 number of electron     559.9999646 magnetization 
 augmentation part       41.6767401 magnetization 

 Broyden mixing:
  rms(total) = 0.24361E-02    rms(broyden)= 0.24345E-02
  rms(prec ) = 0.29235E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7309
  5.6665  2.8206  2.4624  1.3802  1.3802  1.2094  1.0610  1.0610  0.8747  0.8747
  0.9902  0.9902

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45850.79289047
  -Hartree energ DENC   =    -77783.96071587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.47166472
  PAW double counting   =     82347.36368262   -81950.80903207
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5268.41243979
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.82518308 eV

  energy without entropy =     -846.83677893  energy(sigma->0) =     -846.82904836


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




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



 eigenvalue-minimisations  :  2328
 total energy-change (2. order) :-0.7576599E-03  (-0.2748119E-05)
 number of electron     559.9999646 magnetization 
 augmentation part       41.6769393 magnetization 

 Broyden mixing:
  rms(total) = 0.13012E-02    rms(broyden)= 0.13009E-02
  rms(prec ) = 0.16781E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8691
  6.8952  3.2318  2.4965  2.4965  0.9583  0.9583  1.1852  1.1852  1.0428  1.0428
  0.9681  0.9681  0.8703

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45850.79289047
  -Hartree energ DENC   =    -77784.69748410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.46852224
  PAW double counting   =     82336.97482938   -81940.42108910
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5267.67237648
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.82594074 eV

  energy without entropy =     -846.83753659  energy(sigma->0) =     -846.82980602


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




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



 eigenvalue-minimisations  :  2697
 total energy-change (2. order) :-0.5515977E-03  (-0.3784160E-05)
 number of electron     559.9999646 magnetization 
 augmentation part       41.6772743 magnetization 

 Broyden mixing:
  rms(total) = 0.76054E-03    rms(broyden)= 0.75998E-03
  rms(prec ) = 0.90427E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8644
  7.1025  3.3761  2.6052  2.4762  1.2976  1.2976  0.9861  0.9861  1.0338  1.0338
  0.8714  0.8714  1.0822  1.0822

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45850.79289047
  -Hartree energ DENC   =    -77785.39408305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.46563328
  PAW double counting   =     82329.81850867   -81933.26554691
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5266.97266164
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.82649233 eV

  energy without entropy =     -846.83808818  energy(sigma->0) =     -846.83035762


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




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



 eigenvalue-minimisations  :  2733
 total energy-change (2. order) :-0.1038986E-03  (-0.3433521E-05)
 number of electron     559.9999646 magnetization 
 augmentation part       41.6770109 magnetization 

 Broyden mixing:
  rms(total) = 0.69387E-03    rms(broyden)= 0.69263E-03
  rms(prec ) = 0.76640E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8193
  7.3473  3.4914  2.7967  2.4766  1.2825  1.2825  0.9859  0.9859  1.1196  1.1196
  0.8996  0.8996  0.9305  0.8360  0.8360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45850.79289047
  -Hartree energ DENC   =    -77785.52307435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.46862518
  PAW double counting   =     82331.26194680   -81934.70871285
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5266.84703833
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.82659623 eV

  energy without entropy =     -846.83819208  energy(sigma->0) =     -846.83046152


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




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



 eigenvalue-minimisations  :  2013
 total energy-change (2. order) :-0.3116352E-04  (-0.3852156E-06)
 number of electron     559.9999646 magnetization 
 augmentation part       41.6771676 magnetization 

 Broyden mixing:
  rms(total) = 0.59797E-03    rms(broyden)= 0.59792E-03
  rms(prec ) = 0.64493E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8082
  7.3739  3.6434  2.8102  2.4542  1.3692  1.3692  1.3303  1.0540  1.0540  0.8584
  0.9039  0.9039  0.9824  0.9824  0.9210  0.9210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45850.79289047
  -Hartree energ DENC   =    -77785.56270281
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.46815130
  PAW double counting   =     82330.47215869   -81933.91797329
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5266.80791860
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.82662740 eV

  energy without entropy =     -846.83822325  energy(sigma->0) =     -846.83049268


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




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



 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.1913313E-04  (-0.1980742E-06)
 number of electron     559.9999646 magnetization 
 augmentation part       41.6771845 magnetization 

 Broyden mixing:
  rms(total) = 0.30508E-03    rms(broyden)= 0.30497E-03
  rms(prec ) = 0.34017E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9026
  7.9215  4.6210  2.9277  2.4849  2.1121  1.2986  1.2986  1.0017  1.0017  1.0199
  1.0199  0.8693  0.8693  0.9966  0.9966  0.9526  0.9526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45850.79289047
  -Hartree energ DENC   =    -77785.59117762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.46870080
  PAW double counting   =     82332.16578302   -81935.61117817
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5266.78043189
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.82664653 eV

  energy without entropy =     -846.83824238  energy(sigma->0) =     -846.83051181


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




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



 eigenvalue-minimisations  :  1977
 total energy-change (2. order) :-0.1108836E-04  (-0.1685675E-06)
 number of electron     559.9999646 magnetization 
 augmentation part       41.6771766 magnetization 

 Broyden mixing:
  rms(total) = 0.13872E-03    rms(broyden)= 0.13855E-03
  rms(prec ) = 0.15920E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8995
  7.9860  4.7540  2.8730  2.4207  2.4207  1.3695  1.3695  1.0035  1.0035  1.0116
  1.0116  1.0702  1.0702  1.1311  1.0565  0.8612  0.8894  0.8894

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45850.79289047
  -Hartree energ DENC   =    -77785.65149997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.46924862
  PAW double counting   =     82332.83761685   -81936.28264364
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5266.72103679
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.82665762 eV

  energy without entropy =     -846.83825347  energy(sigma->0) =     -846.83052290


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




----------------------------------------- Iteration    1(  24)  ---------------------------------------



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.2855923E-05  (-0.7101170E-07)
 number of electron     559.9999646 magnetization 
 augmentation part       41.6771766 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45850.79289047
  -Hartree energ DENC   =    -77785.67613280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.46954735
  PAW double counting   =     82333.40364867   -81936.84880789
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5266.69657312
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.82666047 eV

  energy without entropy =     -846.83825632  energy(sigma->0) =     -846.83052576


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




 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 -90.2904       2 -90.2896       3 -90.2215       4 -89.9512       5 -90.0447
       6 -90.2145       7 -90.3972       8 -90.1691       9 -90.2315      10 -90.2364
      11 -89.9229      12 -90.4128      13 -90.2017      14 -90.3308      15 -90.4416
      16 -90.2698      17 -91.1706      18 -89.9663      19 -90.3779      20 -90.1857
      21 -90.4483      22 -90.2277      23 -90.1621      24 -90.6401      25 -89.9445
      26 -90.5610      27 -90.1795      28 -91.1715      29 -90.7769      30 -90.6472
      31 -90.7158      32 -75.4395      33 -76.2883      34 -76.1431      35 -75.9974
      36 -76.4546      37 -76.1063      38 -76.1353      39 -75.8502      40 -76.0569
      41 -76.2271      42 -76.0650      43 -75.7055      44 -76.1829      45 -76.3004
      46 -76.1823      47 -76.7387      48 -75.4687      49 -75.9572      50 -76.0946
      51 -76.1340      52 -76.4210      53 -76.2012      54 -76.1511      55 -76.2098
      56 -76.0442      57 -76.3321      58 -76.0444      59 -76.3581      60 -76.1080
      61 -76.0613      62 -76.5254      63 -75.4700      64 -76.4943      65 -76.1249
      66 -76.9148      67 -76.5081      68 -76.4148      69 -76.1081      70 -76.5777
      71 -76.0672      72 -76.3465      73 -76.0518      74 -76.5284      75 -76.2595
      76 -76.7833      77 -76.2780      78 -76.3755      79 -75.4967      80 -76.0941
      81 -76.0805      82 -76.4921      83 -76.4904      84 -76.2277      85 -76.1508
      86 -76.9165      87 -76.0428      88 -76.5050      89 -76.0338      90 -76.4651
      91 -76.1662      92 -76.2118      93 -76.1772      94 -76.2444      95 -76.5247
      96 -76.5309      97 -76.3071      98 -76.3531      99 -76.0862     100 -76.3727
     101 -74.7655     102 -38.9275     103 -40.6652     104 -38.9634     105 -40.6165
     106 -38.9430     107 -40.7147     108 -38.9723     109 -40.6939     110 -40.4578
     111 -40.3190     112 -40.5748     113 -40.2374     114 -40.1804     115 -40.5896
     116 -38.6886     117 -38.8815
 
 
 
 E-fermi :  -1.3029     XC(G=0):  -6.1510     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4217      2.00000
      2     -21.8573      2.00000
      3     -21.8366      2.00000
      4     -21.6923      2.00000
      5     -21.6199      2.00000
      6     -21.5765      2.00000
      7     -21.5451      2.00000
      8     -21.4665      2.00000
      9     -21.4186      2.00000
     10     -21.4031      2.00000
     11     -21.3852      2.00000
     12     -21.3455      2.00000
     13     -21.3039      2.00000
     14     -21.1770      2.00000
     15     -21.1062      2.00000
     16     -21.1042      2.00000
     17     -21.0744      2.00000
     18     -21.0592      2.00000
     19     -21.0044      2.00000
     20     -20.9890      2.00000
     21     -20.9474      2.00000
     22     -20.8719      2.00000
     23     -20.8597      2.00000
     24     -20.7810      2.00000
     25     -20.7569      2.00000
     26     -20.6898      2.00000
     27     -20.6167      2.00000
     28     -20.5565      2.00000
     29     -20.5207      2.00000
     30     -20.4932      2.00000
     31     -20.4105      2.00000
     32     -20.3857      2.00000
     33     -20.3552      2.00000
     34     -20.3337      2.00000
     35     -20.3310      2.00000
     36     -20.3012      2.00000
     37     -20.2856      2.00000
     38     -20.2293      2.00000
     39     -20.1496      2.00000
     40     -20.1486      2.00000
     41     -20.1339      2.00000
     42     -20.1282      2.00000
     43     -20.1061      2.00000
     44     -20.0563      2.00000
     45     -20.0399      2.00000
     46     -19.9960      2.00000
     47     -19.9774      2.00000
     48     -19.9554      2.00000
     49     -19.9449      2.00000
     50     -19.9263      2.00000
     51     -19.8949      2.00000
     52     -19.8757      2.00000
     53     -19.8523      2.00000
     54     -19.8430      2.00000
     55     -19.8186      2.00000
     56     -19.8065      2.00000
     57     -19.7990      2.00000
     58     -19.7749      2.00000
     59     -19.7552      2.00000
     60     -19.7286      2.00000
     61     -19.7174      2.00000
     62     -19.6931      2.00000
     63     -19.6781      2.00000
     64     -19.6557      2.00000
     65     -19.6529      2.00000
     66     -19.6312      2.00000
     67     -19.5773      2.00000
     68     -19.5470      2.00000
     69     -19.4842      2.00000
     70     -19.3254      2.00000
     71     -11.7031      2.00000
     72     -11.2729      2.00000
     73     -11.1564      2.00000
     74     -10.9665      2.00000
     75     -10.9274      2.00000
     76     -10.8960      2.00000
     77     -10.8633      2.00000
     78     -10.7690      2.00000
     79     -10.7663      2.00000
     80     -10.7106      2.00000
     81     -10.4860      2.00000
     82     -10.0794      2.00000
     83     -10.0053      2.00000
     84      -9.9716      2.00000
     85      -9.9589      2.00000
     86      -9.9386      2.00000
     87      -9.9229      2.00000
     88      -9.8535      2.00000
     89      -9.8370      2.00000
     90      -9.7004      2.00000
     91      -9.6508      2.00000
     92      -9.5320      2.00000
     93      -9.1395      2.00000
     94      -9.0455      2.00000
     95      -8.9499      2.00000
     96      -8.9206      2.00000
     97      -8.8531      2.00000
     98      -8.8111      2.00000
     99      -8.7603      2.00000
    100      -8.7268      2.00000
    101      -8.7229      2.00000
    102      -8.6331      2.00000
    103      -8.5917      2.00000
    104      -8.4967      2.00000
    105      -8.4461      2.00000
    106      -8.3634      2.00000
    107      -8.2879      2.00000
    108      -8.2261      2.00000
    109      -8.1514      2.00000
    110      -8.1139      2.00000
    111      -8.1032      2.00000
    112      -8.0381      2.00000
    113      -8.0151      2.00000
    114      -7.9941      2.00000
    115      -7.9748      2.00000
    116      -7.9471      2.00000
    117      -7.9411      2.00000
    118      -7.9010      2.00000
    119      -7.8893      2.00000
    120      -7.8837      2.00000
    121      -7.8583      2.00000
    122      -7.8186      2.00000
    123      -7.7957      2.00000
    124      -7.7727      2.00000
    125      -7.7252      2.00000
    126      -7.6865      2.00000
    127      -7.6749      2.00000
    128      -7.6593      2.00000
    129      -7.6145      2.00000
    130      -7.5875      2.00000
    131      -7.5409      2.00000
    132      -7.4988      2.00000
    133      -7.4685      2.00000
    134      -7.4621      2.00000
    135      -7.4212      2.00000
    136      -7.3999      2.00000
    137      -7.3463      2.00000
    138      -7.2734      2.00000
    139      -7.2120      2.00000
    140      -7.1307      2.00000
    141      -6.9265      2.00000
    142      -6.6325      2.00000
    143      -6.2202      2.00000
    144      -5.9815      2.00000
    145      -5.8848      2.00000
    146      -5.7834      2.00000
    147      -5.7512      2.00000
    148      -5.6993      2.00000
    149      -5.6693      2.00000
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    159      -5.3870      2.00000
    160      -5.3703      2.00000
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    162      -5.3340      2.00000
    163      -5.3303      2.00000
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    191      -4.5989      2.00000
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    194      -4.5621      2.00000
    195      -4.5171      2.00000
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    198      -4.4473      2.00000
    199      -4.4244      2.00000
    200      -4.4014      2.00000
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    202      -4.3535      2.00000
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    204      -4.3094      2.00000
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    206      -4.2712      2.00000
    207      -4.2624      2.00000
    208      -4.2289      2.00000
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    210      -4.1950      2.00000
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    212      -4.1373      2.00000
    213      -4.1070      2.00000
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    215      -4.0662      2.00000
    216      -4.0124      2.00000
    217      -4.0089      2.00000
    218      -3.9625      2.00000
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    220      -3.9143      2.00000
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    240      -3.4911      2.00000
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    244      -3.3882      2.00000
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    250      -3.2571      2.00000
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    253      -3.1999      2.00000
    254      -3.1916      2.00000
    255      -3.1567      2.00000
    256      -3.1309      2.00000
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    262      -3.0222      2.00000
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    266      -2.9557      2.00000
    267      -2.9264      2.00000
    268      -2.8734      2.00000
    269      -2.8497      2.00000
    270      -2.8295      2.00000
    271      -2.7947      2.00000
    272      -2.7276      2.00000
    273      -2.6889      2.00000
    274      -2.6608      2.00000
    275      -2.6387      2.00000
    276      -2.5605      2.00000
    277      -2.4999      2.00000
    278      -2.4521      2.00000
    279      -2.4234      2.00000
    280      -1.4713      2.00010
    281       2.5366     -0.00000
    282       3.1330     -0.00000
    283       3.5998     -0.00000
    284       3.9063     -0.00000
    285       4.3664      0.00000
    286       4.4575      0.00000
    287       4.4875      0.00000
    288       4.5689      0.00000
    289       4.6062      0.00000
    290       4.8023      0.00000
    291       4.8436      0.00000
    292       4.9232      0.00000
    293       5.1658      0.00000
    294       5.2006      0.00000
    295       5.2421      0.00000
    296       5.3021      0.00000
    297       5.3713      0.00000
    298       5.3803      0.00000
    299       5.4229      0.00000
    300       5.4704      0.00000
    301       5.5822      0.00000
    302       5.6468      0.00000
    303       5.7099      0.00000
    304       5.7425      0.00000
    305       5.8600      0.00000
    306       5.8846      0.00000
    307       5.9539      0.00000
    308       6.0050      0.00000
    309       6.0624      0.00000
    310       6.1078      0.00000
    311       6.2010      0.00000
    312       6.2281      0.00000
    313       6.2511      0.00000
    314       6.2657      0.00000
    315       6.3364      0.00000
    316       6.3550      0.00000
    317       6.3777      0.00000
    318       6.4174      0.00000
    319       6.4298      0.00000
    320       6.4722      0.00000
    321       6.5488      0.00000
    322       6.5589      0.00000
    323       6.5822      0.00000
    324       6.6028      0.00000
    325       6.6492      0.00000
    326       6.6558      0.00000
    327       6.6709      0.00000
    328       6.7621      0.00000
    329       6.7762      0.00000
    330       6.8130      0.00000
    331       6.8229      0.00000
    332       6.8390      0.00000
    333       6.8791      0.00000
    334       6.8873      0.00000
    335       6.9029      0.00000
    336       6.9299      0.00000
    337       6.9825      0.00000
    338       7.0121      0.00000
    339       7.0475      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4050      2.00000
      2     -21.9155      2.00000
      3     -21.7859      2.00000
      4     -21.6815      2.00000
      5     -21.6346      2.00000
      6     -21.5711      2.00000
      7     -21.5411      2.00000
      8     -21.4821      2.00000
      9     -21.4157      2.00000
     10     -21.3620      2.00000
     11     -21.3165      2.00000
     12     -21.2966      2.00000
     13     -21.2878      2.00000
     14     -21.2648      2.00000
     15     -21.2587      2.00000
     16     -21.2242      2.00000
     17     -21.1811      2.00000
     18     -21.1366      2.00000
     19     -20.9454      2.00000
     20     -20.9341      2.00000
     21     -20.8316      2.00000
     22     -20.8245      2.00000
     23     -20.7835      2.00000
     24     -20.7681      2.00000
     25     -20.6736      2.00000
     26     -20.6653      2.00000
     27     -20.6213      2.00000
     28     -20.5904      2.00000
     29     -20.5646      2.00000
     30     -20.4935      2.00000
     31     -20.4285      2.00000
     32     -20.4034      2.00000
     33     -20.3624      2.00000
     34     -20.3188      2.00000
     35     -20.2971      2.00000
     36     -20.2518      2.00000
     37     -20.2375      2.00000
     38     -20.2150      2.00000
     39     -20.2005      2.00000
     40     -20.1818      2.00000
     41     -20.1300      2.00000
     42     -20.0863      2.00000
     43     -20.0636      2.00000
     44     -20.0491      2.00000
     45     -20.0147      2.00000
     46     -20.0049      2.00000
     47     -19.9897      2.00000
     48     -19.9665      2.00000
     49     -19.9595      2.00000
     50     -19.9397      2.00000
     51     -19.9044      2.00000
     52     -19.8817      2.00000
     53     -19.8664      2.00000
     54     -19.8447      2.00000
     55     -19.8288      2.00000
     56     -19.8107      2.00000
     57     -19.8030      2.00000
     58     -19.7679      2.00000
     59     -19.7545      2.00000
     60     -19.7430      2.00000
     61     -19.7294      2.00000
     62     -19.7193      2.00000
     63     -19.7153      2.00000
     64     -19.6680      2.00000
     65     -19.6480      2.00000
     66     -19.6321      2.00000
     67     -19.5680      2.00000
     68     -19.5457      2.00000
     69     -19.4832      2.00000
     70     -19.3256      2.00000
     71     -11.4888      2.00000
     72     -11.3666      2.00000
     73     -11.1940      2.00000
     74     -11.0658      2.00000
     75     -10.9688      2.00000
     76     -10.9026      2.00000
     77     -10.6885      2.00000
     78     -10.6366      2.00000
     79     -10.5869      2.00000
     80     -10.5667      2.00000
     81     -10.5451      2.00000
     82     -10.5032      2.00000
     83     -10.4265      2.00000
     84     -10.3334      2.00000
     85     -10.0007      2.00000
     86      -9.9439      2.00000
     87      -9.8612      2.00000
     88      -9.7492      2.00000
     89      -9.6395      2.00000
     90      -9.2923      2.00000
     91      -9.2512      2.00000
     92      -9.2121      2.00000
     93      -9.1834      2.00000
     94      -9.1569      2.00000
     95      -9.1521      2.00000
     96      -9.1000      2.00000
     97      -9.0562      2.00000
     98      -8.9215      2.00000
     99      -8.7732      2.00000
    100      -8.7347      2.00000
    101      -8.7040      2.00000
    102      -8.6620      2.00000
    103      -8.6075      2.00000
    104      -8.5250      2.00000
    105      -8.4619      2.00000
    106      -8.3484      2.00000
    107      -8.2347      2.00000
    108      -8.2234      2.00000
    109      -8.1301      2.00000
    110      -8.1111      2.00000
    111      -8.0582      2.00000
    112      -8.0315      2.00000
    113      -8.0203      2.00000
    114      -7.9999      2.00000
    115      -7.9779      2.00000
    116      -7.9419      2.00000
    117      -7.9104      2.00000
    118      -7.9035      2.00000
    119      -7.8704      2.00000
    120      -7.8622      2.00000
    121      -7.8206      2.00000
    122      -7.7901      2.00000
    123      -7.7564      2.00000
    124      -7.7334      2.00000
    125      -7.7232      2.00000
    126      -7.6939      2.00000
    127      -7.6918      2.00000
    128      -7.6680      2.00000
    129      -7.6450      2.00000
    130      -7.6087      2.00000
    131      -7.5542      2.00000
    132      -7.5151      2.00000
    133      -7.4979      2.00000
    134      -7.4492      2.00000
    135      -7.4249      2.00000
    136      -7.4238      2.00000
    137      -7.4031      2.00000
    138      -7.3295      2.00000
    139      -7.1859      2.00000
    140      -7.1006      2.00000
    141      -6.9116      2.00000
    142      -6.6738      2.00000
    143      -6.1457      2.00000
    144      -5.9944      2.00000
    145      -5.8854      2.00000
    146      -5.7952      2.00000
    147      -5.7405      2.00000
    148      -5.7246      2.00000
    149      -5.6984      2.00000
    150      -5.6472      2.00000
    151      -5.6274      2.00000
    152      -5.5932      2.00000
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    154      -5.5113      2.00000
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    156      -5.4323      2.00000
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    158      -5.3725      2.00000
    159      -5.3393      2.00000
    160      -5.3326      2.00000
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    162      -5.2921      2.00000
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    166      -5.1897      2.00000
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    170      -5.1092      2.00000
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    175      -4.9895      2.00000
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    180      -4.8627      2.00000
    181      -4.8252      2.00000
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    183      -4.7579      2.00000
    184      -4.7415      2.00000
    185      -4.7236      2.00000
    186      -4.6882      2.00000
    187      -4.6750      2.00000
    188      -4.6665      2.00000
    189      -4.6303      2.00000
    190      -4.6067      2.00000
    191      -4.5890      2.00000
    192      -4.5741      2.00000
    193      -4.5165      2.00000
    194      -4.5097      2.00000
    195      -4.4976      2.00000
    196      -4.4717      2.00000
    197      -4.4485      2.00000
    198      -4.4447      2.00000
    199      -4.4145      2.00000
    200      -4.4046      2.00000
    201      -4.3713      2.00000
    202      -4.3467      2.00000
    203      -4.3290      2.00000
    204      -4.3035      2.00000
    205      -4.2716      2.00000
    206      -4.2542      2.00000
    207      -4.2298      2.00000
    208      -4.2192      2.00000
    209      -4.2156      2.00000
    210      -4.1794      2.00000
    211      -4.1389      2.00000
    212      -4.1265      2.00000
    213      -4.1038      2.00000
    214      -4.0849      2.00000
    215      -4.0621      2.00000
    216      -4.0551      2.00000
    217      -4.0497      2.00000
    218      -4.0150      2.00000
    219      -3.9637      2.00000
    220      -3.9394      2.00000
    221      -3.9030      2.00000
    222      -3.8639      2.00000
    223      -3.8521      2.00000
    224      -3.8415      2.00000
    225      -3.8260      2.00000
    226      -3.8106      2.00000
    227      -3.7978      2.00000
    228      -3.7804      2.00000
    229      -3.7604      2.00000
    230      -3.7242      2.00000
    231      -3.7104      2.00000
    232      -3.7084      2.00000
    233      -3.6631      2.00000
    234      -3.6472      2.00000
    235      -3.6355      2.00000
    236      -3.6053      2.00000
    237      -3.5879      2.00000
    238      -3.5590      2.00000
    239      -3.5321      2.00000
    240      -3.4959      2.00000
    241      -3.4740      2.00000
    242      -3.4149      2.00000
    243      -3.4048      2.00000
    244      -3.3486      2.00000
    245      -3.3406      2.00000
    246      -3.3293      2.00000
    247      -3.3124      2.00000
    248      -3.2941      2.00000
    249      -3.2857      2.00000
    250      -3.2756      2.00000
    251      -3.2352      2.00000
    252      -3.2293      2.00000
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    254      -3.1539      2.00000
    255      -3.1395      2.00000
    256      -3.1220      2.00000
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    258      -3.0741      2.00000
    259      -3.0692      2.00000
    260      -3.0664      2.00000
    261      -3.0350      2.00000
    262      -3.0282      2.00000
    263      -3.0016      2.00000
    264      -2.9841      2.00000
    265      -2.9735      2.00000
    266      -2.9250      2.00000
    267      -2.9099      2.00000
    268      -2.8881      2.00000
    269      -2.8703      2.00000
    270      -2.8607      2.00000
    271      -2.7877      2.00000
    272      -2.7532      2.00000
    273      -2.6857      2.00000
    274      -2.6381      2.00000
    275      -2.6309      2.00000
    276      -2.5820      2.00000
    277      -2.5140      2.00000
    278      -2.4648      2.00000
    279      -2.4568      2.00000
    280      -1.4710      1.99947
    281       2.8350     -0.00000
    282       3.5167     -0.00000
    283       3.6474     -0.00000
    284       3.6835     -0.00000
    285       3.9501     -0.00000
    286       4.1708      0.00000
    287       4.3047      0.00000
    288       4.7207      0.00000
    289       4.7430      0.00000
    290       4.7866      0.00000
    291       4.8063      0.00000
    292       4.8243      0.00000
    293       4.9298      0.00000
    294       5.0841      0.00000
    295       5.1454      0.00000
    296       5.2017      0.00000
    297       5.3599      0.00000
    298       5.4562      0.00000
    299       5.5627      0.00000
    300       5.6348      0.00000
    301       5.6738      0.00000
    302       5.7106      0.00000
    303       5.7649      0.00000
    304       5.7922      0.00000
    305       5.8170      0.00000
    306       5.9092      0.00000
    307       6.0009      0.00000
    308       6.0524      0.00000
    309       6.0981      0.00000
    310       6.1197      0.00000
    311       6.1445      0.00000
    312       6.1817      0.00000
    313       6.2760      0.00000
    314       6.2941      0.00000
    315       6.3178      0.00000
    316       6.3651      0.00000
    317       6.4178      0.00000
    318       6.4477      0.00000
    319       6.5139      0.00000
    320       6.5349      0.00000
    321       6.5549      0.00000
    322       6.5935      0.00000
    323       6.6116      0.00000
    324       6.6548      0.00000
    325       6.6797      0.00000
    326       6.6970      0.00000
    327       6.7411      0.00000
    328       6.7599      0.00000
    329       6.7946      0.00000
    330       6.8029      0.00000
    331       6.8281      0.00000
    332       6.8602      0.00000
    333       6.8747      0.00000
    334       6.8953      0.00000
    335       6.9124      0.00000
    336       6.9467      0.00000
    337       6.9569      0.00000
    338       6.9805      0.00000
    339       6.9946      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.4102      2.00000
      2     -21.8595      2.00000
      3     -21.7903      2.00000
      4     -21.7213      2.00000
      5     -21.6802      2.00000
      6     -21.5602      2.00000
      7     -21.5370      2.00000
      8     -21.4663      2.00000
      9     -21.4017      2.00000
     10     -21.3528      2.00000
     11     -21.3450      2.00000
     12     -21.2965      2.00000
     13     -21.2798      2.00000
     14     -21.2612      2.00000
     15     -21.2492      2.00000
     16     -21.2303      2.00000
     17     -21.2054      2.00000
     18     -21.0552      2.00000
     19     -20.9728      2.00000
     20     -20.9523      2.00000
     21     -20.8691      2.00000
     22     -20.8364      2.00000
     23     -20.7824      2.00000
     24     -20.7343      2.00000
     25     -20.6940      2.00000
     26     -20.6759      2.00000
     27     -20.6123      2.00000
     28     -20.5638      2.00000
     29     -20.5575      2.00000
     30     -20.5303      2.00000
     31     -20.4562      2.00000
     32     -20.3867      2.00000
     33     -20.3563      2.00000
     34     -20.3401      2.00000
     35     -20.2920      2.00000
     36     -20.2345      2.00000
     37     -20.2216      2.00000
     38     -20.2178      2.00000
     39     -20.2099      2.00000
     40     -20.1859      2.00000
     41     -20.1382      2.00000
     42     -20.1000      2.00000
     43     -20.0706      2.00000
     44     -20.0300      2.00000
     45     -20.0167      2.00000
     46     -19.9905      2.00000
     47     -19.9740      2.00000
     48     -19.9542      2.00000
     49     -19.9242      2.00000
     50     -19.8968      2.00000
     51     -19.8869      2.00000
     52     -19.8777      2.00000
     53     -19.8603      2.00000
     54     -19.8530      2.00000
     55     -19.8380      2.00000
     56     -19.8299      2.00000
     57     -19.8161      2.00000
     58     -19.7818      2.00000
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    304       5.8219      0.00000
    305       5.9661      0.00000
    306       6.0041      0.00000
    307       6.0816      0.00000
    308       6.1264      0.00000
    309       6.1612      0.00000
    310       6.2359      0.00000
    311       6.2845      0.00000
    312       6.3227      0.00000
    313       6.3377      0.00000
    314       6.3782      0.00000
    315       6.4088      0.00000
    316       6.4673      0.00000
    317       6.4857      0.00000
    318       6.5241      0.00000
    319       6.5499      0.00000
    320       6.5661      0.00000
    321       6.5929      0.00000
    322       6.6064      0.00000
    323       6.6854      0.00000
    324       6.7171      0.00000
    325       6.7264      0.00000
    326       6.7672      0.00000
    327       6.7842      0.00000
    328       6.7893      0.00000
    329       6.8198      0.00000
    330       6.8585      0.00000
    331       6.8817      0.00000
    332       6.9052      0.00000
    333       6.9232      0.00000
    334       6.9379      0.00000
    335       6.9554      0.00000
    336       6.9684      0.00000
    337       6.9876      0.00000
    338       7.0070      0.00000
    339       7.0408      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
 19.208  26.804  -0.002  -0.001  -0.001  -0.004  -0.001  -0.002
 26.804  37.408  -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
 -0.001  -0.001  -0.000   4.283  -0.000  -0.000   7.987  -0.000
 -0.001  -0.001   0.000  -0.000   4.283   0.000  -0.000   7.987
 -0.004  -0.005   7.988  -0.000   0.000  14.907  -0.001   0.000
 -0.001  -0.001  -0.000   7.987  -0.000  -0.001  14.906  -0.001
 -0.002  -0.003   0.000  -0.000   7.987   0.000  -0.001  14.907
 total augmentation occupancy for first ion, spin component:           1
 13.357  -7.078   0.200   0.015   0.076  -0.082  -0.007  -0.033
 -7.078   3.881  -0.118  -0.010  -0.042   0.047   0.005   0.019
  0.200  -0.118   5.979   0.058  -0.119  -1.968  -0.015   0.046
  0.015  -0.010   0.058   6.440   0.023  -0.015  -2.147  -0.010
  0.076  -0.042  -0.119   0.023   5.976   0.046  -0.010  -1.964
 -0.082   0.047  -1.968  -0.015   0.046   0.667   0.005  -0.017
 -0.007   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   57488.74642 57458.61809-69096.76027   -74.91191   397.37563  -141.42926
  Hartree 67441.45664 67166.15371-56821.85961     5.06203   440.68382  -102.73444
  E(xc)   -2610.56425 -2609.10279 -2610.60811     0.57263    -0.18416    -0.29979
  Local  ************************118017.23513    74.59958  -859.06668   216.77564
  n-local  -800.63940  -795.50509  -782.07156   -10.69975    -4.80803     0.66888
  augment   335.47416   332.25511   329.77110     0.99254     1.81217     1.62221
  Kinetic 10528.52027 10478.11397 10437.72061    13.88347    27.69127    21.42734
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -21.2652854    -25.1084015    -42.9755170      9.4985900      3.5040305     -3.9694089
  in kB      -15.3161439    -18.0841162    -30.9527567      6.8412800      2.5237487     -2.8589336
  external PRESSURE =     -21.4510056 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
 -----------------------------------------------------------------------------------------------
   0.477E+01 0.110E+02 0.734E+02   -.432E+01 -.102E+02 -.733E+02   -.440E+00 -.733E+00 -.593E-01   -.286E-04 -.958E-04 -.140E-03
   0.229E+01 0.779E+01 0.231E+03   -.245E+01 -.759E+01 -.231E+03   0.832E-01 -.257E+00 -.316E+00   -.218E-04 -.507E-04 0.110E-03
   0.432E+02 0.565E+02 -.457E+03   -.432E+02 -.574E+02 0.457E+03   -.187E-01 0.912E+00 -.684E-01   0.465E-05 -.196E-03 0.392E-03
   0.243E+01 -.908E+01 0.508E+03   -.276E+01 0.118E+02 -.509E+03   0.324E+00 -.270E+01 0.146E+01   0.549E-04 -.357E-04 0.797E-04
   0.184E+02 0.236E+00 -.767E+02   -.155E+02 0.111E+01 0.774E+02   -.295E+01 -.831E+00 -.125E+01   -.768E-04 -.624E-04 -.248E-03
   0.814E+01 0.285E+00 0.375E+03   -.796E+01 -.105E+00 -.375E+03   -.184E+00 -.166E+00 0.284E+00   -.464E-04 -.493E-04 0.235E-03
   -.832E+01 0.535E+01 -.215E+03   0.173E+01 -.259E+01 0.216E+03   0.664E+01 -.267E+01 -.754E+00   0.428E-04 -.160E-03 -.970E-05
   -.326E+00 -.136E+00 0.743E+02   0.197E+00 -.964E-01 -.740E+02   0.197E-01 -.435E-02 0.133E-01   -.211E-04 0.663E-04 -.118E-03
   -.351E+00 0.561E+01 0.227E+03   0.224E+00 -.525E+01 -.227E+03   0.888E-01 -.351E+00 -.265E+00   -.668E-06 0.234E-04 0.122E-03
   0.217E+02 -.697E+02 -.462E+03   -.238E+02 0.680E+02 0.460E+03   0.235E+01 0.163E+01 0.252E+01   0.617E-05 0.245E-03 0.661E-03
   0.324E+01 -.146E+02 0.509E+03   -.347E+01 0.172E+02 -.510E+03   0.227E+00 -.261E+01 0.161E+01   0.630E-04 0.118E-03 -.352E-04
   0.100E+02 0.357E+01 -.103E+03   -.953E+01 -.392E+01 0.102E+03   -.199E+00 0.192E+00 0.758E+00   -.111E-03 0.444E-04 -.855E-04
   0.661E+01 -.219E+01 0.373E+03   -.655E+01 0.218E+01 -.374E+03   -.832E-01 -.163E-01 0.373E+00   -.508E-04 0.856E-04 0.222E-03
   0.816E+00 0.210E+02 -.272E+03   -.460E+00 -.198E+02 0.274E+03   -.289E+00 -.129E+01 -.119E+01   -.140E-04 0.136E-03 0.909E-04
   -.398E+01 -.167E+01 0.812E+02   0.405E+01 0.121E+01 -.817E+02   -.361E-01 0.409E+00 0.247E+00   0.517E-04 -.103E-03 -.816E-04
   -.648E+01 0.634E+01 0.227E+03   0.648E+01 -.605E+01 -.227E+03   0.764E-01 -.318E+00 0.240E+00   -.970E-05 -.205E-04 0.143E-03
   -.463E+02 0.861E+02 -.494E+03   0.434E+02 -.823E+02 0.491E+03   0.289E+01 -.379E+01 0.244E+01   -.332E-04 -.159E-03 0.297E-03
   -.596E+01 -.430E+01 0.511E+03   0.557E+01 0.710E+01 -.513E+03   0.444E+00 -.281E+01 0.156E+01   -.179E-04 -.584E-04 0.181E-03
   0.104E+01 -.169E+02 -.649E+02   -.173E+01 0.181E+02 0.645E+02   0.411E+00 -.357E+00 0.212E+00   0.791E-04 -.101E-03 -.225E-03
   -.125E+01 0.710E+00 0.381E+03   0.129E+01 -.683E+00 -.380E+03   -.259E-01 0.338E-01 -.343E+00   -.204E-05 -.461E-04 0.273E-03
   -.110E+02 -.234E+02 -.229E+03   0.137E+02 0.231E+02 0.227E+03   -.268E+01 0.334E+00 0.149E+01   -.254E-04 -.889E-04 -.138E-04
   -.265E+01 -.850E+01 0.744E+02   0.246E+01 0.751E+01 -.740E+02   0.125E+00 0.914E+00 -.209E+00   0.612E-04 0.132E-03 -.136E-03
   0.120E-01 0.452E+01 0.232E+03   0.361E+00 -.430E+01 -.232E+03   -.311E+00 -.197E+00 0.239E+00   -.314E-04 0.344E-04 0.140E-03
   -.384E+02 -.713E+02 -.479E+03   0.338E+02 0.728E+02 0.482E+03   0.457E+01 -.148E+01 -.365E+01   0.725E-04 0.201E-03 0.578E-03
   -.672E+01 -.681E+01 0.512E+03   0.619E+01 0.960E+01 -.513E+03   0.571E+00 -.279E+01 0.159E+01   -.129E-04 0.113E-03 0.836E-04
   -.323E+01 0.433E+01 -.103E+03   0.226E+01 -.581E+01 0.101E+03   0.133E+01 0.840E+00 0.233E+01   0.962E-04 0.325E-04 -.140E-03
   -.264E+01 -.643E+01 0.385E+03   0.243E+01 0.607E+01 -.385E+03   0.220E+00 0.374E+00 -.751E-01   -.115E-04 0.946E-04 0.279E-03
   -.243E+02 0.136E+02 -.280E+03   0.218E+02 -.146E+02 0.279E+03   0.254E+01 0.111E+01 0.668E+00   -.646E-05 0.709E-04 0.508E-04
   -.244E+02 0.235E+02 -.557E+03   0.278E+02 -.228E+02 0.554E+03   -.327E+01 -.726E+00 0.234E+01   -.126E-04 0.594E-04 0.580E-03
   -.529E+01 0.662E+02 -.573E+03   0.291E+01 -.648E+02 0.570E+03   0.228E+01 -.133E+01 0.284E+01   0.411E-05 -.209E-03 0.496E-03
   0.331E+02 -.258E+02 -.570E+03   -.284E+02 0.259E+02 0.567E+03   -.459E+01 0.790E-01 0.210E+01   -.142E-03 0.183E-03 0.689E-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   0.121E-03 -.165E-03 -.159E-03
   0.521E+02 -.250E+02 -.115E+03   -.625E+02 0.372E+02 0.128E+03   0.102E+02 -.122E+02 -.129E+02   -.111E-03 -.142E-03 -.303E-03
   0.108E+03 0.537E+01 0.457E+03   -.132E+03 -.708E+01 -.457E+03   0.240E+02 0.173E+01 -.270E+00   0.534E-05 -.814E-04 0.335E-03
   0.904E+02 0.974E+02 -.346E+03   -.100E+03 -.107E+03 0.327E+03   0.990E+01 0.989E+01 0.187E+02   0.121E-04 -.351E-03 0.261E-03
   -.378E+02 0.794E+02 0.863E+03   0.312E+02 -.108E+03 -.848E+03   0.656E+01 0.291E+02 -.145E+02   0.112E-04 -.207E-03 -.136E-03
   -.618E+02 -.288E+02 0.698E+02   0.802E+02 0.384E+02 -.788E+02   -.184E+02 -.978E+01 0.893E+01   -.126E-03 -.156E-03 -.358E-03
   -.858E+02 0.651E+01 0.447E+03   0.107E+03 -.908E+01 -.447E+03   -.211E+02 0.250E+01 -.859E-01   -.377E-04 -.668E-04 0.368E-03
   0.261E+02 -.255E+02 -.621E+03   -.181E+02 0.123E+02 0.636E+03   -.803E+01 0.130E+02 -.154E+02   -.984E-05 0.172E-03 0.503E-03
   0.167E+02 0.975E+02 0.708E+03   -.203E+02 -.120E+03 -.712E+03   0.370E+01 0.230E+02 0.435E+01   -.455E-04 -.272E-04 0.442E-03
   0.631E+02 -.954E+01 -.925E+02   -.769E+02 0.676E+01 0.770E+02   0.134E+02 0.210E+01 0.166E+02   0.128E-03 -.102E-03 -.407E-03
   0.167E+02 -.936E+02 0.640E+03   -.185E+02 0.115E+03 -.636E+03   0.175E+01 -.212E+02 -.445E+01   -.715E-04 -.734E-04 0.379E-03
   0.472E+02 -.897E+02 -.325E+03   -.521E+02 0.108E+03 0.341E+03   0.494E+01 -.179E+02 -.162E+02   -.425E-04 -.138E-03 -.257E-03
   -.214E+02 0.977E+02 0.159E+03   0.282E+02 -.119E+03 -.150E+03   -.678E+01 0.217E+02 -.901E+01   -.118E-04 -.344E-04 -.101E-03
   0.795E+02 0.875E+02 -.866E+03   -.825E+02 -.717E+02 0.897E+03   0.290E+01 -.158E+02 -.312E+02   0.209E-03 -.374E-03 0.650E-03
   -.255E+02 -.454E+02 0.303E+03   0.320E+02 0.586E+02 -.313E+03   -.654E+01 -.131E+02 0.106E+02   -.517E-04 -.148E-03 0.512E-04
   -.567E+02 0.109E+03 -.951E+03   0.608E+02 -.117E+03 0.973E+03   -.413E+01 0.735E+01 -.224E+02   0.150E-04 -.395E-04 0.573E-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   0.222E-03 -.127E-03 0.153E-03
   0.732E+02 -.456E+02 -.690E+02   -.885E+02 0.548E+02 0.783E+02   0.151E+02 -.897E+01 -.985E+01   -.566E-04 0.892E-04 -.373E-03
   0.103E+03 -.259E+00 0.455E+03   -.127E+03 -.120E+01 -.454E+03   0.241E+02 0.152E+01 -.457E+00   0.393E-04 0.109E-03 0.356E-03
   -.650E+02 -.131E+02 -.442E+03   0.810E+02 0.539E+00 0.429E+03   -.159E+02 0.127E+02 0.128E+02   -.418E-04 0.410E-03 0.368E-03
   -.456E+02 0.853E+02 0.859E+03   0.398E+02 -.114E+03 -.844E+03   0.583E+01 0.288E+02 -.159E+02   0.674E-04 0.248E-03 -.295E-03
   -.519E+02 -.408E+02 0.582E+02   0.664E+02 0.514E+02 -.692E+02   -.145E+02 -.104E+02 0.110E+02   -.119E-03 0.158E-03 -.174E-03
   -.892E+02 0.389E+01 0.446E+03   0.111E+03 -.561E+01 -.446E+03   -.219E+02 0.170E+01 -.211E+00   -.450E-04 0.292E-04 0.390E-03
   -.679E+02 0.796E+02 -.700E+03   0.885E+02 -.874E+02 0.717E+03   -.205E+02 0.775E+01 -.168E+02   -.653E-04 -.606E-04 0.480E-03
   0.987E+01 0.949E+02 0.693E+03   -.121E+02 -.118E+03 -.695E+03   0.224E+01 0.232E+02 0.246E+01   -.562E-04 0.211E-03 0.383E-03
   0.471E+02 0.318E+02 -.146E+03   -.586E+02 -.358E+02 0.128E+03   0.117E+02 0.404E+01 0.172E+02   0.917E-04 0.128E-03 -.155E-03
   0.183E+02 -.985E+02 0.647E+03   -.200E+02 0.120E+03 -.643E+03   0.163E+01 -.211E+02 -.378E+01   -.866E-04 0.893E-04 0.298E-03
   0.573E+02 0.120E+02 -.405E+03   -.691E+02 -.997E+01 0.422E+03   0.118E+02 -.202E+01 -.169E+02   -.303E-04 0.104E-03 -.626E-04
   -.357E+02 0.764E+02 0.131E+03   0.451E+02 -.955E+02 -.117E+03   -.934E+01 0.192E+02 -.132E+02   -.672E-05 0.108E-03 -.165E-03
   -.412E+02 -.395E+02 0.345E+03   0.520E+02 0.499E+02 -.361E+03   -.109E+02 -.104E+02 0.159E+02   -.580E-04 0.303E-04 0.146E-03
   -.917E+02 -.569E+02 -.952E+03   0.101E+03 0.637E+02 0.977E+03   -.912E+01 -.676E+01 -.245E+02   0.947E-04 0.304E-03 0.103E-02
   0.682E+02 -.482E+02 0.908E+03   -.896E+02 0.415E+02 -.933E+03   0.214E+02 0.665E+01 0.249E+02   -.276E-04 -.139E-03 -.159E-04
   0.532E+02 -.171E+02 -.117E+03   -.663E+02 0.308E+02 0.132E+03   0.132E+02 -.138E+02 -.144E+02   0.151E-03 -.181E-03 -.347E-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   0.716E-04 -.663E-04 0.482E-03
   -.203E+02 0.109E+03 -.352E+03   0.989E+01 -.123E+03 0.333E+03   0.104E+02 0.142E+02 0.186E+02   0.108E-03 -.293E-03 0.513E-04
   -.579E+02 0.822E+02 0.856E+03   0.545E+02 -.111E+03 -.839E+03   0.332E+01 0.289E+02 -.167E+02   0.936E-04 -.228E-03 0.580E-04
   -.788E+02 -.457E+02 0.117E+03   0.968E+02 0.571E+02 -.130E+03   -.180E+02 -.115E+02 0.136E+02   0.330E-04 -.148E-03 -.326E-03
   -.327E+02 0.437E+02 0.344E+03   0.398E+02 -.561E+02 -.328E+03   -.714E+01 0.124E+02 -.156E+02   -.237E-04 -.591E-04 0.250E-03
   -.777E+02 -.103E+03 -.498E+03   0.881E+02 0.127E+03 0.492E+03   -.104E+02 -.235E+02 0.615E+01   -.111E-03 -.583E-04 0.398E-03
   0.125E+00 0.701E+02 0.696E+03   0.303E+00 -.869E+02 -.700E+03   -.374E+00 0.168E+02 0.365E+01   0.955E-04 -.663E-04 0.402E-03
   0.807E+01 0.628E+02 -.129E+03   -.124E+02 -.789E+02 0.114E+03   0.534E+01 0.158E+02 0.123E+02   -.151E-03 -.135E-03 -.176E-03
   0.543E+01 -.823E+02 0.642E+03   -.825E+01 0.102E+03 -.638E+03   0.277E+01 -.197E+02 -.491E+01   0.779E-05 -.116E-03 0.507E-03
   -.863E+01 -.145E+03 -.321E+03   0.117E+01 0.166E+03 0.334E+03   0.749E+01 -.211E+02 -.139E+02   0.150E-03 -.563E-04 -.240E-03
   -.312E+02 0.591E+02 0.146E+03   0.364E+02 -.742E+02 -.135E+03   -.527E+01 0.152E+02 -.118E+02   -.183E-04 -.407E-04 -.231E-04
   0.143E+02 0.208E+03 -.908E+03   -.203E+02 -.232E+03 0.923E+03   0.596E+01 0.241E+02 -.156E+02   -.157E-03 -.323E-03 0.646E-03
   -.146E+02 -.616E+02 0.290E+03   0.180E+02 0.779E+02 -.299E+03   -.333E+01 -.163E+02 0.904E+01   0.468E-04 -.143E-03 0.660E-04
   0.739E+02 0.110E+03 -.100E+04   -.870E+02 -.111E+03 0.103E+04   0.133E+02 0.111E+01 -.298E+02   0.343E-04 -.378E-03 0.952E-03
   0.702E+02 -.467E+02 0.904E+03   -.924E+02 0.408E+02 -.928E+03   0.222E+02 0.588E+01 0.240E+02   -.706E-04 -.178E-03 0.291E-03
   0.465E+02 -.592E+02 -.112E+03   -.576E+02 0.714E+02 0.127E+03   0.110E+02 -.121E+02 -.154E+02   0.200E-03 0.127E-03 -.481E-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   0.549E-04 0.879E-04 0.524E-03
   -.277E+02 0.591E+01 -.494E+03   0.307E+02 -.216E+02 0.484E+03   -.287E+01 0.156E+02 0.105E+02   -.485E-04 0.283E-03 0.413E-03
   -.555E+02 0.823E+02 0.856E+03   0.511E+02 -.111E+03 -.839E+03   0.441E+01 0.289E+02 -.166E+02   0.151E-04 0.262E-03 0.735E-05
   -.600E+02 -.361E+02 0.804E+02   0.751E+02 0.481E+02 -.934E+02   -.151E+02 -.119E+02 0.130E+02   0.103E-04 0.145E-03 -.127E-03
   -.508E+02 0.348E+02 0.358E+03   0.614E+02 -.466E+02 -.345E+03   -.106E+02 0.118E+02 -.133E+02   -.113E-04 0.882E-04 0.302E-03
   -.107E+03 0.576E+02 -.651E+03   0.125E+03 -.657E+02 0.658E+03   -.182E+02 0.809E+01 -.776E+01   -.286E-04 -.175E-03 0.218E-03
   0.464E+01 0.491E+02 0.701E+03   -.469E+01 -.641E+02 -.705E+03   0.124E+00 0.150E+02 0.387E+01   0.104E-03 0.238E-03 0.309E-03
   0.442E+02 0.627E+02 -.179E+03   -.578E+02 -.769E+02 0.164E+03   0.129E+02 0.145E+02 0.172E+02   -.654E-04 0.174E-03 -.255E-03
   0.111E+01 -.922E+02 0.655E+03   -.328E+01 0.113E+03 -.651E+03   0.212E+01 -.205E+02 -.391E+01   0.275E-04 0.994E-04 0.408E-03
   0.259E+02 0.174E+02 -.390E+03   -.361E+02 -.111E+02 0.402E+03   0.103E+02 -.634E+01 -.125E+02   0.907E-04 0.195E-04 -.117E-03
   -.361E+02 0.227E+02 0.127E+03   0.458E+02 -.302E+02 -.112E+03   -.976E+01 0.743E+01 -.144E+02   -.495E-04 0.114E-03 -.657E-04
   0.407E+02 -.918E+02 -.625E+03   -.514E+02 0.907E+02 0.601E+03   0.107E+02 0.106E+01 0.235E+02   0.694E-04 0.391E-03 0.952E-03
   -.231E+02 -.528E+02 0.301E+03   0.288E+02 0.659E+02 -.312E+03   -.563E+01 -.131E+02 0.114E+02   0.447E-04 0.742E-04 0.143E-03
   0.867E+02 -.138E+03 -.865E+03   -.973E+02 0.151E+03 0.881E+03   0.110E+02 -.133E+02 -.162E+02   -.215E-03 0.448E-03 0.119E-02
   -.243E+01 0.935E+02 -.953E+03   0.815E+01 -.988E+02 0.972E+03   -.582E+01 0.526E+01 -.195E+02   -.177E-03 -.119E-04 0.991E-03
   0.347E+01 0.764E+01 -.484E+03   -.256E+02 0.140E+02 0.476E+03   0.221E+02 -.217E+02 0.757E+01   0.783E-04 -.265E-03 0.388E-03
   -.774E+02 -.158E+03 -.949E+03   0.104E+03 0.151E+03 0.977E+03   -.264E+02 0.695E+01 -.279E+02   -.967E-04 -.133E-03 0.643E-03
   -.923E+02 0.912E+01 -.929E+03   0.113E+03 0.223E+02 0.939E+03   -.211E+02 -.314E+02 -.103E+02   -.115E-04 0.596E-04 0.120E-02
   0.917E+02 -.152E+03 -.707E+03   -.105E+03 0.174E+03 0.680E+03   0.138E+02 -.227E+02 0.276E+02   0.124E-03 0.308E-03 0.107E-02
   -.311E+02 -.134E+02 -.915E+03   0.610E+01 0.147E+02 0.938E+03   0.244E+02 -.827E+00 -.222E+02   -.278E-03 0.245E-03 0.713E-03
   0.101E+03 -.103E+03 -.702E+03   -.126E+03 0.119E+03 0.736E+03   0.245E+02 -.164E+02 -.333E+02   -.553E-03 0.388E-03 0.608E-03
   -.121E+02 -.496E+02 0.133E+03   0.142E+02 0.565E+02 -.133E+03   -.212E+01 -.686E+01 -.533E+00   0.966E-06 -.506E-04 -.273E-04
   -.436E+02 -.177E+02 0.210E+03   0.475E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.708E+01   -.195E-04 -.470E-04 -.328E-04
   -.196E+02 -.466E+02 0.140E+03   0.227E+02 0.532E+02 -.140E+03   -.307E+01 -.656E+01 0.130E+00   0.807E-05 -.145E-04 -.530E-05
   -.430E+02 -.137E+02 0.210E+03   0.467E+02 0.156E+02 -.217E+03   -.373E+01 -.196E+01 0.721E+01   -.111E-04 0.327E-04 -.881E-04
   -.145E+02 -.493E+02 0.135E+03   0.168E+02 0.561E+02 -.134E+03   -.229E+01 -.675E+01 -.475E+00   -.111E-04 -.487E-04 -.532E-05
   -.410E+02 -.153E+02 0.212E+03   0.443E+02 0.174E+02 -.219E+03   -.327E+01 -.211E+01 0.739E+01   -.858E-05 -.557E-04 0.105E-04
   -.170E+02 -.484E+02 0.136E+03   0.196E+02 0.551E+02 -.135E+03   -.259E+01 -.670E+01 -.325E+00   -.298E-04 -.229E-04 0.228E-04
   -.419E+02 -.147E+02 0.211E+03   0.453E+02 0.167E+02 -.219E+03   -.338E+01 -.199E+01 0.737E+01   -.134E-04 0.412E-04 -.313E-04
   -.337E+02 0.384E+02 -.273E+02   0.395E+02 -.414E+02 0.229E+02   -.575E+01 0.297E+01 0.439E+01   -.114E-04 -.341E-04 0.378E-04
   0.459E+02 0.543E+02 -.962E+02   -.518E+02 -.590E+02 0.928E+02   0.582E+01 0.463E+01 0.337E+01   0.172E-04 -.434E-04 0.854E-04
   0.478E+02 -.757E+02 -.145E+03   -.528E+02 0.824E+02 0.145E+03   0.501E+01 -.662E+01 0.539E+00   0.461E-05 -.804E-04 0.116E-03
   -.257E+02 0.751E+02 -.163E+03   0.282E+02 -.828E+02 0.163E+03   -.252E+01 0.774E+01 -.510E+00   0.272E-04 -.218E-04 0.190E-03
   0.302E+02 -.328E+01 -.202E+03   -.341E+02 0.747E+00 0.209E+03   0.398E+01 0.252E+01 -.683E+01   -.513E-05 0.353E-04 0.253E-03
   -.883E+02 -.110E+01 -.161E+03   0.955E+02 0.133E+01 0.163E+03   -.778E+01 -.157E+00 -.202E+01   -.157E-04 0.514E-04 0.681E-04
   -.530E+02 0.245E+02 -.131E+03   0.593E+02 -.281E+02 0.132E+03   -.675E+01 0.389E+01 -.145E+01   -.110E-03 0.575E-04 0.638E-04
   0.375E+02 -.310E+02 -.592E+02   -.392E+02 0.315E+02 0.511E+02   0.219E+01 -.813E+00 0.804E+01   -.464E-04 0.516E-04 0.183E-03
 -----------------------------------------------------------------------------------------------
   -.133E+03 -.335E+02 0.959E+02   0.100E-11 0.462E-13 0.540E-12   0.133E+03 0.336E+02 -.959E+02   -.903E-03 0.307E-03 0.215E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.24931      1.24609      9.03854         0.008331      0.071343      0.078302
      3.64319      1.18663      7.19093        -0.077606     -0.051583     -0.070259
      2.94947      0.85714     14.26141        -0.042764     -0.065134     -0.091832
      0.98016      3.85214      3.50165        -0.003515     -0.025437     -0.022390
      0.91191      3.70066     10.83196        -0.109758      0.518147     -0.610718
      3.42637      3.59238      5.35134        -0.006102      0.013416     -0.076144
      3.36237      3.36383     12.55967         0.046151      0.084864      0.186510
      1.25716      6.12920      8.94385        -0.109951     -0.237464      0.237822
      3.70061      6.06168      7.17946        -0.038819     -0.000713      0.047122
      3.21329      5.74897     14.47799         0.255506     -0.096337      0.172671
      1.10768      8.70983      3.42919        -0.003491     -0.005676     -0.033247
      0.86185      8.51466     10.85531         0.300997     -0.155125     -0.065061
      3.50580      8.47334      5.34819        -0.024788     -0.026799     -0.079703
      3.37058      8.17508     12.62931         0.066365     -0.159020      0.108196
      6.08976      1.66641      9.05526         0.029816     -0.050351     -0.218944
      8.47391      0.94253      7.21552         0.076314     -0.034360     -0.103279
      7.93592      1.18044     14.44897         0.028536     -0.023605     -0.046076
      5.81565      3.57445      3.47499         0.049701     -0.009003     -0.007193
      5.84833      4.11701     10.79491        -0.279812      0.859105     -0.198415
      8.25403      3.36542      5.37144         0.011506      0.060709     -0.082468
      8.17295      3.43480     12.55353         0.030666     -0.001480     -0.019007
      6.16166      6.59339      9.01815        -0.055927     -0.082286      0.113402
      8.53625      5.87040      7.14229         0.060892      0.022186      0.027691
      7.96797      6.38745     15.23719        -0.083784     -0.014548     -0.133812
      5.88685      8.45173      3.45303         0.040960      0.002685      0.005125
      5.75108      8.99104     10.84739         0.359107     -0.644768      0.557412
      8.35242      8.26439      5.29994         0.008950      0.011862     -0.104991
      8.20152      8.33268     12.75658         0.024702      0.060604     -0.053242
      9.40213      3.76185     15.25362         0.121224     -0.053018     -0.014372
      5.29611      2.10131     15.19272        -0.096981      0.081686     -0.031115
      5.53772      4.99389     16.31568         0.066399      0.129951     -0.423581
      0.69799      0.14651      2.41642        -0.012973     -0.015909      0.018071
      0.79461      0.27824     10.26788        -0.112876      0.006263     -0.065477
      2.93808      2.34424      6.28344         0.005992      0.009136      0.031852
      2.91466      1.81374     12.93219        -0.007047     -0.011443     -0.031298
      1.50512      2.61629      2.51596         0.002851      0.037356      0.008646
      1.52236      2.69321      9.71735        -0.022805     -0.166495     -0.072170
      4.07524      4.76882      6.27120         0.020405     -0.071633     -0.011008
      3.49771      4.25339     13.93425         0.029920     -0.223140     -0.125114
      4.53334      3.00847      4.30796         0.034324     -0.020976      0.007252
      4.37021      3.65170     11.25589        -0.512878     -0.683180      1.180981
      2.17067      4.24195      4.54961        -0.040634      0.020774      0.015493
      1.93707      3.96718     12.02414         0.009393     -0.004211     -0.018058
      2.60550      0.68284      8.34240         0.028313     -0.005188     -0.019001
      1.48144      0.67209     14.94136        -0.039126      0.010190      0.007943
      0.13701      1.40821      7.86991        -0.038665      0.026907     -0.029605
      8.74350      2.23344     15.42706        -0.018998      0.028752      0.022146
      0.49536      5.06854      2.56549        -0.006437     -0.016154      0.020611
      0.69133      5.13438     10.09884        -0.287178      0.179050     -0.490326
      3.00486      7.23003      6.27931        -0.013815      0.051665     -0.010729
      3.69228      6.69832     13.22663         0.104101      0.173625      0.111317
      1.61609      7.42942      2.49391         0.004866      0.002984      0.019831
      1.40408      7.58213      9.65039        -0.027716      0.134923      0.047454
      4.11017      9.66701      6.28089         0.019731     -0.026709      0.020798
      3.67426      9.20628     13.85048        -0.000896      0.004663     -0.016280
      4.64460      7.88531      4.34328         0.014454      0.003563      0.029138
      4.28641      8.47814     11.32577         0.143665     -0.015799     -0.066016
      2.27596      9.10900      4.49739        -0.015420      0.024452      0.030812
      1.82225      8.40867     12.17068         0.029032     -0.028319     -0.003166
      2.70045      5.62431      8.39224         0.067090      0.020885     -0.072824
      0.28041      6.25708      7.65577        -0.014646      0.065024     -0.082435
      8.95848      5.21529     15.92121        -0.029840      0.053424      0.077476
      5.43753      9.62382      2.44379         0.010213     -0.011345      0.010982
      5.60880      0.78033     10.33861         0.066724     -0.050388      0.244327
      7.96584      1.89758      6.00423        -0.027032      0.026071      0.036489
      7.65154      1.95343     13.02867         0.019758      0.006663      0.003190
      6.33914      2.30596      2.53196        -0.011584      0.023802      0.004923
      6.42018      3.16217      9.60558         0.083245     -0.054546      0.195627
      8.56655      4.33340      6.63840        -0.012080     -0.089286     -0.035823
      9.00504      4.16159     13.72281         0.028119      0.018516      0.018119
      9.50238      3.20729      4.35038         0.052251     -0.031832     -0.001079
      9.22310      3.17975     11.40751         1.059518     -0.331444     -1.722661
      6.98005      3.94776      4.55312        -0.045327      0.012566      0.010649
      6.88028      4.24002     12.05072         0.027661      0.000068     -0.011470
      7.39455      0.94838      8.42524        -0.092425      0.025019      0.079706
      6.50913      0.95840     15.24175        -0.046806     -0.021411     -0.001326
      4.95317      1.81032      7.91203         0.075262      0.016438      0.088198
      3.83032      1.47571     15.50354         0.109403      0.004260      0.024732
      5.40081      4.76328      2.47208        -0.007971     -0.001363     -0.011233
      5.72889      5.64051     10.25825        -0.190867      0.058220     -0.335969
      8.05086      6.77733      5.88571        -0.033935      0.042048      0.002867
      8.18263      6.99274     13.70428         0.110766     -0.052338      0.090136
      6.37924      7.16884      2.51406         0.011151      0.016489      0.011851
      6.31915      8.09314      9.62248        -0.014697      0.122414     -0.052588
      8.66875      9.20291      6.59193         0.010555     -0.025350      0.017228
      8.64200      9.52696     13.90777         0.016774      0.030341      0.001317
      9.59971      8.13111      4.27945         0.063753     -0.027390      0.016702
      9.12757      8.07245     11.38136        -0.734879      0.415184      1.664030
      7.08244      8.86113      4.48485        -0.054057      0.037866     -0.003140
      6.75543      8.82605     12.16066         0.038682     -0.004568      0.004479
      7.56425      6.05952      8.42406        -0.020914     -0.007374     -0.006292
      6.51646      5.65315     15.17969        -0.001403     -0.056329     -0.040044
      5.06937      6.63853      7.82524         0.008114      0.020521     -0.048044
      4.08822      5.74347     15.91261         0.431476     -0.337917      0.294758
      5.54544      3.35479     16.18294        -0.094324      0.026328     -0.184028
      5.26015      2.57391     13.60737         0.001055     -0.080010     -0.004584
      8.06606      7.57516     16.36009         0.033616     -0.060698     -0.004311
      1.18017      3.57500     15.79172        -0.044833     -0.021995     -0.026910
      1.67984      6.26089     14.74354         0.351630      0.004446      0.231352
      6.15201      5.17961     17.84010        -0.568420      0.499245     -0.023819
      3.66566      6.66282     18.60646        -0.054115      0.118332      0.964208
      1.00570      1.09031      2.51267         0.002903     -0.016766     -0.012896
      1.94674      2.90037      1.69924         0.007272     -0.015797     -0.003970
      0.93543      5.96285      2.56643         0.009835      0.010859     -0.010874
      2.04724      7.67811      1.65985        -0.000074     -0.016099      0.003579
      5.77267      0.81621      2.53088         0.002673     -0.015701     -0.027385
      6.71537      2.57148      1.67677         0.000084     -0.012490      0.003928
      5.77530      5.68547      2.53725         0.013127      0.018017     -0.010315
      6.76885      7.42156      1.66092         0.003850     -0.019140      0.005679
      5.99401      2.19014     13.07737         0.012482     -0.005646     -0.051196
      0.79909      0.11903     14.51443        -0.037332     -0.017993     -0.010144
      7.47095      8.33699     16.26672        -0.006092      0.027652      0.007794
      1.46129      2.63813     15.83867         0.009650      0.009232      0.002357
      1.23384      5.94992     15.55090         0.003155     -0.016534      0.101837
      7.10894      5.19613     18.05403        -0.556882      0.075796     -0.415289
      4.50992      6.17176     18.74050        -0.490339      0.321738     -0.609127
      3.44451      6.73848     17.66426         0.506622     -0.330713     -0.061244
 -----------------------------------------------------------------------------------
    total drift:                                0.103554      0.088747      0.035930


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -846.8266604734 eV

  energy  without entropy=     -846.8382563245  energy(sigma->0) =     -846.83052576
 


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




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



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   0.503   2.120
    4        0.627   0.982   0.503   2.113
    5        0.624   0.998   0.531   2.152
    6        0.619   0.975   0.509   2.103
    7        0.604   0.923   0.470   1.997
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.621   0.956   0.480   2.056
   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        0.622   0.983   0.513   2.119
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.620   0.953   0.477   2.050
   18        0.629   0.982   0.501   2.112
   19        0.622   0.987   0.519   2.128
   20        0.617   0.981   0.519   2.118
   21        0.636   1.032   0.557   2.225
   22        0.619   0.988   0.526   2.134
   23        0.621   0.989   0.524   2.133
   24        0.619   0.943   0.468   2.030
   25        0.629   0.982   0.500   2.112
   26        0.616   0.966   0.502   2.085
   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   2.058
   30        0.628   0.975   0.492   2.095
   31        0.613   0.933   0.462   2.008
   32        1.239   2.973   0.009   4.220
   33        1.232   2.999   0.005   4.236
   34        1.235   2.987   0.006   4.228
   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   4.234
   39        1.236   3.001   0.006   4.243
   40        1.235   2.990   0.006   4.230
   41        1.234   2.978   0.005   4.217
   42        1.234   2.991   0.005   4.230
   43        1.238   3.007   0.006   4.251
   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   2.985   0.006   4.226
   52        1.238   2.972   0.010   4.219
   53        1.233   3.003   0.005   4.241
   54        1.233   2.993   0.005   4.231
   55        1.241   2.987   0.007   4.234
   56        1.235   2.991   0.006   4.231
   57        1.232   3.000   0.005   4.237
   58        1.234   2.992   0.005   4.231
   59        1.233   2.993   0.005   4.232
   60        1.236   2.989   0.006   4.231
   61        1.233   3.001   0.005   4.239
   62        1.240   2.952   0.006   4.199
   63        1.240   2.971   0.009   4.219
   64        1.235   2.992   0.006   4.233
   65        1.234   2.997   0.006   4.236
   66        1.242   2.992   0.007   4.241
   67        1.238   2.973   0.010   4.221
   68        1.236   2.988   0.006   4.230
   69        1.233   3.002   0.005   4.240
   70        1.241   2.997   0.007   4.245
   71        1.230   3.006   0.005   4.240
   72        1.233   3.021   0.006   4.260
   73        1.232   2.996   0.005   4.233
   74        1.238   2.997   0.006   4.241
   75        1.232   3.005   0.005   4.242
   76        1.241   2.955   0.007   4.202
   77        1.231   3.005   0.005   4.241
   78        1.244   2.970   0.008   4.222
   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        1.229   2.973   0.005   4.207
   83        1.238   2.973   0.010   4.220
   84        1.234   2.998   0.006   4.237
   85        1.232   2.999   0.005   4.236
   86        1.233   2.950   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        1.240   2.984   0.006   4.231
   93        1.231   3.007   0.005   4.242
   94        1.235   2.948   0.005   4.189
   95        1.233   2.989   0.005   4.227
   96        1.245   2.984   0.010   4.239
   97        1.244   2.955   0.011   4.209
   98        1.245   2.957   0.011   4.213
   99        1.245   2.956   0.011   4.211
  100        1.232   2.965   0.009   4.205
  101        1.243   2.943   0.014   4.200
  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   0.154
  114        0.151   0.006   0.000   0.157
  115        0.147   0.005   0.000   0.152
  116        0.151   0.005   0.000   0.156
  117        0.155   0.006   0.000   0.162
--------------------------------------------------
tot         108.10  239.26   16.08  363.44
 

 total amount of memory used by VASP MPI-rank0   426139. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12073. 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):     1074.741
                            User time (sec):      883.679
                          System time (sec):      191.061
                         Elapsed time (sec):     1075.142
  
                   Maximum memory used (kb):      942816.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       306239
                          Major page faults:            0
                 Voluntary context switches:        23414