iterations/neb0_image02_iter35_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)

Status: running
 vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex                        
  
 MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
 com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
 6685
 
 This VASP executable licensed from Materials Design, Inc.
 
 executed on                        Lin64 date 2025.07.01  07:14:07
 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  0.302  0.087  0.608-  55 1.62  45 1.63  35 1.64  78 1.65
   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 1.60  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  0.335  0.589  0.620-  39 1.62  99 1.63  51 1.65  94 1.66
  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 1.64
  13  0.360  0.870  0.228-  58 1.62  56 1.63  54 1.63  50 1.63
  14  0.347  0.837  0.539-  51 1.62  55 1.63  57 1.63  59 1.64
  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  0.353  0.536-  72 1.57  74 1.60  70 1.61  66 1.64
  22  0.632  0.677  0.385-  91 1.61  93 1.62  80 1.62  84 1.62
  23  0.876  0.602  0.305-  69 1.62  91 1.62  61 1.62  81 1.62
  24  0.819  0.656  0.650-  92 1.63  97 1.63  82 1.65  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  0.856  0.544-  90 1.64  82 1.64  88 1.67  86 1.72
  29  0.965  0.386  0.651-  98 1.62  70 1.63  62 1.66  47 1.67
  30  0.543  0.215  0.648-  95 1.61  78 1.62  96 1.65  76 1.67
  31  0.572  0.510  0.695-  92 1.63  95 1.63 100 1.63  94 1.67
  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  0.360  0.435  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 1.60   7 1.64
  44  0.267  0.070  0.356-   1 1.63   2 1.63
  45  0.151  0.070  0.637- 111 0.98   3 1.63
  46  0.014  0.145  0.336-  16 1.62   1 1.62
  47  0.896  0.230  0.659-  17 1.65  29 1.67
  48  0.051  0.520  0.110- 104 1.00   4 1.61
  49  0.071  0.527  0.431-   5 1.63   8 1.63
  50  0.308  0.742  0.268-   9 1.63  13 1.63
  51  0.383  0.688  0.567-  14 1.62  10 1.65
  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 1.62  14 1.63
  56  0.477  0.809  0.185-  13 1.63  25 1.63
  57  0.440  0.870  0.483-  26 1.62  14 1.63
  58  0.234  0.935  0.192-  13 1.62  11 1.63
  59  0.188  0.862  0.519-  12 1.64  14 1.64
  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  0.920  0.536  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  0.786  0.201  0.556-  17 1.64  21 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  0.428  0.586-  21 1.61  29 1.63
  71  0.975  0.329  0.186-  20 1.62   4 1.62
  72  0.947  0.326  0.487-  21 1.57   5 1.63
  73  0.716  0.405  0.194-  20 1.62  18 1.63
  74  0.706  0.435  0.514-  21 1.60  19 1.63
  75  0.759  0.097  0.360-  15 1.62  16 1.62
  76  0.668  0.098  0.650-  17 1.65  30 1.67
  77  0.508  0.186  0.338-  15 1.62   2 1.62
  78  0.393  0.150  0.662-  30 1.62   3 1.65
  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  0.842  0.718  0.585-  28 1.64  24 1.65
  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 1.67
  89  0.727  0.909  0.191-  27 1.62  25 1.63
  90  0.694  0.906  0.519-  28 1.64  26 1.66
  91  0.776  0.622  0.360-  22 1.61  23 1.62
  92  0.671  0.578  0.647-  31 1.63  24 1.63
  93  0.520  0.681  0.334-  22 1.62   9 1.62
  94  0.423  0.586  0.680-  10 1.66  31 1.67
  95  0.568  0.343  0.690-  30 1.61  31 1.63
  96  0.540  0.263  0.581- 110 0.98  30 1.65
  97  0.828  0.777  0.698- 112 0.97  24 1.63
  98  0.122  0.366  0.674- 113 0.98  29 1.62
  99  0.180  0.644  0.632- 114 0.97  10 1.63
 100  0.625  0.538  0.760- 115 0.97  31 1.63
 101  0.380  0.682  0.795- 117 0.98 116 1.00
 102  0.103  0.112  0.107-  32 1.00
 103  0.200  0.298  0.073-  36 0.97
 104  0.096  0.612  0.110-  48 1.00
 105  0.210  0.788  0.071-  52 0.97
 106  0.592  0.084  0.108-  63 1.00
 107  0.689  0.264  0.072-  67 0.97
 108  0.593  0.583  0.108-  79 1.00
 109  0.695  0.762  0.071-  83 0.97
 110  0.616  0.225  0.558-  96 0.98
 111  0.081  0.012  0.619-  45 0.98
 112  0.768  0.856  0.695-  97 0.97
 113  0.150  0.270  0.676-  98 0.98
 114  0.127  0.611  0.664-  99 0.97
 115  0.724  0.534  0.767- 100 0.97
 116  0.468  0.631  0.799- 101 1.00
 117  0.365  0.684  0.754- 101 0.98
 
  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
     0.302090390  0.087482330  0.608484280
     0.100588280  0.395321690  0.149466450
     0.093584120  0.379775790  0.462357350
     0.351627540  0.368663690  0.228419640
     0.345385660  0.345215570  0.536250400
     0.129014380  0.629002680  0.381764090
     0.379771060  0.622072670  0.306452210
     0.334984920  0.588519560  0.619578150
     0.113674940  0.893836370  0.146373460
     0.088446230  0.873807900  0.463354090
     0.359778970  0.869567420  0.228284980
     0.346818150  0.837327440  0.539473350
     0.624954360  0.171013630  0.386519890
     0.869625200  0.096726550  0.307991330
     0.814137580  0.121384310  0.616725220
     0.596824860  0.366824000  0.148328510
     0.600177920  0.422503420  0.460775710
     0.847060570  0.345371980  0.229277340
     0.839000150  0.352806060  0.535889720
     0.632333060  0.676639460  0.384935890
     0.876022650  0.602443330  0.304865390
     0.819201360  0.655869230  0.649891430
     0.604131450  0.867349610  0.147390900
     0.590198110  0.922695630  0.463016180
     0.857158160  0.848123600  0.226225730
     0.842176720  0.855764120  0.544428840
     0.965444350  0.386341840  0.651092910
     0.542799040  0.214630390  0.648067710
     0.572216490  0.510222060  0.695072860
     0.071630900  0.015035030  0.103143590
     0.081545470  0.028553750  0.438279890
     0.301517090  0.240574990  0.268205930
     0.299429190  0.185900390  0.551860010
     0.154460790  0.268494270  0.107392780
     0.156230530  0.276387880  0.414780930
     0.418217110  0.489394400  0.267683350
     0.360273530  0.435013570  0.595153360
     0.465228860  0.308741110  0.183883260
     0.448488080  0.374751720  0.480452550
     0.222762120  0.435325040  0.194198260
     0.198985350  0.406976860  0.513292950
     0.267386660  0.070075480  0.356091680
     0.151172360  0.069608570  0.637424820
     0.014060210  0.144516440  0.335923740
     0.896425290  0.230010180  0.658545700
     0.050835280  0.520153610  0.109506800
     0.070946690  0.526909560  0.431064390
     0.308369970  0.741974180  0.268029470
     0.383164920  0.688212480  0.566519880
     0.165848960  0.762435580  0.106451320
     0.144091950  0.778107870  0.411922460
     0.421801500  0.992065710  0.268097030
     0.376805130  0.944744470  0.591157530
     0.476646580  0.809220990  0.185390860
     0.439887790  0.870059420  0.483435260
     0.233567780  0.934800750  0.191968920
     0.187721370  0.861672860  0.519429150
     0.277130490  0.577188220  0.358219160
     0.028776840  0.642126010  0.326783080
     0.920131100  0.535691870  0.679670860
     0.558020050  0.987633710  0.104312280
     0.575597370  0.080080930  0.441298820
     0.817485420  0.194736880  0.256287820
     0.785567720  0.200700150  0.556111400
     0.650547020  0.236646640  0.108075400
     0.658864220  0.324513710  0.410010080
     0.879132240  0.444710860  0.283357100
     0.924179400  0.427847630  0.585818900
     0.975171350  0.329144490  0.185693880
     0.946510770  0.326317920  0.486924250
     0.716320310  0.405134160  0.194347980
     0.706402760  0.435324340  0.514315180
     0.758857240  0.097326340  0.359627710
     0.667567230  0.098008610  0.650394000
     0.508313220  0.185781620  0.337721450
     0.393176580  0.150003070  0.661596140
     0.554252460  0.488826760  0.105519570
     0.587921280  0.578851370  0.437868720
     0.826210130  0.695515520  0.251228870
     0.842001360  0.718292190  0.584881020
     0.654662910  0.735694320  0.107311550
     0.648495940  0.830549300  0.410731260
     0.889620620  0.944438600  0.281373530
     0.887338340  0.978365460  0.593566300
     0.985159100  0.834446620  0.182666500
     0.936706760  0.828426050  0.485808030
     0.726827210  0.909363450  0.191433660
     0.693620250  0.905887990  0.519087230
     0.776272950  0.621851440  0.359577360
     0.671393020  0.578265440  0.646906870
     0.520238550  0.681272050  0.334016810
     0.422574310  0.586067860  0.680364470
     0.568396590  0.343427280  0.689840810
     0.539953860  0.263363320  0.580585930
     0.827566100  0.776686900  0.698152250
     0.121644970  0.366358040  0.673722130
     0.180113150  0.643638770  0.631990920
     0.625253340  0.538090010  0.760154410
     0.379556410  0.681871400  0.794980230
     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
     0.615648500  0.224940580  0.557938740
     0.081075020  0.012469940  0.619440340
     0.767592380  0.855803190  0.694602620
     0.150144620  0.270037040  0.675840940
     0.126832930  0.610630720  0.664195590
     0.723746270  0.533875780  0.766551870
     0.468056380  0.630677790  0.798613140
     0.365116430  0.684455650  0.753643100

  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
   0.30209039  0.08748233  0.60848428
   0.10058828  0.39532169  0.14946645
   0.09358412  0.37977579  0.46235735
   0.35162754  0.36866369  0.22841964
   0.34538566  0.34521557  0.53625040
   0.12901438  0.62900268  0.38176409
   0.37977106  0.62207267  0.30645221
   0.33498492  0.58851956  0.61957815
   0.11367494  0.89383637  0.14637346
   0.08844623  0.87380790  0.46335409
   0.35977897  0.86956742  0.22828498
   0.34681815  0.83732744  0.53947335
   0.62495436  0.17101363  0.38651989
   0.86962520  0.09672655  0.30799133
   0.81413758  0.12138431  0.61672522
   0.59682486  0.36682400  0.14832851
   0.60017792  0.42250342  0.46077571
   0.84706057  0.34537198  0.22927734
   0.83900015  0.35280606  0.53588972
   0.63233306  0.67663946  0.38493589
   0.87602265  0.60244333  0.30486539
   0.81920136  0.65586923  0.64989143
   0.60413145  0.86734961  0.14739090
   0.59019811  0.92269563  0.46301618
   0.85715816  0.84812360  0.22622573
   0.84217672  0.85576412  0.54442884
   0.96544435  0.38634184  0.65109291
   0.54279904  0.21463039  0.64806771
   0.57221649  0.51022206  0.69507286
   0.07163090  0.01503503  0.10314359
   0.08154547  0.02855375  0.43827989
   0.30151709  0.24057499  0.26820593
   0.29942919  0.18590039  0.55186001
   0.15446079  0.26849427  0.10739278
   0.15623053  0.27638788  0.41478093
   0.41821711  0.48939440  0.26768335
   0.36027353  0.43501357  0.59515336
   0.46522886  0.30874111  0.18388326
   0.44848808  0.37475172  0.48045255
   0.22276212  0.43532504  0.19419826
   0.19898535  0.40697686  0.51329295
   0.26738666  0.07007548  0.35609168
   0.15117236  0.06960857  0.63742482
   0.01406021  0.14451644  0.33592374
   0.89642529  0.23001018  0.65854570
   0.05083528  0.52015361  0.10950680
   0.07094669  0.52690956  0.43106439
   0.30836997  0.74197418  0.26802947
   0.38316492  0.68821248  0.56651988
   0.16584896  0.76243558  0.10645132
   0.14409195  0.77810787  0.41192246
   0.42180150  0.99206571  0.26809703
   0.37680513  0.94474447  0.59115753
   0.47664658  0.80922099  0.18539086
   0.43988779  0.87005942  0.48343526
   0.23356778  0.93480075  0.19196892
   0.18772137  0.86167286  0.51942915
   0.27713049  0.57718822  0.35821916
   0.02877684  0.64212601  0.32678308
   0.92013110  0.53569187  0.67967086
   0.55802005  0.98763371  0.10431228
   0.57559737  0.08008093  0.44129882
   0.81748542  0.19473688  0.25628782
   0.78556772  0.20070015  0.55611140
   0.65054702  0.23664664  0.10807540
   0.65886422  0.32451371  0.41001008
   0.87913224  0.44471086  0.28335710
   0.92417940  0.42784763  0.58581890
   0.97517135  0.32914449  0.18569388
   0.94651077  0.32631792  0.48692425
   0.71632031  0.40513416  0.19434798
   0.70640276  0.43532434  0.51431518
   0.75885724  0.09732634  0.35962771
   0.66756723  0.09800861  0.65039400
   0.50831322  0.18578162  0.33772145
   0.39317658  0.15000307  0.66159614
   0.55425246  0.48882676  0.10551957
   0.58792128  0.57885137  0.43786872
   0.82621013  0.69551552  0.25122887
   0.84200136  0.71829219  0.58488102
   0.65466291  0.73569432  0.10731155
   0.64849594  0.83054930  0.41073126
   0.88962062  0.94443860  0.28137353
   0.88733834  0.97836546  0.59356630
   0.98515910  0.83444662  0.18266650
   0.93670676  0.82842605  0.48580803
   0.72682721  0.90936345  0.19143366
   0.69362025  0.90588799  0.51908723
   0.77627295  0.62185144  0.35957736
   0.67139302  0.57826544  0.64690687
   0.52023855  0.68127205  0.33401681
   0.42257431  0.58606786  0.68036447
   0.56839659  0.34342728  0.68984081
   0.53995386  0.26336332  0.58058593
   0.82756610  0.77668690  0.69815225
   0.12164497  0.36635804  0.67372213
   0.18011315  0.64363877  0.63199092
   0.62525334  0.53809001  0.76015441
   0.37955641  0.68187140  0.79498023
   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
   0.61564850  0.22494058  0.55793874
   0.08107502  0.01246994  0.61944034
   0.76759238  0.85580319  0.69460262
   0.15014462  0.27003704  0.67584094
   0.12683293  0.61063072  0.66419559
   0.72374627  0.53387578  0.76655187
   0.46805638  0.63067779  0.79861314
   0.36511643  0.68445565  0.75364310
 
 position of ions in cartesian coordinates  (Angst):
   1.24931020  1.24608630  9.03853857
   3.64318902  1.18663182  7.19093193
   2.94366543  0.85245582 14.25537500
   0.98016439  3.85214105  3.50165216
   0.91191361  3.70065683 10.83196004
   3.42637127  3.59237697  5.35134223
   3.36554839  3.36389098 12.56310277
   1.25715740  6.12920339  8.94384694
   3.70061074  6.06167516  7.17946431
   3.26420026  5.73472292 14.51527863
   1.10768499  8.70982762  3.42919058
   0.86184837  8.51466380 10.85531135
   3.50580141  8.47334320  5.34818746
   3.37950704  8.15918652 12.63860901
   6.08975527  1.66641154  9.05526430
   8.47390623  0.94253446  7.21552232
   7.93321710  1.18280756 14.44844110
   5.81565242  3.57445044  3.47499287
   5.84832571  4.11700853 10.79490589
   8.25402925  3.36541509  5.37143615
   8.17548594  3.43785515 12.55465288
   6.16165568  6.59339142  9.01815485
   8.53624503  5.87040059  7.14228880
   7.98256020  6.39099966 15.22544846
   5.88685017  8.45173215  3.45302684
   5.75107925  8.99104148 10.84739490
   8.35242340  8.26438776  5.29994401
   8.20643946  8.33883943 12.75470465
   9.40759869  3.76463852 15.25359635
   5.28920754  2.09142720 15.18272293
   5.57586059  4.97176702 16.28394454
   0.69799441  0.14650614  2.41641502
   0.79460515  0.27823688 10.26788101
   2.93807901  2.34423969  6.28344270
   2.91773384  1.81147289 12.92879972
   1.50511537  2.61629409  2.51596368
   1.52236028  2.69321195  9.71735490
   4.07524135  4.76881564  6.27119987
   3.51062056  4.23891143 13.94306247
   4.53333889  3.00847217  4.30795817
   4.37021137  3.65170068 11.25588860
   2.17066538  4.24194649  4.54961469
   1.93897693  3.96571276 12.02526298
   2.60550118  0.68283790  8.34240193
   1.47307185  0.67828818 14.93338471
   0.13700719  1.40821444  7.86991389
   8.73505488  2.24129280 15.42819792
   0.49535524  5.06854322  2.56549027
   0.69132725  5.13437536 10.09883859
   3.00485567  7.23003384  6.27930865
   3.73368159  6.70616263 13.27224646
   1.61608534  7.42941627  2.49390746
   1.40407807  7.58213208  9.65038758
   4.11016879  9.66700574  6.28089143
   3.67170976  9.20589243 13.84944944
   4.64459680  7.88530828  4.34327774
   4.28640739  8.47813741 11.32576657
   2.27595919  9.10899764  4.49738643
   1.82921710  8.39641608 12.16901991
   2.70044818  5.62430672  8.39224385
   0.28041074  6.25708132  7.65576943
   8.96605188  5.21995300 15.92311141
   5.43752593  9.62381891  2.44379472
   5.60880496  0.78033421 10.33860754
   7.96583953  1.89757847  6.00422903
   7.65482325  1.95568649 13.02839992
   6.33913834  2.30596059  2.53195589
   6.42018380  3.16216543  9.60558495
   8.56654587  4.33340493  6.63839946
   9.00549981  4.16908422 13.72437773
   9.50238169  3.20728924  4.35037680
   9.22310383  3.17974623 11.40750551
   6.98005432  3.94775690  4.55312228
   6.88341454  4.24193967 12.04921146
   7.39454778  0.94837900  8.42524291
   6.50498871  0.95502726 15.23722251
   4.95316668  1.81031556  7.91203006
   3.83123841  1.46167792 15.49966266
   5.40081333  4.76328437  2.47207872
   5.72889309  5.64051298 10.25824825
   8.05085589  6.77732579  5.88570957
   8.20473069  6.99926895 13.70240537
   6.37924489  7.16884088  2.51406065
   6.31915196  8.09313815  9.62248053
   8.66874800  9.20291194  6.59192902
   8.64650873  9.53350612 13.90588134
   9.59970552  8.13111489  4.27945231
   9.12757042  8.07244853 11.38135507
   7.08243692  8.86112845  4.48484653
   6.75885767  8.82726246 12.16100952
   7.56425203  6.05951942  8.42406333
   6.54226843  5.63480349 15.15552714
   5.06937091  6.63853286  7.82523894
   4.11769930  5.71083277 15.93936109
   5.53863826  3.34646531 16.16136975
   5.26148320  2.56629647 13.60178138
   8.06406890  7.56828569 16.35608750
   1.18534751  3.56990998 15.78374647
   1.75508017  6.27182214 14.80608104
   6.09266863  5.24332125 17.80865427
   3.69851912  6.64437312 18.62454243
   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
   5.99907599  2.19189299 13.07121026
   0.79002094  0.12151109 14.51205006
   7.47966578  8.33922014 16.27292791
   1.46305722  2.63132733 15.83338527
   1.23590066  5.95018114 15.56056174
   7.05241525  5.20225644 17.95853191
   4.56089114  6.14552620 18.70965309
   3.55781133  6.66955488 17.65610938
 


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


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

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

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

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

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


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

   base      :      30000. kBytes
   nonlr-proj:      12074. kBytes
   fftplans  :      26030. kBytes
   grid      :      58576. kBytes
   one-center:        359. kBytes
   wavefun   :     299101. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 31   NGY = 31   NGZ = 77
  (NGX  = 96   NGY  = 96   NGZ  =240)
  gives a total of  73997 points

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


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


 Maximum index for non-local projection operator         1346
 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) : 0.4232668E+04  (-0.2386460E+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  =     45896.95586535
  -Hartree energ DENC   =    -76002.37938807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.89368808
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =        -0.00066365
  eigenvalues    EBANDS =     -1934.86172078
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4232.66769734 eV

  energy without entropy =     4232.66836099  energy(sigma->0) =     4232.66791855


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




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



 eigenvalue-minimisations  :  3366
 total energy-change (2. order) :-0.4663140E+04  (-0.4562170E+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  =     45896.95586535
  -Hartree energ DENC   =    -76002.37938807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.89368808
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01800469
  eigenvalues    EBANDS =     -6598.02035189
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -430.47226544 eV

  energy without entropy =     -430.49027013  energy(sigma->0) =     -430.47826700


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5128350E+03  (-0.5106346E+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  =     45896.95586535
  -Hartree energ DENC   =    -76002.37938807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.89368808
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01163963
  eigenvalues    EBANDS =     -7110.84898807
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -943.30726668 eV

  energy without entropy =     -943.31890630  energy(sigma->0) =     -943.31114655


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.1220606E+02  (-0.1216070E+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  =     45896.95586535
  -Hartree energ DENC   =    -76002.37938807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.89368808
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01162609
  eigenvalues    EBANDS =     -7123.05503550
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.51332764 eV

  energy without entropy =     -955.52495373  energy(sigma->0) =     -955.51720300


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




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



 eigenvalue-minimisations  :  3201
 total energy-change (2. order) :-0.4013200E+00  (-0.4007850E+00)
 number of electron     559.9999591 magnetization 
 augmentation part       51.8881466 magnetization 

 Broyden mixing:
  rms(total) = 0.81259E+01    rms(broyden)= 0.81203E+01
  rms(prec ) = 0.84375E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45896.95586535
  -Hartree energ DENC   =    -76002.37938807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.89368808
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01162468
  eigenvalues    EBANDS =     -7123.45635410
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.91464765 eV

  energy without entropy =     -955.92627233  energy(sigma->0) =     -955.91852255


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) : 0.1080704E+03  (-0.4709045E+02)
 number of electron     559.9999659 magnetization 
 augmentation part       42.2464301 magnetization 

 Broyden mixing:
  rms(total) = 0.37639E+01    rms(broyden)= 0.37616E+01
  rms(prec ) = 0.37966E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1348
  1.1348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45896.95586535
  -Hartree energ DENC   =    -77306.65108459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.85187396
  PAW double counting   =     45920.02123049   -45523.39314835
  entropy T*S    EENTRO =         0.01159582
  eigenvalues    EBANDS =     -5771.35778536
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.84428169 eV

  energy without entropy =     -847.85587751  energy(sigma->0) =     -847.84814697


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




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



 eigenvalue-minimisations  :  3543
 total energy-change (2. order) : 0.4653496E+00  (-0.1440491E+01)
 number of electron     559.9999662 magnetization 
 augmentation part       41.5660778 magnetization 

 Broyden mixing:
  rms(total) = 0.14617E+01    rms(broyden)= 0.14615E+01
  rms(prec ) = 0.14897E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2791
  1.2791  1.2791

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45896.95586535
  -Hartree energ DENC   =    -77514.30786024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1811.00209158
  PAW double counting   =     65592.79005599   -65195.83661218
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5574.71123944
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.37893210 eV

  energy without entropy =     -847.39052794  energy(sigma->0) =     -847.38279738


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




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



 eigenvalue-minimisations  :  3165
 total energy-change (2. order) : 0.3362709E+00  (-0.9619128E-01)
 number of electron     559.9999661 magnetization 
 augmentation part       41.7799137 magnetization 

 Broyden mixing:
  rms(total) = 0.59294E+00    rms(broyden)= 0.59292E+00
  rms(prec ) = 0.61022E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5575
  1.0864  1.0864  2.4997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45896.95586535
  -Hartree energ DENC   =    -77610.72520658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1814.96712786
  PAW double counting   =     75641.84188239   -75244.94352602
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5481.86757103
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.04266119 eV

  energy without entropy =     -847.05425704  energy(sigma->0) =     -847.04652648


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.4644233E-01  (-0.4123645E-01)
 number of electron     559.9999661 magnetization 
 augmentation part       41.7051926 magnetization 

 Broyden mixing:
  rms(total) = 0.85758E-01    rms(broyden)= 0.85713E-01
  rms(prec ) = 0.96316E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4980
  2.5218  1.0366  1.0366  1.3969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45896.95586535
  -Hartree energ DENC   =    -77734.17299705
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.86851786
  PAW double counting   =     83479.21112978   -83082.89128565
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5363.69621599
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.99621887 eV

  energy without entropy =     -847.00781471  energy(sigma->0) =     -847.00008415


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.6977801E-02  (-0.7309499E-02)
 number of electron     559.9999661 magnetization 
 augmentation part       41.6623688 magnetization 

 Broyden mixing:
  rms(total) = 0.59907E-01    rms(broyden)= 0.59878E-01
  rms(prec ) = 0.68071E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3796
  2.5530  1.6475  1.0259  1.0259  0.6458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45896.95586535
  -Hartree energ DENC   =    -77757.03959797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.42211859
  PAW double counting   =     83053.92523555   -82657.56996653
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5341.42561849
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.00319667 eV

  energy without entropy =     -847.01479251  energy(sigma->0) =     -847.00706195


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.1015603E-04  (-0.6663853E-03)
 number of electron     559.9999661 magnetization 
 augmentation part       41.6754992 magnetization 

 Broyden mixing:
  rms(total) = 0.34099E-01    rms(broyden)= 0.34096E-01
  rms(prec ) = 0.42892E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4712
  2.5065  2.2388  1.0303  1.0303  1.0108  1.0108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45896.95586535
  -Hartree energ DENC   =    -77767.47026940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.52463712
  PAW double counting   =     82843.18265579   -82446.74721397
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5331.17764854
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.00320682 eV

  energy without entropy =     -847.01480267  energy(sigma->0) =     -847.00707210


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) :-0.1416926E-02  (-0.6964187E-03)
 number of electron     559.9999661 magnetization 
 augmentation part       41.6759865 magnetization 

 Broyden mixing:
  rms(total) = 0.11800E-01    rms(broyden)= 0.11788E-01
  rms(prec ) = 0.20933E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5028
  2.9537  2.5208  1.1475  1.1475  0.9062  0.9218  0.9218

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45896.95586535
  -Hartree energ DENC   =    -77784.26006311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.66689779
  PAW double counting   =     82520.29019011   -82123.78801054
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5314.59827019
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.00462375 eV

  energy without entropy =     -847.01621960  energy(sigma->0) =     -847.00848903


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




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



 eigenvalue-minimisations  :  3219
 total energy-change (2. order) :-0.3477927E-02  (-0.4574366E-03)
 number of electron     559.9999661 magnetization 
 augmentation part       41.6809955 magnetization 

 Broyden mixing:
  rms(total) = 0.13482E-01    rms(broyden)= 0.13476E-01
  rms(prec ) = 0.17581E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5056
  3.1370  2.5423  1.1402  1.1402  1.1513  1.1513  0.8910  0.8910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45896.95586535
  -Hartree energ DENC   =    -77796.91612426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.73839839
  PAW double counting   =     82418.15507943   -82021.60347167
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5302.06661576
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.00810168 eV

  energy without entropy =     -847.01969752  energy(sigma->0) =     -847.01196696


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




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



 eigenvalue-minimisations  :  3093
 total energy-change (2. order) :-0.4140100E-02  (-0.2977753E-03)
 number of electron     559.9999661 magnetization 
 augmentation part       41.6807823 magnetization 

 Broyden mixing:
  rms(total) = 0.94373E-02    rms(broyden)= 0.94287E-02
  rms(prec ) = 0.12248E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5892
  3.4345  2.4679  2.1184  1.1558  1.1558  0.8948  1.0348  1.0204  1.0204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45896.95586535
  -Hartree energ DENC   =    -77804.14828629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.76268163
  PAW double counting   =     82466.78199610   -82070.22936567
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5294.86389973
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.01224178 eV

  energy without entropy =     -847.02383762  energy(sigma->0) =     -847.01610706


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




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



 eigenvalue-minimisations  :  3129
 total energy-change (2. order) :-0.4775063E-02  (-0.1212320E-03)
 number of electron     559.9999661 magnetization 
 augmentation part       41.6781238 magnetization 

 Broyden mixing:
  rms(total) = 0.36468E-02    rms(broyden)= 0.36404E-02
  rms(prec ) = 0.55036E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7082
  4.7888  2.7565  2.4908  1.0964  1.0964  1.0749  1.0749  0.9147  0.9147  0.8743

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45896.95586535
  -Hartree energ DENC   =    -77812.23896795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.79868313
  PAW double counting   =     82562.66871493   -82166.12597644
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5286.80410269
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.01701684 eV

  energy without entropy =     -847.02861269  energy(sigma->0) =     -847.02088212


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.2315856E-02  (-0.4011584E-04)
 number of electron     559.9999661 magnetization 
 augmentation part       41.6772036 magnetization 

 Broyden mixing:
  rms(total) = 0.38122E-02    rms(broyden)= 0.38110E-02
  rms(prec ) = 0.44801E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7182
  5.3160  2.8360  2.4695  1.0442  1.0442  1.2295  1.0242  1.0242  1.1190  0.9314
  0.8616

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45896.95586535
  -Hartree energ DENC   =    -77816.49562855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.80233806
  PAW double counting   =     82581.54279867   -82185.00311618
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5282.55035688
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.01933269 eV

  energy without entropy =     -847.03092854  energy(sigma->0) =     -847.02319798


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.1046928E-02  (-0.2443093E-04)
 number of electron     559.9999661 magnetization 
 augmentation part       41.6774330 magnetization 

 Broyden mixing:
  rms(total) = 0.26614E-02    rms(broyden)= 0.26594E-02
  rms(prec ) = 0.31282E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7092
  5.6170  2.8322  2.4611  1.2484  1.2484  1.0044  1.0044  1.2908  1.0557  1.0557
  0.8463  0.8463

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45896.95586535
  -Hartree energ DENC   =    -77817.58606677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.79639388
  PAW double counting   =     82566.31887829   -82169.77975438
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5281.45446283
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.02037962 eV

  energy without entropy =     -847.03197547  energy(sigma->0) =     -847.02424491


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




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



 eigenvalue-minimisations  :  2517
 total energy-change (2. order) :-0.6920088E-03  (-0.3325443E-05)
 number of electron     559.9999661 magnetization 
 augmentation part       41.6776869 magnetization 

 Broyden mixing:
  rms(total) = 0.13839E-02    rms(broyden)= 0.13836E-02
  rms(prec ) = 0.17687E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8546
  6.7609  3.1947  2.4995  2.4995  0.9635  0.9635  1.1768  1.1768  1.0378  1.0378
  0.8663  0.9662  0.9662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45896.95586535
  -Hartree energ DENC   =    -77818.27148319
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.79398556
  PAW double counting   =     82556.33697299   -82159.79854342
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5280.76663576
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.02107163 eV

  energy without entropy =     -847.03266748  energy(sigma->0) =     -847.02493691


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




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



 eigenvalue-minimisations  :  2706
 total energy-change (2. order) :-0.5884759E-03  (-0.4086070E-05)
 number of electron     559.9999661 magnetization 
 augmentation part       41.6779511 magnetization 

 Broyden mixing:
  rms(total) = 0.72452E-03    rms(broyden)= 0.72380E-03
  rms(prec ) = 0.87997E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8512
  7.0683  3.3894  2.5910  2.4935  0.9835  0.9835  1.2210  1.2210  1.0246  1.0246
  0.8671  0.8671  1.0910  1.0910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45896.95586535
  -Hartree energ DENC   =    -77819.01620841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.79148200
  PAW double counting   =     82548.55162766   -82152.01403007
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5280.01916348
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.02166011 eV

  energy without entropy =     -847.03325596  energy(sigma->0) =     -847.02552539


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




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



 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.1032932E-03  (-0.3134030E-05)
 number of electron     559.9999661 magnetization 
 augmentation part       41.6777469 magnetization 

 Broyden mixing:
  rms(total) = 0.65333E-03    rms(broyden)= 0.65216E-03
  rms(prec ) = 0.73473E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8076
  7.2972  3.5190  2.8010  2.4818  1.2359  1.2359  0.9797  0.9797  1.1307  1.1307
  0.9363  0.9363  0.9226  0.8606  0.6656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45896.95586535
  -Hartree energ DENC   =    -77819.17371523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.79382815
  PAW double counting   =     82550.27538003   -82153.73747089
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5279.86441764
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.02176340 eV

  energy without entropy =     -847.03335925  energy(sigma->0) =     -847.02562868


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




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



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.3855017E-04  (-0.3100075E-06)
 number of electron     559.9999661 magnetization 
 augmentation part       41.6778729 magnetization 

 Broyden mixing:
  rms(total) = 0.57024E-03    rms(broyden)= 0.57020E-03
  rms(prec ) = 0.62081E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8142
  7.3790  3.7196  2.8038  2.4468  1.6311  1.2027  1.2027  0.9638  0.9638  1.0499
  1.0499  0.8631  0.8830  0.8830  0.9923  0.9923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45896.95586535
  -Hartree energ DENC   =    -77819.22698554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.79375784
  PAW double counting   =     82549.49659291   -82152.95765004
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5279.81214932
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.02180195 eV

  energy without entropy =     -847.03339780  energy(sigma->0) =     -847.02566723


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




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



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.2205886E-04  (-0.2071939E-06)
 number of electron     559.9999661 magnetization 
 augmentation part       41.6779132 magnetization 

 Broyden mixing:
  rms(total) = 0.26027E-03    rms(broyden)= 0.26015E-03
  rms(prec ) = 0.29809E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8978
  7.7994  4.6690  2.9355  2.4960  2.2310  0.9836  0.9836  1.2054  1.2054  0.9808
  0.9808  1.0131  1.0131  1.0327  1.0327  0.8502  0.8502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45896.95586535
  -Hartree energ DENC   =    -77819.27408151
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.79423994
  PAW double counting   =     82551.84990784   -82155.31040092
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5279.76612154
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.02182401 eV

  energy without entropy =     -847.03341986  energy(sigma->0) =     -847.02568929


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




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



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.1012559E-04  (-0.1556034E-06)
 number of electron     559.9999661 magnetization 
 augmentation part       41.6778708 magnetization 

 Broyden mixing:
  rms(total) = 0.11705E-03    rms(broyden)= 0.11688E-03
  rms(prec ) = 0.13881E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8943
  7.7952  4.8609  2.8906  2.4930  2.4930  0.9850  0.9850  1.0972  1.0972  1.2938
  1.2938  1.2186  0.9911  0.9911  1.0115  0.8629  0.8686  0.8686

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45896.95586535
  -Hartree energ DENC   =    -77819.34259724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.79516449
  PAW double counting   =     82552.51145232   -82155.97165709
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5279.69882881
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.02183414 eV

  energy without entropy =     -847.03342998  energy(sigma->0) =     -847.02569942


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




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



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.2837427E-05  (-0.6746325E-07)
 number of electron     559.9999661 magnetization 
 augmentation part       41.6778708 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45896.95586535
  -Hartree energ DENC   =    -77819.37141545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.79545467
  PAW double counting   =     82552.88006801   -82156.34045774
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5279.67011866
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.02183697 eV

  energy without entropy =     -847.03343282  energy(sigma->0) =     -847.02570226


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




 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 -90.3132       2 -90.3018       3 -90.2266       4 -89.9491       5 -90.0781
       6 -90.2197       7 -90.4237       8 -90.1873       9 -90.2439      10 -90.2008
      11 -89.9204      12 -90.4472      13 -90.2066      14 -90.3721      15 -90.4619
      16 -90.2835      17 -91.2166      18 -89.9641      19 -90.4084      20 -90.1913
      21 -90.4935      22 -90.2488      23 -90.1749      24 -90.7211      25 -89.9419
      26 -90.5890      27 -90.1848      28 -91.2203      29 -90.8303      30 -90.6675
      31 -90.6062      32 -75.4341      33 -76.3218      34 -76.1519      35 -76.0032
      36 -76.4487      37 -76.1291      38 -76.1440      39 -75.9050      40 -76.0582
      41 -76.2532      42 -76.0668      43 -75.7269      44 -76.1988      45 -76.3219
      46 -76.2002      47 -76.7774      48 -75.4632      49 -75.9850      50 -76.1031
      51 -76.1487      52 -76.4139      53 -76.2145      54 -76.1596      55 -76.1940
      56 -76.0453      57 -76.3389      58 -76.0459      59 -76.3558      60 -76.1243
      61 -76.0760      62 -76.5982      63 -75.4644      64 -76.5181      65 -76.1340
      66 -76.9593      67 -76.5025      68 -76.4387      69 -76.1181      70 -76.6342
      71 -76.0688      72 -76.3859      73 -76.0537      74 -76.5656      75 -76.2775
      76 -76.8164      77 -76.2937      78 -76.3977      79 -75.4906      80 -76.1208
      81 -76.0889      82 -76.5883      83 -76.4833      84 -76.2512      85 -76.1608
      86 -76.9699      87 -76.0439      88 -76.5554      89 -76.0354      90 -76.5068
      91 -76.1842      92 -76.3684      93 -76.1931      94 -76.2765      95 -76.6510
      96 -76.5671      97 -76.3746      98 -76.3900      99 -76.0121     100 -76.5565
     101 -74.5908     102 -38.9218     103 -40.6572     104 -38.9572     105 -40.6071
     106 -38.9372     107 -40.7072     108 -38.9656     109 -40.6845     110 -40.5021
     111 -40.3384     112 -40.6359     113 -40.2611     114 -40.1604     115 -40.7997
     116 -38.3183     117 -38.5706
 
 
 
 E-fermi :  -1.1168     XC(G=0):  -6.1468     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4738      2.00000
      2     -21.8959      2.00000
      3     -21.8747      2.00000
      4     -21.7908      2.00000
      5     -21.6593      2.00000
      6     -21.6230      2.00000
      7     -21.5721      2.00000
      8     -21.4842      2.00000
      9     -21.4771      2.00000
     10     -21.4126      2.00000
     11     -21.3868      2.00000
     12     -21.3644      2.00000
     13     -21.3019      2.00000
     14     -21.2554      2.00000
     15     -21.1325      2.00000
     16     -21.1101      2.00000
     17     -21.1007      2.00000
     18     -21.0889      2.00000
     19     -21.0669      2.00000
     20     -21.0248      2.00000
     21     -20.9607      2.00000
     22     -20.9053      2.00000
     23     -20.8776      2.00000
     24     -20.8031      2.00000
     25     -20.7782      2.00000
     26     -20.7542      2.00000
     27     -20.6478      2.00000
     28     -20.5881      2.00000
     29     -20.5554      2.00000
     30     -20.5173      2.00000
     31     -20.5099      2.00000
     32     -20.4372      2.00000
     33     -20.4206      2.00000
     34     -20.4029      2.00000
     35     -20.3614      2.00000
     36     -20.3288      2.00000
     37     -20.3245      2.00000
     38     -20.2748      2.00000
     39     -20.2117      2.00000
     40     -20.1780      2.00000
     41     -20.1486      2.00000
     42     -20.1349      2.00000
     43     -20.1250      2.00000
     44     -20.0760      2.00000
     45     -20.0591      2.00000
     46     -20.0075      2.00000
     47     -20.0038      2.00000
     48     -19.9816      2.00000
     49     -19.9634      2.00000
     50     -19.9404      2.00000
     51     -19.9309      2.00000
     52     -19.9064      2.00000
     53     -19.8892      2.00000
     54     -19.8616      2.00000
     55     -19.8547      2.00000
     56     -19.8149      2.00000
     57     -19.8085      2.00000
     58     -19.7810      2.00000
     59     -19.7685      2.00000
     60     -19.7425      2.00000
     61     -19.7357      2.00000
     62     -19.6925      2.00000
     63     -19.6794      2.00000
     64     -19.6573      2.00000
     65     -19.6550      2.00000
     66     -19.6496      2.00000
     67     -19.5723      2.00000
     68     -19.5421      2.00000
     69     -19.5122      2.00000
     70     -19.1495      2.00000
     71     -11.7265      2.00000
     72     -11.3184      2.00000
     73     -11.1933      2.00000
     74     -11.0156      2.00000
     75     -10.9459      2.00000
     76     -10.9210      2.00000
     77     -10.8983      2.00000
     78     -10.7825      2.00000
     79     -10.7704      2.00000
     80     -10.7448      2.00000
     81     -10.5132      2.00000
     82     -10.1393      2.00000
     83     -10.0049      2.00000
     84      -9.9976      2.00000
     85      -9.9696      2.00000
     86      -9.9609      2.00000
     87      -9.9421      2.00000
     88      -9.8863      2.00000
     89      -9.8672      2.00000
     90      -9.7405      2.00000
     91      -9.6547      2.00000
     92      -9.5564      2.00000
     93      -9.1851      2.00000
     94      -9.0951      2.00000
     95      -8.9733      2.00000
     96      -8.9367      2.00000
     97      -8.8762      2.00000
     98      -8.8511      2.00000
     99      -8.8161      2.00000
    100      -8.7574      2.00000
    101      -8.7309      2.00000
    102      -8.6800      2.00000
    103      -8.5983      2.00000
    104      -8.5370      2.00000
    105      -8.4921      2.00000
    106      -8.4070      2.00000
    107      -8.3326      2.00000
    108      -8.2566      2.00000
    109      -8.1945      2.00000
    110      -8.1361      2.00000
    111      -8.1192      2.00000
    112      -8.0447      2.00000
    113      -8.0258      2.00000
    114      -7.9953      2.00000
    115      -7.9933      2.00000
    116      -7.9680      2.00000
    117      -7.9494      2.00000
    118      -7.9334      2.00000
    119      -7.8955      2.00000
    120      -7.8860      2.00000
    121      -7.8762      2.00000
    122      -7.8451      2.00000
    123      -7.8189      2.00000
    124      -7.7875      2.00000
    125      -7.7360      2.00000
    126      -7.6988      2.00000
    127      -7.6826      2.00000
    128      -7.6407      2.00000
    129      -7.6069      2.00000
    130      -7.5498      2.00000
    131      -7.5286      2.00000
    132      -7.4830      2.00000
    133      -7.4757      2.00000
    134      -7.4530      2.00000
    135      -7.4227      2.00000
    136      -7.3748      2.00000
    137      -7.2777      2.00000
    138      -7.2628      2.00000
    139      -7.1752      2.00000
    140      -7.0708      2.00000
    141      -6.9683      2.00000
    142      -6.6749      2.00000
    143      -6.2870      2.00000
    144      -6.0514      2.00000
    145      -5.9835      2.00000
    146      -5.8279      2.00000
    147      -5.7582      2.00000
    148      -5.7490      2.00000
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    160      -5.3917      2.00000
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    162      -5.3634      2.00000
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    192      -4.6234      2.00000
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    198      -4.4699      2.00000
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    200      -4.4348      2.00000
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    212      -4.1510      2.00000
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    218      -3.9814      2.00000
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    244      -3.4295      2.00000
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    250      -3.3053      2.00000
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    255      -3.1899      2.00000
    256      -3.1716      2.00000
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    266      -2.9715      2.00000
    267      -2.9640      2.00000
    268      -2.9304      2.00000
    269      -2.8695      2.00000
    270      -2.8441      2.00000
    271      -2.8074      2.00000
    272      -2.7385      2.00000
    273      -2.7000      2.00000
    274      -2.6862      2.00000
    275      -2.6574      2.00000
    276      -2.5566      2.00000
    277      -2.4988      2.00000
    278      -2.4653      2.00000
    279      -2.4211      2.00000
    280      -1.2852      2.00002
    281       2.5183     -0.00000
    282       3.1359     -0.00000
    283       3.6154     -0.00000
    284       4.0000     -0.00000
    285       4.3359      0.00000
    286       4.4700      0.00000
    287       4.5013      0.00000
    288       4.5490      0.00000
    289       4.6035      0.00000
    290       4.8142      0.00000
    291       4.8424      0.00000
    292       5.0856      0.00000
    293       5.1589      0.00000
    294       5.1911      0.00000
    295       5.2363      0.00000
    296       5.2905      0.00000
    297       5.3433      0.00000
    298       5.3839      0.00000
    299       5.4534      0.00000
    300       5.4813      0.00000
    301       5.6001      0.00000
    302       5.6245      0.00000
    303       5.7117      0.00000
    304       5.7210      0.00000
    305       5.8514      0.00000
    306       5.9022      0.00000
    307       5.9557      0.00000
    308       6.0064      0.00000
    309       6.0771      0.00000
    310       6.1050      0.00000
    311       6.1951      0.00000
    312       6.2206      0.00000
    313       6.2350      0.00000
    314       6.2489      0.00000
    315       6.3318      0.00000
    316       6.3514      0.00000
    317       6.3597      0.00000
    318       6.4153      0.00000
    319       6.4494      0.00000
    320       6.5181      0.00000
    321       6.5309      0.00000
    322       6.5558      0.00000
    323       6.5779      0.00000
    324       6.5970      0.00000
    325       6.6327      0.00000
    326       6.6552      0.00000
    327       6.6648      0.00000
    328       6.7515      0.00000
    329       6.7647      0.00000
    330       6.8013      0.00000
    331       6.8165      0.00000
    332       6.8380      0.00000
    333       6.8580      0.00000
    334       6.8815      0.00000
    335       6.8952      0.00000
    336       6.9213      0.00000
    337       6.9804      0.00000
    338       7.0143      0.00000
    339       7.0423      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4576      2.00000
      2     -21.9648      2.00000
      3     -21.8116      2.00000
      4     -21.7654      2.00000
      5     -21.7024      2.00000
      6     -21.6117      2.00000
      7     -21.5526      2.00000
      8     -21.5166      2.00000
      9     -21.4316      2.00000
     10     -21.3860      2.00000
     11     -21.3575      2.00000
     12     -21.3284      2.00000
     13     -21.3065      2.00000
     14     -21.2883      2.00000
     15     -21.2596      2.00000
     16     -21.2341      2.00000
     17     -21.2134      2.00000
     18     -21.1705      2.00000
     19     -21.0206      2.00000
     20     -20.9722      2.00000
     21     -20.8692      2.00000
     22     -20.8366      2.00000
     23     -20.8251      2.00000
     24     -20.7820      2.00000
     25     -20.7130      2.00000
     26     -20.6819      2.00000
     27     -20.6518      2.00000
     28     -20.6086      2.00000
     29     -20.5959      2.00000
     30     -20.5722      2.00000
     31     -20.4932      2.00000
     32     -20.4662      2.00000
     33     -20.4218      2.00000
     34     -20.3884      2.00000
     35     -20.3317      2.00000
     36     -20.3214      2.00000
     37     -20.2668      2.00000
     38     -20.2373      2.00000
     39     -20.2187      2.00000
     40     -20.2005      2.00000
     41     -20.1578      2.00000
     42     -20.1378      2.00000
     43     -20.0795      2.00000
     44     -20.0721      2.00000
     45     -20.0357      2.00000
     46     -20.0167      2.00000
     47     -20.0074      2.00000
     48     -19.9903      2.00000
     49     -19.9754      2.00000
     50     -19.9607      2.00000
     51     -19.9241      2.00000
     52     -19.9200      2.00000
     53     -19.8912      2.00000
     54     -19.8771      2.00000
     55     -19.8554      2.00000
     56     -19.8244      2.00000
     57     -19.8168      2.00000
     58     -19.7736      2.00000
     59     -19.7599      2.00000
     60     -19.7496      2.00000
     61     -19.7401      2.00000
     62     -19.7332      2.00000
     63     -19.7249      2.00000
     64     -19.6654      2.00000
     65     -19.6561      2.00000
     66     -19.6453      2.00000
     67     -19.5631      2.00000
     68     -19.5410      2.00000
     69     -19.5114      2.00000
     70     -19.1496      2.00000
     71     -11.5179      2.00000
     72     -11.3889      2.00000
     73     -11.2463      2.00000
     74     -11.1088      2.00000
     75     -10.9884      2.00000
     76     -10.9424      2.00000
     77     -10.7072      2.00000
     78     -10.6662      2.00000
     79     -10.6008      2.00000
     80     -10.5822      2.00000
     81     -10.5687      2.00000
     82     -10.5172      2.00000
     83     -10.4285      2.00000
     84     -10.3723      2.00000
     85     -10.0712      2.00000
     86      -9.9587      2.00000
     87      -9.8811      2.00000
     88      -9.7859      2.00000
     89      -9.6636      2.00000
     90      -9.3394      2.00000
     91      -9.2825      2.00000
     92      -9.2242      2.00000
     93      -9.1894      2.00000
     94      -9.1840      2.00000
     95      -9.1671      2.00000
     96      -9.1194      2.00000
     97      -9.0881      2.00000
     98      -8.9621      2.00000
     99      -8.8166      2.00000
    100      -8.7861      2.00000
    101      -8.7432      2.00000
    102      -8.6803      2.00000
    103      -8.6615      2.00000
    104      -8.5557      2.00000
    105      -8.4830      2.00000
    106      -8.3705      2.00000
    107      -8.2656      2.00000
    108      -8.2464      2.00000
    109      -8.1610      2.00000
    110      -8.1470      2.00000
    111      -8.0950      2.00000
    112      -8.0386      2.00000
    113      -8.0292      2.00000
    114      -8.0236      2.00000
    115      -8.0011      2.00000
    116      -7.9640      2.00000
    117      -7.9235      2.00000
    118      -7.9203      2.00000
    119      -7.8810      2.00000
    120      -7.8618      2.00000
    121      -7.8351      2.00000
    122      -7.8171      2.00000
    123      -7.7829      2.00000
    124      -7.7478      2.00000
    125      -7.7392      2.00000
    126      -7.7178      2.00000
    127      -7.7021      2.00000
    128      -7.6664      2.00000
    129      -7.6424      2.00000
    130      -7.5674      2.00000
    131      -7.5621      2.00000
    132      -7.5114      2.00000
    133      -7.4622      2.00000
    134      -7.4504      2.00000
    135      -7.4323      2.00000
    136      -7.4153      2.00000
    137      -7.3328      2.00000
    138      -7.2456      2.00000
    139      -7.1335      2.00000
    140      -7.0696      2.00000
    141      -6.9551      2.00000
    142      -6.7166      2.00000
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    144      -6.0763      2.00000
    145      -5.9687      2.00000
    146      -5.8455      2.00000
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    148      -5.7236      2.00000
    149      -5.7008      2.00000
    150      -5.6812      2.00000
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    156      -5.4758      2.00000
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    159      -5.3612      2.00000
    160      -5.3561      2.00000
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    162      -5.3250      2.00000
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    164      -5.2534      2.00000
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    177      -4.9847      2.00000
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    180      -4.8786      2.00000
    181      -4.8655      2.00000
    182      -4.8416      2.00000
    183      -4.8199      2.00000
    184      -4.7723      2.00000
    185      -4.7653      2.00000
    186      -4.7413      2.00000
    187      -4.6929      2.00000
    188      -4.6828      2.00000
    189      -4.6633      2.00000
    190      -4.6376      2.00000
    191      -4.6233      2.00000
    192      -4.5843      2.00000
    193      -4.5409      2.00000
    194      -4.5225      2.00000
    195      -4.5175      2.00000
    196      -4.5092      2.00000
    197      -4.4864      2.00000
    198      -4.4762      2.00000
    199      -4.4537      2.00000
    200      -4.4246      2.00000
    201      -4.3986      2.00000
    202      -4.3680      2.00000
    203      -4.3496      2.00000
    204      -4.3374      2.00000
    205      -4.2997      2.00000
    206      -4.2948      2.00000
    207      -4.2719      2.00000
    208      -4.2353      2.00000
    209      -4.2333      2.00000
    210      -4.2172      2.00000
    211      -4.1734      2.00000
    212      -4.1501      2.00000
    213      -4.1348      2.00000
    214      -4.1155      2.00000
    215      -4.0861      2.00000
    216      -4.0770      2.00000
    217      -4.0593      2.00000
    218      -4.0579      2.00000
    219      -3.9686      2.00000
    220      -3.9557      2.00000
    221      -3.9143      2.00000
    222      -3.8771      2.00000
    223      -3.8702      2.00000
    224      -3.8609      2.00000
    225      -3.8376      2.00000
    226      -3.8271      2.00000
    227      -3.8201      2.00000
    228      -3.8135      2.00000
    229      -3.7815      2.00000
    230      -3.7496      2.00000
    231      -3.7397      2.00000
    232      -3.7099      2.00000
    233      -3.6783      2.00000
    234      -3.6705      2.00000
    235      -3.6628      2.00000
    236      -3.6212      2.00000
    237      -3.6056      2.00000
    238      -3.5706      2.00000
    239      -3.5441      2.00000
    240      -3.5316      2.00000
    241      -3.4977      2.00000
    242      -3.4657      2.00000
    243      -3.4449      2.00000
    244      -3.3874      2.00000
    245      -3.3741      2.00000
    246      -3.3570      2.00000
    247      -3.3395      2.00000
    248      -3.3272      2.00000
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    250      -3.2957      2.00000
    251      -3.2726      2.00000
    252      -3.2523      2.00000
    253      -3.2286      2.00000
    254      -3.1991      2.00000
    255      -3.1756      2.00000
    256      -3.1440      2.00000
    257      -3.1224      2.00000
    258      -3.1075      2.00000
    259      -3.0869      2.00000
    260      -3.0798      2.00000
    261      -3.0715      2.00000
    262      -3.0535      2.00000
    263      -3.0275      2.00000
    264      -2.9968      2.00000
    265      -2.9890      2.00000
    266      -2.9827      2.00000
    267      -2.9498      2.00000
    268      -2.9246      2.00000
    269      -2.8814      2.00000
    270      -2.8769      2.00000
    271      -2.8045      2.00000
    272      -2.7697      2.00000
    273      -2.7136      2.00000
    274      -2.6565      2.00000
    275      -2.6284      2.00000
    276      -2.5809      2.00000
    277      -2.5103      2.00000
    278      -2.4705      2.00000
    279      -2.4617      2.00000
    280      -1.2850      1.99947
    281       2.7939     -0.00000
    282       3.5664     -0.00000
    283       3.6638     -0.00000
    284       3.7273     -0.00000
    285       3.9598     -0.00000
    286       4.1795     -0.00000
    287       4.3195      0.00000
    288       4.7264      0.00000
    289       4.7562      0.00000
    290       4.7645      0.00000
    291       4.8285      0.00000
    292       4.8430      0.00000
    293       4.9030      0.00000
    294       5.0908      0.00000
    295       5.1626      0.00000
    296       5.2944      0.00000
    297       5.3692      0.00000
    298       5.4617      0.00000
    299       5.5468      0.00000
    300       5.6252      0.00000
    301       5.6727      0.00000
    302       5.7348      0.00000
    303       5.7675      0.00000
    304       5.7893      0.00000
    305       5.8189      0.00000
    306       5.8961      0.00000
    307       5.9768      0.00000
    308       6.0564      0.00000
    309       6.0755      0.00000
    310       6.1184      0.00000
    311       6.1443      0.00000
    312       6.1732      0.00000
    313       6.2392      0.00000
    314       6.2892      0.00000
    315       6.3126      0.00000
    316       6.3620      0.00000
    317       6.4075      0.00000
    318       6.4414      0.00000
    319       6.5191      0.00000
    320       6.5390      0.00000
    321       6.5483      0.00000
    322       6.5866      0.00000
    323       6.6266      0.00000
    324       6.6403      0.00000
    325       6.6701      0.00000
    326       6.7042      0.00000
    327       6.7348      0.00000
    328       6.7608      0.00000
    329       6.7875      0.00000
    330       6.8118      0.00000
    331       6.8250      0.00000
    332       6.8526      0.00000
    333       6.8694      0.00000
    334       6.9003      0.00000
    335       6.9243      0.00000
    336       6.9375      0.00000
    337       6.9569      0.00000
    338       6.9972      0.00000
    339       7.0337      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.4612      2.00000
      2     -21.9101      2.00000
      3     -21.8651      2.00000
      4     -21.7664      2.00000
      5     -21.7336      2.00000
      6     -21.5716      2.00000
      7     -21.5500      2.00000
      8     -21.4981      2.00000
      9     -21.4605      2.00000
     10     -21.3700      2.00000
     11     -21.3675      2.00000
     12     -21.3457      2.00000
     13     -21.2959      2.00000
     14     -21.2894      2.00000
     15     -21.2583      2.00000
     16     -21.2267      2.00000
     17     -21.2017      2.00000
     18     -21.1400      2.00000
     19     -21.0448      2.00000
     20     -20.9767      2.00000
     21     -20.8977      2.00000
     22     -20.8660      2.00000
     23     -20.8010      2.00000
     24     -20.7825      2.00000
     25     -20.7363      2.00000
     26     -20.6937      2.00000
     27     -20.6487      2.00000
     28     -20.5981      2.00000
     29     -20.5740      2.00000
     30     -20.5400      2.00000
     31     -20.5265      2.00000
     32     -20.4883      2.00000
     33     -20.4312      2.00000
     34     -20.3795      2.00000
     35     -20.3507      2.00000
     36     -20.2893      2.00000
     37     -20.2541      2.00000
     38     -20.2341      2.00000
     39     -20.2301      2.00000
     40     -20.2096      2.00000
     41     -20.1779      2.00000
     42     -20.1364      2.00000
     43     -20.0864      2.00000
     44     -20.0471      2.00000
     45     -20.0390      2.00000
     46     -20.0137      2.00000
     47     -20.0002      2.00000
     48     -19.9678      2.00000
     49     -19.9496      2.00000
     50     -19.9416      2.00000
     51     -19.9041      2.00000
     52     -19.8952      2.00000
     53     -19.8885      2.00000
     54     -19.8685      2.00000
     55     -19.8506      2.00000
     56     -19.8409      2.00000
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    302       5.6590      0.00000
    303       5.7016      0.00000
    304       5.8469      0.00000
    305       5.9779      0.00000
    306       5.9968      0.00000
    307       6.1020      0.00000
    308       6.1169      0.00000
    309       6.1691      0.00000
    310       6.2334      0.00000
    311       6.2644      0.00000
    312       6.3020      0.00000
    313       6.3511      0.00000
    314       6.3740      0.00000
    315       6.3952      0.00000
    316       6.4492      0.00000
    317       6.4745      0.00000
    318       6.5087      0.00000
    319       6.5353      0.00000
    320       6.5631      0.00000
    321       6.5880      0.00000
    322       6.6319      0.00000
    323       6.6716      0.00000
    324       6.7114      0.00000
    325       6.7200      0.00000
    326       6.7551      0.00000
    327       6.7652      0.00000
    328       6.7770      0.00000
    329       6.8207      0.00000
    330       6.8558      0.00000
    331       6.8824      0.00000
    332       6.9001      0.00000
    333       6.9126      0.00000
    334       6.9371      0.00000
    335       6.9501      0.00000
    336       6.9724      0.00000
    337       6.9867      0.00000
    338       6.9964      0.00000
    339       7.0621      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
 19.211  26.807  -0.002  -0.000  -0.001  -0.004  -0.001  -0.002
 26.807  37.413  -0.003  -0.001  -0.002  -0.005  -0.001  -0.003
 -0.002  -0.003   4.283  -0.000   0.000   7.988  -0.000   0.000
 -0.000  -0.001  -0.000   4.283  -0.000  -0.000   7.988  -0.000
 -0.001  -0.002   0.000  -0.000   4.283   0.000  -0.000   7.988
 -0.004  -0.005   7.988  -0.000   0.000  14.908  -0.001   0.000
 -0.001  -0.001  -0.000   7.988  -0.000  -0.001  14.908  -0.001
 -0.002  -0.003   0.000  -0.000   7.988   0.000  -0.001  14.908
 total augmentation occupancy for first ion, spin component:           1
 13.355  -7.077   0.200   0.017   0.075  -0.082  -0.008  -0.033
 -7.077   3.881  -0.118  -0.011  -0.041   0.047   0.005   0.019
  0.200  -0.118   5.978   0.058  -0.119  -1.968  -0.015   0.046
  0.017  -0.011   0.058   6.440   0.023  -0.015  -2.147  -0.009
  0.075  -0.041  -0.119   0.023   5.975   0.046  -0.010  -1.964
 -0.082   0.047  -1.968  -0.015   0.046   0.667   0.005  -0.017
 -0.008   0.005  -0.015  -2.147  -0.010   0.005   0.736   0.003
 -0.033   0.019   0.046  -0.009  -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   57517.04845 57476.81119-69097.09238   -84.67966   434.19903  -170.48912
  Hartree 67459.75516 67171.41607-56811.71834    -3.72537   465.49864  -110.69448
  E(xc)   -2610.90177 -2609.46781 -2611.06628     0.55643    -0.13526    -0.43185
  Local  ************************118005.23994    93.86514  -918.87340   248.54460
  n-local  -800.67775  -794.92205  -780.48099   -10.54599    -4.67619     0.68788
  augment   335.37402   332.14071   329.72080     0.92048     1.68390     1.98180
  Kinetic 10530.27216 10478.76895 10440.76437    12.43460    25.61207    28.03769
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -18.9572617    -24.0517382    -41.0356774      8.8256334      3.3087846     -2.3634792
  in kB      -13.6538092    -17.3230633    -29.5556034      6.3565887      2.3831244     -1.7022762
  external PRESSURE =     -20.1774920 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
 -----------------------------------------------------------------------------------------------
   0.473E+01 0.111E+02 0.734E+02   -.426E+01 -.102E+02 -.733E+02   -.446E+00 -.744E+00 -.399E-01   -.578E-04 -.117E-03 -.117E-03
   0.235E+01 0.781E+01 0.231E+03   -.251E+01 -.761E+01 -.231E+03   0.836E-01 -.257E+00 -.306E+00   0.100E-04 -.311E-04 0.108E-03
   0.456E+02 0.564E+02 -.457E+03   -.454E+02 -.575E+02 0.456E+03   -.187E+00 0.107E+01 0.101E+00   0.244E-04 -.186E-03 0.474E-03
   0.244E+01 -.908E+01 0.508E+03   -.276E+01 0.118E+02 -.509E+03   0.324E+00 -.270E+01 0.146E+01   0.996E-05 -.531E-04 0.653E-04
   0.177E+02 -.571E+00 -.774E+02   -.149E+02 0.189E+01 0.780E+02   -.286E+01 -.799E+00 -.113E+01   -.868E-04 -.467E-04 -.176E-03
   0.816E+01 0.271E+00 0.375E+03   -.798E+01 -.906E-01 -.375E+03   -.184E+00 -.166E+00 0.293E+00   -.180E-04 -.539E-04 0.235E-03
   -.598E+01 0.300E+01 -.214E+03   -.534E+00 -.380E+00 0.215E+03   0.651E+01 -.261E+01 -.862E+00   0.189E-04 -.568E-04 0.844E-04
   -.502E+00 -.112E+00 0.738E+02   0.379E+00 -.930E-01 -.736E+02   0.181E-01 -.175E-01 0.219E-01   -.395E-04 0.107E-03 -.101E-03
   -.281E+00 0.559E+01 0.227E+03   0.151E+00 -.524E+01 -.227E+03   0.895E-01 -.350E+00 -.255E+00   0.121E-04 0.418E-04 0.989E-04
   0.222E+02 -.676E+02 -.457E+03   -.247E+02 0.662E+02 0.455E+03   0.244E+01 0.134E+01 0.108E+01   0.715E-06 0.180E-03 0.525E-03
   0.324E+01 -.146E+02 0.509E+03   -.347E+01 0.172E+02 -.510E+03   0.227E+00 -.261E+01 0.162E+01   0.953E-05 0.439E-04 -.465E-04
   0.925E+01 0.335E+01 -.104E+03   -.871E+01 -.382E+01 0.103E+03   -.101E+00 0.264E+00 0.965E+00   -.689E-04 0.431E-04 -.116E-03
   0.663E+01 -.217E+01 0.373E+03   -.657E+01 0.216E+01 -.374E+03   -.832E-01 -.164E-01 0.382E+00   -.194E-04 0.437E-04 0.233E-03
   0.363E+01 0.250E+02 -.270E+03   -.311E+01 -.234E+02 0.272E+03   -.510E+00 -.158E+01 -.158E+01   0.340E-04 0.804E-04 0.950E-04
   -.394E+01 -.165E+01 0.814E+02   0.400E+01 0.118E+01 -.819E+02   -.357E-01 0.412E+00 0.256E+00   0.465E-04 -.125E-03 -.113E-03
   -.653E+01 0.635E+01 0.227E+03   0.653E+01 -.607E+01 -.227E+03   0.776E-01 -.317E+00 0.250E+00   -.188E-04 -.142E-04 0.137E-03
   -.470E+02 0.865E+02 -.495E+03   0.441E+02 -.827E+02 0.492E+03   0.295E+01 -.377E+01 0.259E+01   -.121E-04 -.157E-03 0.229E-03
   -.597E+01 -.430E+01 0.511E+03   0.558E+01 0.710E+01 -.513E+03   0.444E+00 -.281E+01 0.157E+01   -.278E-04 -.451E-04 0.132E-03
   0.133E+01 -.171E+02 -.645E+02   -.206E+01 0.183E+02 0.640E+02   0.462E+00 -.358E+00 0.270E+00   0.108E-03 0.104E-04 -.175E-03
   -.127E+01 0.704E+00 0.381E+03   0.131E+01 -.673E+00 -.380E+03   -.254E-01 0.327E-01 -.334E+00   0.351E-04 -.780E-04 0.248E-03
   -.125E+02 -.238E+02 -.229E+03   0.151E+02 0.235E+02 0.227E+03   -.263E+01 0.368E+00 0.163E+01   -.170E-05 -.284E-04 0.382E-04
   -.250E+01 -.853E+01 0.744E+02   0.232E+01 0.754E+01 -.741E+02   0.124E+00 0.914E+00 -.199E+00   0.324E-04 0.108E-03 -.534E-04
   -.538E-01 0.450E+01 0.232E+03   0.428E+00 -.428E+01 -.232E+03   -.312E+00 -.196E+00 0.248E+00   -.975E-05 0.366E-04 0.134E-03
   -.408E+02 -.725E+02 -.478E+03   0.363E+02 0.741E+02 0.481E+03   0.446E+01 -.165E+01 -.346E+01   -.129E-04 0.174E-03 0.495E-03
   -.673E+01 -.681E+01 0.512E+03   0.620E+01 0.960E+01 -.513E+03   0.571E+00 -.279E+01 0.159E+01   -.204E-04 0.751E-04 0.446E-04
   -.319E+01 0.467E+01 -.103E+03   0.211E+01 -.617E+01 0.101E+03   0.144E+01 0.854E+00 0.242E+01   0.876E-04 -.210E-04 -.109E-03
   -.266E+01 -.642E+01 0.385E+03   0.245E+01 0.606E+01 -.385E+03   0.220E+00 0.373E+00 -.656E-01   0.362E-04 0.662E-04 0.245E-03
   -.242E+02 0.131E+02 -.280E+03   0.218E+02 -.142E+02 0.279E+03   0.244E+01 0.115E+01 0.866E+00   -.471E-04 0.127E-04 0.104E-03
   -.258E+02 0.227E+02 -.556E+03   0.292E+02 -.221E+02 0.554E+03   -.337E+01 -.644E+00 0.233E+01   0.290E-04 0.111E-03 0.495E-03
   -.497E+01 0.685E+02 -.573E+03   0.268E+01 -.672E+02 0.570E+03   0.226E+01 -.136E+01 0.280E+01   -.871E-04 -.145E-03 0.550E-03
   0.210E+02 -.182E+02 -.562E+03   -.179E+02 0.191E+02 0.561E+03   -.388E+01 -.572E+00 0.322E+00   -.287E-04 0.145E-03 0.595E-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   0.117E-03 -.186E-03 -.241E-03
   0.516E+02 -.244E+02 -.116E+03   -.619E+02 0.366E+02 0.128E+03   0.102E+02 -.122E+02 -.128E+02   -.123E-03 -.144E-03 -.270E-03
   0.108E+03 0.534E+01 0.457E+03   -.132E+03 -.706E+01 -.457E+03   0.240E+02 0.172E+01 -.249E+00   0.468E-05 -.632E-04 0.321E-03
   0.916E+02 0.973E+02 -.343E+03   -.101E+03 -.107E+03 0.324E+03   0.965E+01 0.989E+01 0.189E+02   0.134E-04 -.281E-03 0.287E-03
   -.377E+02 0.794E+02 0.863E+03   0.312E+02 -.108E+03 -.848E+03   0.656E+01 0.291E+02 -.144E+02   -.757E-05 -.114E-03 -.244E-03
   -.619E+02 -.291E+02 0.696E+02   0.803E+02 0.387E+02 -.786E+02   -.184E+02 -.977E+01 0.894E+01   -.162E-03 -.163E-03 -.281E-03
   -.857E+02 0.647E+01 0.447E+03   0.107E+03 -.904E+01 -.447E+03   -.211E+02 0.250E+01 -.639E-01   -.149E-04 -.748E-04 0.339E-03
   0.326E+02 -.276E+02 -.617E+03   -.254E+02 0.144E+02 0.633E+03   -.725E+01 0.132E+02 -.152E+02   0.268E-04 0.123E-03 0.482E-03
   0.167E+02 0.975E+02 0.708E+03   -.203E+02 -.120E+03 -.712E+03   0.369E+01 0.230E+02 0.437E+01   -.337E-04 0.904E-06 0.358E-03
   0.644E+02 -.108E+02 -.915E+02   -.784E+02 0.800E+01 0.760E+02   0.135E+02 0.218E+01 0.167E+02   0.143E-03 -.411E-04 -.335E-03
   0.167E+02 -.936E+02 0.640E+03   -.185E+02 0.115E+03 -.636E+03   0.176E+01 -.212E+02 -.443E+01   -.661E-04 -.851E-04 0.283E-03
   0.473E+02 -.927E+02 -.326E+03   -.522E+02 0.110E+03 0.342E+03   0.496E+01 -.177E+02 -.160E+02   -.508E-04 -.108E-03 -.200E-03
   -.213E+02 0.978E+02 0.159E+03   0.281E+02 -.120E+03 -.150E+03   -.680E+01 0.217E+02 -.899E+01   -.180E-04 -.424E-04 -.556E-04
   0.796E+02 0.873E+02 -.864E+03   -.826E+02 -.712E+02 0.895E+03   0.294E+01 -.161E+02 -.309E+02   0.171E-03 -.333E-03 0.694E-03
   -.256E+02 -.454E+02 0.303E+03   0.321E+02 0.586E+02 -.313E+03   -.654E+01 -.131E+02 0.106E+02   -.569E-04 -.143E-03 0.103E-03
   -.566E+02 0.109E+03 -.952E+03   0.604E+02 -.116E+03 0.974E+03   -.373E+01 0.720E+01 -.224E+02   -.526E-05 -.445E-04 0.522E-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   0.228E-03 -.146E-03 0.204E-04
   0.723E+02 -.459E+02 -.699E+02   -.877E+02 0.551E+02 0.793E+02   0.151E+02 -.899E+01 -.980E+01   -.650E-04 0.920E-04 -.294E-03
   0.103E+03 -.236E+00 0.455E+03   -.127E+03 -.123E+01 -.454E+03   0.241E+02 0.151E+01 -.436E+00   0.213E-04 0.117E-03 0.340E-03
   -.640E+02 -.156E+02 -.447E+03   0.804E+02 0.398E+01 0.436E+03   -.163E+02 0.117E+02 0.114E+02   0.239E-04 0.342E-03 0.296E-03
   -.456E+02 0.853E+02 0.859E+03   0.398E+02 -.114E+03 -.843E+03   0.583E+01 0.288E+02 -.158E+02   0.499E-04 0.227E-03 -.398E-03
   -.522E+02 -.406E+02 0.576E+02   0.667E+02 0.511E+02 -.685E+02   -.146E+02 -.104E+02 0.110E+02   -.118E-03 0.165E-03 -.127E-03
   -.892E+02 0.393E+01 0.446E+03   0.111E+03 -.565E+01 -.446E+03   -.219E+02 0.170E+01 -.189E+00   -.208E-04 0.126E-04 0.381E-03
   -.654E+02 0.788E+02 -.697E+03   0.859E+02 -.865E+02 0.714E+03   -.205E+02 0.766E+01 -.167E+02   -.458E-04 -.458E-04 0.435E-03
   0.989E+01 0.949E+02 0.693E+03   -.121E+02 -.118E+03 -.695E+03   0.224E+01 0.232E+02 0.248E+01   -.486E-04 0.195E-03 0.300E-03
   0.491E+02 0.328E+02 -.145E+03   -.611E+02 -.365E+02 0.128E+03   0.122E+02 0.353E+01 0.172E+02   0.102E-03 0.943E-04 -.142E-03
   0.183E+02 -.985E+02 0.647E+03   -.200E+02 0.120E+03 -.643E+03   0.164E+01 -.211E+02 -.375E+01   -.768E-04 0.456E-04 0.227E-03
   0.568E+02 0.161E+02 -.404E+03   -.682E+02 -.141E+02 0.421E+03   0.115E+02 -.205E+01 -.166E+02   -.429E-04 0.859E-04 -.850E-04
   -.356E+02 0.763E+02 0.130E+03   0.450E+02 -.954E+02 -.117E+03   -.934E+01 0.192E+02 -.132E+02   -.133E-04 0.129E-03 -.117E-03
   -.413E+02 -.395E+02 0.344E+03   0.522E+02 0.499E+02 -.360E+03   -.109E+02 -.104E+02 0.159E+02   -.507E-04 0.517E-04 0.173E-03
   -.953E+02 -.569E+02 -.953E+03   0.104E+03 0.638E+02 0.978E+03   -.898E+01 -.678E+01 -.247E+02   0.528E-04 0.285E-03 0.965E-03
   0.682E+02 -.482E+02 0.908E+03   -.896E+02 0.415E+02 -.933E+03   0.214E+02 0.665E+01 0.249E+02   0.181E-04 -.171E-03 -.130E-03
   0.534E+02 -.167E+02 -.117E+03   -.665E+02 0.305E+02 0.131E+03   0.132E+02 -.138E+02 -.144E+02   0.179E-03 -.198E-03 -.322E-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   0.492E-04 -.522E-04 0.432E-03
   -.218E+02 0.109E+03 -.351E+03   0.116E+02 -.123E+03 0.332E+03   0.102E+02 0.143E+02 0.187E+02   0.109E-03 -.280E-03 0.895E-04
   -.579E+02 0.821E+02 0.856E+03   0.546E+02 -.111E+03 -.839E+03   0.332E+01 0.289E+02 -.166E+02   0.794E-04 -.152E-03 -.624E-04
   -.787E+02 -.458E+02 0.117E+03   0.968E+02 0.572E+02 -.130E+03   -.180E+02 -.115E+02 0.136E+02   0.240E-04 -.146E-03 -.238E-03
   -.328E+02 0.437E+02 0.344E+03   0.399E+02 -.561E+02 -.328E+03   -.714E+01 0.124E+02 -.156E+02   -.237E-04 -.758E-04 0.246E-03
   -.811E+02 -.105E+03 -.497E+03   0.914E+02 0.128E+03 0.491E+03   -.102E+02 -.236E+02 0.609E+01   -.112E-03 0.990E-05 0.385E-03
   0.112E+00 0.701E+02 0.696E+03   0.316E+00 -.869E+02 -.699E+03   -.378E+00 0.168E+02 0.367E+01   0.702E-04 -.649E-04 0.317E-03
   0.688E+01 0.624E+02 -.128E+03   -.112E+02 -.786E+02 0.114E+03   0.542E+01 0.159E+02 0.124E+02   -.165E-03 -.968E-04 -.102E-03
   0.542E+01 -.823E+02 0.642E+03   -.824E+01 0.102E+03 -.638E+03   0.278E+01 -.197E+02 -.488E+01   0.560E-05 -.126E-03 0.398E-03
   -.920E+01 -.145E+03 -.318E+03   0.178E+01 0.166E+03 0.332E+03   0.743E+01 -.211E+02 -.136E+02   0.153E-03 -.140E-04 -.192E-03
   -.313E+02 0.591E+02 0.147E+03   0.365E+02 -.743E+02 -.135E+03   -.527E+01 0.152E+02 -.118E+02   -.134E-04 -.526E-04 0.295E-04
   0.122E+02 0.209E+03 -.908E+03   -.181E+02 -.234E+03 0.924E+03   0.599E+01 0.241E+02 -.156E+02   -.948E-04 -.235E-03 0.586E-03
   -.145E+02 -.616E+02 0.290E+03   0.179E+02 0.779E+02 -.299E+03   -.332E+01 -.163E+02 0.907E+01   0.507E-04 -.137E-03 0.846E-04
   0.751E+02 0.112E+03 -.100E+04   -.884E+02 -.114E+03 0.103E+04   0.133E+02 0.174E+01 -.299E+02   0.287E-04 -.336E-03 0.971E-03
   0.702E+02 -.466E+02 0.904E+03   -.924E+02 0.408E+02 -.928E+03   0.222E+02 0.588E+01 0.240E+02   -.334E-04 -.180E-03 0.123E-03
   0.472E+02 -.595E+02 -.111E+03   -.584E+02 0.717E+02 0.126E+03   0.110E+02 -.121E+02 -.153E+02   0.196E-03 0.152E-03 -.347E-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   0.493E-04 0.101E-03 0.473E-03
   -.329E+02 0.531E+01 -.493E+03   0.365E+02 -.207E+02 0.483E+03   -.352E+01 0.154E+02 0.108E+02   -.675E-04 0.226E-03 0.385E-03
   -.555E+02 0.823E+02 0.856E+03   0.511E+02 -.111E+03 -.839E+03   0.441E+01 0.289E+02 -.165E+02   -.454E-06 0.250E-03 -.151E-03
   -.598E+02 -.359E+02 0.806E+02   0.749E+02 0.479E+02 -.936E+02   -.151E+02 -.119E+02 0.130E+02   0.149E-04 0.128E-03 -.533E-04
   -.509E+02 0.349E+02 0.358E+03   0.615E+02 -.466E+02 -.345E+03   -.106E+02 0.118E+02 -.133E+02   -.141E-04 0.640E-04 0.310E-03
   -.108E+03 0.583E+02 -.650E+03   0.126E+03 -.662E+02 0.658E+03   -.184E+02 0.794E+01 -.767E+01   -.828E-04 -.165E-03 0.228E-03
   0.462E+01 0.491E+02 0.701E+03   -.468E+01 -.641E+02 -.705E+03   0.120E+00 0.150E+02 0.389E+01   0.813E-04 0.198E-03 0.234E-03
   0.426E+02 0.633E+02 -.178E+03   -.561E+02 -.776E+02 0.163E+03   0.129E+02 0.147E+02 0.173E+02   -.661E-04 0.164E-03 -.202E-03
   0.110E+01 -.922E+02 0.655E+03   -.327E+01 0.113E+03 -.651E+03   0.212E+01 -.205E+02 -.388E+01   0.252E-04 0.687E-04 0.315E-03
   0.259E+02 0.179E+02 -.388E+03   -.363E+02 -.115E+02 0.401E+03   0.104E+02 -.634E+01 -.123E+02   0.115E-03 -.136E-04 -.804E-04
   -.362E+02 0.227E+02 0.127E+03   0.459E+02 -.301E+02 -.113E+03   -.977E+01 0.743E+01 -.144E+02   -.365E-04 0.122E-03 0.208E-05
   0.371E+02 -.909E+02 -.619E+03   -.472E+02 0.899E+02 0.595E+03   0.102E+02 0.914E+00 0.240E+02   0.947E-04 0.370E-03 0.823E-03
   -.229E+02 -.528E+02 0.301E+03   0.286E+02 0.659E+02 -.312E+03   -.562E+01 -.131E+02 0.114E+02   0.430E-04 0.884E-04 0.174E-03
   0.918E+02 -.136E+03 -.866E+03   -.103E+03 0.148E+03 0.884E+03   0.116E+02 -.127E+02 -.184E+02   -.111E-03 0.354E-03 0.105E-02
   -.502E+01 0.960E+02 -.957E+03   0.917E+01 -.102E+03 0.976E+03   -.399E+01 0.560E+01 -.192E+02   -.132E-03 -.360E-04 0.967E-03
   0.314E+01 0.101E+02 -.480E+03   -.253E+02 0.113E+02 0.472E+03   0.221E+02 -.215E+02 0.763E+01   0.106E-03 -.219E-03 0.410E-03
   -.777E+02 -.159E+03 -.949E+03   0.104E+03 0.152E+03 0.977E+03   -.258E+02 0.746E+01 -.280E+02   -.704E-04 -.127E-03 0.682E-03
   -.902E+02 0.916E+01 -.927E+03   0.112E+03 0.221E+02 0.937E+03   -.214E+02 -.313E+02 -.102E+02   -.300E-04 0.678E-04 0.116E-02
   0.978E+02 -.154E+03 -.718E+03   -.108E+03 0.179E+03 0.693E+03   0.105E+02 -.243E+02 0.251E+02   0.301E-04 0.278E-03 0.960E-03
   -.328E+02 -.196E+02 -.924E+03   0.607E+01 0.259E+02 0.949E+03   0.266E+02 -.595E+01 -.250E+02   -.149E-03 0.218E-03 0.771E-03
   0.109E+03 -.107E+03 -.708E+03   -.135E+03 0.124E+03 0.742E+03   0.265E+02 -.174E+02 -.343E+02   -.535E-03 0.400E-03 0.758E-03
   -.121E+02 -.496E+02 0.133E+03   0.142E+02 0.565E+02 -.133E+03   -.212E+01 -.686E+01 -.533E+00   0.881E-05 -.176E-04 -.399E-04
   -.436E+02 -.177E+02 0.210E+03   0.474E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.708E+01   0.243E-05 -.227E-04 -.925E-04
   -.196E+02 -.466E+02 0.140E+03   0.227E+02 0.532E+02 -.140E+03   -.307E+01 -.656E+01 0.131E+00   0.249E-04 0.184E-04 -.288E-04
   -.430E+02 -.137E+02 0.210E+03   0.467E+02 0.156E+02 -.217E+03   -.373E+01 -.196E+01 0.721E+01   0.603E-07 0.279E-04 -.126E-03
   -.145E+02 -.493E+02 0.135E+03   0.168E+02 0.561E+02 -.134E+03   -.229E+01 -.675E+01 -.475E+00   -.140E-06 -.240E-04 -.229E-04
   -.410E+02 -.153E+02 0.212E+03   0.443E+02 0.174E+02 -.219E+03   -.327E+01 -.211E+01 0.739E+01   0.709E-05 -.324E-04 -.537E-04
   -.170E+02 -.484E+02 0.136E+03   0.196E+02 0.551E+02 -.135E+03   -.259E+01 -.670E+01 -.325E+00   -.172E-04 0.504E-07 -.493E-05
   -.419E+02 -.147E+02 0.211E+03   0.453E+02 0.167E+02 -.219E+03   -.338E+01 -.199E+01 0.737E+01   -.282E-05 0.412E-04 -.857E-04
   -.341E+02 0.378E+02 -.267E+02   0.399E+02 -.408E+02 0.222E+02   -.580E+01 0.290E+01 0.441E+01   0.207E-04 -.407E-04 0.213E-04
   0.455E+02 0.547E+02 -.966E+02   -.514E+02 -.593E+02 0.933E+02   0.581E+01 0.465E+01 0.332E+01   0.311E-04 -.268E-04 0.101E-03
   0.466E+02 -.766E+02 -.146E+03   -.515E+02 0.833E+02 0.146E+03   0.493E+01 -.670E+01 0.447E+00   0.581E-05 -.782E-04 0.120E-03
   -.251E+02 0.750E+02 -.163E+03   0.275E+02 -.826E+02 0.164E+03   -.248E+01 0.772E+01 -.530E+00   0.185E-04 0.155E-04 0.186E-03
   0.361E+02 -.230E+01 -.198E+03   -.407E+02 -.403E+00 0.205E+03   0.464E+01 0.262E+01 -.645E+01   -.307E-05 0.431E-04 0.210E-03
   -.908E+02 0.353E+01 -.160E+03   0.989E+02 -.373E+01 0.162E+03   -.815E+01 0.286E+00 -.154E+01   -.143E-05 0.510E-04 0.907E-04
   -.505E+02 0.228E+02 -.130E+03   0.561E+02 -.259E+02 0.131E+03   -.648E+01 0.372E+01 -.881E+00   -.993E-04 0.569E-04 0.977E-04
   0.320E+02 -.283E+02 -.607E+02   -.334E+02 0.286E+02 0.529E+02   0.136E+01 -.309E+00 0.799E+01   -.573E-04 0.628E-04 0.195E-03
 -----------------------------------------------------------------------------------------------
   -.136E+03 -.261E+02 0.103E+03   0.753E-12 -.114E-12 0.388E-11   0.137E+03 0.262E+02 -.103E+03   -.404E-03 0.530E-03 0.201E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.24931      1.24609      9.03854         0.019767      0.077081      0.060503
      3.64319      1.18663      7.19093        -0.078579     -0.052840     -0.082480
      2.94367      0.85246     14.25537        -0.037382     -0.044812     -0.061066
      0.98016      3.85214      3.50165        -0.002768     -0.024556     -0.035894
      0.91191      3.70066     10.83196        -0.039052      0.523196     -0.574679
      3.42637      3.59238      5.35134        -0.006340      0.013628     -0.089408
      3.36555      3.36389     12.56310        -0.000499      0.005477      0.100683
      1.25716      6.12920      8.94385        -0.105405     -0.222891      0.223724
      3.70061      6.06168      7.17946        -0.040563     -0.000867      0.034002
      3.26420      5.73472     14.51528        -0.068221     -0.033601     -0.115332
      1.10768      8.70983      3.42919        -0.002324     -0.006614     -0.046924
      0.86185      8.51466     10.85531         0.435828     -0.203674     -0.013553
      3.50580      8.47334      5.34819        -0.024874     -0.026763     -0.092897
      3.37951      8.15919     12.63861         0.013025      0.006182      0.033840
      6.08976      1.66641      9.05526         0.027433     -0.053161     -0.231659
      8.47391      0.94253      7.21552         0.074284     -0.036542     -0.118491
      7.93322      1.18281     14.44844         0.044622      0.011754      0.006375
      5.81565      3.57445      3.47499         0.049642     -0.007930     -0.020947
      5.84833      4.11701     10.79491        -0.264894      0.858715     -0.205764
      8.25403      3.36542      5.37144         0.011556      0.062378     -0.096594
      8.17549      3.43786     12.55465         0.021659      0.003235     -0.020763
      6.16166      6.59339      9.01815        -0.056161     -0.081181      0.097755
      8.53625      5.87040      7.14229         0.061603      0.020728      0.013394
      7.98256      6.39100     15.22545        -0.039106     -0.054883     -0.059553
      5.88685      8.45173      3.45303         0.041125      0.001618     -0.008925
      5.75108      8.99104     10.84739         0.354770     -0.651848      0.573758
      8.35242      8.26439      5.29994         0.009110      0.012800     -0.119382
      8.20644      8.33884     12.75470         0.012536      0.090272     -0.055328
      9.40760      3.76464     15.25360         0.083196     -0.101419     -0.029023
      5.28921      2.09143     15.18272        -0.034847     -0.086073     -0.109342
      5.57586      4.97177     16.28394        -0.827552      0.336336     -0.500183
      0.69799      0.14651      2.41642        -0.012690     -0.016995      0.023026
      0.79461      0.27824     10.26788        -0.114168     -0.011873     -0.030350
      2.93808      2.34424      6.28344         0.006488      0.005980      0.038363
      2.91773      1.81147     12.92880        -0.025620      0.023293     -0.040551
      1.50512      2.61629      2.51596         0.002517      0.038729      0.013465
      1.52236      2.69321      9.71735        -0.028728     -0.163072     -0.066392
      4.07524      4.76882      6.27120         0.021239     -0.068337     -0.004252
      3.51062      4.23891     13.94306         0.015331     -0.011897     -0.075642
      4.53334      3.00847      4.30796         0.031559     -0.021372      0.014058
      4.37021      3.65170     11.25589        -0.493419     -0.664638      1.196957
      2.17067      4.24195      4.54961        -0.036989      0.020249      0.022432
      1.93898      3.96571     12.02526         0.013882      0.011372     -0.000630
      2.60550      0.68284      8.34240         0.022855     -0.004693     -0.012182
      1.47307      0.67829     14.93338        -0.018016      0.009830      0.000978
      0.13701      1.40821      7.86991        -0.034672      0.026030     -0.020058
      8.73505      2.24129     15.42820        -0.015568      0.026443      0.021873
      0.49536      5.06854      2.56549        -0.006136     -0.018217      0.026097
      0.69133      5.13438     10.09884        -0.286942      0.168611     -0.473511
      3.00486      7.23003      6.27931        -0.013060      0.048151     -0.004089
      3.73368      6.70616     13.27225         0.107009      0.036109      0.010852
      1.61609      7.42942      2.49391         0.004223      0.005025      0.025300
      1.40408      7.58213      9.65039        -0.041596      0.129570      0.029413
      4.11017      9.66701      6.28089         0.020353     -0.023289      0.027395
      3.67171      9.20589     13.84945         0.003778     -0.024207     -0.036450
      4.64460      7.88531      4.34328         0.011598      0.003429      0.036187
      4.28641      8.47814     11.32577         0.107059     -0.105646      0.060350
      2.27596      9.10900      4.49739        -0.011915      0.024287      0.037847
      1.82922      8.39642     12.16902         0.066968     -0.104009      0.007305
      2.70045      5.62431      8.39224         0.064608      0.019287     -0.066007
      0.28041      6.25708      7.65577        -0.013419      0.062815     -0.077003
      8.96605      5.21995     15.92311         0.046410      0.025122      0.060658
      5.43753      9.62382      2.44379         0.010854     -0.012295      0.016227
      5.60880      0.78033     10.33861         0.070732     -0.056245      0.252456
      7.96584      1.89758      6.00423        -0.026018      0.022518      0.043816
      7.65482      1.95569     13.02840         0.007997      0.038790     -0.016324
      6.33914      2.30596      2.53196        -0.011582      0.025055      0.009462
      6.42018      3.16217      9.60558         0.083492     -0.051118      0.203367
      8.56655      4.33340      6.63840        -0.011538     -0.086457     -0.028938
      9.00550      4.16908     13.72438         0.031141     -0.000336     -0.008788
      9.50238      3.20729      4.35038         0.048867     -0.033009      0.005988
      9.22310      3.17975     11.40751         1.080345     -0.324617     -1.709929
      6.98005      3.94776      4.55312        -0.041331      0.011907      0.017856
      6.88341      4.24194     12.04921        -0.002198      0.002895     -0.007576
      7.39455      0.94838      8.42524        -0.094019      0.025779      0.086637
      6.50499      0.95503     15.23722         0.051369     -0.077397     -0.017475
      4.95317      1.81032      7.91203         0.079850      0.017232      0.095163
      3.83124      1.46168     15.49966         0.006128      0.032770      0.024914
      5.40081      4.76328      2.47208        -0.007284     -0.003690     -0.005427
      5.72889      5.64051     10.25825        -0.193866      0.057378     -0.327734
      8.05086      6.77733      5.88571        -0.033332      0.038815      0.009981
      8.20473      6.99927     13.70241         0.090459     -0.049914      0.022287
      6.37924      7.16884      2.51406         0.011077      0.018531      0.017371
      6.31915      8.09314      9.62248        -0.006334      0.125578     -0.045562
      8.66875      9.20291      6.59193         0.011277     -0.021602      0.024880
      8.64651      9.53351     13.90588         0.001530     -0.000517      0.005061
      9.59971      8.13111      4.27945         0.060193     -0.028185      0.023922
      9.12757      8.07245     11.38136        -0.678567      0.443643      1.614502
      7.08244      8.86113      4.48485        -0.050072      0.037650      0.004151
      6.75886      8.82726     12.16101         0.010430     -0.005515     -0.000572
      7.56425      6.05952      8.42406        -0.024302     -0.006684      0.001958
      6.54227      5.63480     15.15553         0.090584     -0.062242     -0.199344
      5.06937      6.63853      7.82524         0.013015      0.020845     -0.040243
      4.11770      5.71083     15.93936         0.547695     -0.234304      0.169703
      5.53864      3.34647     16.16137         0.163535     -0.061221      0.007253
      5.26148      2.56630     13.60178        -0.005181     -0.070098     -0.099682
      8.06407      7.56829     16.35609         0.024953     -0.021241      0.029702
      1.18535      3.56991     15.78375        -0.027056     -0.046518     -0.012381
      1.75508      6.27182     14.80608        -0.039262      0.138076      0.023658
      6.09267      5.24332     17.80865        -0.197890      0.305095      0.156431
      3.69852      6.64437     18.62454         0.705176     -0.360250      0.175373
      1.00570      1.09031      2.51267         0.003266     -0.016538     -0.014085
      1.94674      2.90037      1.69924         0.007545     -0.015770     -0.005945
      0.93543      5.96285      2.56643         0.010435      0.011470     -0.012497
      2.04724      7.67811      1.65985         0.000360     -0.016777      0.001062
      5.77267      0.81621      2.53088         0.002848     -0.015708     -0.028553
      6.71537      2.57148      1.67677         0.000133     -0.012472      0.002330
      5.77530      5.68547      2.53725         0.013394      0.018553     -0.012011
      6.76885      7.42156      1.66092         0.003703     -0.019704      0.003205
      5.99908      2.19189     13.07121         0.018238     -0.030842     -0.050834
      0.79002      0.12151     14.51205        -0.029626     -0.015783     -0.009385
      7.47967      8.33922     16.27293        -0.014125      0.011807     -0.006713
      1.46306      2.63133     15.83339        -0.009032      0.035825     -0.004029
      1.23590      5.95018     15.56056         0.107049     -0.080115      0.195324
      7.05242      5.20226     17.95853        -0.039517      0.084928      0.067902
      4.56089      6.14553     18.70965        -0.887025      0.585689     -0.077084
      3.55781      6.66955     17.65611         0.036964     -0.053493      0.227884
 -----------------------------------------------------------------------------------
    total drift:                                0.072731      0.097857      0.027428


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -847.0218369729 eV

  energy  without entropy=     -847.0334328212  energy(sigma->0) =     -847.02570226
 


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




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



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   0.987   0.504   2.123
    4        0.627   0.982   0.503   2.113
    5        0.624   0.996   0.530   2.150
    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   0.964   0.490   2.075
   11        0.627   0.983   0.505   2.115
   12        0.619   0.980   0.514   2.114
   13        0.619   0.975   0.508   2.102
   14        0.621   0.977   0.508   2.106
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.620   0.952   0.477   2.050
   18        0.629   0.982   0.501   2.112
   19        0.622   0.986   0.518   2.127
   20        0.617   0.981   0.519   2.118
   21        0.636   1.031   0.557   2.225
   22        0.619   0.988   0.526   2.134
   23        0.621   0.989   0.524   2.133
   24        0.619   0.947   0.471   2.038
   25        0.629   0.982   0.500   2.112
   26        0.616   0.966   0.501   2.083
   27        0.617   0.981   0.518   2.116
   28        0.602   0.902   0.441   1.944
   29        0.624   0.958   0.476   2.058
   30        0.629   0.983   0.499   2.111
   31        0.623   0.966   0.488   2.077
   32        1.239   2.972   0.009   4.220
   33        1.232   2.999   0.005   4.236
   34        1.235   2.987   0.006   4.228
   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   4.242
   40        1.235   2.990   0.006   4.230
   41        1.234   2.978   0.005   4.216
   42        1.234   2.991   0.005   4.230
   43        1.238   3.005   0.006   4.249
   44        1.235   2.991   0.006   4.232
   45        1.239   2.971   0.010   4.220
   46        1.230   3.004   0.005   4.240
   47        1.236   2.960   0.006   4.202
   48        1.239   2.972   0.009   4.220
   49        1.232   3.001   0.005   4.238
   50        1.235   2.988   0.006   4.228
   51        1.234   2.986   0.005   4.225
   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   2.989   0.007   4.236
   56        1.235   2.991   0.006   4.231
   57        1.233   2.997   0.005   4.235
   58        1.234   2.992   0.005   4.231
   59        1.233   2.990   0.005   4.228
   60        1.236   2.989   0.006   4.231
   61        1.233   3.001   0.005   4.239
   62        1.241   2.951   0.006   4.198
   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   2.956   0.007   4.203
   77        1.231   3.005   0.005   4.241
   78        1.244   2.971   0.008   4.223
   79        1.239   2.972   0.009   4.220
   80        1.234   3.001   0.005   4.241
   81        1.235   2.994   0.006   4.235
   82        1.230   2.976   0.005   4.210
   83        1.238   2.973   0.010   4.220
   84        1.234   2.998   0.006   4.237
   85        1.232   2.999   0.005   4.236
   86        1.234   2.950   0.005   4.188
   87        1.229   3.009   0.004   4.242
   88        1.238   2.961   0.006   4.205
   89        1.233   2.995   0.005   4.233
   90        1.229   2.979   0.004   4.213
   91        1.231   3.008   0.005   4.244
   92        1.240   2.989   0.006   4.235
   93        1.231   3.007   0.005   4.242
   94        1.237   2.959   0.006   4.202
   95        1.233   2.999   0.005   4.237
   96        1.245   2.986   0.010   4.241
   97        1.243   2.957   0.011   4.211
   98        1.245   2.957   0.011   4.213
   99        1.241   2.968   0.010   4.220
  100        1.239   2.969   0.010   4.218
  101        1.250   2.922   0.014   4.186
  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   0.158
  115        0.151   0.006   0.000   0.157
  116        0.148   0.005   0.000   0.154
  117        0.155   0.006   0.000   0.161
--------------------------------------------------
tot         108.12  239.32   16.12  363.57
 

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

   base      :      30000. kBytes
   nonlr-proj:      12074. kBytes
   fftplans  :      26030. kBytes
   grid      :      58576. kBytes
   one-center:        359. kBytes
   wavefun   :     299101. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1087.439
                            User time (sec):      902.675
                          System time (sec):      184.765
                         Elapsed time (sec):     1088.857
  
                   Maximum memory used (kb):      943240.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       305400
                          Major page faults:            0
                 Voluntary context switches:        23752