./iterations/neb0_image02_iter8_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)

Status: running
 vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex                        
  
 MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
 com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
 6685
 
 This VASP executable licensed from Materials Design, Inc.
 
 executed on                        Lin64 date 2025.06.30  21:52:35
 running on    3 total cores
 distrk:  each k-point on    3 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    3 groups


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


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

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

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

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

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

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

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

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


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


 ion  position               nearest neighbor table
   1  0.128  0.128  0.386-  46 1.62  37 1.62  44 1.63  33 1.63
   2  0.374  0.122  0.307-  77 1.62  54 1.63  44 1.63  34 1.63
   3  0.303  0.088  0.609-  55 1.62  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 1.59  37 1.62  49 1.63  72 1.63
   6  0.352  0.369  0.228-  42 1.63  38 1.63  40 1.63  34 1.63
   7  0.345  0.345  0.536-  39 1.63  43 1.64  35 1.66  41 1.68
   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  0.328  0.590  0.618-  39 1.62  51 1.65  99 1.65  94 1.69
  11  0.114  0.894  0.146-  32 1.61  87 1.62  58 1.63  52 1.67
  12  0.088  0.874  0.463-  53 1.62  33 1.62  88 1.63  59 1.63
  13  0.360  0.870  0.228-  58 1.62  56 1.63  54 1.63  50 1.63
  14  0.346  0.839  0.539-  51 1.62  57 1.62  55 1.63  59 1.63
  15  0.625  0.171  0.387-  75 1.62  77 1.62  68 1.63  64 1.63
  16  0.870  0.097  0.308-  46 1.62  75 1.62  85 1.62  65 1.62
  17  0.814  0.121  0.617-  66 1.64  76 1.65  47 1.65  86 1.66
  18  0.597  0.367  0.148-  79 1.61  73 1.63  40 1.63  67 1.67
  19  0.600  0.423  0.461-  41 1.62  80 1.62  68 1.63  74 1.63
  20  0.847  0.345  0.229-  71 1.62  73 1.62  65 1.62  69 1.62
  21  0.839  0.352  0.536-  72 1.58  74 1.60  70 1.61  66 1.64
  22  0.632  0.677  0.385-  91 1.61  93 1.62  80 1.62  84 1.62
  23  0.876  0.602  0.305-  69 1.62  91 1.62  61 1.62  81 1.62
  24  0.817  0.656  0.650-  92 1.62  97 1.64  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  0.855  0.545-  90 1.64  82 1.65  88 1.68  86 1.72
  29  0.965  0.386  0.651-  98 1.62  70 1.63  62 1.66  47 1.67
  30  0.543  0.216  0.648-  95 1.61  78 1.62  96 1.65  76 1.67
  31  0.566  0.513  0.695-  92 1.62  95 1.66  94 1.67 100 1.70
  32  0.072  0.015  0.103- 102 1.00  11 1.61
  33  0.082  0.029  0.438-  12 1.62   1 1.63
  34  0.302  0.241  0.268-   2 1.63   6 1.63
  35  0.299  0.186  0.552-   3 1.64   7 1.66
  36  0.154  0.268  0.107- 103 0.97   4 1.67
  37  0.156  0.276  0.415-   1 1.62   5 1.62
  38  0.418  0.489  0.268-   9 1.62   6 1.63
  39  0.359  0.436  0.594-  10 1.62   7 1.63
  40  0.465  0.309  0.184-   6 1.63  18 1.63
  41  0.448  0.375  0.480-  19 1.62   7 1.68
  42  0.223  0.435  0.194-   6 1.63   4 1.63
  43  0.199  0.407  0.513-   5 1.59   7 1.64
  44  0.267  0.070  0.356-   1 1.63   2 1.63
  45  0.152  0.069  0.638- 111 0.98   3 1.63
  46  0.014  0.145  0.336-  16 1.62   1 1.62
  47  0.897  0.229  0.659-  17 1.65  29 1.67
  48  0.051  0.520  0.110- 104 1.00   4 1.61
  49  0.071  0.527  0.431-   5 1.63   8 1.63
  50  0.308  0.742  0.268-   9 1.63  13 1.63
  51  0.379  0.688  0.564-  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-  14 1.62  26 1.62
  58  0.234  0.935  0.192-  13 1.62  11 1.63
  59  0.187  0.863  0.519-  12 1.63  14 1.63
  60  0.277  0.577  0.358-   8 1.63   9 1.63
  61  0.029  0.642  0.327-  23 1.62   8 1.62
  62  0.919  0.535  0.679-  29 1.66  24 1.68
  63  0.558  0.988  0.104- 106 1.00  25 1.61
  64  0.576  0.080  0.441-  26 1.62  15 1.63
  65  0.817  0.195  0.256-  16 1.62  20 1.62
  66  0.785  0.200  0.556-  21 1.64  17 1.64
  67  0.651  0.237  0.108- 107 0.97  18 1.67
  68  0.659  0.325  0.410-  15 1.63  19 1.63
  69  0.879  0.445  0.283-  23 1.62  20 1.62
  70  0.924  0.427  0.586-  21 1.61  29 1.63
  71  0.975  0.329  0.186-  20 1.62   4 1.62
  72  0.947  0.326  0.487-  21 1.58   5 1.63
  73  0.716  0.405  0.194-  20 1.62  18 1.63
  74  0.706  0.435  0.514-  21 1.60  19 1.63
  75  0.759  0.097  0.360-  15 1.62  16 1.62
  76  0.668  0.099  0.651-  17 1.65  30 1.67
  77  0.508  0.186  0.338-  15 1.62   2 1.62
  78  0.394  0.152  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  0.840  0.717  0.585-  28 1.65  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 1.68
  89  0.727  0.909  0.191-  27 1.62  25 1.63
  90  0.693  0.906  0.519-  28 1.64  26 1.66
  91  0.776  0.622  0.360-  22 1.61  23 1.62
  92  0.669  0.580  0.649-  31 1.62  24 1.62
  93  0.520  0.681  0.334-  22 1.62   9 1.62
  94  0.418  0.591  0.679-  31 1.67  10 1.69
  95  0.570  0.343  0.691-  30 1.61  31 1.66
  96  0.540  0.264  0.581- 110 0.98  30 1.65
  97  0.827  0.777  0.698- 112 0.97  24 1.64
  98  0.121  0.367  0.674- 113 0.98  29 1.62
  99  0.170  0.643  0.629- 114 0.98  10 1.65
 100  0.631  0.532  0.762- 115 1.01  31 1.70
 101  0.371  0.687  0.792- 117 0.93 116 1.13
 102  0.103  0.112  0.107-  32 1.00
 103  0.200  0.298  0.073-  36 0.97
 104  0.096  0.612  0.110-  48 1.00
 105  0.210  0.788  0.071-  52 0.97
 106  0.592  0.084  0.108-  63 1.00
 107  0.689  0.264  0.072-  67 0.97
 108  0.593  0.583  0.108-  79 1.00
 109  0.695  0.762  0.071-  83 0.97
 110  0.615  0.225  0.558-  96 0.98
 111  0.082  0.012  0.620-  45 0.98
 112  0.767  0.855  0.694-  97 0.97
 113  0.150  0.271  0.676-  98 0.98
 114  0.127  0.610  0.664-  99 0.98
 115  0.731  0.534  0.772- 100 1.01
 116  0.469  0.631  0.804- 101 1.13
 117  0.345  0.696  0.754- 101 0.93
 
  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
     0.302964960  0.087974660  0.608729680
     0.100588280  0.395321690  0.149466450
     0.093584120  0.379775790  0.462357350
     0.351627540  0.368663690  0.228419640
     0.345034140  0.345324480  0.536241750
     0.129014380  0.629002680  0.381764090
     0.379771060  0.622072670  0.306452210
     0.328351920  0.590004890  0.617507740
     0.113674940  0.893836370  0.146373460
     0.088446230  0.873807900  0.463354090
     0.359778970  0.869567420  0.228284980
     0.345908890  0.838983670  0.539110860
     0.624954360  0.171013630  0.386519890
     0.869625200  0.096726550  0.307991330
     0.814333110  0.120980760  0.616715440
     0.596824860  0.366824000  0.148328510
     0.600177920  0.422503420  0.460775710
     0.847060570  0.345371980  0.229277340
     0.838864330  0.352489140  0.535880760
     0.632333060  0.676639460  0.384935890
     0.876022650  0.602443330  0.304865390
     0.817284420  0.655552280  0.650266470
     0.604131450  0.867349610  0.147390900
     0.590198110  0.922695630  0.463016180
     0.857158160  0.848123600  0.226225730
     0.841652260  0.855010370  0.544521420
     0.965104950  0.385923100  0.651105980
     0.543480880  0.216121940  0.648443480
     0.565504840  0.512737530  0.694748590
     0.071630900  0.015035030  0.103143590
     0.081545470  0.028553750  0.438279890
     0.301517090  0.240574990  0.268205930
     0.298816450  0.186192230  0.552040210
     0.154460790  0.268494270  0.107392780
     0.156230530  0.276387880  0.414780930
     0.418217110  0.489394400  0.267683350
     0.359072380  0.435903170  0.594447840
     0.465228860  0.308741110  0.183883260
     0.448488080  0.374751720  0.480452550
     0.222762120  0.435325040  0.194198260
     0.198809080  0.407129220  0.513146840
     0.267386660  0.070075480  0.356091680
     0.152174790  0.068752440  0.637807840
     0.014060210  0.144516440  0.335923740
     0.897421980  0.229025280  0.658537450
     0.050835280  0.520153610  0.109506800
     0.070946690  0.526909560  0.431064390
     0.308369970  0.741974180  0.268029470
     0.378859680  0.687857720  0.564083150
     0.165848960  0.762435580  0.106451320
     0.144091950  0.778107870  0.411922460
     0.421801500  0.992065710  0.268097030
     0.377151340  0.944895620  0.591192680
     0.476646580  0.809220990  0.185390860
     0.439887790  0.870059420  0.483435260
     0.233567780  0.934800750  0.191968920
     0.186977580  0.862858630  0.519420890
     0.277130490  0.577188220  0.358219160
     0.028776840  0.642126010  0.326783080
     0.918535590  0.535120760  0.679468850
     0.558020050  0.987633710  0.104312280
     0.575597370  0.080080930  0.441298820
     0.817485420  0.194736880  0.256287820
     0.785278780  0.200487330  0.556157370
     0.650547020  0.236646640  0.108075400
     0.658864220  0.324513710  0.410010080
     0.879132240  0.444710860  0.283357100
     0.924266960  0.426914000  0.585797420
     0.975171350  0.329144490  0.185693880
     0.946510770  0.326317920  0.486924250
     0.716320310  0.405134160  0.194347980
     0.706133450  0.435042480  0.514381520
     0.758857240  0.097326340  0.359627710
     0.667800370  0.098974240  0.650624230
     0.508313220  0.185781620  0.337721450
     0.393707170  0.152176110  0.661780290
     0.554252460  0.488826760  0.105519570
     0.587921280  0.578851370  0.437868720
     0.826210130  0.695515520  0.251228870
     0.839681390  0.717251860  0.585119890
     0.654662910  0.735694320  0.107311550
     0.648495940  0.830549300  0.410731260
     0.889620620  0.944438600  0.281373530
     0.886875690  0.977609370  0.593675450
     0.985159100  0.834446620  0.182666500
     0.936706760  0.828426050  0.485808030
     0.726827210  0.909363450  0.191433660
     0.693386660  0.905680910  0.519067510
     0.776272950  0.621851440  0.359577360
     0.668972470  0.580431580  0.648672280
     0.520238550  0.681272050  0.334016810
     0.418026330  0.591298180  0.679288250
     0.570221000  0.343119850  0.690931720
     0.539800130  0.263782760  0.580904770
     0.827489500  0.777018240  0.698236810
     0.120838540  0.366938590  0.674142310
     0.169947850  0.642953170  0.628930850
     0.630739670  0.531997890  0.761605820
     0.371132350  0.686566410  0.791947180
     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
     0.614964940  0.224550690  0.558168110
     0.082066510  0.012004550  0.619568850
     0.766555610  0.855365920  0.694251740
     0.149988490  0.270927820  0.676151650
     0.127184570  0.610217850  0.664087630
     0.730768110  0.533893820  0.772172590
     0.468781560  0.630868030  0.803585810
     0.344919520  0.696110220  0.753775440

  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
   0.30296496  0.08797466  0.60872968
   0.10058828  0.39532169  0.14946645
   0.09358412  0.37977579  0.46235735
   0.35162754  0.36866369  0.22841964
   0.34503414  0.34532448  0.53624175
   0.12901438  0.62900268  0.38176409
   0.37977106  0.62207267  0.30645221
   0.32835192  0.59000489  0.61750774
   0.11367494  0.89383637  0.14637346
   0.08844623  0.87380790  0.46335409
   0.35977897  0.86956742  0.22828498
   0.34590889  0.83898367  0.53911086
   0.62495436  0.17101363  0.38651989
   0.86962520  0.09672655  0.30799133
   0.81433311  0.12098076  0.61671544
   0.59682486  0.36682400  0.14832851
   0.60017792  0.42250342  0.46077571
   0.84706057  0.34537198  0.22927734
   0.83886433  0.35248914  0.53588076
   0.63233306  0.67663946  0.38493589
   0.87602265  0.60244333  0.30486539
   0.81728442  0.65555228  0.65026647
   0.60413145  0.86734961  0.14739090
   0.59019811  0.92269563  0.46301618
   0.85715816  0.84812360  0.22622573
   0.84165226  0.85501037  0.54452142
   0.96510495  0.38592310  0.65110598
   0.54348088  0.21612194  0.64844348
   0.56550484  0.51273753  0.69474859
   0.07163090  0.01503503  0.10314359
   0.08154547  0.02855375  0.43827989
   0.30151709  0.24057499  0.26820593
   0.29881645  0.18619223  0.55204021
   0.15446079  0.26849427  0.10739278
   0.15623053  0.27638788  0.41478093
   0.41821711  0.48939440  0.26768335
   0.35907238  0.43590317  0.59444784
   0.46522886  0.30874111  0.18388326
   0.44848808  0.37475172  0.48045255
   0.22276212  0.43532504  0.19419826
   0.19880908  0.40712922  0.51314684
   0.26738666  0.07007548  0.35609168
   0.15217479  0.06875244  0.63780784
   0.01406021  0.14451644  0.33592374
   0.89742198  0.22902528  0.65853745
   0.05083528  0.52015361  0.10950680
   0.07094669  0.52690956  0.43106439
   0.30836997  0.74197418  0.26802947
   0.37885968  0.68785772  0.56408315
   0.16584896  0.76243558  0.10645132
   0.14409195  0.77810787  0.41192246
   0.42180150  0.99206571  0.26809703
   0.37715134  0.94489562  0.59119268
   0.47664658  0.80922099  0.18539086
   0.43988779  0.87005942  0.48343526
   0.23356778  0.93480075  0.19196892
   0.18697758  0.86285863  0.51942089
   0.27713049  0.57718822  0.35821916
   0.02877684  0.64212601  0.32678308
   0.91853559  0.53512076  0.67946885
   0.55802005  0.98763371  0.10431228
   0.57559737  0.08008093  0.44129882
   0.81748542  0.19473688  0.25628782
   0.78527878  0.20048733  0.55615737
   0.65054702  0.23664664  0.10807540
   0.65886422  0.32451371  0.41001008
   0.87913224  0.44471086  0.28335710
   0.92426696  0.42691400  0.58579742
   0.97517135  0.32914449  0.18569388
   0.94651077  0.32631792  0.48692425
   0.71632031  0.40513416  0.19434798
   0.70613345  0.43504248  0.51438152
   0.75885724  0.09732634  0.35962771
   0.66780037  0.09897424  0.65062423
   0.50831322  0.18578162  0.33772145
   0.39370717  0.15217611  0.66178029
   0.55425246  0.48882676  0.10551957
   0.58792128  0.57885137  0.43786872
   0.82621013  0.69551552  0.25122887
   0.83968139  0.71725186  0.58511989
   0.65466291  0.73569432  0.10731155
   0.64849594  0.83054930  0.41073126
   0.88962062  0.94443860  0.28137353
   0.88687569  0.97760937  0.59367545
   0.98515910  0.83444662  0.18266650
   0.93670676  0.82842605  0.48580803
   0.72682721  0.90936345  0.19143366
   0.69338666  0.90568091  0.51906751
   0.77627295  0.62185144  0.35957736
   0.66897247  0.58043158  0.64867228
   0.52023855  0.68127205  0.33401681
   0.41802633  0.59129818  0.67928825
   0.57022100  0.34311985  0.69093172
   0.53980013  0.26378276  0.58090477
   0.82748950  0.77701824  0.69823681
   0.12083854  0.36693859  0.67414231
   0.16994785  0.64295317  0.62893085
   0.63073967  0.53199789  0.76160582
   0.37113235  0.68656641  0.79194718
   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
   0.61496494  0.22455069  0.55816811
   0.08206651  0.01200455  0.61956885
   0.76655561  0.85536592  0.69425174
   0.14998849  0.27092782  0.67615165
   0.12718457  0.61021785  0.66408763
   0.73076811  0.53389382  0.77217259
   0.46878156  0.63086803  0.80358581
   0.34491952  0.69611022  0.75377544
 
 position of ions in cartesian coordinates  (Angst):
   1.24931020  1.24608630  9.03853857
   3.64318902  1.18663182  7.19093193
   2.95218752  0.85725324 14.26112415
   0.98016439  3.85214105  3.50165216
   0.91191361  3.70065683 10.83196004
   3.42637127  3.59237697  5.35134223
   3.36212307  3.36495224 12.56290012
   1.25715740  6.12920339  8.94384694
   3.70061074  6.06167516  7.17946431
   3.19956618  5.74919645 14.46677373
   1.10768499  8.70982762  3.42919058
   0.86184837  8.51466380 10.85531135
   3.50580141  8.47334320  5.34818746
   3.37064692  8.17532536 12.63011671
   6.08975527  1.66641154  9.05526430
   8.47390623  0.94253446  7.21552232
   7.93512241  1.17887524 14.44821198
   5.81565242  3.57445044  3.47499287
   5.84832571  4.11700853 10.79490589
   8.25402925  3.36541509  5.37143615
   8.17416247  3.43476698 12.55444296
   6.16165568  6.59339142  9.01815485
   8.53624503  5.87040059  7.14228880
   7.96388092  6.38791119 15.23423477
   5.88685017  8.45173215  3.45302684
   5.75107925  8.99104148 10.84739490
   8.35242340  8.26438776  5.29994401
   8.20132895  8.33149465 12.75687358
   9.40429147  3.76055818 15.25390255
   5.29585161  2.10596134 15.19152635
   5.51046012  4.99627857 16.27634765
   0.69799441  0.14650614  2.41641502
   0.79460515  0.27823688 10.26788101
   2.93807901  2.34423969  6.28344270
   2.91176311  1.81431667 12.93302139
   1.50511537  2.61629409  2.51596368
   1.52236028  2.69321195  9.71735490
   4.07524135  4.76881564  6.27119987
   3.49891617  4.24757998 13.92653377
   4.53333889  3.00847217  4.30795817
   4.37021137  3.65170068 11.25588860
   2.17066538  4.24194649  4.54961469
   1.93725929  3.96719740 12.02183996
   2.60550118  0.68283790  8.34240193
   1.48283985  0.66994578 14.94235798
   0.13700719  1.40821444  7.86991389
   8.74476695  2.23169562 15.42800465
   0.49535524  5.06854322  2.56549027
   0.69132725  5.13437536 10.09883859
   3.00485567  7.23003384  6.27930865
   3.69172996  6.70270574 13.21515953
   1.61608534  7.42941627  2.49390746
   1.40407807  7.58213208  9.65038758
   4.11016879  9.66700574  6.28089143
   3.67508335  9.20736529 13.85027293
   4.64459680  7.88530828  4.34327774
   4.28640739  8.47813741 11.32576657
   2.27595919  9.10899764  4.49738643
   1.82196937  8.40797061 12.16882640
   2.70044818  5.62430672  8.39224385
   0.28041074  6.25708132  7.65576943
   8.95050472  5.21438792 15.91837879
   5.43752593  9.62381891  2.44379472
   5.60880496  0.78033421 10.33860754
   7.96583953  1.89757847  6.00422903
   7.65200772  1.95361270 13.02947689
   6.33913834  2.30596059  2.53195589
   6.42018380  3.16216543  9.60558495
   8.56654587  4.33340493  6.63839946
   9.00635302  4.15998663 13.72387450
   9.50238169  3.20728924  4.35037680
   9.22310383  3.17974623 11.40750551
   6.98005432  3.94775690  4.55312228
   6.88079030  4.23919314 12.05076565
   7.39454778  0.94837900  8.42524291
   6.50726050  0.96443667 15.24261626
   4.95316668  1.81031556  7.91203006
   3.83640865  1.48285271 15.50397686
   5.40081333  4.76328437  2.47207872
   5.72889309  5.64051298 10.25824825
   8.05085589  6.77732579  5.88570957
   8.18212416  6.98913164 13.70800154
   6.37924489  7.16884088  2.51406065
   6.31915196  8.09313815  9.62248053
   8.66874800  9.20291194  6.59192902
   8.64200052  9.52613854 13.90843847
   9.59970552  8.13111489  4.27945231
   9.12757042  8.07244853 11.38135507
   7.08243692  8.86112845  4.48484653
   6.75658150  8.82524460 12.16054752
   7.56425203  6.05951942  8.42406333
   6.51868182  5.65591105 15.19688660
   5.06937091  6.63853286  7.82523894
   4.07338233  5.76179868 15.91414775
   5.55641589  3.34346962 16.18692724
   5.25998520  2.57038362 13.60925106
   8.06332248  7.57151438 16.35806855
   1.17748940  3.57556704 15.79359031
   1.65602623  6.26514143 14.73439070
   6.14612918  5.18395768 17.84265744
   3.61643238  6.69012280 18.55348511
   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
   5.99241516  2.18809378 13.07658387
   0.79968233  0.11697618 14.51506076
   7.46956316  8.33495924 16.26470760
   1.46153584  2.64000737 15.84066449
   1.23932715  5.94615800 15.55803249
   7.12083831  5.20243223 18.09021234
   4.56795753  6.14737996 18.82615121
   3.36100618  6.78312074 17.65920980
 


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


 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   426146. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12080. 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         1349
 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) : 0.4226428E+04  (-0.2385749E+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  =     45872.94954515
  -Hartree energ DENC   =    -75987.66087921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.33747692
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =        -0.02663033
  eigenvalues    EBANDS =     -1931.23164237
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4226.42778655 eV

  energy without entropy =     4226.45441689  energy(sigma->0) =     4226.43666333


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




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



 eigenvalue-minimisations  :  3366
 total energy-change (2. order) :-0.4655851E+04  (-0.4555426E+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  =     45872.94954515
  -Hartree energ DENC   =    -75987.66087921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.33747692
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01360447
  eigenvalues    EBANDS =     -6587.12249820
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -429.42283447 eV

  energy without entropy =     -429.43643894  energy(sigma->0) =     -429.42736929


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5129322E+03  (-0.5107071E+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  =     45872.94954515
  -Hartree energ DENC   =    -75987.66087921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.33747692
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01160370
  eigenvalues    EBANDS =     -7100.05274349
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -942.35508052 eV

  energy without entropy =     -942.36668423  energy(sigma->0) =     -942.35894842


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




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



 eigenvalue-minimisations  :  3201
 total energy-change (2. order) :-0.1227616E+02  (-0.1223092E+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  =     45872.94954515
  -Hartree energ DENC   =    -75987.66087921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.33747692
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01160225
  eigenvalues    EBANDS =     -7112.32890620
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -954.63124468 eV

  energy without entropy =     -954.64284693  energy(sigma->0) =     -954.63511210


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.3990774E+00  (-0.3985525E+00)
 number of electron     559.9999735 magnetization 
 augmentation part       51.8798661 magnetization 

 Broyden mixing:
  rms(total) = 0.81177E+01    rms(broyden)= 0.81121E+01
  rms(prec ) = 0.84300E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45872.94954515
  -Hartree energ DENC   =    -75987.66087921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.33747692
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01160199
  eigenvalues    EBANDS =     -7112.72798329
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.03032204 eV

  energy without entropy =     -955.04192403  energy(sigma->0) =     -955.03418937


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) : 0.1081391E+03  (-0.4717361E+02)
 number of electron     559.9999785 magnetization 
 augmentation part       42.2192178 magnetization 

 Broyden mixing:
  rms(total) = 0.37593E+01    rms(broyden)= 0.37570E+01
  rms(prec ) = 0.37919E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1325
  1.1325

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45872.94954515
  -Hartree energ DENC   =    -77293.04947032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.27086052
  PAW double counting   =     45861.62895545   -45464.98874456
  entropy T*S    EENTRO =         0.01159582
  eigenvalues    EBANDS =     -5759.43112974
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.89121670 eV

  energy without entropy =     -846.90281252  energy(sigma->0) =     -846.89508197


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




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



 eigenvalue-minimisations  :  3552
 total energy-change (2. order) : 0.4497797E+00  (-0.1440195E+01)
 number of electron     559.9999787 magnetization 
 augmentation part       41.5487582 magnetization 

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

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2777
  1.2777  1.2777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45872.94954515
  -Hartree energ DENC   =    -77498.69137675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1810.25622644
  PAW double counting   =     65410.37761059   -65013.38092549
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5564.68128379
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.44143701 eV

  energy without entropy =     -846.45303286  energy(sigma->0) =     -846.44530230


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




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



 eigenvalue-minimisations  :  3174
 total energy-change (2. order) : 0.3280699E+00  (-0.9687946E-01)
 number of electron     559.9999786 magnetization 
 augmentation part       41.7612492 magnetization 

 Broyden mixing:
  rms(total) = 0.59402E+00    rms(broyden)= 0.59400E+00
  rms(prec ) = 0.61125E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5561
  1.0854  1.0854  2.4975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45872.94954515
  -Hartree energ DENC   =    -77595.26079316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1814.20516354
  PAW double counting   =     75418.49082645   -75021.55351842
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5471.67335753
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.11336712 eV

  energy without entropy =     -846.12496297  energy(sigma->0) =     -846.11723240


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) : 0.3950881E-01  (-0.4164838E-01)
 number of electron     559.9999786 magnetization 
 augmentation part       41.6852703 magnetization 

 Broyden mixing:
  rms(total) = 0.86021E-01    rms(broyden)= 0.85977E-01
  rms(prec ) = 0.96422E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4832
  2.5251  1.3484  1.0297  1.0297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45872.94954515
  -Hartree energ DENC   =    -77718.97826412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.08610846
  PAW double counting   =     83226.97321880   -82830.61175431
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5353.22147912
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.07385831 eV

  energy without entropy =     -846.08545416  energy(sigma->0) =     -846.07772360


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.6649740E-02  (-0.6480876E-02)
 number of electron     559.9999786 magnetization 
 augmentation part       41.6463857 magnetization 

 Broyden mixing:
  rms(total) = 0.60195E-01    rms(broyden)= 0.60168E-01
  rms(prec ) = 0.68392E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3819
  2.5583  1.6166  1.0148  1.0148  0.7047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45872.94954515
  -Hartree energ DENC   =    -77741.21175777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.61998058
  PAW double counting   =     82845.69945614   -82449.30487238
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5331.56162661
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.08050805 eV

  energy without entropy =     -846.09210390  energy(sigma->0) =     -846.08437334


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




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



 eigenvalue-minimisations  :  3138
 total energy-change (2. order) : 0.1991003E-04  (-0.6431429E-03)
 number of electron     559.9999786 magnetization 
 augmentation part       41.6579621 magnetization 

 Broyden mixing:
  rms(total) = 0.32687E-01    rms(broyden)= 0.32684E-01
  rms(prec ) = 0.41636E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4814
  2.5125  2.3107  1.0194  1.0194  1.0131  1.0131

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45872.94954515
  -Hartree energ DENC   =    -77752.83891848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.74187006
  PAW double counting   =     82610.58587420   -82214.10868034
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5320.13894557
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.08048814 eV

  energy without entropy =     -846.09208399  energy(sigma->0) =     -846.08435343


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) :-0.1311340E-02  (-0.6687564E-03)
 number of electron     559.9999786 magnetization 
 augmentation part       41.6586309 magnetization 

 Broyden mixing:
  rms(total) = 0.11321E-01    rms(broyden)= 0.11310E-01
  rms(prec ) = 0.20455E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5096
  2.9675  2.5177  1.1497  1.1497  0.9096  0.9363  0.9363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45872.94954515
  -Hartree energ DENC   =    -77770.45574366
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.88983893
  PAW double counting   =     82266.80289548   -81870.25498832
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5302.74211390
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.08179948 eV

  energy without entropy =     -846.09339533  energy(sigma->0) =     -846.08566477


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




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



 eigenvalue-minimisations  :  3147
 total energy-change (2. order) :-0.3223615E-02  (-0.4306363E-03)
 number of electron     559.9999786 magnetization 
 augmentation part       41.6629008 magnetization 

 Broyden mixing:
  rms(total) = 0.12907E-01    rms(broyden)= 0.12901E-01
  rms(prec ) = 0.17108E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4971
  3.1105  2.5398  1.1283  1.1283  1.1625  1.1625  0.8726  0.8726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45872.94954515
  -Hartree energ DENC   =    -77783.06585751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.96364526
  PAW double counting   =     82181.08251047   -81784.49264126
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5290.25099205
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.08502310 eV

  energy without entropy =     -846.09661895  energy(sigma->0) =     -846.08888838


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) :-0.3793252E-02  (-0.2385086E-03)
 number of electron     559.9999786 magnetization 
 augmentation part       41.6615563 magnetization 

 Broyden mixing:
  rms(total) = 0.88747E-02    rms(broyden)= 0.88672E-02
  rms(prec ) = 0.11833E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6136
  3.4725  2.3876  2.3876  1.1534  1.1534  0.8908  1.0288  1.0243  1.0243

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45872.94954515
  -Hartree energ DENC   =    -77790.48960935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.99146007
  PAW double counting   =     82230.84188381   -81834.25497332
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5282.85588955
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.08881635 eV

  energy without entropy =     -846.10041220  energy(sigma->0) =     -846.09268163


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




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



 eigenvalue-minimisations  :  3048
 total energy-change (2. order) :-0.4956407E-02  (-0.1242092E-03)
 number of electron     559.9999786 magnetization 
 augmentation part       41.6599220 magnetization 

 Broyden mixing:
  rms(total) = 0.38158E-02    rms(broyden)= 0.38097E-02
  rms(prec ) = 0.53696E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7293
  4.9523  2.7717  2.4843  1.0831  1.0831  1.0927  1.0927  0.8638  0.9344  0.9344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45872.94954515
  -Hartree energ DENC   =    -77799.64030444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.02462730
  PAW double counting   =     82328.51307279   -81931.93294676
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5273.73653363
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.09377276 eV

  energy without entropy =     -846.10536861  energy(sigma->0) =     -846.09763804


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




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



 eigenvalue-minimisations  :  3147
 total energy-change (2. order) :-0.1931413E-02  (-0.3987725E-04)
 number of electron     559.9999786 magnetization 
 augmentation part       41.6588879 magnetization 

 Broyden mixing:
  rms(total) = 0.36332E-02    rms(broyden)= 0.36319E-02
  rms(prec ) = 0.42562E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7010
  5.3180  2.8109  2.4636  1.0157  1.0157  1.0057  1.0057  1.1889  1.1398  0.8124
  0.9344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45872.94954515
  -Hartree energ DENC   =    -77803.49222731
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.02976921
  PAW double counting   =     82335.36981444   -81938.79288691
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5269.88848558
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.09570417 eV

  energy without entropy =     -846.10730002  energy(sigma->0) =     -846.09956945


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




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



 eigenvalue-minimisations  :  3093
 total energy-change (2. order) :-0.8608208E-03  (-0.1776516E-04)
 number of electron     559.9999786 magnetization 
 augmentation part       41.6590214 magnetization 

 Broyden mixing:
  rms(total) = 0.24601E-02    rms(broyden)= 0.24587E-02
  rms(prec ) = 0.29427E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7082
  5.6204  2.7748  2.4648  1.3250  1.3250  1.1545  1.0450  1.0450  0.8881  0.8881
  0.9839  0.9839

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45872.94954515
  -Hartree energ DENC   =    -77804.29403909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.02501175
  PAW double counting   =     82321.40444616   -81924.82807141
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5269.08222439
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.09656499 eV

  energy without entropy =     -846.10816084  energy(sigma->0) =     -846.10043027


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




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



 eigenvalue-minimisations  :  2355
 total energy-change (2. order) :-0.7005396E-03  (-0.2807823E-05)
 number of electron     559.9999786 magnetization 
 augmentation part       41.6593216 magnetization 

 Broyden mixing:
  rms(total) = 0.11990E-02    rms(broyden)= 0.11987E-02
  rms(prec ) = 0.16093E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8591
  6.9096  3.2229  2.5145  2.4314  0.9536  0.9536  1.1581  1.1581  0.8388  1.0410
  1.0410  0.9725  0.9725

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45872.94954515
  -Hartree energ DENC   =    -77805.00067371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.02228000
  PAW double counting   =     82311.63582996   -81915.05970749
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5268.37330627
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.09726553 eV

  energy without entropy =     -846.10886138  energy(sigma->0) =     -846.10113081


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




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



 eigenvalue-minimisations  :  2634
 total energy-change (2. order) :-0.5639557E-03  (-0.3718795E-05)
 number of electron     559.9999786 magnetization 
 augmentation part       41.6595734 magnetization 

 Broyden mixing:
  rms(total) = 0.70697E-03    rms(broyden)= 0.70638E-03
  rms(prec ) = 0.86331E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8557
  7.0786  3.3462  2.6065  2.4497  1.3001  1.3001  0.9766  0.9766  1.0217  1.0217
  0.8701  0.8701  1.0809  1.0809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45872.94954515
  -Hartree energ DENC   =    -77805.70739206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.01873902
  PAW double counting   =     82305.80910264   -81909.23400338
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5267.66258769
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.09782949 eV

  energy without entropy =     -846.10942534  energy(sigma->0) =     -846.10169477


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




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



 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.1091649E-03  (-0.3356869E-05)
 number of electron     559.9999786 magnetization 
 augmentation part       41.6593814 magnetization 

 Broyden mixing:
  rms(total) = 0.64717E-03    rms(broyden)= 0.64594E-03
  rms(prec ) = 0.72257E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8093
  7.3168  3.4848  2.7587  2.4699  1.2425  1.2425  0.9761  0.9761  1.1303  1.1303
  0.9478  0.9478  0.9160  0.8003  0.8003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45872.94954515
  -Hartree energ DENC   =    -77805.84896600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.02163665
  PAW double counting   =     82306.75720775   -81910.18163276
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5267.52449628
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.09793865 eV

  energy without entropy =     -846.10953450  energy(sigma->0) =     -846.10180393


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




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



 eigenvalue-minimisations  :  2022
 total energy-change (2. order) :-0.3142661E-04  (-0.3875100E-06)
 number of electron     559.9999786 magnetization 
 augmentation part       41.6595122 magnetization 

 Broyden mixing:
  rms(total) = 0.56659E-03    rms(broyden)= 0.56654E-03
  rms(prec ) = 0.61498E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7871
  7.2924  3.5944  2.7805  2.4411  1.3545  1.3183  1.3183  1.0369  1.0369  0.9368
  0.9368  0.8454  0.9811  0.9811  0.8695  0.8695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45872.94954515
  -Hartree energ DENC   =    -77805.88659930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.02115901
  PAW double counting   =     82305.86016085   -81909.28379885
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5267.48720378
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.09797008 eV

  energy without entropy =     -846.10956593  energy(sigma->0) =     -846.10183536


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




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



 eigenvalue-minimisations  :  2022
 total energy-change (2. order) :-0.1862362E-04  (-0.1615784E-06)
 number of electron     559.9999786 magnetization 
 augmentation part       41.6595118 magnetization 

 Broyden mixing:
  rms(total) = 0.31112E-03    rms(broyden)= 0.31104E-03
  rms(prec ) = 0.34892E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9004
  7.8793  4.6520  2.9100  2.5036  2.1519  1.0020  1.0020  0.9758  0.9758  1.2543
  1.2543  1.0718  0.9993  0.9993  0.9612  0.8575  0.8575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45872.94954515
  -Hartree energ DENC   =    -77805.91691901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.02188053
  PAW double counting   =     82307.35394284   -81910.77726260
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5267.45794245
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.09798870 eV

  energy without entropy =     -846.10958455  energy(sigma->0) =     -846.10185398


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




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



 eigenvalue-minimisations  :  2013
 total energy-change (2. order) :-0.1307959E-04  (-0.1719791E-06)
 number of electron     559.9999786 magnetization 
 augmentation part       41.6594958 magnetization 

 Broyden mixing:
  rms(total) = 0.11901E-03    rms(broyden)= 0.11882E-03
  rms(prec ) = 0.14103E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8912
  7.9747  4.7532  2.8939  2.4892  2.3338  1.3183  1.3183  1.0007  1.0007  1.0010
  1.0010  1.1840  1.0555  1.0555  1.0220  0.8983  0.8983  0.8425

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45872.94954515
  -Hartree energ DENC   =    -77805.98888271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.02250331
  PAW double counting   =     82307.83941414   -81911.26236827
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5267.38698023
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.09800178 eV

  energy without entropy =     -846.10959763  energy(sigma->0) =     -846.10186706


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




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



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.2617322E-05  (-0.7048373E-07)
 number of electron     559.9999786 magnetization 
 augmentation part       41.6594958 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45872.94954515
  -Hartree energ DENC   =    -77806.01235418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.02267955
  PAW double counting   =     82308.28677079   -81911.70979385
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5267.36361869
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.09800440 eV

  energy without entropy =     -846.10960025  energy(sigma->0) =     -846.10186968


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




 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 -90.3009       2 -90.2994       3 -90.2471       4 -89.9572       5 -90.0564
       6 -90.2227       7 -90.4256       8 -90.1802       9 -90.2419      10 -90.4013
      11 -89.9288      12 -90.4242      13 -90.2099      14 -90.3524      15 -90.4541
      16 -90.2797      17 -91.1567      18 -89.9730      19 -90.3923      20 -90.1939
      21 -90.4555      22 -90.2416      23 -90.1724      24 -90.6035      25 -89.9512
      26 -90.5790      27 -90.1877      28 -91.2025      29 -90.7545      30 -90.5805
      31 -90.7404      32 -75.4440      33 -76.2997      34 -76.1521      35 -76.0203
      36 -76.4592      37 -76.1163      38 -76.1446      39 -76.0025      40 -76.0643
      41 -76.2374      42 -76.0722      43 -75.7325      44 -76.1933      45 -76.2985
      46 -76.1924      47 -76.6993      48 -75.4740      49 -75.9693      50 -76.1039
      51 -76.2311      52 -76.4259      53 -76.2121      54 -76.1602      55 -76.2496
      56 -76.0517      57 -76.3432      58 -76.0515      59 -76.3754      60 -76.1190
      61 -76.0718      62 -76.4527      63 -75.4757      64 -76.5097      65 -76.1338
      66 -76.9161      67 -76.5134      68 -76.4270      69 -76.1175      70 -76.5758
      71 -76.0742      72 -76.3574      73 -76.0592      74 -76.5448      75 -76.2708
      76 -76.7381      77 -76.2891      78 -76.3720      79 -75.5032      80 -76.1108
      81 -76.0896      82 -76.5186      83 -76.4966      84 -76.2427      85 -76.1600
      86 -76.9273      87 -76.0498      88 -76.5244      89 -76.0412      90 -76.4885
      91 -76.1783      92 -76.2860      93 -76.1890      94 -76.3357      95 -76.5276
      96 -76.5581      97 -76.2535      98 -76.3852      99 -76.1518     100 -76.0447
     101 -74.5557     102 -38.9319     103 -40.6692     104 -38.9685     105 -40.6210
     106 -38.9485     107 -40.7192     108 -38.9788     109 -40.6999     110 -40.4844
     111 -40.3115     112 -40.5219     113 -40.2691     114 -40.1880     115 -40.0732
     116 -37.6733     117 -39.3292
 
 
 
 E-fermi :  -1.0634     XC(G=0):  -6.1552     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4249      2.00000
      2     -21.8713      2.00000
      3     -21.8525      2.00000
      4     -21.7050      2.00000
      5     -21.6273      2.00000
      6     -21.5854      2.00000
      7     -21.5583      2.00000
      8     -21.4780      2.00000
      9     -21.4247      2.00000
     10     -21.4122      2.00000
     11     -21.3920      2.00000
     12     -21.3534      2.00000
     13     -21.3103      2.00000
     14     -21.1860      2.00000
     15     -21.1261      2.00000
     16     -21.1112      2.00000
     17     -21.0899      2.00000
     18     -21.0834      2.00000
     19     -21.0165      2.00000
     20     -20.9587      2.00000
     21     -20.9485      2.00000
     22     -20.8802      2.00000
     23     -20.8499      2.00000
     24     -20.7870      2.00000
     25     -20.7569      2.00000
     26     -20.6677      2.00000
     27     -20.6387      2.00000
     28     -20.5623      2.00000
     29     -20.5346      2.00000
     30     -20.5024      2.00000
     31     -20.4199      2.00000
     32     -20.3804      2.00000
     33     -20.3493      2.00000
     34     -20.3373      2.00000
     35     -20.3179      2.00000
     36     -20.2808      2.00000
     37     -20.2516      2.00000
     38     -20.1791      2.00000
     39     -20.1560      2.00000
     40     -20.1554      2.00000
     41     -20.1399      2.00000
     42     -20.1299      2.00000
     43     -20.0895      2.00000
     44     -20.0670      2.00000
     45     -20.0260      2.00000
     46     -19.9948      2.00000
     47     -19.9776      2.00000
     48     -19.9605      2.00000
     49     -19.9488      2.00000
     50     -19.9384      2.00000
     51     -19.9062      2.00000
     52     -19.8866      2.00000
     53     -19.8789      2.00000
     54     -19.8550      2.00000
     55     -19.8468      2.00000
     56     -19.8155      2.00000
     57     -19.8087      2.00000
     58     -19.7833      2.00000
     59     -19.7656      2.00000
     60     -19.7393      2.00000
     61     -19.7317      2.00000
     62     -19.7118      2.00000
     63     -19.7000      2.00000
     64     -19.6854      2.00000
     65     -19.6629      2.00000
     66     -19.6588      2.00000
     67     -19.5834      2.00000
     68     -19.5521      2.00000
     69     -19.5283      2.00000
     70     -18.7590      2.00000
     71     -11.7179      2.00000
     72     -11.2871      2.00000
     73     -11.1669      2.00000
     74     -10.9453      2.00000
     75     -10.9354      2.00000
     76     -10.9027      2.00000
     77     -10.8689      2.00000
     78     -10.7794      2.00000
     79     -10.7747      2.00000
     80     -10.7304      2.00000
     81     -10.4910      2.00000
     82     -10.0752      2.00000
     83     -10.0120      2.00000
     84      -9.9779      2.00000
     85      -9.9725      2.00000
     86      -9.9448      2.00000
     87      -9.9343      2.00000
     88      -9.8622      2.00000
     89      -9.8539      2.00000
     90      -9.7031      2.00000
     91      -9.6586      2.00000
     92      -9.4862      2.00000
     93      -9.1304      2.00000
     94      -9.0646      2.00000
     95      -8.9561      2.00000
     96      -8.9278      2.00000
     97      -8.8622      2.00000
     98      -8.8187      2.00000
     99      -8.7699      2.00000
    100      -8.7341      2.00000
    101      -8.7150      2.00000
    102      -8.6006      2.00000
    103      -8.5605      2.00000
    104      -8.5109      2.00000
    105      -8.4339      2.00000
    106      -8.3395      2.00000
    107      -8.2912      2.00000
    108      -8.2442      2.00000
    109      -8.1475      2.00000
    110      -8.1220      2.00000
    111      -8.1074      2.00000
    112      -8.0453      2.00000
    113      -8.0245      2.00000
    114      -8.0005      2.00000
    115      -7.9834      2.00000
    116      -7.9564      2.00000
    117      -7.9496      2.00000
    118      -7.8989      2.00000
    119      -7.8938      2.00000
    120      -7.8905      2.00000
    121      -7.8570      2.00000
    122      -7.8273      2.00000
    123      -7.8022      2.00000
    124      -7.7840      2.00000
    125      -7.7327      2.00000
    126      -7.6945      2.00000
    127      -7.6827      2.00000
    128      -7.6322      2.00000
    129      -7.6027      2.00000
    130      -7.5523      2.00000
    131      -7.5414      2.00000
    132      -7.4842      2.00000
    133      -7.4782      2.00000
    134      -7.4491      2.00000
    135      -7.4270      2.00000
    136      -7.3790      2.00000
    137      -7.3752      2.00000
    138      -7.2815      2.00000
    139      -7.2146      2.00000
    140      -7.1114      2.00000
    141      -6.9206      2.00000
    142      -6.6482      2.00000
    143      -6.2259      2.00000
    144      -5.9941      2.00000
    145      -5.8657      2.00000
    146      -5.7908      2.00000
    147      -5.7576      2.00000
    148      -5.7031      2.00000
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    154      -5.5080      2.00000
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    162      -5.3535      2.00000
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    192      -4.5881      2.00000
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    194      -4.5632      2.00000
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    198      -4.4692      2.00000
    199      -4.4372      2.00000
    200      -4.3930      2.00000
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    206      -4.2803      2.00000
    207      -4.2757      2.00000
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    212      -4.1436      2.00000
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    215      -4.0737      2.00000
    216      -4.0266      2.00000
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    218      -3.9687      2.00000
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    220      -3.9188      2.00000
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    250      -3.2697      2.00000
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    254      -3.1728      2.00000
    255      -3.1443      2.00000
    256      -3.1263      2.00000
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    264      -2.9966      2.00000
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    266      -2.9589      2.00000
    267      -2.8976      2.00000
    268      -2.8700      2.00000
    269      -2.8439      2.00000
    270      -2.8104      2.00000
    271      -2.7574      2.00000
    272      -2.7303      2.00000
    273      -2.6954      2.00000
    274      -2.6599      2.00000
    275      -2.5665      2.00000
    276      -2.5066      2.00000
    277      -2.4764      2.00000
    278      -2.4295      2.00000
    279      -2.3098      2.00000
    280      -1.2318      2.00008
    281       2.5410     -0.00000
    282       3.1288     -0.00000
    283       3.5719     -0.00000
    284       3.8694     -0.00000
    285       4.3745      0.00000
    286       4.4526      0.00000
    287       4.4838      0.00000
    288       4.5706      0.00000
    289       4.6013      0.00000
    290       4.7850      0.00000
    291       4.8442      0.00000
    292       4.8804      0.00000
    293       5.1598      0.00000
    294       5.1938      0.00000
    295       5.2333      0.00000
    296       5.2819      0.00000
    297       5.3216      0.00000
    298       5.3701      0.00000
    299       5.4004      0.00000
    300       5.4630      0.00000
    301       5.5689      0.00000
    302       5.6130      0.00000
    303       5.6626      0.00000
    304       5.7441      0.00000
    305       5.8293      0.00000
    306       5.8720      0.00000
    307       5.9618      0.00000
    308       5.9864      0.00000
    309       6.0126      0.00000
    310       6.0880      0.00000
    311       6.1910      0.00000
    312       6.2175      0.00000
    313       6.2388      0.00000
    314       6.2728      0.00000
    315       6.3115      0.00000
    316       6.3323      0.00000
    317       6.3637      0.00000
    318       6.4003      0.00000
    319       6.4043      0.00000
    320       6.4430      0.00000
    321       6.5175      0.00000
    322       6.5402      0.00000
    323       6.5680      0.00000
    324       6.5939      0.00000
    325       6.6385      0.00000
    326       6.6480      0.00000
    327       6.6719      0.00000
    328       6.7211      0.00000
    329       6.7634      0.00000
    330       6.7780      0.00000
    331       6.7996      0.00000
    332       6.8293      0.00000
    333       6.8585      0.00000
    334       6.8741      0.00000
    335       6.8789      0.00000
    336       6.9261      0.00000
    337       6.9739      0.00000
    338       6.9842      0.00000
    339       7.0330      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4069      2.00000
      2     -21.9373      2.00000
      3     -21.7985      2.00000
      4     -21.6920      2.00000
      5     -21.6391      2.00000
      6     -21.5818      2.00000
      7     -21.5496      2.00000
      8     -21.4869      2.00000
      9     -21.4307      2.00000
     10     -21.3750      2.00000
     11     -21.3296      2.00000
     12     -21.3060      2.00000
     13     -21.2954      2.00000
     14     -21.2668      2.00000
     15     -21.2600      2.00000
     16     -21.2395      2.00000
     17     -21.1938      2.00000
     18     -21.1551      2.00000
     19     -20.9507      2.00000
     20     -20.9111      2.00000
     21     -20.8367      2.00000
     22     -20.8316      2.00000
     23     -20.7893      2.00000
     24     -20.7470      2.00000
     25     -20.6779      2.00000
     26     -20.6678      2.00000
     27     -20.6386      2.00000
     28     -20.6015      2.00000
     29     -20.5764      2.00000
     30     -20.5010      2.00000
     31     -20.4296      2.00000
     32     -20.4054      2.00000
     33     -20.3190      2.00000
     34     -20.3104      2.00000
     35     -20.2727      2.00000
     36     -20.2449      2.00000
     37     -20.2266      2.00000
     38     -20.2078      2.00000
     39     -20.2029      2.00000
     40     -20.1615      2.00000
     41     -20.1403      2.00000
     42     -20.1022      2.00000
     43     -20.0626      2.00000
     44     -20.0293      2.00000
     45     -20.0266      2.00000
     46     -20.0022      2.00000
     47     -19.9833      2.00000
     48     -19.9708      2.00000
     49     -19.9648      2.00000
     50     -19.9373      2.00000
     51     -19.9164      2.00000
     52     -19.8963      2.00000
     53     -19.8808      2.00000
     54     -19.8711      2.00000
     55     -19.8494      2.00000
     56     -19.8226      2.00000
     57     -19.8152      2.00000
     58     -19.7763      2.00000
     59     -19.7627      2.00000
     60     -19.7516      2.00000
     61     -19.7382      2.00000
     62     -19.7324      2.00000
     63     -19.7275      2.00000
     64     -19.7114      2.00000
     65     -19.6747      2.00000
     66     -19.6539      2.00000
     67     -19.5742      2.00000
     68     -19.5508      2.00000
     69     -19.5282      2.00000
     70     -18.7590      2.00000
     71     -11.5031      2.00000
     72     -11.3830      2.00000
     73     -11.2054      2.00000
     74     -11.0590      2.00000
     75     -10.9909      2.00000
     76     -10.8733      2.00000
     77     -10.6993      2.00000
     78     -10.6407      2.00000
     79     -10.6000      2.00000
     80     -10.5841      2.00000
     81     -10.5613      2.00000
     82     -10.5144      2.00000
     83     -10.4342      2.00000
     84     -10.3382      2.00000
     85     -10.0045      2.00000
     86      -9.9380      2.00000
     87      -9.8760      2.00000
     88      -9.7553      2.00000
     89      -9.5962      2.00000
     90      -9.3141      2.00000
     91      -9.2593      2.00000
     92      -9.2203      2.00000
     93      -9.1911      2.00000
     94      -9.1649      2.00000
     95      -9.1377      2.00000
     96      -9.1089      2.00000
     97      -9.0676      2.00000
     98      -8.9296      2.00000
     99      -8.7841      2.00000
    100      -8.7406      2.00000
    101      -8.6819      2.00000
    102      -8.6660      2.00000
    103      -8.5414      2.00000
    104      -8.5160      2.00000
    105      -8.4657      2.00000
    106      -8.3497      2.00000
    107      -8.2486      2.00000
    108      -8.2337      2.00000
    109      -8.1416      2.00000
    110      -8.0946      2.00000
    111      -8.0534      2.00000
    112      -8.0368      2.00000
    113      -8.0287      2.00000
    114      -8.0047      2.00000
    115      -7.9631      2.00000
    116      -7.9503      2.00000
    117      -7.9227      2.00000
    118      -7.9096      2.00000
    119      -7.8780      2.00000
    120      -7.8684      2.00000
    121      -7.8315      2.00000
    122      -7.7899      2.00000
    123      -7.7704      2.00000
    124      -7.7441      2.00000
    125      -7.7342      2.00000
    126      -7.7099      2.00000
    127      -7.6967      2.00000
    128      -7.6610      2.00000
    129      -7.6340      2.00000
    130      -7.5682      2.00000
    131      -7.5647      2.00000
    132      -7.5133      2.00000
    133      -7.4760      2.00000
    134      -7.4609      2.00000
    135      -7.4357      2.00000
    136      -7.4173      2.00000
    137      -7.3845      2.00000
    138      -7.3374      2.00000
    139      -7.1712      2.00000
    140      -7.0976      2.00000
    141      -6.9080      2.00000
    142      -6.6871      2.00000
    143      -6.1502      2.00000
    144      -6.0086      2.00000
    145      -5.8740      2.00000
    146      -5.7964      2.00000
    147      -5.7457      2.00000
    148      -5.7297      2.00000
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    150      -5.6701      2.00000
    151      -5.6356      2.00000
    152      -5.6091      2.00000
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    155      -5.5105      2.00000
    156      -5.4550      2.00000
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    159      -5.3493      2.00000
    160      -5.3430      2.00000
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    162      -5.3006      2.00000
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    164      -5.2454      2.00000
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    168      -5.1621      2.00000
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    170      -5.1172      2.00000
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    176      -4.9875      2.00000
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    178      -4.9348      2.00000
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    180      -4.8762      2.00000
    181      -4.8385      2.00000
    182      -4.8159      2.00000
    183      -4.7657      2.00000
    184      -4.7553      2.00000
    185      -4.7369      2.00000
    186      -4.6855      2.00000
    187      -4.6796      2.00000
    188      -4.6759      2.00000
    189      -4.6349      2.00000
    190      -4.6141      2.00000
    191      -4.5998      2.00000
    192      -4.5842      2.00000
    193      -4.5246      2.00000
    194      -4.5187      2.00000
    195      -4.5066      2.00000
    196      -4.4777      2.00000
    197      -4.4657      2.00000
    198      -4.4524      2.00000
    199      -4.4307      2.00000
    200      -4.4144      2.00000
    201      -4.3757      2.00000
    202      -4.3549      2.00000
    203      -4.3400      2.00000
    204      -4.2871      2.00000
    205      -4.2838      2.00000
    206      -4.2574      2.00000
    207      -4.2366      2.00000
    208      -4.2291      2.00000
    209      -4.2168      2.00000
    210      -4.1884      2.00000
    211      -4.1555      2.00000
    212      -4.1436      2.00000
    213      -4.1135      2.00000
    214      -4.0851      2.00000
    215      -4.0723      2.00000
    216      -4.0663      2.00000
    217      -4.0458      2.00000
    218      -4.0241      2.00000
    219      -3.9831      2.00000
    220      -3.9439      2.00000
    221      -3.9120      2.00000
    222      -3.8752      2.00000
    223      -3.8624      2.00000
    224      -3.8482      2.00000
    225      -3.8348      2.00000
    226      -3.8217      2.00000
    227      -3.8145      2.00000
    228      -3.7912      2.00000
    229      -3.7567      2.00000
    230      -3.7328      2.00000
    231      -3.7227      2.00000
    232      -3.7105      2.00000
    233      -3.6723      2.00000
    234      -3.6508      2.00000
    235      -3.6220      2.00000
    236      -3.6018      2.00000
    237      -3.5960      2.00000
    238      -3.5682      2.00000
    239      -3.5397      2.00000
    240      -3.5027      2.00000
    241      -3.4784      2.00000
    242      -3.4278      2.00000
    243      -3.4059      2.00000
    244      -3.3649      2.00000
    245      -3.3453      2.00000
    246      -3.3420      2.00000
    247      -3.3279      2.00000
    248      -3.3026      2.00000
    249      -3.3010      2.00000
    250      -3.2831      2.00000
    251      -3.2539      2.00000
    252      -3.2126      2.00000
    253      -3.1676      2.00000
    254      -3.1349      2.00000
    255      -3.1199      2.00000
    256      -3.1146      2.00000
    257      -3.1082      2.00000
    258      -3.0841      2.00000
    259      -3.0812      2.00000
    260      -3.0682      2.00000
    261      -3.0421      2.00000
    262      -3.0183      2.00000
    263      -2.9953      2.00000
    264      -2.9833      2.00000
    265      -2.9725      2.00000
    266      -2.9324      2.00000
    267      -2.9069      2.00000
    268      -2.8815      2.00000
    269      -2.8784      2.00000
    270      -2.8070      2.00000
    271      -2.7947      2.00000
    272      -2.7423      2.00000
    273      -2.6597      2.00000
    274      -2.6375      2.00000
    275      -2.5885      2.00000
    276      -2.5203      2.00000
    277      -2.4828      2.00000
    278      -2.4703      2.00000
    279      -2.3116      2.00000
    280      -1.2315      1.99946
    281       2.8553     -0.00000
    282       3.4763     -0.00000
    283       3.6383     -0.00000
    284       3.6735     -0.00000
    285       3.9293     -0.00000
    286       4.1570     -0.00000
    287       4.2981      0.00000
    288       4.7057      0.00000
    289       4.7385      0.00000
    290       4.7846      0.00000
    291       4.8129      0.00000
    292       4.8329      0.00000
    293       4.9351      0.00000
    294       5.0046      0.00000
    295       5.1026      0.00000
    296       5.1606      0.00000
    297       5.3537      0.00000
    298       5.4453      0.00000
    299       5.5539      0.00000
    300       5.6236      0.00000
    301       5.6666      0.00000
    302       5.6985      0.00000
    303       5.7499      0.00000
    304       5.7700      0.00000
    305       5.7972      0.00000
    306       5.8845      0.00000
    307       5.9799      0.00000
    308       6.0565      0.00000
    309       6.0748      0.00000
    310       6.1029      0.00000
    311       6.1402      0.00000
    312       6.1694      0.00000
    313       6.2107      0.00000
    314       6.2720      0.00000
    315       6.3107      0.00000
    316       6.3610      0.00000
    317       6.4030      0.00000
    318       6.4417      0.00000
    319       6.4690      0.00000
    320       6.5177      0.00000
    321       6.5424      0.00000
    322       6.5688      0.00000
    323       6.5964      0.00000
    324       6.6549      0.00000
    325       6.6751      0.00000
    326       6.6831      0.00000
    327       6.7255      0.00000
    328       6.7435      0.00000
    329       6.7679      0.00000
    330       6.7883      0.00000
    331       6.8006      0.00000
    332       6.8510      0.00000
    333       6.8670      0.00000
    334       6.8797      0.00000
    335       6.8990      0.00000
    336       6.9280      0.00000
    337       6.9394      0.00000
    338       6.9848      0.00000
    339       6.9938      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.4131      2.00000
      2     -21.8720      2.00000
      3     -21.8069      2.00000
      4     -21.7348      2.00000
      5     -21.6831      2.00000
      6     -21.5742      2.00000
      7     -21.5451      2.00000
      8     -21.4787      2.00000
      9     -21.4181      2.00000
     10     -21.3647      2.00000
     11     -21.3563      2.00000
     12     -21.3144      2.00000
     13     -21.2891      2.00000
     14     -21.2717      2.00000
     15     -21.2584      2.00000
     16     -21.2362      2.00000
     17     -21.2109      2.00000
     18     -21.0446      2.00000
     19     -20.9702      2.00000
     20     -20.9291      2.00000
     21     -20.8789      2.00000
     22     -20.8504      2.00000
     23     -20.7867      2.00000
     24     -20.7427      2.00000
     25     -20.6903      2.00000
     26     -20.6856      2.00000
     27     -20.6122      2.00000
     28     -20.5732      2.00000
     29     -20.5657      2.00000
     30     -20.5397      2.00000
     31     -20.4589      2.00000
     32     -20.3814      2.00000
     33     -20.3541      2.00000
     34     -20.2959      2.00000
     35     -20.2521      2.00000
     36     -20.2430      2.00000
     37     -20.2387      2.00000
     38     -20.2176      2.00000
     39     -20.2004      2.00000
     40     -20.1649      2.00000
     41     -20.1209      2.00000
     42     -20.0862      2.00000
     43     -20.0483      2.00000
     44     -20.0348      2.00000
     45     -20.0166      2.00000
     46     -19.9938      2.00000
     47     -19.9840      2.00000
     48     -19.9566      2.00000
     49     -19.9418      2.00000
     50     -19.9181      2.00000
     51     -19.9044      2.00000
     52     -19.8877      2.00000
     53     -19.8820      2.00000
     54     -19.8697      2.00000
     55     -19.8482      2.00000
     56     -19.8444      2.00000
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    302       5.6875      0.00000
    303       5.7329      0.00000
    304       5.8129      0.00000
    305       5.9491      0.00000
    306       6.0048      0.00000
    307       6.0693      0.00000
    308       6.1040      0.00000
    309       6.1264      0.00000
    310       6.2352      0.00000
    311       6.2843      0.00000
    312       6.3117      0.00000
    313       6.3257      0.00000
    314       6.3672      0.00000
    315       6.3938      0.00000
    316       6.4533      0.00000
    317       6.4757      0.00000
    318       6.5033      0.00000
    319       6.5253      0.00000
    320       6.5624      0.00000
    321       6.5769      0.00000
    322       6.6094      0.00000
    323       6.6794      0.00000
    324       6.6982      0.00000
    325       6.7015      0.00000
    326       6.7273      0.00000
    327       6.7597      0.00000
    328       6.7788      0.00000
    329       6.8032      0.00000
    330       6.8441      0.00000
    331       6.8666      0.00000
    332       6.8821      0.00000
    333       6.9162      0.00000
    334       6.9241      0.00000
    335       6.9395      0.00000
    336       6.9536      0.00000
    337       6.9849      0.00000
    338       7.0038      0.00000
    339       7.0423      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 19.209  26.806  -0.002  -0.000  -0.001  -0.004  -0.001  -0.002
 26.806  37.411  -0.003  -0.001  -0.001  -0.005  -0.001  -0.003
 -0.002  -0.003   4.283  -0.000   0.000   7.988  -0.000   0.000
 -0.000  -0.001  -0.000   4.283  -0.000  -0.000   7.988  -0.000
 -0.001  -0.001   0.000  -0.000   4.283   0.000  -0.000   7.988
 -0.004  -0.005   7.988  -0.000   0.000  14.908  -0.001   0.000
 -0.001  -0.001  -0.000   7.988  -0.000  -0.001  14.907  -0.001
 -0.002  -0.003   0.000  -0.000   7.988   0.000  -0.001  14.907
 total augmentation occupancy for first ion, spin component:           1
 13.357  -7.078   0.200   0.015   0.076  -0.082  -0.007  -0.033
 -7.078   3.881  -0.118  -0.010  -0.042   0.047   0.005   0.019
  0.200  -0.118   5.979   0.058  -0.119  -1.968  -0.015   0.046
  0.015  -0.010   0.058   6.440   0.023  -0.015  -2.147  -0.010
  0.076  -0.042  -0.119   0.023   5.976   0.046  -0.010  -1.964
 -0.082   0.047  -1.968  -0.015   0.046   0.667   0.005  -0.017
 -0.007   0.005  -0.015  -2.147  -0.010   0.005   0.736   0.003
 -0.033   0.019   0.046  -0.010  -1.964  -0.017   0.003   0.666


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   483.59719   483.59719   483.59719
  Ewald   57524.70383 57504.13823-69156.08116   -70.61500   384.94141  -135.23856
  Hartree 67476.09978 67203.46398-56873.47735     5.29817   435.01643  -100.18853
  E(xc)   -2610.12832 -2608.64744 -2610.10336     0.57042    -0.20764    -0.20722
  Local  ************************118130.77558    72.26211  -842.26431   210.05273
  n-local  -798.28717  -794.21671  -782.44679   -11.35658    -4.97156    -0.06413
  augment   335.41575   332.12525   329.70498     1.00761     1.89229     1.52673
  Kinetic 10525.98969 10475.42888 10436.07189    14.37960    29.45844    18.51317
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -25.3244267    -26.0055683    -41.9590146     11.5463186      3.8650641     -5.6058156
  in kB      -18.2397065    -18.7302930    -30.2206293      8.3161394      2.7837801     -4.0375418
  external PRESSURE =     -22.3968763 kB  Pullay stress =       0.0000000 kB


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

  length of vectors
     9.744320000  9.744320000 23.427680000     0.102623888  0.102623888  0.042684551


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.478E+01 0.110E+02 0.736E+02   -.433E+01 -.102E+02 -.734E+02   -.440E+00 -.734E+00 -.583E-01   -.212E-04 -.936E-04 -.137E-03
   0.228E+01 0.779E+01 0.231E+03   -.244E+01 -.758E+01 -.231E+03   0.839E-01 -.257E+00 -.314E+00   -.326E-04 -.601E-04 0.106E-03
   0.429E+02 0.561E+02 -.459E+03   -.430E+02 -.571E+02 0.458E+03   0.326E-01 0.101E+01 0.223E+00   0.165E-04 -.205E-03 0.353E-03
   0.242E+01 -.908E+01 0.508E+03   -.275E+01 0.118E+02 -.509E+03   0.324E+00 -.270E+01 0.146E+01   0.781E-04 -.503E-04 0.732E-04
   0.187E+02 0.408E+00 -.764E+02   -.159E+02 0.944E+00 0.771E+02   -.300E+01 -.846E+00 -.130E+01   -.787E-04 -.739E-04 -.228E-03
   0.813E+01 0.287E+00 0.375E+03   -.795E+01 -.107E+00 -.375E+03   -.184E+00 -.166E+00 0.286E+00   -.536E-04 -.525E-04 0.206E-03
   -.836E+01 0.627E+01 -.214E+03   0.179E+01 -.345E+01 0.215E+03   0.658E+01 -.299E+01 -.131E+01   0.652E-04 -.201E-03 0.286E-04
   -.282E+00 -.122E+00 0.745E+02   0.153E+00 -.107E+00 -.743E+02   0.200E-01 -.618E-02 0.137E-01   -.201E-04 0.726E-04 -.113E-03
   -.374E+00 0.561E+01 0.228E+03   0.244E+00 -.526E+01 -.227E+03   0.899E-01 -.351E+00 -.262E+00   -.199E-05 0.291E-04 0.118E-03
   0.227E+02 -.678E+02 -.461E+03   -.247E+02 0.664E+02 0.459E+03   0.215E+01 0.141E+01 0.241E+01   -.240E-05 0.254E-03 0.670E-03
   0.323E+01 -.146E+02 0.509E+03   -.346E+01 0.172E+02 -.510E+03   0.227E+00 -.261E+01 0.161E+01   0.803E-04 0.127E-03 -.276E-04
   0.104E+02 0.336E+01 -.103E+03   -.985E+01 -.371E+01 0.102E+03   -.259E+00 0.200E+00 0.703E+00   -.129E-03 0.368E-04 -.333E-04
   0.660E+01 -.219E+01 0.373E+03   -.655E+01 0.218E+01 -.374E+03   -.827E-01 -.165E-01 0.375E+00   -.572E-04 0.881E-04 0.199E-03
   0.110E+01 0.191E+02 -.273E+03   -.684E+00 -.182E+02 0.274E+03   -.417E+00 -.812E+00 -.129E+01   -.257E-04 0.162E-03 0.134E-03
   -.399E+01 -.167E+01 0.812E+02   0.406E+01 0.122E+01 -.817E+02   -.373E-01 0.408E+00 0.252E+00   0.564E-04 -.102E-03 -.355E-04
   -.646E+01 0.633E+01 0.227E+03   0.646E+01 -.605E+01 -.227E+03   0.755E-01 -.318E+00 0.243E+00   -.633E-05 -.210E-04 0.139E-03
   -.462E+02 0.865E+02 -.494E+03   0.434E+02 -.827E+02 0.491E+03   0.289E+01 -.379E+01 0.250E+01   -.168E-04 -.140E-03 0.291E-03
   -.596E+01 -.431E+01 0.511E+03   0.557E+01 0.711E+01 -.513E+03   0.444E+00 -.281E+01 0.157E+01   -.442E-05 -.805E-04 0.195E-03
   0.924E+00 -.169E+02 -.651E+02   -.164E+01 0.181E+02 0.646E+02   0.438E+00 -.348E+00 0.221E+00   0.782E-04 -.130E-03 -.194E-03
   -.124E+01 0.711E+00 0.381E+03   0.128E+01 -.683E+00 -.380E+03   -.261E-01 0.337E-01 -.341E+00   -.207E-04 -.399E-04 0.251E-03
   -.107E+02 -.236E+02 -.229E+03   0.134E+02 0.232E+02 0.227E+03   -.273E+01 0.351E+00 0.146E+01   -.421E-04 -.115E-03 0.443E-04
   -.268E+01 -.848E+01 0.744E+02   0.251E+01 0.749E+01 -.741E+02   0.124E+00 0.913E+00 -.204E+00   0.786E-04 0.148E-03 -.134E-03
   0.330E-01 0.452E+01 0.232E+03   0.342E+00 -.430E+01 -.232E+03   -.312E+00 -.197E+00 0.242E+00   -.417E-04 0.478E-04 0.136E-03
   -.378E+02 -.712E+02 -.478E+03   0.335E+02 0.728E+02 0.482E+03   0.451E+01 -.163E+01 -.357E+01   0.846E-04 0.205E-03 0.574E-03
   -.672E+01 -.680E+01 0.512E+03   0.619E+01 0.960E+01 -.513E+03   0.571E+00 -.279E+01 0.159E+01   -.550E-06 0.107E-03 0.114E-03
   -.341E+01 0.423E+01 -.103E+03   0.240E+01 -.572E+01 0.102E+03   0.137E+01 0.842E+00 0.236E+01   0.102E-03 0.563E-04 -.119E-03
   -.263E+01 -.643E+01 0.385E+03   0.242E+01 0.607E+01 -.385E+03   0.220E+00 0.373E+00 -.729E-01   -.318E-04 0.100E-03 0.266E-03
   -.242E+02 0.143E+02 -.280E+03   0.216E+02 -.151E+02 0.280E+03   0.259E+01 0.896E+00 0.829E+00   0.958E-06 0.889E-04 0.624E-04
   -.242E+02 0.236E+02 -.557E+03   0.275E+02 -.229E+02 0.554E+03   -.340E+01 -.668E+00 0.232E+01   -.529E-04 0.376E-04 0.568E-03
   -.497E+01 0.653E+02 -.572E+03   0.265E+01 -.639E+02 0.569E+03   0.240E+01 -.158E+01 0.251E+01   0.236E-04 -.180E-03 0.448E-03
   0.358E+02 -.221E+02 -.573E+03   -.311E+02 0.229E+02 0.570E+03   -.407E+01 -.924E+00 0.420E+01   -.131E-03 0.170E-03 0.696E-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   0.127E-03 -.171E-03 -.120E-03
   0.522E+02 -.251E+02 -.115E+03   -.626E+02 0.373E+02 0.128E+03   0.102E+02 -.122E+02 -.129E+02   -.111E-03 -.161E-03 -.255E-03
   0.108E+03 0.537E+01 0.457E+03   -.132E+03 -.708E+01 -.457E+03   0.240E+02 0.172E+01 -.265E+00   0.177E-04 -.943E-04 0.294E-03
   0.908E+02 0.975E+02 -.346E+03   -.101E+03 -.107E+03 0.327E+03   0.101E+02 0.985E+01 0.188E+02   0.161E-04 -.374E-03 0.364E-03
   -.378E+02 0.793E+02 0.863E+03   0.312E+02 -.108E+03 -.848E+03   0.656E+01 0.291E+02 -.145E+02   0.578E-05 -.201E-03 -.508E-04
   -.618E+02 -.286E+02 0.700E+02   0.802E+02 0.383E+02 -.790E+02   -.184E+02 -.978E+01 0.892E+01   -.111E-03 -.179E-03 -.330E-03
   -.858E+02 0.652E+01 0.447E+03   0.107E+03 -.909E+01 -.447E+03   -.211E+02 0.250E+01 -.802E-01   -.400E-04 -.651E-04 0.322E-03
   0.249E+02 -.293E+02 -.624E+03   -.166E+02 0.168E+02 0.640E+03   -.828E+01 0.128E+02 -.157E+02   -.166E-04 0.150E-03 0.539E-03
   0.167E+02 0.975E+02 0.708E+03   -.203E+02 -.120E+03 -.712E+03   0.370E+01 0.230E+02 0.435E+01   -.808E-04 -.328E-04 0.455E-03
   0.628E+02 -.930E+01 -.926E+02   -.767E+02 0.645E+01 0.771E+02   0.134E+02 0.216E+01 0.167E+02   0.148E-03 -.100E-03 -.332E-03
   0.167E+02 -.936E+02 0.640E+03   -.185E+02 0.115E+03 -.636E+03   0.175E+01 -.212E+02 -.444E+01   -.540E-04 -.823E-04 0.356E-03
   0.468E+02 -.895E+02 -.325E+03   -.516E+02 0.107E+03 0.341E+03   0.484E+01 -.178E+02 -.160E+02   -.385E-04 -.141E-03 -.156E-03
   -.214E+02 0.977E+02 0.159E+03   0.283E+02 -.119E+03 -.150E+03   -.678E+01 0.217E+02 -.900E+01   -.778E-05 -.407E-04 -.105E-03
   0.790E+02 0.870E+02 -.866E+03   -.819E+02 -.713E+02 0.897E+03   0.292E+01 -.157E+02 -.313E+02   0.227E-03 -.398E-03 0.678E-03
   -.255E+02 -.454E+02 0.303E+03   0.320E+02 0.586E+02 -.313E+03   -.655E+01 -.131E+02 0.106E+02   -.585E-04 -.161E-03 0.315E-04
   -.568E+02 0.110E+03 -.951E+03   0.608E+02 -.117E+03 0.973E+03   -.402E+01 0.737E+01 -.225E+02   0.206E-04 -.448E-04 0.557E-03
   0.901E+02 -.465E+02 0.892E+03   -.116E+03 0.421E+02 -.912E+03   0.262E+02 0.445E+01 0.204E+02   0.233E-03 -.142E-03 0.196E-03
   0.734E+02 -.456E+02 -.686E+02   -.887E+02 0.548E+02 0.780E+02   0.151E+02 -.897E+01 -.984E+01   -.622E-04 0.121E-03 -.329E-03
   0.103E+03 -.261E+00 0.455E+03   -.127E+03 -.120E+01 -.455E+03   0.241E+02 0.151E+01 -.452E+00   0.461E-04 0.115E-03 0.314E-03
   -.654E+02 -.911E+01 -.442E+03   0.817E+02 -.398E+01 0.430E+03   -.163E+02 0.128E+02 0.129E+02   -.511E-04 0.455E-03 0.429E-03
   -.457E+02 0.853E+02 0.860E+03   0.398E+02 -.114E+03 -.844E+03   0.583E+01 0.288E+02 -.159E+02   0.618E-04 0.267E-03 -.215E-03
   -.518E+02 -.409E+02 0.587E+02   0.663E+02 0.515E+02 -.696E+02   -.145E+02 -.104E+02 0.110E+02   -.135E-03 0.175E-03 -.127E-03
   -.893E+02 0.388E+01 0.447E+03   0.111E+03 -.560E+01 -.446E+03   -.219E+02 0.170E+01 -.205E+00   -.500E-04 0.342E-04 0.355E-03
   -.682E+02 0.796E+02 -.700E+03   0.888E+02 -.874E+02 0.717E+03   -.206E+02 0.775E+01 -.167E+02   -.840E-04 -.478E-04 0.549E-03
   0.987E+01 0.949E+02 0.693E+03   -.121E+02 -.118E+03 -.696E+03   0.224E+01 0.232E+02 0.246E+01   -.930E-04 0.223E-03 0.401E-03
   0.467E+02 0.313E+02 -.145E+03   -.582E+02 -.354E+02 0.128E+03   0.117E+02 0.410E+01 0.172E+02   0.111E-03 0.143E-03 -.489E-04
   0.183E+02 -.985E+02 0.647E+03   -.200E+02 0.120E+03 -.643E+03   0.163E+01 -.211E+02 -.377E+01   -.722E-04 0.876E-04 0.278E-03
   0.571E+02 0.114E+02 -.405E+03   -.687E+02 -.945E+01 0.422E+03   0.118E+02 -.196E+01 -.168E+02   -.283E-04 0.112E-03 0.349E-04
   -.357E+02 0.764E+02 0.131E+03   0.451E+02 -.956E+02 -.118E+03   -.934E+01 0.192E+02 -.132E+02   -.127E-05 0.115E-03 -.171E-03
   -.411E+02 -.395E+02 0.345E+03   0.520E+02 0.499E+02 -.361E+03   -.109E+02 -.104E+02 0.159E+02   -.653E-04 0.491E-04 0.121E-03
   -.912E+02 -.553E+02 -.952E+03   0.100E+03 0.619E+02 0.977E+03   -.873E+01 -.670E+01 -.245E+02   0.944E-04 0.294E-03 0.961E-03
   0.683E+02 -.481E+02 0.909E+03   -.897E+02 0.415E+02 -.933E+03   0.214E+02 0.665E+01 0.249E+02   -.388E-04 -.126E-03 0.477E-04
   0.531E+02 -.171E+02 -.117E+03   -.662E+02 0.309E+02 0.132E+03   0.132E+02 -.138E+02 -.144E+02   0.163E-03 -.193E-03 -.294E-03
   0.600E+02 0.410E+02 0.545E+03   -.762E+02 -.518E+02 -.557E+03   0.162E+02 0.108E+02 0.121E+02   0.819E-04 -.746E-04 0.454E-03
   -.203E+02 0.109E+03 -.351E+03   0.987E+01 -.123E+03 0.333E+03   0.104E+02 0.142E+02 0.186E+02   0.121E-03 -.313E-03 0.185E-03
   -.579E+02 0.821E+02 0.856E+03   0.545E+02 -.111E+03 -.840E+03   0.332E+01 0.289E+02 -.167E+02   0.710E-04 -.233E-03 0.171E-03
   -.788E+02 -.457E+02 0.117E+03   0.968E+02 0.571E+02 -.130E+03   -.180E+02 -.115E+02 0.136E+02   0.378E-04 -.165E-03 -.305E-03
   -.327E+02 0.437E+02 0.344E+03   0.398E+02 -.561E+02 -.329E+03   -.714E+01 0.124E+02 -.156E+02   -.302E-04 -.619E-04 0.201E-03
   -.772E+02 -.103E+03 -.498E+03   0.876E+02 0.126E+03 0.492E+03   -.104E+02 -.235E+02 0.600E+01   -.128E-03 -.955E-04 0.505E-03
   0.130E+00 0.701E+02 0.696E+03   0.298E+00 -.869E+02 -.700E+03   -.376E+00 0.168E+02 0.366E+01   0.734E-04 -.661E-04 0.410E-03
   0.835E+01 0.629E+02 -.128E+03   -.127E+02 -.790E+02 0.114E+03   0.538E+01 0.158E+02 0.124E+02   -.165E-03 -.149E-03 -.660E-04
   0.544E+01 -.823E+02 0.643E+03   -.826E+01 0.102E+03 -.638E+03   0.277E+01 -.197E+02 -.490E+01   0.396E-04 -.122E-03 0.519E-03
   -.835E+01 -.145E+03 -.321E+03   0.930E+00 0.166E+03 0.335E+03   0.745E+01 -.210E+02 -.138E+02   0.144E-03 -.578E-04 -.146E-03
   -.312E+02 0.591E+02 0.147E+03   0.364E+02 -.742E+02 -.135E+03   -.527E+01 0.152E+02 -.118E+02   -.276E-04 -.464E-04 -.256E-04
   0.131E+02 0.209E+03 -.908E+03   -.190E+02 -.233E+03 0.924E+03   0.598E+01 0.238E+02 -.158E+02   -.140E-03 -.294E-03 0.623E-03
   -.146E+02 -.616E+02 0.290E+03   0.180E+02 0.779E+02 -.299E+03   -.332E+01 -.163E+02 0.905E+01   0.541E-04 -.168E-03 0.616E-04
   0.763E+02 0.110E+03 -.100E+04   -.898E+02 -.111E+03 0.103E+04   0.133E+02 0.109E+01 -.298E+02   0.702E-04 -.410E-03 0.910E-03
   0.702E+02 -.467E+02 0.905E+03   -.924E+02 0.408E+02 -.929E+03   0.222E+02 0.589E+01 0.240E+02   -.762E-04 -.189E-03 0.354E-03
   0.463E+02 -.591E+02 -.112E+03   -.574E+02 0.713E+02 0.127E+03   0.110E+02 -.121E+02 -.154E+02   0.208E-03 0.146E-03 -.424E-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   0.613E-04 0.887E-04 0.493E-03
   -.268E+02 0.473E+01 -.493E+03   0.300E+02 -.201E+02 0.482E+03   -.312E+01 0.155E+02 0.106E+02   -.429E-04 0.331E-03 0.534E-03
   -.555E+02 0.823E+02 0.856E+03   0.511E+02 -.111E+03 -.839E+03   0.441E+01 0.289E+02 -.166E+02   0.733E-05 0.265E-03 0.116E-03
   -.600E+02 -.361E+02 0.805E+02   0.751E+02 0.481E+02 -.935E+02   -.151E+02 -.119E+02 0.130E+02   0.150E-04 0.152E-03 -.755E-04
   -.508E+02 0.348E+02 0.359E+03   0.614E+02 -.466E+02 -.345E+03   -.106E+02 0.118E+02 -.133E+02   -.182E-04 0.913E-04 0.263E-03
   -.107E+03 0.576E+02 -.651E+03   0.125E+03 -.656E+02 0.659E+03   -.183E+02 0.805E+01 -.782E+01   -.576E-04 -.173E-03 0.322E-03
   0.464E+01 0.491E+02 0.701E+03   -.470E+01 -.641E+02 -.705E+03   0.123E+00 0.150E+02 0.388E+01   0.861E-04 0.250E-03 0.319E-03
   0.445E+02 0.626E+02 -.179E+03   -.581E+02 -.767E+02 0.164E+03   0.129E+02 0.145E+02 0.173E+02   -.537E-04 0.189E-03 -.190E-03
   0.112E+01 -.922E+02 0.655E+03   -.329E+01 0.113E+03 -.651E+03   0.212E+01 -.205E+02 -.390E+01   0.544E-04 0.110E-03 0.421E-03
   0.260E+02 0.174E+02 -.390E+03   -.363E+02 -.111E+02 0.402E+03   0.103E+02 -.639E+01 -.124E+02   0.907E-04 0.225E-04 -.289E-04
   -.360E+02 0.227E+02 0.127E+03   0.458E+02 -.302E+02 -.113E+03   -.977E+01 0.743E+01 -.144E+02   -.466E-04 0.124E-03 -.552E-04
   0.413E+02 -.916E+02 -.628E+03   -.505E+02 0.910E+02 0.605E+03   0.907E+01 0.612E+00 0.221E+02   0.899E-04 0.405E-03 0.966E-03
   -.232E+02 -.528E+02 0.301E+03   0.288E+02 0.659E+02 -.313E+03   -.563E+01 -.131E+02 0.114E+02   0.517E-04 0.885E-04 0.131E-03
   0.862E+02 -.138E+03 -.864E+03   -.976E+02 0.152E+03 0.881E+03   0.116E+02 -.150E+02 -.176E+02   -.185E-03 0.435E-03 0.112E-02
   -.397E+01 0.890E+02 -.957E+03   0.111E+02 -.937E+02 0.978E+03   -.729E+01 0.527E+01 -.211E+02   -.161E-03 -.767E-04 0.919E-03
   0.328E+01 0.712E+01 -.483E+03   -.253E+02 0.143E+02 0.475E+03   0.220E+02 -.214E+02 0.760E+01   0.100E-03 -.310E-03 0.479E-03
   -.768E+02 -.159E+03 -.950E+03   0.103E+03 0.152E+03 0.978E+03   -.263E+02 0.712E+01 -.281E+02   -.844E-04 -.633E-04 0.548E-03
   -.936E+02 0.911E+01 -.929E+03   0.115E+03 0.222E+02 0.940E+03   -.209E+02 -.313E+02 -.105E+02   -.940E-04 0.125E-04 0.116E-02
   0.883E+02 -.150E+03 -.704E+03   -.103E+03 0.173E+03 0.676E+03   0.150E+02 -.229E+02 0.277E+02   0.110E-03 0.334E-03 0.106E-02
   -.300E+02 -.133E+02 -.910E+03   0.592E+01 0.142E+02 0.929E+03   0.240E+02 -.552E+00 -.198E+02   -.294E-03 0.243E-03 0.643E-03
   0.837E+02 -.937E+02 -.710E+03   -.994E+02 0.105E+03 0.748E+03   0.189E+02 -.132E+02 -.327E+02   -.643E-03 0.471E-03 0.594E-03
   -.121E+02 -.496E+02 0.133E+03   0.142E+02 0.565E+02 -.133E+03   -.212E+01 -.686E+01 -.533E+00   0.493E-05 -.392E-04 -.242E-04
   -.436E+02 -.177E+02 0.210E+03   0.475E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.708E+01   -.272E-04 -.527E-04 -.168E-04
   -.196E+02 -.466E+02 0.140E+03   0.227E+02 0.532E+02 -.140E+03   -.307E+01 -.656E+01 0.130E+00   0.907E-05 -.126E-04 -.237E-05
   -.430E+02 -.137E+02 0.210E+03   0.468E+02 0.156E+02 -.217E+03   -.373E+01 -.196E+01 0.721E+01   -.110E-04 0.369E-04 -.882E-04
   -.145E+02 -.493E+02 0.135E+03   0.167E+02 0.561E+02 -.134E+03   -.229E+01 -.675E+01 -.475E+00   -.681E-05 -.319E-04 0.118E-05
   -.410E+02 -.153E+02 0.212E+03   0.443E+02 0.174E+02 -.219E+03   -.327E+01 -.211E+01 0.739E+01   -.136E-04 -.621E-04 0.290E-04
   -.170E+02 -.484E+02 0.136E+03   0.196E+02 0.551E+02 -.135E+03   -.259E+01 -.670E+01 -.325E+00   -.293E-04 -.206E-04 0.288E-04
   -.419E+02 -.147E+02 0.211E+03   0.453E+02 0.167E+02 -.219E+03   -.338E+01 -.199E+01 0.737E+01   -.137E-04 0.400E-04 -.200E-04
   -.337E+02 0.383E+02 -.269E+02   0.395E+02 -.413E+02 0.225E+02   -.575E+01 0.296E+01 0.442E+01   -.378E-04 -.208E-04 0.728E-04
   0.459E+02 0.541E+02 -.963E+02   -.517E+02 -.587E+02 0.929E+02   0.581E+01 0.461E+01 0.336E+01   0.508E-05 -.554E-04 0.850E-04
   0.477E+02 -.759E+02 -.145E+03   -.527E+02 0.825E+02 0.145E+03   0.499E+01 -.661E+01 0.535E+00   -.747E-05 -.539E-04 0.108E-03
   -.260E+02 0.751E+02 -.163E+03   0.286E+02 -.828E+02 0.163E+03   -.255E+01 0.775E+01 -.513E+00   0.275E-04 -.552E-04 0.193E-03
   0.278E+02 -.262E+01 -.203E+03   -.315E+02 0.108E+00 0.210E+03   0.368E+01 0.255E+01 -.687E+01   -.695E-05 0.395E-04 0.252E-03
   -.845E+02 -.116E+01 -.161E+03   0.899E+02 0.134E+01 0.163E+03   -.703E+01 -.157E+00 -.207E+01   -.237E-04 0.481E-04 0.594E-04
   -.397E+02 0.165E+02 -.133E+03   0.400E+02 -.166E+02 0.132E+03   -.396E+01 0.222E+01 -.153E+01   -.924E-04 0.477E-04 0.511E-04
   0.414E+02 -.323E+02 -.566E+02   -.439E+02 0.331E+02 0.455E+02   0.298E+01 -.117E+01 0.894E+01   -.542E-04 0.591E-04 0.163E-03
 -----------------------------------------------------------------------------------------------
   -.130E+03 -.315E+02 0.950E+02   0.119E-11 -.391E-12 0.110E-11   0.130E+03 0.316E+02 -.950E+02   -.993E-03 0.329E-03 0.235E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.24931      1.24609      9.03854         0.008084      0.072763      0.076770
      3.64319      1.18663      7.19093        -0.078889     -0.051859     -0.073165
      2.95219      0.85725     14.26112        -0.079612      0.011314      0.064548
      0.98016      3.85214      3.50165        -0.003597     -0.025836     -0.026359
      0.91191      3.70066     10.83196        -0.146059      0.504746     -0.659406
      3.42637      3.59238      5.35134        -0.006776      0.013220     -0.079444
      3.36212      3.36495     12.56290         0.017292     -0.164254     -0.228867
      1.25716      6.12920      8.94385        -0.110275     -0.236169      0.234856
      3.70061      6.06168      7.17946        -0.040440     -0.001265      0.043411
      3.19957      5.74920     14.46677         0.187942      0.014306      0.207512
      1.10768      8.70983      3.42919        -0.003711     -0.004934     -0.037509
      0.86185      8.51466     10.85531         0.288832     -0.149237     -0.099933
      3.50580      8.47334      5.34819        -0.025448     -0.026377     -0.083140
      3.37065      8.17533     12.63012        -0.000705      0.101342     -0.071049
      6.08976      1.66641      9.05526         0.031158     -0.047906     -0.223825
      8.47391      0.94253      7.21552         0.077129     -0.034368     -0.106579
      7.93512      1.17888     14.44821         0.009637      0.048655      0.075462
      5.81565      3.57445      3.47499         0.050056     -0.010263     -0.010021
      5.84833      4.11701     10.79491        -0.274550      0.848503     -0.199099
      8.25403      3.36542      5.37144         0.011818      0.060746     -0.085987
      8.17416      3.43477     12.55444         0.019930     -0.019964     -0.015524
      6.16166      6.59339      9.01815        -0.055190     -0.081859      0.106076
      8.53625      5.87040      7.14229         0.061844      0.021445      0.023523
      7.96388      6.38791     15.23423         0.129667     -0.051028      0.116644
      5.88685      8.45173      3.45303         0.040817      0.003624      0.002328
      5.75108      8.99104     10.84739         0.355752     -0.647025      0.555579
      8.35242      8.26439      5.29994         0.009376      0.012371     -0.108600
      8.20133      8.33149     12.75687         0.051484      0.019149     -0.000049
      9.40429      3.76056     15.25390        -0.109285      0.020488      0.034480
      5.29585      2.10596     15.19153         0.067452     -0.159373     -0.037835
      5.51046      4.99628     16.27635         0.658017     -0.090734      1.300044
      0.69799      0.14651      2.41642        -0.012870     -0.016646      0.020079
      0.79461      0.27824     10.26788        -0.115197      0.004986     -0.064923
      2.93808      2.34424      6.28344         0.006222      0.008428      0.033343
      2.91176      1.81432     12.93302         0.012969      0.010352     -0.039177
      1.50512      2.61629      2.51596         0.002788      0.038090      0.010315
      1.52236      2.69321      9.71735        -0.024262     -0.167624     -0.072416
      4.07524      4.76882      6.27120         0.020664     -0.070536     -0.009225
      3.49892      4.24758     13.92653         0.020332      0.269853      0.313640
      4.53334      3.00847      4.30796         0.033654     -0.020811      0.008751
      4.37021      3.65170     11.25589        -0.534449     -0.686525      1.228333
      2.17067      4.24195      4.54961        -0.039597      0.020768      0.017353
      1.93726      3.96720     12.02184         0.070572      0.009301      0.058332
      2.60550      0.68284      8.34240         0.028103     -0.005399     -0.018016
      1.48284      0.66995     14.94236         0.011673      0.010611     -0.016742
      0.13701      1.40821      7.86991        -0.038728      0.026687     -0.028869
      8.74477      2.23170     15.42800        -0.010736      0.014008     -0.027305
      0.49536      5.06854      2.56549        -0.006407     -0.016485      0.022056
      0.69133      5.13438     10.09884        -0.289054      0.181066     -0.490331
      3.00486      7.23003      6.27931        -0.013549      0.050685     -0.008928
      3.69173      6.70271     13.21516         0.040886     -0.240436      0.401928
      1.61609      7.42942      2.49391         0.004945      0.003085      0.021145
      1.40408      7.58213      9.65039        -0.030283      0.133055      0.044568
      4.11017      9.66701      6.28089         0.019925     -0.026036      0.022352
      3.67508      9.20737     13.85027         0.022969     -0.046542     -0.023080
      4.64460      7.88531      4.34328         0.013831      0.003300      0.030595
      4.28641      8.47814     11.32577         0.150944      0.001000     -0.058791
      2.27596      9.10900      4.49739        -0.014292      0.024189      0.032863
      1.82197      8.40797     12.16883         0.078188     -0.024223      0.056498
      2.70045      5.62431      8.39224         0.066908      0.020845     -0.071438
      0.28041      6.25708      7.65577        -0.014715      0.064815     -0.081356
      8.95050      5.21439     15.91838         0.057103     -0.037086      0.048991
      5.43753      9.62382      2.44379         0.010215     -0.012238      0.012384
      5.60880      0.78033     10.33861         0.068928     -0.053653      0.250522
      7.96584      1.89758      6.00423        -0.027187      0.025296      0.038154
      7.65201      1.95361     13.02948         0.010150      0.012203     -0.033291
      6.33914      2.30596      2.53196        -0.012045      0.024601      0.006304
      6.42018      3.16217      9.60558         0.082760     -0.053204      0.196241
      8.56655      4.33340      6.63840        -0.012275     -0.088269     -0.034066
      9.00635      4.15999     13.72387         0.030518      0.017973     -0.043980
      9.50238      3.20729      4.35038         0.051072     -0.032008      0.000863
      9.22310      3.17975     11.40751         1.068665     -0.330168     -1.731240
      6.98005      3.94776      4.55312        -0.044875      0.012680      0.012175
      6.88079      4.23919     12.05077         0.023605      0.007471     -0.002666
      7.39455      0.94838      8.42524        -0.094041      0.024900      0.081852
      6.50726      0.96444     15.24262         0.050595     -0.111029     -0.053959
      4.95317      1.81032      7.91203         0.076561      0.016231      0.090498
      3.83641      1.48285     15.50398        -0.207556     -0.154498     -0.068504
      5.40081      4.76328      2.47208        -0.008231     -0.001115     -0.011104
      5.72889      5.64051     10.25825        -0.189606      0.058094     -0.330089
      8.05086      6.77733      5.88571        -0.034133      0.041116      0.004832
      8.18212      6.98913     13.70800         0.095172      0.080346     -0.136505
      6.37924      7.16884      2.51406         0.010747      0.016336      0.012321
      6.31915      8.09314      9.62248        -0.014422      0.123491     -0.049684
      8.66875      9.20291      6.59193         0.010320     -0.024755      0.018922
      8.64200      9.52614     13.90844         0.011111     -0.017770     -0.028799
      9.59971      8.13111      4.27945         0.062491     -0.027824      0.018717
      9.12757      8.07245     11.38136        -0.746569      0.402077      1.682230
      7.08244      8.86113      4.48485        -0.053507      0.037593     -0.001610
      6.75658      8.82524     12.16055         0.008065     -0.004381     -0.002647
      7.56425      6.05952      8.42406        -0.023011     -0.006818     -0.003275
      6.51868      5.65591     15.19689        -0.083886      0.007478     -0.581231
      5.06937      6.63853      7.82524         0.009902      0.020662     -0.045046
      4.07338      5.76180     15.91415         0.182763     -0.474707     -0.235984
      5.55642      3.34347     16.18693        -0.188113      0.607574     -0.164758
      5.25999      2.57038     13.60925        -0.024082      0.000130     -0.175610
      8.06332      7.57151     16.35807         0.024255      0.040084      0.005414
      1.17749      3.57557     15.79359         0.100798     -0.008540     -0.003091
      1.65603      6.26514     14.73439         0.664071     -0.179452      0.260523
      6.14613      5.18396     17.84266        -0.086571      0.436163     -0.336128
      3.61643      6.69012     18.55349         3.188445     -1.556358      4.630593
      1.00570      1.09031      2.51267         0.002773     -0.016808     -0.013514
      1.94674      2.90037      1.69924         0.006888     -0.016140     -0.004788
      0.93543      5.96285      2.56643         0.009710      0.011000     -0.011289
      2.04724      7.67811      1.65985        -0.000672     -0.015851      0.002938
      5.77267      0.81621      2.53088         0.002671     -0.015531     -0.027911
      6.71537      2.57148      1.67677         0.000247     -0.012887      0.003137
      5.77530      5.68547      2.53725         0.013170      0.018059     -0.010298
      6.76885      7.42156      1.66092         0.004253     -0.018866      0.005578
      5.99242      2.18809     13.07658         0.027893     -0.003381     -0.044557
      0.79968      0.11698     14.51506        -0.011602      0.001018      0.003236
      7.46956      8.33496     16.26471         0.008911      0.011328      0.026728
      1.46154      2.64001     15.84066         0.015643     -0.010854      0.011047
      1.23933      5.94616     15.55803        -0.006299      0.039547      0.000804
      7.12084      5.20243     18.09021        -1.561644      0.027361     -0.863270
      4.56796      6.14738     18.82615        -3.694131      2.091403     -2.257710
      3.36101      6.78312     17.65921         0.530804     -0.452111     -2.124801
 -----------------------------------------------------------------------------------
    total drift:                                0.112861      0.091773      0.038608


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -846.0980043977 eV

  energy  without entropy=     -846.1096002473  energy(sigma->0) =     -846.10186968
 


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




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



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   0.517   2.115
    2        0.619   0.978   0.513   2.110
    3        0.631   0.984   0.501   2.116
    4        0.627   0.982   0.503   2.113
    5        0.625   0.998   0.531   2.154
    6        0.619   0.975   0.509   2.103
    7        0.605   0.927   0.474   2.007
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.619   0.942   0.465   2.025
   11        0.627   0.983   0.505   2.115
   12        0.620   0.983   0.517   2.120
   13        0.619   0.975   0.508   2.102
   14        0.623   0.986   0.517   2.127
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.620   0.952   0.477   2.049
   18        0.629   0.982   0.501   2.112
   19        0.622   0.986   0.519   2.127
   20        0.617   0.981   0.519   2.118
   21        0.636   1.032   0.558   2.226
   22        0.619   0.988   0.526   2.134
   23        0.621   0.989   0.524   2.133
   24        0.619   0.950   0.475   2.044
   25        0.629   0.982   0.500   2.112
   26        0.616   0.966   0.502   2.084
   27        0.617   0.981   0.518   2.116
   28        0.601   0.898   0.438   1.936
   29        0.624   0.959   0.478   2.061
   30        0.631   0.986   0.502   2.119
   31        0.611   0.923   0.452   1.986
   32        1.239   2.973   0.009   4.220
   33        1.232   2.999   0.005   4.236
   34        1.235   2.987   0.006   4.228
   35        1.236   2.978   0.006   4.220
   36        1.238   2.973   0.010   4.220
   37        1.234   2.999   0.006   4.239
   38        1.233   2.996   0.005   4.234
   39        1.236   3.002   0.006   4.244
   40        1.235   2.990   0.006   4.230
   41        1.234   2.977   0.005   4.216
   42        1.234   2.991   0.005   4.230
   43        1.238   3.008   0.006   4.252
   44        1.235   2.991   0.006   4.232
   45        1.239   2.970   0.010   4.219
   46        1.230   3.005   0.005   4.240
   47        1.236   2.960   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        1.236   2.985   0.006   4.227
   52        1.238   2.972   0.010   4.219
   53        1.233   3.003   0.005   4.241
   54        1.233   2.993   0.005   4.231
   55        1.241   2.987   0.007   4.235
   56        1.235   2.991   0.006   4.231
   57        1.232   2.999   0.005   4.237
   58        1.234   2.992   0.005   4.231
   59        1.233   2.994   0.005   4.232
   60        1.236   2.989   0.006   4.231
   61        1.233   3.001   0.005   4.239
   62        1.240   2.952   0.006   4.199
   63        1.240   2.971   0.009   4.219
   64        1.235   2.992   0.006   4.233
   65        1.234   2.997   0.006   4.236
   66        1.242   2.992   0.007   4.241
   67        1.238   2.973   0.010   4.221
   68        1.236   2.988   0.006   4.230
   69        1.233   3.002   0.005   4.240
   70        1.241   2.998   0.007   4.246
   71        1.230   3.006   0.005   4.240
   72        1.233   3.021   0.006   4.260
   73        1.232   2.996   0.005   4.233
   74        1.238   2.997   0.006   4.241
   75        1.232   3.005   0.005   4.242
   76        1.240   2.956   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        1.229   2.974   0.005   4.209
   83        1.238   2.973   0.010   4.220
   84        1.234   2.998   0.006   4.237
   85        1.232   2.999   0.005   4.236
   86        1.234   2.950   0.005   4.188
   87        1.229   3.009   0.004   4.242
   88        1.238   2.960   0.006   4.203
   89        1.233   2.995   0.005   4.233
   90        1.229   2.980   0.004   4.214
   91        1.231   3.008   0.005   4.244
   92        1.238   3.000   0.006   4.244
   93        1.231   3.007   0.005   4.242
   94        1.238   2.944   0.006   4.187
   95        1.236   2.984   0.005   4.225
   96        1.244   2.987   0.010   4.241
   97        1.244   2.956   0.011   4.210
   98        1.245   2.960   0.011   4.216
   99        1.247   2.946   0.011   4.203
  100        1.231   2.936   0.008   4.175
  101        1.239   2.912   0.011   4.162
  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        0.150   0.006   0.000   0.157
  115        0.140   0.005   0.000   0.145
  116        0.116   0.003   0.000   0.119
  117        0.166   0.007   0.001   0.173
--------------------------------------------------
tot         108.07  239.20   16.08  363.34
 

 total amount of memory used by VASP MPI-rank0   426146. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12080. 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):     1059.886
                            User time (sec):      863.295
                          System time (sec):      196.591
                         Elapsed time (sec):     1060.042
  
                   Maximum memory used (kb):      942772.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       301193
                          Major page faults:            0
                 Voluntary context switches:        22385