./iterations/neb0_image02_iter9_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)

Status: running
 vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex                        
  
 MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
 com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
 6685
 
 This VASP executable licensed from Materials Design, Inc.
 
 executed on                        Lin64 date 2025.06.30  22:13:00
 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 1.67
   8  0.129  0.629  0.382-  61 1.62  53 1.62  60 1.63  49 1.63
   9  0.380  0.622  0.306-  93 1.62  38 1.62  50 1.63  60 1.63
  10  0.329  0.590  0.618-  39 1.62  51 1.65  99 1.65  94 1.70
  11  0.114  0.894  0.146-  32 1.61  87 1.62  58 1.63  52 1.67
  12  0.088  0.874  0.463-  53 1.62  33 1.62  88 1.63  59 1.63
  13  0.360  0.870  0.228-  58 1.62  56 1.63  54 1.63  50 1.63
  14  0.346  0.839  0.539-  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  0.818  0.656  0.650-  92 1.62  97 1.63  82 1.66  62 1.68
  25  0.604  0.867  0.147-  63 1.61  56 1.63  89 1.63  83 1.66
  26  0.590  0.923  0.463-  84 1.62  64 1.62  57 1.62  90 1.66
  27  0.857  0.848  0.226-  87 1.62  89 1.62  81 1.63  85 1.63
  28  0.842  0.855  0.545-  90 1.64  82 1.64  88 1.68  86 1.72
  29  0.965  0.386  0.651-  98 1.62  70 1.63  62 1.66  47 1.67
  30  0.543  0.216  0.648-  95 1.61  78 1.62  96 1.65  76 1.66
  31  0.563  0.514  0.695-  94 1.62  92 1.63  95 1.67 100 1.73
  32  0.072  0.015  0.103- 102 1.00  11 1.61
  33  0.082  0.029  0.438-  12 1.62   1 1.63
  34  0.302  0.241  0.268-   2 1.63   6 1.63
  35  0.299  0.186  0.552-   3 1.64   7 1.66
  36  0.154  0.268  0.107- 103 0.97   4 1.67
  37  0.156  0.276  0.415-   1 1.62   5 1.62
  38  0.418  0.489  0.268-   9 1.62   6 1.63
  39  0.359  0.436  0.595-  10 1.62   7 1.63
  40  0.465  0.309  0.184-   6 1.63  18 1.63
  41  0.448  0.375  0.480-  19 1.62   7 1.67
  42  0.223  0.435  0.194-   6 1.63   4 1.63
  43  0.199  0.407  0.513-   5 1.59   7 1.64
  44  0.267  0.070  0.356-   1 1.63   2 1.63
  45  0.152  0.069  0.638- 111 0.98   3 1.63
  46  0.014  0.145  0.336-  16 1.62   1 1.62
  47  0.897  0.229  0.659-  17 1.65  29 1.67
  48  0.051  0.520  0.110- 104 1.00   4 1.61
  49  0.071  0.527  0.431-   5 1.63   8 1.63
  50  0.308  0.742  0.268-   9 1.63  13 1.63
  51  0.379  0.688  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  0.680-  29 1.66  24 1.68
  63  0.558  0.988  0.104- 106 1.00  25 1.61
  64  0.576  0.080  0.441-  26 1.62  15 1.63
  65  0.817  0.195  0.256-  16 1.62  20 1.62
  66  0.785  0.201  0.556-  21 1.64  17 1.64
  67  0.651  0.237  0.108- 107 0.97  18 1.67
  68  0.659  0.325  0.410-  15 1.63  19 1.63
  69  0.879  0.445  0.283-  23 1.62  20 1.62
  70  0.924  0.427  0.586-  21 1.61  29 1.63
  71  0.975  0.329  0.186-  20 1.62   4 1.62
  72  0.947  0.326  0.487-  21 1.58   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 1.66
  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 1.64  24 1.66
  83  0.655  0.736  0.107- 109 0.97  25 1.66
  84  0.648  0.831  0.411-  26 1.62  22 1.62
  85  0.890  0.944  0.281-  16 1.62  27 1.63
  86  0.887  0.978  0.594-  17 1.66  28 1.72
  87  0.985  0.834  0.183-  27 1.62  11 1.62
  88  0.937  0.828  0.486-  12 1.63  28 1.68
  89  0.727  0.909  0.191-  27 1.62  25 1.63
  90  0.693  0.906  0.519-  28 1.64  26 1.66
  91  0.776  0.622  0.360-  22 1.61  23 1.62
  92  0.669  0.581  0.648-  24 1.62  31 1.63
  93  0.520  0.681  0.334-  22 1.62   9 1.62
  94  0.420  0.590  0.680-  31 1.62  10 1.70
  95  0.570  0.343  0.691-  30 1.61  31 1.67
  96  0.540  0.264  0.581- 110 0.98  30 1.65
  97  0.828  0.777  0.698- 112 0.97  24 1.63
  98  0.121  0.367  0.674- 113 0.98  29 1.62
  99  0.170  0.643  0.629- 114 0.98  10 1.65
 100  0.631  0.532  0.762- 115 1.01  31 1.73
 101  0.373  0.685  0.792- 117 0.93 116 1.08
 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  0.732  0.534  0.772- 100 1.01
 116  0.467  0.632  0.802- 101 1.08
 117  0.349  0.694  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
     0.302919120  0.088002150  0.608763030
     0.100588280  0.395321690  0.149466450
     0.093584120  0.379775790  0.462357350
     0.351627540  0.368663690  0.228419640
     0.344942100  0.345256280  0.536162030
     0.129014380  0.629002680  0.381764090
     0.379771060  0.622072670  0.306452210
     0.328987910  0.590011890  0.617790680
     0.113674940  0.893836370  0.146373460
     0.088446230  0.873807900  0.463354090
     0.359778970  0.869567420  0.228284980
     0.345799560  0.839155870  0.539080810
     0.624954360  0.171013630  0.386519890
     0.869625200  0.096726550  0.307991330
     0.814300330  0.121023070  0.616737570
     0.596824860  0.366824000  0.148328510
     0.600177920  0.422503420  0.460775710
     0.847060570  0.345371980  0.229277340
     0.838818050  0.352477550  0.535862780
     0.632333060  0.676639460  0.384935890
     0.876022650  0.602443330  0.304865390
     0.817653450  0.655708830  0.650331410
     0.604131450  0.867349610  0.147390900
     0.590198110  0.922695630  0.463016180
     0.857158160  0.848123600  0.226225730
     0.841625310  0.855069720  0.544507600
     0.965098080  0.385952930  0.651072730
     0.543428690  0.215577190  0.648393110
     0.563134870  0.513623920  0.694528890
     0.071630900  0.015035030  0.103143590
     0.081545470  0.028553750  0.438279890
     0.301517090  0.240574990  0.268205930
     0.298975810  0.186212710  0.552022190
     0.154460790  0.268494270  0.107392780
     0.156230530  0.276387880  0.414780930
     0.418217110  0.489394400  0.267683350
     0.358968400  0.436110510  0.594526760
     0.465228860  0.308741110  0.183883260
     0.448488080  0.374751720  0.480452550
     0.222762120  0.435325040  0.194198260
     0.198750090  0.407115690  0.513181410
     0.267386660  0.070075480  0.356091680
     0.152149860  0.068883870  0.637798690
     0.014060210  0.144516440  0.335923740
     0.897354410  0.229113660  0.658527480
     0.050835280  0.520153610  0.109506800
     0.070946690  0.526909560  0.431064390
     0.308369970  0.741974180  0.268029470
     0.378802000  0.687581510  0.564159820
     0.165848960  0.762435580  0.106451320
     0.144091950  0.778107870  0.411922460
     0.421801500  0.992065710  0.268097030
     0.377103360  0.944829370  0.591187820
     0.476646580  0.809220990  0.185390860
     0.439887790  0.870059420  0.483435260
     0.233567780  0.934800750  0.191968920
     0.186943110  0.862923350  0.519444840
     0.277130490  0.577188220  0.358219160
     0.028776840  0.642126010  0.326783080
     0.918816190  0.535170990  0.679521720
     0.558020050  0.987633710  0.104312280
     0.575597370  0.080080930  0.441298820
     0.817485420  0.194736880  0.256287820
     0.785241620  0.200509210  0.556135600
     0.650547020  0.236646640  0.108075400
     0.658864220  0.324513710  0.410010080
     0.879132240  0.444710860  0.283357100
     0.924121470  0.426971230  0.585770060
     0.975171350  0.329144490  0.185693880
     0.946510770  0.326317920  0.486924250
     0.716320310  0.405134160  0.194347980
     0.706075350  0.435096150  0.514391250
     0.758857240  0.097326340  0.359627710
     0.667885070  0.098841570  0.650626910
     0.508313220  0.185781620  0.337721450
     0.393501620  0.151961540  0.661787700
     0.554252460  0.488826760  0.105519570
     0.587921280  0.578851370  0.437868720
     0.826210130  0.695515520  0.251228870
     0.839523980  0.717371860  0.585067820
     0.654662910  0.735694320  0.107311550
     0.648495940  0.830549300  0.410731260
     0.889620620  0.944438600  0.281373530
     0.886859340  0.977607470  0.593665090
     0.985159100  0.834446620  0.182666500
     0.936706760  0.828426050  0.485808030
     0.726827210  0.909363450  0.191433660
     0.693316110  0.905718500  0.519077010
     0.776272950  0.621851440  0.359577360
     0.669405040  0.580525590  0.648300320
     0.520238550  0.681272050  0.334016810
     0.420453920  0.589949180  0.679598800
     0.569949630  0.342883820  0.690960740
     0.539868920  0.264035340  0.580905680
     0.827554760  0.777122030  0.698260880
     0.120931260  0.366889020  0.674116820
     0.170450870  0.642947840  0.628885070
     0.631176340  0.531524800  0.762173430
     0.373109550  0.685319470  0.792282980
     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
     0.615002360  0.224662020  0.558219790
     0.082050320  0.012093820  0.619550720
     0.766616240  0.855460470  0.694285090
     0.149953900  0.270869260  0.676104450
     0.126879650  0.610335100  0.663981660
     0.732319540  0.533530950  0.771902920
     0.466703590  0.631577130  0.802236900
     0.348778790  0.694150850  0.754076830

  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
   0.30291912  0.08800215  0.60876303
   0.10058828  0.39532169  0.14946645
   0.09358412  0.37977579  0.46235735
   0.35162754  0.36866369  0.22841964
   0.34494210  0.34525628  0.53616203
   0.12901438  0.62900268  0.38176409
   0.37977106  0.62207267  0.30645221
   0.32898791  0.59001189  0.61779068
   0.11367494  0.89383637  0.14637346
   0.08844623  0.87380790  0.46335409
   0.35977897  0.86956742  0.22828498
   0.34579956  0.83915587  0.53908081
   0.62495436  0.17101363  0.38651989
   0.86962520  0.09672655  0.30799133
   0.81430033  0.12102307  0.61673757
   0.59682486  0.36682400  0.14832851
   0.60017792  0.42250342  0.46077571
   0.84706057  0.34537198  0.22927734
   0.83881805  0.35247755  0.53586278
   0.63233306  0.67663946  0.38493589
   0.87602265  0.60244333  0.30486539
   0.81765345  0.65570883  0.65033141
   0.60413145  0.86734961  0.14739090
   0.59019811  0.92269563  0.46301618
   0.85715816  0.84812360  0.22622573
   0.84162531  0.85506972  0.54450760
   0.96509808  0.38595293  0.65107273
   0.54342869  0.21557719  0.64839311
   0.56313487  0.51362392  0.69452889
   0.07163090  0.01503503  0.10314359
   0.08154547  0.02855375  0.43827989
   0.30151709  0.24057499  0.26820593
   0.29897581  0.18621271  0.55202219
   0.15446079  0.26849427  0.10739278
   0.15623053  0.27638788  0.41478093
   0.41821711  0.48939440  0.26768335
   0.35896840  0.43611051  0.59452676
   0.46522886  0.30874111  0.18388326
   0.44848808  0.37475172  0.48045255
   0.22276212  0.43532504  0.19419826
   0.19875009  0.40711569  0.51318141
   0.26738666  0.07007548  0.35609168
   0.15214986  0.06888387  0.63779869
   0.01406021  0.14451644  0.33592374
   0.89735441  0.22911366  0.65852748
   0.05083528  0.52015361  0.10950680
   0.07094669  0.52690956  0.43106439
   0.30836997  0.74197418  0.26802947
   0.37880200  0.68758151  0.56415982
   0.16584896  0.76243558  0.10645132
   0.14409195  0.77810787  0.41192246
   0.42180150  0.99206571  0.26809703
   0.37710336  0.94482937  0.59118782
   0.47664658  0.80922099  0.18539086
   0.43988779  0.87005942  0.48343526
   0.23356778  0.93480075  0.19196892
   0.18694311  0.86292335  0.51944484
   0.27713049  0.57718822  0.35821916
   0.02877684  0.64212601  0.32678308
   0.91881619  0.53517099  0.67952172
   0.55802005  0.98763371  0.10431228
   0.57559737  0.08008093  0.44129882
   0.81748542  0.19473688  0.25628782
   0.78524162  0.20050921  0.55613560
   0.65054702  0.23664664  0.10807540
   0.65886422  0.32451371  0.41001008
   0.87913224  0.44471086  0.28335710
   0.92412147  0.42697123  0.58577006
   0.97517135  0.32914449  0.18569388
   0.94651077  0.32631792  0.48692425
   0.71632031  0.40513416  0.19434798
   0.70607535  0.43509615  0.51439125
   0.75885724  0.09732634  0.35962771
   0.66788507  0.09884157  0.65062691
   0.50831322  0.18578162  0.33772145
   0.39350162  0.15196154  0.66178770
   0.55425246  0.48882676  0.10551957
   0.58792128  0.57885137  0.43786872
   0.82621013  0.69551552  0.25122887
   0.83952398  0.71737186  0.58506782
   0.65466291  0.73569432  0.10731155
   0.64849594  0.83054930  0.41073126
   0.88962062  0.94443860  0.28137353
   0.88685934  0.97760747  0.59366509
   0.98515910  0.83444662  0.18266650
   0.93670676  0.82842605  0.48580803
   0.72682721  0.90936345  0.19143366
   0.69331611  0.90571850  0.51907701
   0.77627295  0.62185144  0.35957736
   0.66940504  0.58052559  0.64830032
   0.52023855  0.68127205  0.33401681
   0.42045392  0.58994918  0.67959880
   0.56994963  0.34288382  0.69096074
   0.53986892  0.26403534  0.58090568
   0.82755476  0.77712203  0.69826088
   0.12093126  0.36688902  0.67411682
   0.17045087  0.64294784  0.62888507
   0.63117634  0.53152480  0.76217343
   0.37310955  0.68531947  0.79228298
   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
   0.61500236  0.22466202  0.55821979
   0.08205032  0.01209382  0.61955072
   0.76661624  0.85546047  0.69428509
   0.14995390  0.27086926  0.67610445
   0.12687965  0.61033510  0.66398166
   0.73231954  0.53353095  0.77190292
   0.46670359  0.63157713  0.80223690
   0.34877879  0.69415085  0.75407683
 
 position of ions in cartesian coordinates  (Angst):
   1.24931020  1.24608630  9.03853857
   3.64318902  1.18663182  7.19093193
   2.95174084  0.85752111 14.26190546
   0.98016439  3.85214105  3.50165216
   0.91191361  3.70065683 10.83196004
   3.42637127  3.59237697  5.35134223
   3.36122620  3.36428767 12.56103247
   1.25715740  6.12920339  8.94384694
   3.70061074  6.06167516  7.17946431
   3.20576347  5.74926466 14.47340236
   1.10768499  8.70982762  3.42919058
   0.86184837  8.51466380 10.85531135
   3.50580141  8.47334320  5.34818746
   3.36958157  8.17700333 12.62941271
   6.08975527  1.66641154  9.05526430
   8.47390623  0.94253446  7.21552232
   7.93480299  1.17928752 14.44873043
   5.81565242  3.57445044  3.47499287
   5.84832571  4.11700853 10.79490589
   8.25402925  3.36541509  5.37143615
   8.17371150  3.43465404 12.55402173
   6.16165568  6.59339142  9.01815485
   8.53624503  5.87040059  7.14228880
   7.96747687  6.38943667 15.23575617
   5.88685017  8.45173215  3.45302684
   5.75107925  8.99104148 10.84739490
   8.35242340  8.26438776  5.29994401
   8.20106634  8.33207297 12.75654981
   9.40422452  3.76084885 15.25312358
   5.29534305  2.10065312 15.19034630
   5.48736638  5.00491584 16.27120059
   0.69799441  0.14650614  2.41641502
   0.79460515  0.27823688 10.26788101
   2.93807901  2.34423969  6.28344270
   2.91331596  1.81451623 12.93259922
   1.50511537  2.61629409  2.51596368
   1.52236028  2.69321195  9.71735490
   4.07524135  4.76881564  6.27119987
   3.49790296  4.24960036 13.92838268
   4.53333889  3.00847217  4.30795817
   4.37021137  3.65170068 11.25588860
   2.17066538  4.24194649  4.54961469
   1.93668448  3.96706556 12.02264986
   2.60550118  0.68283790  8.34240193
   1.48259692  0.67122647 14.94214361
   0.13700719  1.40821444  7.86991389
   8.74410852  2.23255682 15.42777107
   0.49535524  5.06854322  2.56549027
   0.69132725  5.13437536 10.09883859
   3.00485567  7.23003384  6.27930865
   3.69116790  6.70001426 13.21695573
   1.61608534  7.42941627  2.49390746
   1.40407807  7.58213208  9.65038758
   4.11016879  9.66700574  6.28089143
   3.67461581  9.20671973 13.85015907
   4.64459680  7.88530828  4.34327774
   4.28640739  8.47813741 11.32576657
   2.27595919  9.10899764  4.49738643
   1.82163349  8.40860126 12.16938749
   2.70044818  5.62430672  8.39224385
   0.28041074  6.25708132  7.65576943
   8.95323898  5.21487738 15.91961741
   5.43752593  9.62381891  2.44379472
   5.60880496  0.78033421 10.33860754
   7.96583953  1.89757847  6.00422903
   7.65164562  1.95382591 13.02896687
   6.33913834  2.30596059  2.53195589
   6.42018380  3.16216543  9.60558495
   8.56654587  4.33340493  6.63839946
   9.00493532  4.16054430 13.72323352
   9.50238169  3.20728924  4.35037680
   9.22310383  3.17974623 11.40750551
   6.98005432  3.94775690  4.55312228
   6.88022415  4.23971612 12.05099360
   7.39454778  0.94837900  8.42524291
   6.50808585  0.96314389 15.24267905
   4.95316668  1.81031556  7.91203006
   3.83440571  1.48076187 15.50415046
   5.40081333  4.76328437  2.47207872
   5.72889309  5.64051298 10.25824825
   8.05085589  6.77732579  5.88570957
   8.18059031  6.99030096 13.70678167
   6.37924489  7.16884088  2.51406065
   6.31915196  8.09313815  9.62248053
   8.66874800  9.20291194  6.59192902
   8.64184120  9.52612002 13.90819576
   9.59970552  8.13111489  4.27945231
   9.12757042  8.07244853 11.38135507
   7.08243692  8.86112845  4.48484653
   6.75589404  8.82561089 12.16077009
   7.56425203  6.05951942  8.42406333
   6.52289692  5.65682712 15.18817244
   5.06937091  6.63853286  7.82523894
   4.09703754  5.74865359 15.92142321
   5.55377158  3.34116966 16.18760711
   5.26065551  2.57284484 13.60927238
   8.06395840  7.57252574 16.35863245
   1.17839290  3.57508402 15.79299314
   1.66092782  6.26508950 14.73331818
   6.15038423  5.17934774 17.85595522
   3.63569885  6.67797222 18.56135212
   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
   5.99277980  2.18917861 13.07779461
   0.79952457  0.11784605 14.51463601
   7.47015396  8.33588057 16.26548892
   1.46119879  2.63943675 15.83955870
   1.23635591  5.94730052 15.55554986
   7.13595594  5.19889631 18.08389460
   4.54770913  6.15428966 18.79454938
   3.39861214  6.76402801 17.66627067
 


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


 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   426145. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12079. 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) : 0.4227030E+04  (-0.2385845E+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  =     45865.39674772
  -Hartree energ DENC   =    -75978.92679567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.40300883
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =        -0.02474804
  eigenvalues    EBANDS =     -1931.87835616
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4227.02977308 eV

  energy without entropy =     4227.05452112  energy(sigma->0) =     4227.03802243


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




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



 eigenvalue-minimisations  :  3366
 total energy-change (2. order) :-0.4656694E+04  (-0.4556433E+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  =     45865.39674772
  -Hartree energ DENC   =    -75978.92679567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.40300883
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01466659
  eigenvalues    EBANDS =     -6588.61136237
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -429.66381850 eV

  energy without entropy =     -429.67848509  energy(sigma->0) =     -429.66870736


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5128892E+03  (-0.5106719E+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  =     45865.39674772
  -Hartree energ DENC   =    -75978.92679567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.40300883
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01525331
  eigenvalues    EBANDS =     -7101.50117627
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -942.55304568 eV

  energy without entropy =     -942.56829899  energy(sigma->0) =     -942.55813012


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.1226115E+02  (-0.1221536E+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  =     45865.39674772
  -Hartree energ DENC   =    -75978.92679567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.40300883
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01534547
  eigenvalues    EBANDS =     -7113.76241490
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -954.81419215 eV

  energy without entropy =     -954.82953762  energy(sigma->0) =     -954.81930730


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.4044226E+00  (-0.4038871E+00)
 number of electron     559.9999648 magnetization 
 augmentation part       51.8831344 magnetization 

 Broyden mixing:
  rms(total) = 0.81173E+01    rms(broyden)= 0.81117E+01
  rms(prec ) = 0.84296E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45865.39674772
  -Hartree energ DENC   =    -75978.92679567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.40300883
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01526592
  eigenvalues    EBANDS =     -7114.16675798
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.21861478 eV

  energy without entropy =     -955.23388070  energy(sigma->0) =     -955.22370342


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) : 0.1081495E+03  (-0.4716936E+02)
 number of electron     559.9999706 magnetization 
 augmentation part       42.2251687 magnetization 

 Broyden mixing:
  rms(total) = 0.37587E+01    rms(broyden)= 0.37564E+01
  rms(prec ) = 0.37914E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1327
  1.1327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45865.39674772
  -Hartree energ DENC   =    -77283.73863678
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.34788391
  PAW double counting   =     45858.58831868   -45461.94613898
  entropy T*S    EENTRO =         0.01159583
  eigenvalues    EBANDS =     -5761.44607702
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.06913566 eV

  energy without entropy =     -847.08073149  energy(sigma->0) =     -847.07300094


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




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



 eigenvalue-minimisations  :  3534
 total energy-change (2. order) : 0.4476030E+00  (-0.1449209E+01)
 number of electron     559.9999708 magnetization 
 augmentation part       41.5537565 magnetization 

 Broyden mixing:
  rms(total) = 0.14621E+01    rms(broyden)= 0.14619E+01
  rms(prec ) = 0.14900E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2774
  1.2774  1.2774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45865.39674772
  -Hartree energ DENC   =    -77489.22302748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1810.36717034
  PAW double counting   =     65409.73522564   -65012.74048955
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5566.88592621
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.62153271 eV

  energy without entropy =     -846.63312855  energy(sigma->0) =     -846.62539799


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) : 0.3258752E+00  (-0.9840284E-01)
 number of electron     559.9999708 magnetization 
 augmentation part       41.7648770 magnetization 

 Broyden mixing:
  rms(total) = 0.59468E+00    rms(broyden)= 0.59466E+00
  rms(prec ) = 0.61184E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5538
  1.0847  1.0847  2.4918

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45865.39674772
  -Hartree energ DENC   =    -77584.94470724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1814.30706727
  PAW double counting   =     75401.10959714   -75004.17977951
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5474.71334974
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.29565753 eV

  energy without entropy =     -846.30725338  energy(sigma->0) =     -846.29952282


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.3829767E-01  (-0.4123557E-01)
 number of electron     559.9999708 magnetization 
 augmentation part       41.6896259 magnetization 

 Broyden mixing:
  rms(total) = 0.85625E-01    rms(broyden)= 0.85580E-01
  rms(prec ) = 0.95896E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4848
  2.5248  1.3531  1.0306  1.0306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45865.39674772
  -Hartree energ DENC   =    -77707.56813686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.17262487
  PAW double counting   =     83190.21369342   -82793.85307293
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5357.34798292
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.25735986 eV

  energy without entropy =     -846.26895571  energy(sigma->0) =     -846.26122514


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




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



 eigenvalue-minimisations  :  3156
 total energy-change (2. order) :-0.7163617E-02  (-0.6589955E-02)
 number of electron     559.9999708 magnetization 
 augmentation part       41.6497360 magnetization 

 Broyden mixing:
  rms(total) = 0.60142E-01    rms(broyden)= 0.60115E-01
  rms(prec ) = 0.68105E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3790
  2.5587  1.6010  1.0112  1.0112  0.7131

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45865.39674772
  -Hartree energ DENC   =    -77730.10246076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.73280344
  PAW double counting   =     82832.95919473   -82436.56598273
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5335.41359271
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.26452348 eV

  energy without entropy =     -846.27611933  energy(sigma->0) =     -846.26838876


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




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



 eigenvalue-minimisations  :  3138
 total energy-change (2. order) :-0.2758719E-03  (-0.6386778E-03)
 number of electron     559.9999708 magnetization 
 augmentation part       41.6619430 magnetization 

 Broyden mixing:
  rms(total) = 0.33139E-01    rms(broyden)= 0.33136E-01
  rms(prec ) = 0.41780E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4772
  2.5132  2.2749  1.0272  1.0272  1.0103  1.0103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45865.39674772
  -Hartree energ DENC   =    -77741.17223995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.84683516
  PAW double counting   =     82606.56134912   -82210.08590720
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5324.54035104
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.26479935 eV

  energy without entropy =     -846.27639520  energy(sigma->0) =     -846.26866463


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




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



 eigenvalue-minimisations  :  3075
 total energy-change (2. order) :-0.1578419E-02  (-0.6405377E-03)
 number of electron     559.9999708 magnetization 
 augmentation part       41.6618688 magnetization 

 Broyden mixing:
  rms(total) = 0.11288E-01    rms(broyden)= 0.11277E-01
  rms(prec ) = 0.20326E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5063
  2.9578  2.5183  1.1484  1.1484  0.9252  0.9230  0.9230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45865.39674772
  -Hartree energ DENC   =    -77758.29432804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.99753405
  PAW double counting   =     82262.80379144   -81866.25909093
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5307.63979886
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.26637777 eV

  energy without entropy =     -846.27797362  energy(sigma->0) =     -846.27024305


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




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



 eigenvalue-minimisations  :  3165
 total energy-change (2. order) :-0.3272556E-02  (-0.4194422E-03)
 number of electron     559.9999708 magnetization 
 augmentation part       41.6667395 magnetization 

 Broyden mixing:
  rms(total) = 0.13008E-01    rms(broyden)= 0.13002E-01
  rms(prec ) = 0.17115E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4956
  3.0917  2.5409  1.1179  1.1179  1.1588  1.1588  0.8895  0.8895

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45865.39674772
  -Hartree energ DENC   =    -77770.78415909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.06936248
  PAW double counting   =     82167.15693696   -81770.56668470
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5295.27062052
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.26965033 eV

  energy without entropy =     -846.28124617  energy(sigma->0) =     -846.27351561


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




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



 eigenvalue-minimisations  :  3093
 total energy-change (2. order) :-0.3738901E-02  (-0.2437210E-03)
 number of electron     559.9999708 magnetization 
 augmentation part       41.6654667 magnetization 

 Broyden mixing:
  rms(total) = 0.89033E-02    rms(broyden)= 0.88956E-02
  rms(prec ) = 0.11823E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5907
  3.4431  2.4588  2.1359  1.1491  1.1491  1.0430  0.9248  1.0064  1.0064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45865.39674772
  -Hartree energ DENC   =    -77778.02171414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.09659969
  PAW double counting   =     82217.33439176   -81820.74732915
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5288.06085194
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.27338923 eV

  energy without entropy =     -846.28498507  energy(sigma->0) =     -846.27725451


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) :-0.4585474E-02  (-0.1133120E-03)
 number of electron     559.9999708 magnetization 
 augmentation part       41.6639415 magnetization 

 Broyden mixing:
  rms(total) = 0.35353E-02    rms(broyden)= 0.35293E-02
  rms(prec ) = 0.53100E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7203
  4.8520  2.7780  2.4816  1.0732  1.0732  1.0945  1.0945  0.8896  0.9333  0.9333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45865.39674772
  -Hartree energ DENC   =    -77786.63532447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.13111922
  PAW double counting   =     82305.91717223   -81909.33561324
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5279.48084299
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.27797470 eV

  energy without entropy =     -846.28957055  energy(sigma->0) =     -846.28183998


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




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



 eigenvalue-minimisations  :  3138
 total energy-change (2. order) :-0.2167387E-02  (-0.4102355E-04)
 number of electron     559.9999708 magnetization 
 augmentation part       41.6627053 magnetization 

 Broyden mixing:
  rms(total) = 0.36131E-02    rms(broyden)= 0.36118E-02
  rms(prec ) = 0.42376E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7209
  5.3465  2.8193  2.4652  1.0452  1.0452  1.2889  1.0103  1.0103  1.0868  0.9620
  0.8499

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45865.39674772
  -Hartree energ DENC   =    -77790.87359484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.13680061
  PAW double counting   =     82322.60176218   -81926.02512766
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5275.24549694
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.28014209 eV

  energy without entropy =     -846.29173794  energy(sigma->0) =     -846.28400737


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) :-0.9516557E-03  (-0.2061961E-04)
 number of electron     559.9999708 magnetization 
 augmentation part       41.6627807 magnetization 

 Broyden mixing:
  rms(total) = 0.25418E-02    rms(broyden)= 0.25401E-02
  rms(prec ) = 0.29865E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7113
  5.6129  2.8095  2.4510  1.3558  1.2360  1.2360  1.0354  1.0354  0.8914  0.8914
  0.9902  0.9902

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45865.39674772
  -Hartree energ DENC   =    -77791.87259115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.13256100
  PAW double counting   =     82306.88706639   -81910.31113427
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5274.24251027
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.28109374 eV

  energy without entropy =     -846.29268959  energy(sigma->0) =     -846.28495903


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




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



 eigenvalue-minimisations  :  2436
 total energy-change (2. order) :-0.6416317E-03  (-0.3045676E-05)
 number of electron     559.9999708 magnetization 
 augmentation part       41.6630987 magnetization 

 Broyden mixing:
  rms(total) = 0.12193E-02    rms(broyden)= 0.12190E-02
  rms(prec ) = 0.15965E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8646
  6.9183  3.1776  2.5477  2.4319  0.9717  0.9717  1.1575  1.1575  0.8721  1.0419
  1.0419  0.9753  0.9753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45865.39674772
  -Hartree energ DENC   =    -77792.51403593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.12927027
  PAW double counting   =     82296.99421966   -81900.41850014
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5273.59820378
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.28173538 eV

  energy without entropy =     -846.29333122  energy(sigma->0) =     -846.28560066


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




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



 eigenvalue-minimisations  :  2679
 total energy-change (2. order) :-0.5136802E-03  (-0.3850610E-05)
 number of electron     559.9999708 magnetization 
 augmentation part       41.6633755 magnetization 

 Broyden mixing:
  rms(total) = 0.62437E-03    rms(broyden)= 0.62350E-03
  rms(prec ) = 0.78342E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8616
  7.1346  3.4053  2.5995  2.4649  0.9800  0.9800  1.2316  1.2316  1.0284  1.0284
  1.0965  1.0965  0.8924  0.8924

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45865.39674772
  -Hartree energ DENC   =    -77793.20939239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.12674152
  PAW double counting   =     82291.81823615   -81895.24325412
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5272.90009477
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.28224906 eV

  energy without entropy =     -846.29384490  energy(sigma->0) =     -846.28611434


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




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



 eigenvalue-minimisations  :  2526
 total energy-change (2. order) :-0.1041636E-03  (-0.2778527E-05)
 number of electron     559.9999708 magnetization 
 augmentation part       41.6631703 magnetization 

 Broyden mixing:
  rms(total) = 0.61890E-03    rms(broyden)= 0.61792E-03
  rms(prec ) = 0.69335E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8258
  7.3867  3.5567  2.8047  2.4699  0.9736  0.9736  1.2180  1.2180  1.2333  0.9509
  0.9509  1.0803  0.9834  0.8087  0.7785

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45865.39674772
  -Hartree energ DENC   =    -77793.34329114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.12887168
  PAW double counting   =     82293.08040164   -81896.50507717
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5272.76877278
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.28235322 eV

  energy without entropy =     -846.29394907  energy(sigma->0) =     -846.28621850


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




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



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.3458682E-04  (-0.3659113E-06)
 number of electron     559.9999708 magnetization 
 augmentation part       41.6633041 magnetization 

 Broyden mixing:
  rms(total) = 0.56144E-03    rms(broyden)= 0.56141E-03
  rms(prec ) = 0.60603E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8073
  7.3410  3.6746  2.7818  2.4437  1.6274  1.2024  1.2024  1.0339  1.0339  0.8764
  0.9300  0.9300  0.9844  0.9844  0.9354  0.9354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45865.39674772
  -Hartree energ DENC   =    -77793.38193548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.12857803
  PAW double counting   =     82292.14064855   -81895.56431526
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5272.73087819
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.28238781 eV

  energy without entropy =     -846.29398365  energy(sigma->0) =     -846.28625309


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




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



 eigenvalue-minimisations  :  1977
 total energy-change (2. order) :-0.1701142E-04  (-0.1710707E-06)
 number of electron     559.9999708 magnetization 
 augmentation part       41.6633293 magnetization 

 Broyden mixing:
  rms(total) = 0.28260E-03    rms(broyden)= 0.28251E-03
  rms(prec ) = 0.31796E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9012
  7.6742  4.6241  2.9323  2.5073  2.2583  0.9851  0.9851  1.0364  1.0364  1.2165
  1.2165  1.1095  1.0164  1.0164  0.9785  0.8639  0.8639

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45865.39674772
  -Hartree energ DENC   =    -77793.40627907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.12904338
  PAW double counting   =     82293.95474471   -81897.37804883
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5272.70737956
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.28240482 eV

  energy without entropy =     -846.29400067  energy(sigma->0) =     -846.28627010


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




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



 eigenvalue-minimisations  :  2004
 total energy-change (2. order) :-0.1209243E-04  (-0.1702902E-06)
 number of electron     559.9999708 magnetization 
 augmentation part       41.6632797 magnetization 

 Broyden mixing:
  rms(total) = 0.87666E-04    rms(broyden)= 0.87435E-04
  rms(prec ) = 0.11092E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8999
  7.9455  4.7561  2.8745  2.4904  2.4253  1.4907  1.0746  1.0746  0.9841  0.9841
  1.1847  1.1847  1.0351  1.0351  0.9131  0.9131  0.8741  0.9583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45865.39674772
  -Hartree energ DENC   =    -77793.47529886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.13008369
  PAW double counting   =     82294.51476472   -81897.93780484
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5272.63967618
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.28241691 eV

  energy without entropy =     -846.29401276  energy(sigma->0) =     -846.28628219


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




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



 eigenvalue-minimisations  :  2022
 total energy-change (2. order) :-0.1800378E-05  (-0.5575332E-07)
 number of electron     559.9999708 magnetization 
 augmentation part       41.6632797 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45865.39674772
  -Hartree energ DENC   =    -77793.50307872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.13019999
  PAW double counting   =     82294.74147188   -81898.16460766
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5272.61191875
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.28241871 eV

  energy without entropy =     -846.29401456  energy(sigma->0) =     -846.28628399


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




 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 -90.3139       2 -90.3070       3 -90.2699       4 -89.9562       5 -90.0748
       6 -90.2258       7 -90.4603       8 -90.1930       9 -90.2493      10 -90.5273
      11 -89.9279      12 -90.4429      13 -90.2131      14 -90.3899      15 -90.4644
      16 -90.2869      17 -91.1650      18 -89.9712      19 -90.4039      20 -90.1968
      21 -90.4593      22 -90.2516      23 -90.1793      24 -90.5721      25 -89.9495
      26 -90.5927      27 -90.1905      28 -91.1986      29 -90.7617      30 -90.5697
      31 -90.7134      32 -75.4415      33 -76.3151      34 -76.1575      35 -76.0480
      36 -76.4562      37 -76.1325      38 -76.1498      39 -76.0374      40 -76.0649
      41 -76.2599      42 -76.0734      43 -75.7601      44 -76.2041      45 -76.3225
      46 -76.2021      47 -76.7038      48 -75.4712      49 -75.9843      50 -76.1093
      51 -76.2635      52 -76.4230      53 -76.2282      54 -76.1655      55 -76.2816
      56 -76.0524      57 -76.3692      58 -76.0528      59 -76.4081      60 -76.1296
      61 -76.0811      62 -76.4472      63 -75.4722      64 -76.5218      65 -76.1385
      66 -76.9201      67 -76.5092      68 -76.4384      69 -76.1228      70 -76.5783
      71 -76.0751      72 -76.3689      73 -76.0599      74 -76.5475      75 -76.2798
      76 -76.7568      77 -76.2980      78 -76.3922      79 -75.4990      80 -76.1214
      81 -76.0941      82 -76.4998      83 -76.4922      84 -76.2546      85 -76.1654
      86 -76.9302      87 -76.0506      88 -76.5337      89 -76.0420      90 -76.4963
      91 -76.1870      92 -76.1867      93 -76.1976      94 -76.5906      95 -76.4305
      96 -76.5594      97 -76.2473      98 -76.3983      99 -76.2253     100 -75.8750
     101 -74.6394     102 -38.9291     103 -40.6651     104 -38.9655     105 -40.6171
     106 -38.9447     107 -40.7135     108 -38.9744     109 -40.6940     110 -40.4911
     111 -40.3293     112 -40.5195     113 -40.2855     114 -40.2221     115 -39.8671
     116 -37.8953     117 -39.4682
 
 
 
 E-fermi :  -1.1700     XC(G=0):  -6.1541     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4293      2.00000
      2     -21.8852      2.00000
      3     -21.8587      2.00000
      4     -21.7103      2.00000
      5     -21.6297      2.00000
      6     -21.6058      2.00000
      7     -21.5645      2.00000
      8     -21.4874      2.00000
      9     -21.4221      2.00000
     10     -21.4176      2.00000
     11     -21.3923      2.00000
     12     -21.3638      2.00000
     13     -21.3097      2.00000
     14     -21.2405      2.00000
     15     -21.1342      2.00000
     16     -21.1087      2.00000
     17     -21.1023      2.00000
     18     -21.0892      2.00000
     19     -21.0280      2.00000
     20     -20.9658      2.00000
     21     -20.9588      2.00000
     22     -20.8835      2.00000
     23     -20.8569      2.00000
     24     -20.7877      2.00000
     25     -20.7743      2.00000
     26     -20.6747      2.00000
     27     -20.6541      2.00000
     28     -20.5729      2.00000
     29     -20.5453      2.00000
     30     -20.5123      2.00000
     31     -20.4257      2.00000
     32     -20.3886      2.00000
     33     -20.3651      2.00000
     34     -20.3360      2.00000
     35     -20.3059      2.00000
     36     -20.2894      2.00000
     37     -20.2673      2.00000
     38     -20.2240      2.00000
     39     -20.1641      2.00000
     40     -20.1555      2.00000
     41     -20.1419      2.00000
     42     -20.1383      2.00000
     43     -20.1031      2.00000
     44     -20.0850      2.00000
     45     -20.0620      2.00000
     46     -20.0106      2.00000
     47     -19.9916      2.00000
     48     -19.9752      2.00000
     49     -19.9601      2.00000
     50     -19.9175      2.00000
     51     -19.8982      2.00000
     52     -19.8933      2.00000
     53     -19.8695      2.00000
     54     -19.8614      2.00000
     55     -19.8208      2.00000
     56     -19.8138      2.00000
     57     -19.7869      2.00000
     58     -19.7735      2.00000
     59     -19.7635      2.00000
     60     -19.7453      2.00000
     61     -19.7394      2.00000
     62     -19.7097      2.00000
     63     -19.6996      2.00000
     64     -19.6860      2.00000
     65     -19.6640      2.00000
     66     -19.6571      2.00000
     67     -19.5805      2.00000
     68     -19.5581      2.00000
     69     -19.5496      2.00000
     70     -19.0348      2.00000
     71     -11.7296      2.00000
     72     -11.2880      2.00000
     73     -11.1691      2.00000
     74     -10.9602      2.00000
     75     -10.9430      2.00000
     76     -10.9195      2.00000
     77     -10.8470      2.00000
     78     -10.7902      2.00000
     79     -10.7767      2.00000
     80     -10.7518      2.00000
     81     -10.4981      2.00000
     82     -10.0896      2.00000
     83     -10.0116      2.00000
     84      -9.9767      2.00000
     85      -9.9729      2.00000
     86      -9.9565      2.00000
     87      -9.9447      2.00000
     88      -9.8778      2.00000
     89      -9.8715      2.00000
     90      -9.7049      2.00000
     91      -9.6609      2.00000
     92      -9.4776      2.00000
     93      -9.1382      2.00000
     94      -9.0705      2.00000
     95      -8.9592      2.00000
     96      -8.9326      2.00000
     97      -8.8674      2.00000
     98      -8.8252      2.00000
     99      -8.7788      2.00000
    100      -8.7415      2.00000
    101      -8.7217      2.00000
    102      -8.6019      2.00000
    103      -8.5426      2.00000
    104      -8.5154      2.00000
    105      -8.4400      2.00000
    106      -8.3440      2.00000
    107      -8.3048      2.00000
    108      -8.2701      2.00000
    109      -8.1404      2.00000
    110      -8.1261      2.00000
    111      -8.0910      2.00000
    112      -8.0494      2.00000
    113      -8.0315      2.00000
    114      -8.0010      2.00000
    115      -7.9893      2.00000
    116      -7.9701      2.00000
    117      -7.9539      2.00000
    118      -7.9038      2.00000
    119      -7.8968      2.00000
    120      -7.8907      2.00000
    121      -7.8589      2.00000
    122      -7.8356      2.00000
    123      -7.8116      2.00000
    124      -7.7959      2.00000
    125      -7.7493      2.00000
    126      -7.7047      2.00000
    127      -7.6954      2.00000
    128      -7.6566      2.00000
    129      -7.6213      2.00000
    130      -7.6013      2.00000
    131      -7.5753      2.00000
    132      -7.5548      2.00000
    133      -7.4913      2.00000
    134      -7.4832      2.00000
    135      -7.4338      2.00000
    136      -7.4152      2.00000
    137      -7.3887      2.00000
    138      -7.2837      2.00000
    139      -7.2251      2.00000
    140      -7.1048      2.00000
    141      -6.9244      2.00000
    142      -6.6515      2.00000
    143      -6.2262      2.00000
    144      -6.0066      2.00000
    145      -5.8659      2.00000
    146      -5.8038      2.00000
    147      -5.7562      2.00000
    148      -5.7011      2.00000
    149      -5.6916      2.00000
    150      -5.6719      2.00000
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    152      -5.6137      2.00000
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    154      -5.5220      2.00000
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    156      -5.4751      2.00000
    157      -5.4622      2.00000
    158      -5.4519      2.00000
    159      -5.3982      2.00000
    160      -5.3851      2.00000
    161      -5.3750      2.00000
    162      -5.3679      2.00000
    163      -5.3488      2.00000
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    165      -5.2503      2.00000
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    180      -4.8560      2.00000
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    187      -4.7091      2.00000
    188      -4.7016      2.00000
    189      -4.6927      2.00000
    190      -4.6478      2.00000
    191      -4.6128      2.00000
    192      -4.6054      2.00000
    193      -4.5779      2.00000
    194      -4.5587      2.00000
    195      -4.5267      2.00000
    196      -4.5177      2.00000
    197      -4.4946      2.00000
    198      -4.4871      2.00000
    199      -4.4513      2.00000
    200      -4.4145      2.00000
    201      -4.3956      2.00000
    202      -4.3734      2.00000
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    206      -4.2969      2.00000
    207      -4.2853      2.00000
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    210      -4.2224      2.00000
    211      -4.1852      2.00000
    212      -4.1503      2.00000
    213      -4.1360      2.00000
    214      -4.0955      2.00000
    215      -4.0765      2.00000
    216      -4.0400      2.00000
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    218      -3.9782      2.00000
    219      -3.9405      2.00000
    220      -3.9240      2.00000
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    230      -3.7294      2.00000
    231      -3.7192      2.00000
    232      -3.7021      2.00000
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    236      -3.5977      2.00000
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    240      -3.5040      2.00000
    241      -3.4812      2.00000
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    244      -3.4017      2.00000
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    249      -3.3019      2.00000
    250      -3.2800      2.00000
    251      -3.2494      2.00000
    252      -3.2233      2.00000
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    254      -3.1850      2.00000
    255      -3.1507      2.00000
    256      -3.1293      2.00000
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    262      -3.0249      2.00000
    263      -3.0075      2.00000
    264      -3.0024      2.00000
    265      -2.9766      2.00000
    266      -2.9623      2.00000
    267      -2.8827      2.00000
    268      -2.8584      2.00000
    269      -2.8507      2.00000
    270      -2.8183      2.00000
    271      -2.7432      2.00000
    272      -2.7217      2.00000
    273      -2.7012      2.00000
    274      -2.6677      2.00000
    275      -2.5642      2.00000
    276      -2.5061      2.00000
    277      -2.4968      2.00000
    278      -2.4536      2.00000
    279      -2.4283      2.00000
    280      -1.3385      2.00013
    281       2.5358     -0.00000
    282       3.1313     -0.00000
    283       3.5859     -0.00000
    284       3.8671     -0.00000
    285       4.3692      0.00000
    286       4.4605      0.00000
    287       4.4918      0.00000
    288       4.5717      0.00000
    289       4.6022      0.00000
    290       4.7736      0.00000
    291       4.8377      0.00000
    292       4.9039      0.00000
    293       5.1595      0.00000
    294       5.1917      0.00000
    295       5.2306      0.00000
    296       5.2876      0.00000
    297       5.3441      0.00000
    298       5.3608      0.00000
    299       5.4035      0.00000
    300       5.4616      0.00000
    301       5.5734      0.00000
    302       5.6297      0.00000
    303       5.6840      0.00000
    304       5.7428      0.00000
    305       5.8497      0.00000
    306       5.8687      0.00000
    307       5.9538      0.00000
    308       5.9945      0.00000
    309       6.0295      0.00000
    310       6.0869      0.00000
    311       6.1878      0.00000
    312       6.2147      0.00000
    313       6.2371      0.00000
    314       6.2673      0.00000
    315       6.2926      0.00000
    316       6.3318      0.00000
    317       6.3594      0.00000
    318       6.3938      0.00000
    319       6.4082      0.00000
    320       6.4398      0.00000
    321       6.5101      0.00000
    322       6.5386      0.00000
    323       6.5625      0.00000
    324       6.5919      0.00000
    325       6.6311      0.00000
    326       6.6466      0.00000
    327       6.6667      0.00000
    328       6.7328      0.00000
    329       6.7609      0.00000
    330       6.7730      0.00000
    331       6.8004      0.00000
    332       6.8240      0.00000
    333       6.8499      0.00000
    334       6.8679      0.00000
    335       6.8786      0.00000
    336       6.9291      0.00000
    337       6.9491      0.00000
    338       6.9838      0.00000
    339       7.0148      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4103      2.00000
      2     -21.9513      2.00000
      3     -21.8080      2.00000
      4     -21.7020      2.00000
      5     -21.6299      2.00000
      6     -21.5943      2.00000
      7     -21.5509      2.00000
      8     -21.4940      2.00000
      9     -21.4408      2.00000
     10     -21.3895      2.00000
     11     -21.3566      2.00000
     12     -21.3177      2.00000
     13     -21.2961      2.00000
     14     -21.2881      2.00000
     15     -21.2657      2.00000
     16     -21.2428      2.00000
     17     -21.1925      2.00000
     18     -21.1742      2.00000
     19     -20.9625      2.00000
     20     -20.9316      2.00000
     21     -20.8341      2.00000
     22     -20.8304      2.00000
     23     -20.7893      2.00000
     24     -20.7417      2.00000
     25     -20.6894      2.00000
     26     -20.6841      2.00000
     27     -20.6518      2.00000
     28     -20.6120      2.00000
     29     -20.5863      2.00000
     30     -20.5174      2.00000
     31     -20.4376      2.00000
     32     -20.4175      2.00000
     33     -20.3232      2.00000
     34     -20.3213      2.00000
     35     -20.2778      2.00000
     36     -20.2457      2.00000
     37     -20.2367      2.00000
     38     -20.2090      2.00000
     39     -20.2036      2.00000
     40     -20.2008      2.00000
     41     -20.1548      2.00000
     42     -20.1339      2.00000
     43     -20.0850      2.00000
     44     -20.0533      2.00000
     45     -20.0383      2.00000
     46     -20.0184      2.00000
     47     -19.9971      2.00000
     48     -19.9812      2.00000
     49     -19.9699      2.00000
     50     -19.9257      2.00000
     51     -19.9092      2.00000
     52     -19.8915      2.00000
     53     -19.8826      2.00000
     54     -19.8621      2.00000
     55     -19.8305      2.00000
     56     -19.8225      2.00000
     57     -19.7797      2.00000
     58     -19.7659      2.00000
     59     -19.7643      2.00000
     60     -19.7554      2.00000
     61     -19.7429      2.00000
     62     -19.7374      2.00000
     63     -19.7308      2.00000
     64     -19.7103      2.00000
     65     -19.6729      2.00000
     66     -19.6526      2.00000
     67     -19.5709      2.00000
     68     -19.5585      2.00000
     69     -19.5484      2.00000
     70     -19.0348      2.00000
     71     -11.5120      2.00000
     72     -11.3993      2.00000
     73     -11.1996      2.00000
     74     -11.0544      2.00000
     75     -11.0110      2.00000
     76     -10.8613      2.00000
     77     -10.7079      2.00000
     78     -10.6485      2.00000
     79     -10.6154      2.00000
     80     -10.5919      2.00000
     81     -10.5833      2.00000
     82     -10.5229      2.00000
     83     -10.4353      2.00000
     84     -10.3427      2.00000
     85     -10.0023      2.00000
     86      -9.9535      2.00000
     87      -9.8824      2.00000
     88      -9.7590      2.00000
     89      -9.5906      2.00000
     90      -9.3282      2.00000
     91      -9.2688      2.00000
     92      -9.2256      2.00000
     93      -9.1934      2.00000
     94      -9.1714      2.00000
     95      -9.1435      2.00000
     96      -9.1152      2.00000
     97      -9.0701      2.00000
     98      -8.9432      2.00000
     99      -8.7842      2.00000
    100      -8.7384      2.00000
    101      -8.6948      2.00000
    102      -8.6772      2.00000
    103      -8.5381      2.00000
    104      -8.5109      2.00000
    105      -8.4607      2.00000
    106      -8.3461      2.00000
    107      -8.2733      2.00000
    108      -8.2419      2.00000
    109      -8.1602      2.00000
    110      -8.1048      2.00000
    111      -8.0381      2.00000
    112      -8.0347      2.00000
    113      -8.0278      2.00000
    114      -8.0079      2.00000
    115      -7.9698      2.00000
    116      -7.9433      2.00000
    117      -7.9261      2.00000
    118      -7.9059      2.00000
    119      -7.8835      2.00000
    120      -7.8679      2.00000
    121      -7.8416      2.00000
    122      -7.8044      2.00000
    123      -7.7830      2.00000
    124      -7.7522      2.00000
    125      -7.7464      2.00000
    126      -7.7235      2.00000
    127      -7.7063      2.00000
    128      -7.6771      2.00000
    129      -7.6559      2.00000
    130      -7.6181      2.00000
    131      -7.5863      2.00000
    132      -7.5734      2.00000
    133      -7.5222      2.00000
    134      -7.4803      2.00000
    135      -7.4527      2.00000
    136      -7.4360      2.00000
    137      -7.4194      2.00000
    138      -7.3394      2.00000
    139      -7.1758      2.00000
    140      -7.0975      2.00000
    141      -6.9127      2.00000
    142      -6.6897      2.00000
    143      -6.1473      2.00000
    144      -6.0190      2.00000
    145      -5.8899      2.00000
    146      -5.7971      2.00000
    147      -5.7458      2.00000
    148      -5.7262      2.00000
    149      -5.7019      2.00000
    150      -5.6903      2.00000
    151      -5.6418      2.00000
    152      -5.6162      2.00000
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    154      -5.5279      2.00000
    155      -5.5216      2.00000
    156      -5.4758      2.00000
    157      -5.4356      2.00000
    158      -5.3914      2.00000
    159      -5.3586      2.00000
    160      -5.3498      2.00000
    161      -5.3338      2.00000
    162      -5.3068      2.00000
    163      -5.2794      2.00000
    164      -5.2553      2.00000
    165      -5.2418      2.00000
    166      -5.2100      2.00000
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    168      -5.1624      2.00000
    169      -5.1359      2.00000
    170      -5.1265      2.00000
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    175      -5.0077      2.00000
    176      -4.9956      2.00000
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    178      -4.9483      2.00000
    179      -4.9322      2.00000
    180      -4.8884      2.00000
    181      -4.8479      2.00000
    182      -4.8224      2.00000
    183      -4.7821      2.00000
    184      -4.7629      2.00000
    185      -4.7477      2.00000
    186      -4.6909      2.00000
    187      -4.6875      2.00000
    188      -4.6800      2.00000
    189      -4.6404      2.00000
    190      -4.6208      2.00000
    191      -4.6090      2.00000
    192      -4.5923      2.00000
    193      -4.5448      2.00000
    194      -4.5284      2.00000
    195      -4.5171      2.00000
    196      -4.4923      2.00000
    197      -4.4820      2.00000
    198      -4.4542      2.00000
    199      -4.4420      2.00000
    200      -4.4395      2.00000
    201      -4.3831      2.00000
    202      -4.3677      2.00000
    203      -4.3499      2.00000
    204      -4.3016      2.00000
    205      -4.2936      2.00000
    206      -4.2681      2.00000
    207      -4.2525      2.00000
    208      -4.2450      2.00000
    209      -4.2147      2.00000
    210      -4.2087      2.00000
    211      -4.1810      2.00000
    212      -4.1582      2.00000
    213      -4.1255      2.00000
    214      -4.0973      2.00000
    215      -4.0905      2.00000
    216      -4.0721      2.00000
    217      -4.0632      2.00000
    218      -4.0277      2.00000
    219      -3.9876      2.00000
    220      -3.9424      2.00000
    221      -3.9168      2.00000
    222      -3.8838      2.00000
    223      -3.8684      2.00000
    224      -3.8547      2.00000
    225      -3.8386      2.00000
    226      -3.8278      2.00000
    227      -3.8228      2.00000
    228      -3.8019      2.00000
    229      -3.7630      2.00000
    230      -3.7388      2.00000
    231      -3.7309      2.00000
    232      -3.7171      2.00000
    233      -3.6786      2.00000
    234      -3.6608      2.00000
    235      -3.6281      2.00000
    236      -3.6054      2.00000
    237      -3.5880      2.00000
    238      -3.5734      2.00000
    239      -3.5440      2.00000
    240      -3.5064      2.00000
    241      -3.4816      2.00000
    242      -3.4381      2.00000
    243      -3.4141      2.00000
    244      -3.3855      2.00000
    245      -3.3556      2.00000
    246      -3.3484      2.00000
    247      -3.3314      2.00000
    248      -3.3107      2.00000
    249      -3.3028      2.00000
    250      -3.2904      2.00000
    251      -3.2672      2.00000
    252      -3.2326      2.00000
    253      -3.1787      2.00000
    254      -3.1425      2.00000
    255      -3.1220      2.00000
    256      -3.1114      2.00000
    257      -3.0965      2.00000
    258      -3.0950      2.00000
    259      -3.0823      2.00000
    260      -3.0645      2.00000
    261      -3.0492      2.00000
    262      -3.0244      2.00000
    263      -2.9998      2.00000
    264      -2.9875      2.00000
    265      -2.9672      2.00000
    266      -2.9349      2.00000
    267      -2.9021      2.00000
    268      -2.8854      2.00000
    269      -2.8820      2.00000
    270      -2.8202      2.00000
    271      -2.7637      2.00000
    272      -2.7335      2.00000
    273      -2.6706      2.00000
    274      -2.6359      2.00000
    275      -2.5879      2.00000
    276      -2.5182      2.00000
    277      -2.5034      2.00000
    278      -2.4691      2.00000
    279      -2.4553      2.00000
    280      -1.3382      1.99948
    281       2.8567     -0.00000
    282       3.4641     -0.00000
    283       3.6412     -0.00000
    284       3.6763     -0.00000
    285       3.9391     -0.00000
    286       4.1558      0.00000
    287       4.3011      0.00000
    288       4.7089      0.00000
    289       4.7473      0.00000
    290       4.7837      0.00000
    291       4.8167      0.00000
    292       4.8309      0.00000
    293       4.9360      0.00000
    294       5.0648      0.00000
    295       5.1066      0.00000
    296       5.1701      0.00000
    297       5.3387      0.00000
    298       5.4262      0.00000
    299       5.5480      0.00000
    300       5.6147      0.00000
    301       5.6709      0.00000
    302       5.7033      0.00000
    303       5.7459      0.00000
    304       5.7781      0.00000
    305       5.7990      0.00000
    306       5.8754      0.00000
    307       5.9891      0.00000
    308       6.0624      0.00000
    309       6.0930      0.00000
    310       6.0975      0.00000
    311       6.1393      0.00000
    312       6.1701      0.00000
    313       6.2268      0.00000
    314       6.2644      0.00000
    315       6.3108      0.00000
    316       6.3630      0.00000
    317       6.4067      0.00000
    318       6.4368      0.00000
    319       6.4900      0.00000
    320       6.5146      0.00000
    321       6.5350      0.00000
    322       6.5700      0.00000
    323       6.5900      0.00000
    324       6.6488      0.00000
    325       6.6551      0.00000
    326       6.6697      0.00000
    327       6.7145      0.00000
    328       6.7328      0.00000
    329       6.7598      0.00000
    330       6.7893      0.00000
    331       6.8036      0.00000
    332       6.8433      0.00000
    333       6.8661      0.00000
    334       6.8729      0.00000
    335       6.8916      0.00000
    336       6.9238      0.00000
    337       6.9378      0.00000
    338       6.9743      0.00000
    339       6.9899      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.4177      2.00000
      2     -21.8804      2.00000
      3     -21.8146      2.00000
      4     -21.7461      2.00000
      5     -21.6788      2.00000
      6     -21.5850      2.00000
      7     -21.5508      2.00000
      8     -21.4926      2.00000
      9     -21.4538      2.00000
     10     -21.3758      2.00000
     11     -21.3614      2.00000
     12     -21.3406      2.00000
     13     -21.2947      2.00000
     14     -21.2655      2.00000
     15     -21.2626      2.00000
     16     -21.2337      2.00000
     17     -21.2083      2.00000
     18     -21.0514      2.00000
     19     -20.9811      2.00000
     20     -20.9196      2.00000
     21     -20.8898      2.00000
     22     -20.8850      2.00000
     23     -20.7930      2.00000
     24     -20.7581      2.00000
     25     -20.7051      2.00000
     26     -20.6958      2.00000
     27     -20.6199      2.00000
     28     -20.5827      2.00000
     29     -20.5781      2.00000
     30     -20.5451      2.00000
     31     -20.4659      2.00000
     32     -20.3879      2.00000
     33     -20.3689      2.00000
     34     -20.3053      2.00000
     35     -20.2680      2.00000
     36     -20.2537      2.00000
     37     -20.2396      2.00000
     38     -20.2170      2.00000
     39     -20.2015      2.00000
     40     -20.1914      2.00000
     41     -20.1254      2.00000
     42     -20.0961      2.00000
     43     -20.0705      2.00000
     44     -20.0570      2.00000
     45     -20.0366      2.00000
     46     -20.0123      2.00000
     47     -19.9940      2.00000
     48     -19.9563      2.00000
     49     -19.9345      2.00000
     50     -19.9191      2.00000
     51     -19.9075      2.00000
     52     -19.8942      2.00000
     53     -19.8798      2.00000
     54     -19.8585      2.00000
     55     -19.8547      2.00000
     56     -19.8350      2.00000
     57     -19.8174      2.00000
     58     -19.7954      2.00000
     59     -19.7862      2.00000
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    305       5.9329      0.00000
    306       5.9978      0.00000
    307       6.0846      0.00000
    308       6.0972      0.00000
    309       6.1210      0.00000
    310       6.2251      0.00000
    311       6.2801      0.00000
    312       6.3056      0.00000
    313       6.3130      0.00000
    314       6.3566      0.00000
    315       6.3837      0.00000
    316       6.4465      0.00000
    317       6.4624      0.00000
    318       6.5011      0.00000
    319       6.5250      0.00000
    320       6.5604      0.00000
    321       6.5668      0.00000
    322       6.6047      0.00000
    323       6.6724      0.00000
    324       6.6918      0.00000
    325       6.7019      0.00000
    326       6.7318      0.00000
    327       6.7451      0.00000
    328       6.7692      0.00000
    329       6.8009      0.00000
    330       6.8378      0.00000
    331       6.8702      0.00000
    332       6.8840      0.00000
    333       6.9062      0.00000
    334       6.9184      0.00000
    335       6.9327      0.00000
    336       6.9461      0.00000
    337       6.9701      0.00000
    338       6.9933      0.00000
    339       7.0235      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 19.211  26.808  -0.002  -0.000  -0.001  -0.004  -0.001  -0.002
 26.808  37.414  -0.003  -0.001  -0.001  -0.005  -0.001  -0.003
 -0.002  -0.003   4.283  -0.000   0.000   7.989  -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   7.989  -0.000   0.000  14.909  -0.001   0.000
 -0.001  -0.001  -0.000   7.988  -0.000  -0.001  14.908  -0.001
 -0.002  -0.003   0.000  -0.000   7.988   0.000  -0.001  14.908
 total augmentation occupancy for first ion, spin component:           1
 13.356  -7.078   0.200   0.016   0.076  -0.082  -0.008  -0.033
 -7.078   3.881  -0.118  -0.011  -0.042   0.047   0.005   0.019
  0.200  -0.118   5.979   0.058  -0.119  -1.968  -0.015   0.046
  0.016  -0.011   0.058   6.440   0.023  -0.015  -2.147  -0.010
  0.076  -0.042  -0.119   0.023   5.976   0.046  -0.010  -1.964
 -0.082   0.047  -1.968  -0.015   0.046   0.667   0.005  -0.017
 -0.008   0.005  -0.015  -2.147  -0.010   0.005   0.736   0.003
 -0.033   0.019   0.046  -0.010  -1.964  -0.017   0.003   0.666


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   483.59719   483.59719   483.59719
  Ewald   57524.85137 57487.44169-69147.08493   -83.15514   385.49464  -134.91517
  Hartree 67459.80820 67184.86409-56851.10288     2.94639   436.36432  -101.01628
  E(xc)   -2610.27083 -2608.75148 -2610.18068     0.60033    -0.20060    -0.23446
  Local  ************************118098.49033    85.55977  -844.27842   210.41618
  n-local  -797.75940  -794.70745  -783.48107   -11.93243    -5.06518     0.16077
  augment   335.36333   332.17808   329.74935     1.05820     1.89488     1.54173
  Kinetic 10525.69360 10476.33440 10437.13400    14.95061    29.30732    19.18279
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -23.3524333    -26.1019680    -42.8786887     10.0277426      3.5169594     -4.8644444
  in kB      -16.8193948    -18.7997242    -30.8830169      7.2223978      2.5330606     -3.5035754
  external PRESSURE =     -22.1673786 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 0.735E+02   -.433E+01 -.102E+02 -.734E+02   -.441E+00 -.731E+00 -.521E-01   -.304E-04 -.861E-04 -.128E-03
   0.229E+01 0.779E+01 0.231E+03   -.244E+01 -.758E+01 -.231E+03   0.828E-01 -.257E+00 -.308E+00   -.912E-05 -.412E-04 0.101E-03
   0.430E+02 0.564E+02 -.458E+03   -.431E+02 -.574E+02 0.458E+03   0.183E-01 0.952E+00 0.308E-01   0.470E-04 -.165E-03 0.401E-03
   0.242E+01 -.908E+01 0.508E+03   -.275E+01 0.118E+02 -.509E+03   0.324E+00 -.270E+01 0.146E+01   0.265E-04 -.392E-04 0.146E-03
   0.186E+02 0.352E+00 -.765E+02   -.158E+02 0.994E+00 0.771E+02   -.298E+01 -.840E+00 -.128E+01   -.568E-04 -.486E-04 -.182E-03
   0.814E+01 0.287E+00 0.375E+03   -.796E+01 -.106E+00 -.375E+03   -.184E+00 -.166E+00 0.292E+00   -.293E-04 -.527E-04 0.251E-03
   -.838E+01 0.580E+01 -.214E+03   0.179E+01 -.311E+01 0.215E+03   0.664E+01 -.278E+01 -.103E+01   0.296E-04 -.649E-04 0.937E-04
   -.296E+00 -.132E+00 0.744E+02   0.168E+00 -.102E+00 -.742E+02   0.188E-01 -.309E-02 0.199E-01   -.268E-04 0.848E-04 -.113E-03
   -.364E+00 0.561E+01 0.227E+03   0.237E+00 -.526E+01 -.227E+03   0.887E-01 -.351E+00 -.257E+00   0.252E-05 0.361E-04 0.105E-03
   0.220E+02 -.695E+02 -.465E+03   -.245E+02 0.679E+02 0.462E+03   0.259E+01 0.156E+01 0.321E+01   0.162E-04 0.158E-03 0.534E-03
   0.323E+01 -.146E+02 0.509E+03   -.346E+01 0.172E+02 -.510E+03   0.227E+00 -.262E+01 0.162E+01   0.229E-04 0.940E-04 0.403E-04
   0.103E+02 0.345E+01 -.103E+03   -.977E+01 -.379E+01 0.102E+03   -.232E+00 0.195E+00 0.721E+00   -.570E-04 0.404E-04 -.995E-04
   0.661E+01 -.219E+01 0.373E+03   -.655E+01 0.218E+01 -.374E+03   -.829E-01 -.167E-01 0.381E+00   -.378E-04 0.522E-04 0.245E-03
   0.938E+00 0.201E+02 -.273E+03   -.560E+00 -.190E+02 0.274E+03   -.329E+00 -.114E+01 -.121E+01   0.172E-04 0.758E-04 0.111E-03
   -.399E+01 -.167E+01 0.812E+02   0.406E+01 0.121E+01 -.817E+02   -.364E-01 0.407E+00 0.255E+00   0.487E-04 -.104E-03 -.963E-04
   -.647E+01 0.633E+01 0.227E+03   0.647E+01 -.605E+01 -.227E+03   0.772E-01 -.317E+00 0.248E+00   -.128E-04 -.158E-04 0.122E-03
   -.464E+02 0.864E+02 -.494E+03   0.436E+02 -.826E+02 0.491E+03   0.292E+01 -.379E+01 0.245E+01   -.166E-04 -.121E-03 0.238E-03
   -.596E+01 -.431E+01 0.511E+03   0.557E+01 0.711E+01 -.513E+03   0.444E+00 -.281E+01 0.157E+01   -.234E-04 -.490E-04 0.234E-03
   0.992E+00 -.169E+02 -.649E+02   -.166E+01 0.181E+02 0.645E+02   0.407E+00 -.357E+00 0.211E+00   0.644E-04 -.330E-04 -.166E-03
   -.125E+01 0.713E+00 0.381E+03   0.128E+01 -.683E+00 -.380E+03   -.256E-01 0.332E-01 -.336E+00   0.146E-04 -.647E-04 0.274E-03
   -.108E+02 -.235E+02 -.228E+03   0.135E+02 0.231E+02 0.227E+03   -.274E+01 0.356E+00 0.142E+01   -.125E-04 -.400E-04 0.347E-04
   -.267E+01 -.850E+01 0.744E+02   0.249E+01 0.750E+01 -.741E+02   0.125E+00 0.915E+00 -.201E+00   0.464E-04 0.109E-03 -.914E-04
   0.216E-01 0.452E+01 0.232E+03   0.349E+00 -.430E+01 -.232E+03   -.310E+00 -.196E+00 0.247E+00   -.170E-04 0.403E-04 0.126E-03
   -.389E+02 -.712E+02 -.479E+03   0.342E+02 0.727E+02 0.483E+03   0.466E+01 -.160E+01 -.360E+01   -.280E-05 0.157E-03 0.483E-03
   -.672E+01 -.681E+01 0.512E+03   0.619E+01 0.960E+01 -.513E+03   0.571E+00 -.279E+01 0.159E+01   -.227E-04 0.106E-03 0.150E-03
   -.332E+01 0.427E+01 -.103E+03   0.235E+01 -.575E+01 0.102E+03   0.134E+01 0.835E+00 0.235E+01   0.588E-04 0.538E-05 -.129E-03
   -.263E+01 -.643E+01 0.385E+03   0.242E+01 0.607E+01 -.385E+03   0.220E+00 0.373E+00 -.679E-01   0.155E-04 0.638E-04 0.271E-03
   -.243E+02 0.140E+02 -.280E+03   0.218E+02 -.150E+02 0.279E+03   0.258E+01 0.968E+00 0.751E+00   -.297E-04 0.240E-04 0.785E-04
   -.243E+02 0.234E+02 -.557E+03   0.276E+02 -.226E+02 0.554E+03   -.336E+01 -.679E+00 0.233E+01   0.145E-04 0.922E-04 0.478E-03
   -.496E+01 0.659E+02 -.572E+03   0.269E+01 -.642E+02 0.569E+03   0.235E+01 -.159E+01 0.250E+01   -.832E-04 -.117E-03 0.481E-03
   0.261E+02 -.193E+02 -.575E+03   -.226E+02 0.206E+02 0.572E+03   -.988E+00 -.207E+01 0.495E+01   -.854E-04 0.158E-03 0.586E-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   0.125E-03 -.147E-03 -.112E-03
   0.522E+02 -.251E+02 -.115E+03   -.626E+02 0.373E+02 0.128E+03   0.102E+02 -.122E+02 -.129E+02   -.101E-03 -.143E-03 -.240E-03
   0.108E+03 0.537E+01 0.457E+03   -.132E+03 -.708E+01 -.457E+03   0.240E+02 0.172E+01 -.251E+00   -.984E-05 -.779E-04 0.291E-03
   0.907E+02 0.977E+02 -.346E+03   -.101E+03 -.108E+03 0.327E+03   0.100E+02 0.993E+01 0.188E+02   0.164E-04 -.268E-03 0.339E-03
   -.378E+02 0.794E+02 0.863E+03   0.312E+02 -.108E+03 -.848E+03   0.656E+01 0.291E+02 -.144E+02   0.195E-04 -.147E-03 -.633E-04
   -.618E+02 -.287E+02 0.699E+02   0.802E+02 0.383E+02 -.790E+02   -.184E+02 -.977E+01 0.895E+01   -.968E-04 -.158E-03 -.303E-03
   -.858E+02 0.652E+01 0.447E+03   0.107E+03 -.909E+01 -.447E+03   -.211E+02 0.250E+01 -.670E-01   -.778E-05 -.702E-04 0.320E-03
   0.259E+02 -.287E+02 -.623E+03   -.178E+02 0.158E+02 0.638E+03   -.807E+01 0.131E+02 -.152E+02   -.414E-05 0.105E-03 0.538E-03
   0.167E+02 0.975E+02 0.708E+03   -.203E+02 -.120E+03 -.712E+03   0.369E+01 0.230E+02 0.437E+01   -.736E-04 -.377E-04 0.433E-03
   0.629E+02 -.938E+01 -.926E+02   -.768E+02 0.654E+01 0.771E+02   0.134E+02 0.215E+01 0.167E+02   0.108E-03 -.577E-04 -.287E-03
   0.167E+02 -.936E+02 0.640E+03   -.185E+02 0.115E+03 -.636E+03   0.176E+01 -.212E+02 -.443E+01   -.506E-04 -.745E-04 0.343E-03
   0.469E+02 -.896E+02 -.325E+03   -.518E+02 0.107E+03 0.341E+03   0.495E+01 -.178E+02 -.160E+02   -.233E-04 -.837E-04 -.986E-04
   -.214E+02 0.977E+02 0.159E+03   0.282E+02 -.119E+03 -.150E+03   -.679E+01 0.217E+02 -.899E+01   -.421E-05 -.580E-04 -.706E-04
   0.793E+02 0.873E+02 -.866E+03   -.823E+02 -.715E+02 0.897E+03   0.297E+01 -.158E+02 -.313E+02   0.230E-03 -.351E-03 0.656E-03
   -.255E+02 -.454E+02 0.303E+03   0.320E+02 0.586E+02 -.313E+03   -.654E+01 -.131E+02 0.106E+02   -.462E-04 -.135E-03 0.448E-04
   -.568E+02 0.109E+03 -.951E+03   0.608E+02 -.117E+03 0.973E+03   -.396E+01 0.732E+01 -.225E+02   0.225E-04 -.286E-04 0.519E-03
   0.901E+02 -.466E+02 0.892E+03   -.116E+03 0.421E+02 -.912E+03   0.262E+02 0.445E+01 0.204E+02   0.232E-03 -.102E-03 0.182E-03
   0.733E+02 -.456E+02 -.687E+02   -.887E+02 0.548E+02 0.781E+02   0.151E+02 -.897E+01 -.982E+01   -.651E-04 0.115E-03 -.274E-03
   0.103E+03 -.260E+00 0.455E+03   -.127E+03 -.120E+01 -.455E+03   0.241E+02 0.151E+01 -.438E+00   0.515E-05 0.117E-03 0.310E-03
   -.648E+02 -.104E+02 -.442E+03   0.808E+02 -.255E+01 0.430E+03   -.160E+02 0.128E+02 0.132E+02   -.884E-05 0.359E-03 0.377E-03
   -.457E+02 0.853E+02 0.860E+03   0.398E+02 -.114E+03 -.844E+03   0.583E+01 0.288E+02 -.159E+02   0.651E-04 0.245E-03 -.237E-03
   -.518E+02 -.409E+02 0.585E+02   0.663E+02 0.514E+02 -.695E+02   -.145E+02 -.104E+02 0.110E+02   -.950E-04 0.170E-03 -.132E-03
   -.893E+02 0.388E+01 0.447E+03   0.111E+03 -.561E+01 -.446E+03   -.219E+02 0.170E+01 -.192E+00   -.192E-04 0.184E-04 0.357E-03
   -.680E+02 0.798E+02 -.700E+03   0.886E+02 -.875E+02 0.717E+03   -.206E+02 0.769E+01 -.167E+02   -.637E-04 -.697E-04 0.519E-03
   0.987E+01 0.949E+02 0.693E+03   -.121E+02 -.118E+03 -.696E+03   0.224E+01 0.232E+02 0.248E+01   -.890E-04 0.184E-03 0.378E-03
   0.468E+02 0.315E+02 -.146E+03   -.583E+02 -.356E+02 0.128E+03   0.116E+02 0.411E+01 0.172E+02   0.904E-04 0.101E-03 -.636E-04
   0.183E+02 -.985E+02 0.647E+03   -.200E+02 0.120E+03 -.643E+03   0.164E+01 -.211E+02 -.376E+01   -.659E-04 0.706E-04 0.280E-03
   0.571E+02 0.116E+02 -.405E+03   -.689E+02 -.962E+01 0.422E+03   0.119E+02 -.199E+01 -.168E+02   -.135E-04 0.854E-04 0.137E-04
   -.357E+02 0.764E+02 0.131E+03   0.451E+02 -.956E+02 -.118E+03   -.934E+01 0.192E+02 -.132E+02   0.987E-05 0.976E-04 -.124E-03
   -.411E+02 -.395E+02 0.345E+03   0.520E+02 0.499E+02 -.361E+03   -.109E+02 -.104E+02 0.159E+02   -.346E-04 0.711E-04 0.109E-03
   -.913E+02 -.555E+02 -.952E+03   0.100E+03 0.620E+02 0.977E+03   -.859E+01 -.662E+01 -.246E+02   0.100E-03 0.256E-03 0.869E-03
   0.683E+02 -.481E+02 0.908E+03   -.897E+02 0.415E+02 -.933E+03   0.214E+02 0.665E+01 0.249E+02   -.429E-04 -.112E-03 0.183E-04
   0.531E+02 -.171E+02 -.117E+03   -.662E+02 0.309E+02 0.132E+03   0.131E+02 -.138E+02 -.144E+02   0.148E-03 -.196E-03 -.282E-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   0.486E-04 -.686E-04 0.408E-03
   -.203E+02 0.109E+03 -.352E+03   0.997E+01 -.123E+03 0.333E+03   0.104E+02 0.142E+02 0.185E+02   0.793E-04 -.280E-03 0.157E-03
   -.579E+02 0.822E+02 0.856E+03   0.545E+02 -.111E+03 -.840E+03   0.332E+01 0.289E+02 -.166E+02   0.522E-04 -.178E-03 0.136E-03
   -.788E+02 -.457E+02 0.117E+03   0.968E+02 0.571E+02 -.130E+03   -.180E+02 -.115E+02 0.136E+02   0.314E-04 -.144E-03 -.277E-03
   -.327E+02 0.437E+02 0.344E+03   0.398E+02 -.561E+02 -.329E+03   -.714E+01 0.124E+02 -.156E+02   -.162E-04 -.792E-04 0.230E-03
   -.774E+02 -.103E+03 -.498E+03   0.878E+02 0.126E+03 0.492E+03   -.103E+02 -.236E+02 0.597E+01   -.769E-04 -.933E-05 0.464E-03
   0.126E+00 0.701E+02 0.696E+03   0.301E+00 -.869E+02 -.700E+03   -.377E+00 0.168E+02 0.367E+01   0.657E-04 -.871E-04 0.391E-03
   0.825E+01 0.629E+02 -.128E+03   -.126E+02 -.790E+02 0.114E+03   0.538E+01 0.158E+02 0.123E+02   -.137E-03 -.124E-03 -.765E-04
   0.544E+01 -.823E+02 0.643E+03   -.826E+01 0.102E+03 -.638E+03   0.278E+01 -.197E+02 -.489E+01   0.295E-04 -.109E-03 0.489E-03
   -.849E+01 -.145E+03 -.321E+03   0.107E+01 0.166E+03 0.335E+03   0.744E+01 -.210E+02 -.139E+02   0.108E-03 -.544E-06 -.116E-03
   -.312E+02 0.591E+02 0.147E+03   0.364E+02 -.742E+02 -.135E+03   -.528E+01 0.152E+02 -.118E+02   -.160E-04 -.676E-04 -.242E-05
   0.131E+02 0.209E+03 -.908E+03   -.189E+02 -.233E+03 0.924E+03   0.585E+01 0.238E+02 -.159E+02   -.139E-03 -.248E-03 0.591E-03
   -.146E+02 -.616E+02 0.290E+03   0.180E+02 0.779E+02 -.299E+03   -.332E+01 -.163E+02 0.906E+01   0.509E-04 -.138E-03 0.521E-04
   0.760E+02 0.110E+03 -.100E+04   -.894E+02 -.111E+03 0.103E+04   0.132E+02 0.920E+00 -.300E+02   0.465E-04 -.360E-03 0.906E-03
   0.703E+02 -.467E+02 0.905E+03   -.924E+02 0.408E+02 -.929E+03   0.222E+02 0.588E+01 0.240E+02   -.741E-04 -.142E-03 0.290E-03
   0.463E+02 -.592E+02 -.111E+03   -.575E+02 0.713E+02 0.127E+03   0.110E+02 -.121E+02 -.154E+02   0.157E-03 0.157E-03 -.320E-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   0.409E-04 0.862E-04 0.441E-03
   -.272E+02 0.492E+01 -.493E+03   0.301E+02 -.204E+02 0.482E+03   -.280E+01 0.156E+02 0.106E+02   -.573E-04 0.261E-03 0.484E-03
   -.555E+02 0.823E+02 0.856E+03   0.511E+02 -.111E+03 -.839E+03   0.441E+01 0.289E+02 -.165E+02   -.648E-05 0.253E-03 0.522E-04
   -.600E+02 -.361E+02 0.804E+02   0.751E+02 0.481E+02 -.935E+02   -.151E+02 -.119E+02 0.130E+02   0.155E-04 0.144E-03 -.724E-04
   -.508E+02 0.348E+02 0.359E+03   0.614E+02 -.466E+02 -.345E+03   -.106E+02 0.118E+02 -.133E+02   -.485E-05 0.661E-04 0.284E-03
   -.107E+03 0.574E+02 -.651E+03   0.125E+03 -.655E+02 0.659E+03   -.183E+02 0.806E+01 -.783E+01   -.770E-04 -.164E-03 0.299E-03
   0.464E+01 0.491E+02 0.701E+03   -.470E+01 -.641E+02 -.705E+03   0.122E+00 0.150E+02 0.389E+01   0.725E-04 0.193E-03 0.306E-03
   0.444E+02 0.627E+02 -.179E+03   -.580E+02 -.768E+02 0.164E+03   0.129E+02 0.145E+02 0.172E+02   -.351E-04 0.168E-03 -.159E-03
   0.111E+01 -.922E+02 0.655E+03   -.329E+01 0.113E+03 -.651E+03   0.212E+01 -.205E+02 -.389E+01   0.506E-04 0.970E-04 0.404E-03
   0.260E+02 0.174E+02 -.390E+03   -.363E+02 -.110E+02 0.402E+03   0.103E+02 -.637E+01 -.125E+02   0.749E-04 -.413E-05 -.242E-04
   -.360E+02 0.227E+02 0.127E+03   0.458E+02 -.302E+02 -.113E+03   -.977E+01 0.743E+01 -.144E+02   -.232E-04 0.113E-03 -.186E-04
   0.409E+02 -.898E+02 -.629E+03   -.503E+02 0.885E+02 0.607E+03   0.899E+01 0.121E+01 0.219E+02   0.512E-04 0.371E-03 0.823E-03
   -.232E+02 -.528E+02 0.301E+03   0.288E+02 0.659E+02 -.313E+03   -.563E+01 -.131E+02 0.114E+02   0.427E-04 0.105E-03 0.124E-03
   0.939E+02 -.141E+03 -.860E+03   -.108E+03 0.156E+03 0.876E+03   0.126E+02 -.152E+02 -.165E+02   -.109E-03 0.365E-03 0.101E-02
   -.538E+01 0.885E+02 -.957E+03   0.129E+02 -.927E+02 0.978E+03   -.775E+01 0.491E+01 -.213E+02   -.162E-03 -.809E-04 0.863E-03
   0.346E+01 0.689E+01 -.483E+03   -.254E+02 0.147E+02 0.475E+03   0.219E+02 -.217E+02 0.750E+01   0.602E-04 -.229E-03 0.452E-03
   -.770E+02 -.159E+03 -.950E+03   0.103E+03 0.152E+03 0.978E+03   -.262E+02 0.714E+01 -.282E+02   -.114E-03 -.557E-04 0.545E-03
   -.932E+02 0.869E+01 -.929E+03   0.114E+03 0.226E+02 0.940E+03   -.208E+02 -.313E+02 -.106E+02   -.258E-04 0.569E-04 0.109E-02
   0.881E+02 -.150E+03 -.705E+03   -.102E+03 0.173E+03 0.677E+03   0.150E+02 -.228E+02 0.280E+02   0.802E-04 0.296E-03 0.950E-03
   -.321E+02 -.113E+02 -.906E+03   0.811E+01 0.117E+02 0.925E+03   0.239E+02 0.229E-02 -.201E+02   -.268E-03 0.229E-03 0.621E-03
   0.899E+02 -.971E+02 -.711E+03   -.108E+03 0.110E+03 0.749E+03   0.207E+02 -.142E+02 -.332E+02   -.558E-03 0.414E-03 0.536E-03
   -.121E+02 -.496E+02 0.133E+03   0.142E+02 0.565E+02 -.133E+03   -.212E+01 -.686E+01 -.533E+00   0.666E-05 -.324E-04 -.179E-04
   -.436E+02 -.177E+02 0.210E+03   0.475E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.708E+01   0.513E-05 -.267E-04 -.662E-04
   -.196E+02 -.466E+02 0.140E+03   0.227E+02 0.532E+02 -.140E+03   -.307E+01 -.656E+01 0.131E+00   0.166E-04 0.264E-05 -.142E-05
   -.430E+02 -.137E+02 0.210E+03   0.468E+02 0.156E+02 -.217E+03   -.373E+01 -.196E+01 0.721E+01   0.853E-05 0.410E-04 -.114E-03
   -.145E+02 -.493E+02 0.135E+03   0.167E+02 0.561E+02 -.134E+03   -.229E+01 -.675E+01 -.475E+00   -.848E-05 -.318E-04 0.148E-05
   -.410E+02 -.153E+02 0.212E+03   0.443E+02 0.174E+02 -.219E+03   -.327E+01 -.211E+01 0.739E+01   0.611E-05 -.381E-04 -.246E-04
   -.170E+02 -.484E+02 0.136E+03   0.196E+02 0.551E+02 -.135E+03   -.259E+01 -.670E+01 -.325E+00   -.263E-04 -.127E-04 0.240E-04
   -.419E+02 -.147E+02 0.211E+03   0.453E+02 0.167E+02 -.219E+03   -.338E+01 -.199E+01 0.737E+01   0.241E-05 0.474E-04 -.622E-04
   -.337E+02 0.384E+02 -.271E+02   0.395E+02 -.414E+02 0.226E+02   -.576E+01 0.298E+01 0.441E+01   -.139E-04 -.265E-04 0.466E-04
   0.458E+02 0.542E+02 -.963E+02   -.516E+02 -.588E+02 0.929E+02   0.580E+01 0.461E+01 0.336E+01   0.126E-04 -.510E-04 0.831E-04
   0.477E+02 -.759E+02 -.145E+03   -.526E+02 0.825E+02 0.145E+03   0.499E+01 -.661E+01 0.532E+00   -.231E-04 -.388E-04 0.105E-03
   -.259E+02 0.751E+02 -.163E+03   0.284E+02 -.829E+02 0.163E+03   -.254E+01 0.776E+01 -.510E+00   0.273E-04 -.161E-04 0.179E-03
   0.280E+02 -.293E+01 -.203E+03   -.317E+02 0.466E+00 0.209E+03   0.372E+01 0.252E+01 -.680E+01   0.360E-05 0.391E-04 0.216E-03
   -.842E+02 -.110E+01 -.160E+03   0.894E+02 0.128E+01 0.161E+03   -.691E+01 -.156E+00 -.189E+01   -.677E-05 0.444E-04 0.632E-04
   -.440E+02 0.191E+02 -.134E+03   0.459E+02 -.201E+02 0.133E+03   -.478E+01 0.270E+01 -.162E+01   -.700E-04 0.375E-04 0.573E-04
   0.405E+02 -.321E+02 -.552E+02   -.430E+02 0.329E+02 0.437E+02   0.284E+01 -.111E+01 0.918E+01   -.559E-04 0.567E-04 0.132E-03
 -----------------------------------------------------------------------------------------------
   -.136E+03 -.305E+02 0.926E+02   0.391E-12 -.597E-12 0.137E-11   0.136E+03 0.306E+02 -.926E+02   -.729E-03 0.732E-03 0.221E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.24931      1.24609      9.03854         0.007026      0.070670      0.066893
      3.64319      1.18663      7.19093        -0.077714     -0.051764     -0.081607
      2.95174      0.85752     14.26191        -0.085371     -0.005312      0.011030
      0.98016      3.85214      3.50165        -0.003690     -0.025623     -0.033693
      0.91191      3.70066     10.83196        -0.162581      0.505031     -0.664746
      3.42637      3.59238      5.35134        -0.006550      0.013333     -0.087551
      3.36123      3.36429     12.56103         0.059266     -0.095825     -0.131603
      1.25716      6.12920      8.94385        -0.110698     -0.238638      0.225002
      3.70061      6.06168      7.17946        -0.039213     -0.001342      0.035197
      3.20576      5.74926     14.47340         0.095211      0.011625      0.025487
      1.10768      8.70983      3.42919        -0.003712     -0.005144     -0.044534
      0.86185      8.51466     10.85531         0.265153     -0.148713     -0.111886
      3.50580      8.47334      5.34819        -0.025139     -0.026464     -0.091118
      3.36958      8.17700     12.62941         0.048468     -0.021137     -0.032034
      6.08976      1.66641      9.05526         0.032404     -0.048878     -0.229061
      8.47391      0.94253      7.21552         0.075043     -0.035429     -0.113864
      7.93480      1.17929     14.44873         0.039108      0.046988      0.037876
      5.81565      3.57445      3.47499         0.050354     -0.009783     -0.018823
      5.84833      4.11701     10.79491        -0.257960      0.854135     -0.197177
      8.25403      3.36542      5.37144         0.011277      0.061558     -0.093803
      8.17371      3.43465     12.55402         0.001302     -0.004430     -0.007311
      6.16166      6.59339      9.01815        -0.053990     -0.084562      0.101620
      8.53625      5.87040      7.14229         0.059358      0.020388      0.016657
      7.96748      6.38944     15.23576        -0.011678     -0.117891      0.074929
      5.88685      8.45173      3.45303         0.041252      0.002916     -0.006050
      5.75108      8.99104     10.84739         0.373151     -0.641302      0.550901
      8.35242      8.26439      5.29994         0.008857      0.012935     -0.116319
      8.20107      8.33207     12.75655         0.045898      0.005813      0.014082
      9.40422      3.76085     15.25312        -0.122392      0.032317      0.053556
      5.29534      2.10065     15.19035         0.081948      0.067414      0.080524
      5.48737      5.00492     16.27120         2.521375     -0.818351      1.686535
      0.69799      0.14651      2.41642        -0.012618     -0.017522      0.022658
      0.79461      0.27824     10.26788        -0.111611      0.003045     -0.060331
      2.93808      2.34424      6.28344         0.006099      0.006251      0.037562
      2.91332      1.81452     12.93260         0.001382     -0.017858     -0.019859
      1.50512      2.61629      2.51596         0.002553      0.038810      0.012924
      1.52236      2.69321      9.71735        -0.021345     -0.163510     -0.065529
      4.07524      4.76882      6.27120         0.020622     -0.068633     -0.005143
      3.49790      4.24960     13.92838         0.033957      0.217229      0.293250
      4.53334      3.00847      4.30796         0.031430     -0.021129      0.013115
      4.37021      3.65170     11.25589        -0.547183     -0.684345      1.225216
      2.17067      4.24195      4.54961        -0.037694      0.020474      0.021342
      1.93668      3.96707     12.02265         0.065765      0.012287      0.052681
      2.60550      0.68284      8.34240         0.025805     -0.005483     -0.013125
      1.48260      0.67123     14.94214        -0.014218     -0.007120     -0.024041
      0.13701      1.40821      7.86991        -0.035364      0.027154     -0.023866
      8.74411      2.23256     15.42777        -0.002021      0.005891     -0.029414
      0.49536      5.06854      2.56549        -0.006084     -0.017367      0.024948
      0.69133      5.13438     10.09884        -0.285168      0.178164     -0.485025
      3.00486      7.23003      6.27931        -0.013727      0.048669     -0.004844
      3.69117      6.70001     13.21696         0.061708     -0.119973      0.420726
      1.61609      7.42942      2.49391         0.004671      0.004049      0.023667
      1.40408      7.58213      9.65039        -0.027118      0.136975      0.053228
      4.11017      9.66701      6.28089         0.019800     -0.024136      0.026439
      3.67462      9.20672     13.85016         0.016001     -0.021841     -0.001315
      4.64460      7.88531      4.34328         0.011638      0.003183      0.034899
      4.28641      8.47814     11.32577         0.132129     -0.008792     -0.050398
      2.27596      9.10900      4.49739        -0.012476      0.023985      0.036802
      1.82163      8.40860     12.16939         0.067237     -0.027628      0.050906
      2.70045      5.62431      8.39224         0.064557      0.020787     -0.066664
      0.28041      6.25708      7.65577        -0.011570      0.065278     -0.076378
      8.95324      5.21488     15.91962         0.098928     -0.028793      0.031927
      5.43753      9.62382      2.44379         0.010152     -0.013110      0.015499
      5.60880      0.78033     10.33861         0.064863     -0.055596      0.251514
      7.96584      1.89758      6.00423        -0.026659      0.023346      0.042013
      7.65165      1.95383     13.02897         0.011109     -0.009191     -0.013418
      6.33914      2.30596      2.53196        -0.012337      0.025343      0.009409
      6.42018      3.16217      9.60558         0.080135     -0.053082      0.198217
      8.56655      4.33340      6.63840        -0.011576     -0.086525     -0.030263
      9.00494      4.16054     13.72323         0.056213      0.020274     -0.020229
      9.50238      3.20729      4.35038         0.049421     -0.032633      0.004655
      9.22310      3.17975     11.40751         1.075699     -0.330755     -1.737322
      6.98005      3.94776      4.55312        -0.042612      0.012300      0.016568
      6.88022      4.23972     12.05099         0.027577     -0.001680     -0.014203
      7.39455      0.94838      8.42524        -0.095235      0.025242      0.084921
      6.50809      0.96314     15.24268         0.037444     -0.148482     -0.056516
      4.95317      1.81032      7.91203         0.077333      0.016435      0.093615
      3.83441      1.48076     15.50415        -0.178507     -0.161897     -0.062156
      5.40081      4.76328      2.47208        -0.008221     -0.002355     -0.007163
      5.72889      5.64051     10.25825        -0.193780      0.058033     -0.330825
      8.05086      6.77733      5.88571        -0.033574      0.039385      0.008536
      8.18059      6.99030     13.70678         0.139627      0.081789     -0.116613
      6.37924      7.16884      2.51406         0.010454      0.017775      0.015696
      6.31915      8.09314      9.62248        -0.017243      0.125142     -0.046264
      8.66875      9.20291      6.59193         0.010892     -0.022919      0.022933
      8.64184      9.52612     13.90820         0.013681      0.010114     -0.020831
      9.59971      8.13111      4.27945         0.060850     -0.028298      0.022440
      9.12757      8.07245     11.38136        -0.736272      0.408275      1.670245
      7.08244      8.86113      4.48485        -0.051367      0.037421      0.002573
      6.75589      8.82561     12.16077         0.007227     -0.000902     -0.010943
      7.56425      6.05952      8.42406        -0.024018     -0.006288     -0.000496
      6.52290      5.65683     15.18817        -0.363366     -0.137150     -0.278222
      5.06937      6.63853      7.82524         0.010660      0.021101     -0.042151
      4.09704      5.74865     15.92142        -1.106539      0.152692     -0.625898
      5.55377      3.34117     16.18761        -0.244106      0.738280     -0.226651
      5.26066      2.57284     13.60927        -0.046521     -0.032315     -0.150178
      8.06396      7.57253     16.35863         0.049583      0.068586      0.025960
      1.17839      3.57508     15.79299         0.082141      0.008078     -0.016556
      1.66093      6.26509     14.73332         0.699530     -0.206292      0.417630
      6.15038      5.17935     17.85596        -0.102082      0.434507     -0.698892
      3.63570      6.67797     18.56135         2.602706     -1.255901      4.361317
      1.00570      1.09031      2.51267         0.002798     -0.016568     -0.014133
      1.94674      2.90037      1.69924         0.006941     -0.016193     -0.005722
      0.93543      5.96285      2.56643         0.009736      0.011002     -0.012012
      2.04724      7.67811      1.65985        -0.000545     -0.016195      0.002140
      5.77267      0.81621      2.53088         0.002793     -0.015187     -0.028673
      6.71537      2.57148      1.67677         0.000082     -0.012844      0.001715
      5.77530      5.68547      2.53725         0.013250      0.018099     -0.011383
      6.76885      7.42156      1.66092         0.004042     -0.019396      0.004013
      5.99278      2.18918     13.07779         0.036749     -0.005560     -0.064640
      0.79952      0.11785     14.51464        -0.011330      0.009165      0.008696
      7.47015      8.33588     16.26549         0.010785      0.007825      0.025352
      1.46120      2.63944     15.83956         0.019567     -0.025215      0.013072
      1.23636      5.94730     15.55555         0.009266      0.059217     -0.057577
      7.13596      5.19890     18.08389        -1.781318      0.024664     -0.910497
      4.54771      6.15429     18.79455        -2.905766      1.680041     -1.763274
      3.39861      6.76403     17.66627         0.317820     -0.324236     -2.320493
 -----------------------------------------------------------------------------------
    total drift:                                0.110853      0.101478      0.031389


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -846.2824187111 eV

  energy  without entropy=     -846.2940145583  energy(sigma->0) =     -846.28628399
 


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




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



volume of typ            1:     8.0 %

volume of typ            2:     5.1 %

volume of typ            3:     0.1 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.618   0.980   0.516   2.115
    2        0.619   0.978   0.513   2.110
    3        0.631   0.985   0.501   2.117
    4        0.627   0.982   0.503   2.113
    5        0.624   0.998   0.531   2.154
    6        0.619   0.975   0.509   2.103
    7        0.605   0.926   0.473   2.004
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.618   0.938   0.462   2.017
   11        0.627   0.983   0.505   2.115
   12        0.620   0.982   0.517   2.119
   13        0.619   0.975   0.508   2.102
   14        0.623   0.985   0.516   2.124
   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   0.987   0.519   2.128
   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        0.620   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   0.899   0.438   1.938
   29        0.623   0.959   0.477   2.059
   30        0.631   0.985   0.501   2.117
   31        0.612   0.926   0.455   1.993
   32        1.239   2.972   0.009   4.220
   33        1.232   2.999   0.005   4.236
   34        1.235   2.987   0.006   4.228
   35        1.236   2.978   0.006   4.220
   36        1.238   2.973   0.010   4.220
   37        1.234   2.999   0.006   4.239
   38        1.233   2.996   0.005   4.234
   39        1.236   3.002   0.006   4.243
   40        1.235   2.990   0.006   4.230
   41        1.234   2.978   0.005   4.216
   42        1.234   2.991   0.005   4.230
   43        1.238   3.008   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   2.983   0.006   4.224
   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   3.000   0.005   4.237
   58        1.234   2.992   0.005   4.231
   59        1.233   2.994   0.005   4.233
   60        1.236   2.989   0.006   4.231
   61        1.233   3.001   0.005   4.239
   62        1.240   2.952   0.006   4.198
   63        1.240   2.971   0.009   4.219
   64        1.235   2.992   0.006   4.233
   65        1.234   2.997   0.006   4.236
   66        1.242   2.992   0.007   4.241
   67        1.238   2.973   0.010   4.221
   68        1.236   2.988   0.006   4.230
   69        1.233   3.002   0.005   4.240
   70        1.241   2.998   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   2.957   0.007   4.204
   77        1.231   3.005   0.005   4.241
   78        1.244   2.971   0.008   4.223
   79        1.239   2.972   0.009   4.220
   80        1.234   3.001   0.005   4.241
   81        1.235   2.994   0.006   4.235
   82        1.230   2.974   0.005   4.208
   83        1.238   2.973   0.010   4.220
   84        1.234   2.998   0.006   4.237
   85        1.232   2.999   0.005   4.236
   86        1.234   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        1.237   2.994   0.006   4.237
   93        1.231   3.007   0.005   4.242
   94        1.237   2.963   0.006   4.206
   95        1.236   2.978   0.005   4.219
   96        1.244   2.986   0.010   4.241
   97        1.244   2.956   0.011   4.211
   98        1.245   2.960   0.011   4.215
   99        1.247   2.944   0.011   4.202
  100        1.232   2.923   0.007   4.162
  101        1.239   2.933   0.012   4.184
  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   0.156
  115        0.139   0.005   0.000   0.144
  116        0.126   0.004   0.000   0.130
  117        0.168   0.007   0.001   0.176
--------------------------------------------------
tot         108.08  239.21   16.07  363.36
 

 total amount of memory used by VASP MPI-rank0   426145. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12079. 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):     1049.107
                            User time (sec):      850.245
                          System time (sec):      198.862
                         Elapsed time (sec):     1050.175
  
                   Maximum memory used (kb):      943232.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       307191
                          Major page faults:            0
                 Voluntary context switches:        22995