./iterations/neb0_image05_iter16_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)

Status: running
 vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex                        
  
 MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
 com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
 6685
 
 This VASP executable licensed from Materials Design, Inc.
 
 executed on                        Lin64 date 2025.07.01  00:39:13
 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  0.125  0.129  0.386-  46 1.62  37 1.62  44 1.63  33 1.63
   2  0.371  0.123  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 1.64
   4  0.098  0.397  0.150-  48 1.61  71 1.62  42 1.63  36 1.67
   5  0.091  0.381  0.463-  43 1.60  37 1.62  49 1.63  72 1.63
   6  0.349  0.370  0.229-  42 1.63  38 1.63  40 1.63  34 1.63
   7  0.343  0.348  0.537-  43 1.64  39 1.65  35 1.66  41 1.67
   8  0.126  0.631  0.382-  61 1.62  53 1.62  60 1.63  49 1.63
   9  0.377  0.624  0.307-  93 1.62  38 1.62  50 1.63  60 1.63
  10  0.326  0.594  0.617-  39 1.62  99 1.64  51 1.64  94 1.71
  11  0.111  0.895  0.147-  32 1.61  87 1.62  58 1.63  52 1.67
  12  0.086  0.875  0.464-  53 1.62  33 1.62  59 1.63  88 1.63
  13  0.357  0.871  0.228-  58 1.62  56 1.63  54 1.63  50 1.63
  14  0.343  0.840  0.539-  57 1.62  51 1.62  55 1.63  59 1.63
  15  0.622  0.173  0.387-  75 1.62  77 1.62  68 1.63  64 1.63
  16  0.867  0.098  0.308-  46 1.62  75 1.62  85 1.62  65 1.62
  17  0.814  0.122  0.617-  66 1.64  47 1.65  76 1.65  86 1.66
  18  0.594  0.368  0.149-  79 1.61  73 1.63  40 1.63  67 1.67
  19  0.597  0.424  0.461-  41 1.62  80 1.62  74 1.63  68 1.63
  20  0.844  0.347  0.229-  71 1.62  73 1.62  65 1.62  69 1.62
  21  0.836  0.353  0.536-  72 1.57  74 1.60  70 1.61  66 1.64
  22  0.630  0.678  0.385-  91 1.61  93 1.62  80 1.62  84 1.62
  23  0.873  0.604  0.305-  69 1.62  91 1.62  61 1.62  81 1.62
  24  0.818  0.656  0.651-  97 1.64  92 1.65  82 1.67  62 1.68
  25  0.601  0.869  0.148-  63 1.61  56 1.63  89 1.63  83 1.66
  26  0.587  0.924  0.463-  84 1.62  64 1.62  57 1.62  90 1.66
  27  0.854  0.850  0.226-  87 1.62  89 1.62  81 1.63  85 1.63
  28  0.839  0.856  0.545-  90 1.64  82 1.64  88 1.68  86 1.71
  29  0.965  0.387  0.651-  98 1.63  70 1.63  62 1.67  47 1.68
  30  0.543  0.215  0.650-  95 1.63  78 1.63  96 1.65  76 1.68
  31  0.574  0.513  0.707-  92 1.69  95 1.69 100 1.73  94 1.95
  32  0.069  0.017  0.103- 102 1.00  11 1.61
  33  0.079  0.030  0.438-  12 1.62   1 1.63
  34  0.299  0.242  0.268-   2 1.63   6 1.63
  35  0.303  0.187  0.552-   3 1.64   7 1.66
  36  0.152  0.270  0.108- 103 0.97   4 1.67
  37  0.153  0.278  0.415-   1 1.62   5 1.62
  38  0.415  0.491  0.268-   9 1.62   6 1.63
  39  0.357  0.439  0.595-  10 1.62   7 1.65
  40  0.462  0.310  0.184-   6 1.63  18 1.63
  41  0.446  0.376  0.481-  19 1.62   7 1.67
  42  0.220  0.437  0.194-   6 1.63   4 1.63
  43  0.196  0.407  0.514-   5 1.60   7 1.64
  44  0.265  0.072  0.356-   1 1.63   2 1.63
  45  0.151  0.072  0.637- 111 0.98   3 1.63
  46  0.011  0.146  0.336-  16 1.62   1 1.62
  47  0.896  0.230  0.658-  17 1.65  29 1.68
  48  0.048  0.522  0.110- 104 1.00   4 1.61
  49  0.068  0.528  0.431-   5 1.63   8 1.63
  50  0.306  0.744  0.268-   9 1.63  13 1.63
  51  0.377  0.687  0.563-  14 1.62  10 1.64
  52  0.163  0.764  0.107- 105 0.97  11 1.67
  53  0.141  0.780  0.412-  12 1.62   8 1.62
  54  0.419  0.994  0.268-   2 1.63  13 1.63
  55  0.375  0.944  0.592-   3 1.62  14 1.63
  56  0.474  0.811  0.186-  13 1.63  25 1.63
  57  0.437  0.872  0.484-  14 1.62  26 1.62
  58  0.231  0.936  0.192-  13 1.62  11 1.63
  59  0.184  0.865  0.520-  12 1.63  14 1.63
  60  0.274  0.579  0.358-   8 1.63   9 1.63
  61  0.026  0.644  0.327-  23 1.62   8 1.62
  62  0.926  0.539  0.679-  29 1.67  24 1.68
  63  0.555  0.989  0.105- 106 1.00  25 1.61
  64  0.573  0.082  0.442-  26 1.62  15 1.63
  65  0.815  0.196  0.256-  16 1.62  20 1.62
  66  0.784  0.200  0.556-  21 1.64  17 1.64
  67  0.648  0.238  0.108- 107 0.97  18 1.67
  68  0.656  0.326  0.410-  15 1.63  19 1.63
  69  0.876  0.446  0.284-  23 1.62  20 1.62
  70  0.920  0.429  0.586-  21 1.61  29 1.63
  71  0.972  0.331  0.186-  20 1.62   4 1.62
  72  0.944  0.328  0.487-  21 1.57   5 1.63
  73  0.714  0.407  0.195-  20 1.62  18 1.63
  74  0.703  0.436  0.514-  21 1.60  19 1.63
  75  0.756  0.099  0.360-  15 1.62  16 1.62
  76  0.668  0.097  0.651-  17 1.65  30 1.68
  77  0.506  0.187  0.338-  15 1.62   2 1.62
  78  0.393  0.149  0.662-  30 1.63   3 1.64
  79  0.552  0.490  0.106- 108 1.00  18 1.61
  80  0.585  0.580  0.438-  19 1.62  22 1.62
  81  0.823  0.697  0.251-  23 1.62  27 1.63
  82  0.833  0.719  0.585-  28 1.64  24 1.67
  83  0.652  0.737  0.108- 109 0.97  25 1.66
  84  0.646  0.832  0.411-  26 1.62  22 1.62
  85  0.887  0.946  0.282-  16 1.62  27 1.63
  86  0.886  0.978  0.594-  17 1.66  28 1.71
  87  0.982  0.836  0.183-  27 1.62  11 1.62
  88  0.934  0.830  0.486-  12 1.63  28 1.68
  89  0.724  0.911  0.192-  27 1.62  25 1.63
  90  0.691  0.907  0.519-  28 1.64  26 1.66
  91  0.774  0.623  0.360-  22 1.61  23 1.62
  92  0.667  0.578  0.653-  24 1.65  31 1.69
  93  0.517  0.683  0.334-  22 1.62   9 1.62
  94  0.409  0.607  0.681-  10 1.71  31 1.95
  95  0.563  0.342  0.694-  30 1.63  31 1.69
  96  0.542  0.270  0.583- 110 0.98  30 1.65
  97  0.830  0.780  0.699- 112 0.97  24 1.64
  98  0.121  0.366  0.673- 113 0.98  29 1.63
  99  0.167  0.646  0.626- 114 0.98  10 1.64
 100  0.683  0.487  0.764- 115 0.99  31 1.73
 101  0.438  0.636  0.776- 116 0.95 117 1.17
 102  0.100  0.113  0.107-  32 1.00
 103  0.197  0.299  0.073-  36 0.97
 104  0.093  0.613  0.110-  48 1.00
 105  0.207  0.790  0.071-  52 0.97
 106  0.590  0.085  0.108-  63 1.00
 107  0.686  0.265  0.072-  67 0.97
 108  0.590  0.585  0.109-  79 1.00
 109  0.692  0.763  0.071-  83 0.97
 110  0.615  0.228  0.560-  96 0.98
 111  0.082  0.015  0.619-  45 0.98
 112  0.768  0.858  0.695-  97 0.97
 113  0.148  0.269  0.675-  98 0.98
 114  0.118  0.614  0.660-  99 0.98
 115  0.777  0.524  0.769- 100 0.99
 116  0.499  0.607  0.805- 101 0.95
 117  0.386  0.665  0.733- 101 1.17
 
  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)
     0.125458640  0.129440610  0.386015120
     0.371127790  0.123339160  0.307150860
     0.302781670  0.088275890  0.608865600
     0.097837850  0.396884080  0.149675610
     0.090833690  0.381338180  0.462566510
     0.348877110  0.370226080  0.228628800
     0.343063400  0.347720820  0.536679780
     0.126263950  0.630565070  0.381973250
     0.377020630  0.623635060  0.306661370
     0.325755840  0.594095820  0.617206020
     0.110924510  0.895398760  0.146582620
     0.085695800  0.875370290  0.463563250
     0.357028540  0.871129810  0.228494140
     0.343157880  0.839626520  0.538981930
     0.622203930  0.172576020  0.386729050
     0.866874770  0.098288940  0.308200490
     0.813952160  0.121647480  0.616690370
     0.594074430  0.368386390  0.148537670
     0.597427490  0.424065810  0.460984870
     0.844310140  0.346934370  0.229486500
     0.835581130  0.353050840  0.535956870
     0.629582630  0.678201850  0.385145050
     0.873272220  0.604005720  0.305074550
     0.817502030  0.656434420  0.651340750
     0.601381020  0.868912000  0.147600060
     0.587447680  0.924258020  0.463225340
     0.854407730  0.849685990  0.226434890
     0.838840620  0.855909760  0.544736450
     0.964874810  0.387244170  0.650698970
     0.543117050  0.215056840  0.650197620
     0.573793910  0.512947000  0.707352830
     0.068880470  0.016597420  0.103352750
     0.078795040  0.030116140  0.438489050
     0.298766660  0.242137380  0.268415090
     0.302695830  0.187049670  0.552318150
     0.151710360  0.270056660  0.107601940
     0.153480100  0.277950270  0.414990090
     0.415466680  0.490956790  0.267892510
     0.357106550  0.439327690  0.595462730
     0.462478430  0.310303500  0.184092420
     0.445737650  0.376314110  0.480661710
     0.220011690  0.436887430  0.194407420
     0.195746960  0.406728040  0.513796680
     0.264636230  0.071637870  0.356300840
     0.151265840  0.071817180  0.637387170
     0.011309780  0.146078830  0.336132900
     0.896388420  0.230480080  0.658190630
     0.048084850  0.521716000  0.109715960
     0.068196260  0.528471950  0.431273550
     0.305619540  0.743536570  0.268238630
     0.376799560  0.687211920  0.562744470
     0.163098530  0.763997970  0.106660480
     0.141341520  0.779670260  0.412131620
     0.419051070  0.993628100  0.268306190
     0.374922580  0.944026510  0.591552970
     0.473896150  0.810783380  0.185600020
     0.437137360  0.871621810  0.483644420
     0.230817350  0.936363140  0.192178080
     0.184284740  0.865159470  0.519626480
     0.274380060  0.578750610  0.358428320
     0.026026410  0.643688400  0.326992240
     0.925719010  0.539156350  0.678913690
     0.555269620  0.989196100  0.104521440
     0.572846940  0.081643320  0.441507980
     0.814734990  0.196299270  0.256496980
     0.783657110  0.200253540  0.555982010
     0.647796590  0.238209030  0.108284560
     0.656113790  0.326076100  0.410219240
     0.876381810  0.446273250  0.283566260
     0.920007470  0.428532580  0.585879170
     0.972420920  0.330706880  0.185903040
     0.943760340  0.327880310  0.487133410
     0.713569880  0.406696550  0.194557140
     0.703355730  0.436061360  0.514480170
     0.756106810  0.098888730  0.359836870
     0.668185740  0.096875860  0.650989720
     0.505562790  0.187344010  0.337930610
     0.392750680  0.148608340  0.662416500
     0.551502030  0.490389150  0.105728730
     0.585170850  0.580413760  0.438077880
     0.823459700  0.697077910  0.251438030
     0.833474350  0.718597550  0.585408190
     0.651912480  0.737256710  0.107520710
     0.645745510  0.832111690  0.410940420
     0.886870190  0.946000990  0.281582690
     0.886246200  0.978164170  0.593554720
     0.982408670  0.836009010  0.182875660
     0.933956330  0.829988440  0.486017190
     0.724076780  0.910925840  0.191642820
     0.690720700  0.907104820  0.519192260
     0.773522520  0.623413830  0.359786520
     0.667272040  0.577605430  0.652958900
     0.517488120  0.682834440  0.334225970
     0.409360380  0.607379490  0.681169010
     0.562718970  0.342327620  0.694404690
     0.541971220  0.269911490  0.583372020
     0.829564960  0.779724870  0.698906970
     0.121307390  0.366004270  0.673119340
     0.167246990  0.645992060  0.626100550
     0.683178580  0.487420490  0.764445560
     0.437702770  0.635650930  0.776047610
     0.100458740  0.113454070  0.107461230
     0.197031780  0.299209550  0.072740640
     0.093246940  0.613493230  0.109756190
     0.207345730  0.789519700  0.071059290
     0.589663470  0.085324850  0.108238540
     0.686406930  0.265457860  0.071781510
     0.589933780  0.585027150  0.108510550
     0.691895640  0.763191920  0.071104820
     0.614936630  0.228154200  0.560153190
     0.081726040  0.014832940  0.619044290
     0.767965120  0.857724670  0.694909930
     0.148406220  0.269114270  0.674638680
     0.118276070  0.613520500  0.659818810
     0.776881850  0.524298170  0.769021700
     0.498756810  0.606619630  0.805412630
     0.386367790  0.664722310  0.732661010

  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) 
   0.12545864  0.12944061  0.38601512
   0.37112779  0.12333916  0.30715086
   0.30278167  0.08827589  0.60886560
   0.09783785  0.39688408  0.14967561
   0.09083369  0.38133818  0.46256651
   0.34887711  0.37022608  0.22862880
   0.34306340  0.34772082  0.53667978
   0.12626395  0.63056507  0.38197325
   0.37702063  0.62363506  0.30666137
   0.32575584  0.59409582  0.61720602
   0.11092451  0.89539876  0.14658262
   0.08569580  0.87537029  0.46356325
   0.35702854  0.87112981  0.22849414
   0.34315788  0.83962652  0.53898193
   0.62220393  0.17257602  0.38672905
   0.86687477  0.09828894  0.30820049
   0.81395216  0.12164748  0.61669037
   0.59407443  0.36838639  0.14853767
   0.59742749  0.42406581  0.46098487
   0.84431014  0.34693437  0.22948650
   0.83558113  0.35305084  0.53595687
   0.62958263  0.67820185  0.38514505
   0.87327222  0.60400572  0.30507455
   0.81750203  0.65643442  0.65134075
   0.60138102  0.86891200  0.14760006
   0.58744768  0.92425802  0.46322534
   0.85440773  0.84968599  0.22643489
   0.83884062  0.85590976  0.54473645
   0.96487481  0.38724417  0.65069897
   0.54311705  0.21505684  0.65019762
   0.57379391  0.51294700  0.70735283
   0.06888047  0.01659742  0.10335275
   0.07879504  0.03011614  0.43848905
   0.29876666  0.24213738  0.26841509
   0.30269583  0.18704967  0.55231815
   0.15171036  0.27005666  0.10760194
   0.15348010  0.27795027  0.41499009
   0.41546668  0.49095679  0.26789251
   0.35710655  0.43932769  0.59546273
   0.46247843  0.31030350  0.18409242
   0.44573765  0.37631411  0.48066171
   0.22001169  0.43688743  0.19440742
   0.19574696  0.40672804  0.51379668
   0.26463623  0.07163787  0.35630084
   0.15126584  0.07181718  0.63738717
   0.01130978  0.14607883  0.33613290
   0.89638842  0.23048008  0.65819063
   0.04808485  0.52171600  0.10971596
   0.06819626  0.52847195  0.43127355
   0.30561954  0.74353657  0.26823863
   0.37679956  0.68721192  0.56274447
   0.16309853  0.76399797  0.10666048
   0.14134152  0.77967026  0.41213162
   0.41905107  0.99362810  0.26830619
   0.37492258  0.94402651  0.59155297
   0.47389615  0.81078338  0.18560002
   0.43713736  0.87162181  0.48364442
   0.23081735  0.93636314  0.19217808
   0.18428474  0.86515947  0.51962648
   0.27438006  0.57875061  0.35842832
   0.02602641  0.64368840  0.32699224
   0.92571901  0.53915635  0.67891369
   0.55526962  0.98919610  0.10452144
   0.57284694  0.08164332  0.44150798
   0.81473499  0.19629927  0.25649698
   0.78365711  0.20025354  0.55598201
   0.64779659  0.23820903  0.10828456
   0.65611379  0.32607610  0.41021924
   0.87638181  0.44627325  0.28356626
   0.92000747  0.42853258  0.58587917
   0.97242092  0.33070688  0.18590304
   0.94376034  0.32788031  0.48713341
   0.71356988  0.40669655  0.19455714
   0.70335573  0.43606136  0.51448017
   0.75610681  0.09888873  0.35983687
   0.66818574  0.09687586  0.65098972
   0.50556279  0.18734401  0.33793061
   0.39275068  0.14860834  0.66241650
   0.55150203  0.49038915  0.10572873
   0.58517085  0.58041376  0.43807788
   0.82345970  0.69707791  0.25143803
   0.83347435  0.71859755  0.58540819
   0.65191248  0.73725671  0.10752071
   0.64574551  0.83211169  0.41094042
   0.88687019  0.94600099  0.28158269
   0.88624620  0.97816417  0.59355472
   0.98240867  0.83600901  0.18287566
   0.93395633  0.82998844  0.48601719
   0.72407678  0.91092584  0.19164282
   0.69072070  0.90710482  0.51919226
   0.77352252  0.62341383  0.35978652
   0.66727204  0.57760543  0.65295890
   0.51748812  0.68283444  0.33422597
   0.40936038  0.60737949  0.68116901
   0.56271897  0.34232762  0.69440469
   0.54197122  0.26991149  0.58337202
   0.82956496  0.77972487  0.69890697
   0.12130739  0.36600427  0.67311934
   0.16724699  0.64599206  0.62610055
   0.68317858  0.48742049  0.76444556
   0.43770277  0.63565093  0.77604761
   0.10045874  0.11345407  0.10746123
   0.19703178  0.29920955  0.07274064
   0.09324694  0.61349323  0.10975619
   0.20734573  0.78951970  0.07105929
   0.58966347  0.08532485  0.10823854
   0.68640693  0.26545786  0.07178151
   0.58993378  0.58502715  0.10851055
   0.69189564  0.76319192  0.07110482
   0.61493663  0.22815420  0.56015319
   0.08172604  0.01483294  0.61904429
   0.76796512  0.85772467  0.69490993
   0.14840622  0.26911427  0.67463868
   0.11827607  0.61352050  0.65981881
   0.77688185  0.52429817  0.76902170
   0.49875681  0.60661963  0.80541263
   0.38636779  0.66472231  0.73266101
 
 position of ions in cartesian coordinates  (Angst):
   1.22250913  1.26131072  9.04343871
   3.61638795  1.20185624  7.19583206
   2.95040148  0.86018852 14.26430844
   0.95336332  3.86736548  3.50655229
   0.88511254  3.71588125 10.83686017
   3.39957020  3.60760140  5.35624237
   3.34291955  3.38830294 12.57316215
   1.23035633  6.14442782  8.94874707
   3.67380967  6.07689959  7.18436444
   3.17426915  5.78905978 14.45970513
   1.08088392  8.72505205  3.43409071
   0.83504730  8.52988822 10.86021148
   3.47900034  8.48856763  5.35308759
   3.34384019  8.18158949 12.62709618
   6.06295420  1.68163596  9.06016443
   8.44710516  0.95775888  7.22042246
   7.93141031  1.18537197 14.44762465
   5.78885135  3.58967487  3.47989300
   5.82152464  4.13223295 10.79980602
   8.22722818  3.38063952  5.37633629
   8.14216992  3.44024036 12.55622604
   6.13485461  6.60861585  9.02305498
   8.50944396  5.88562502  7.14718893
   7.96600138  6.39650705 15.25940266
   5.86004910  8.46695658  3.45792697
   5.72427818  9.00626591 10.85229503
   8.32562233  8.27961219  5.30484414
   8.17393143  8.34025859 12.76191123
   9.40204891  3.77343111 15.24436725
   5.29230633  2.09558267 15.23262178
   5.59123147  4.99831971 16.57163575
   0.67119334  0.16173057  2.42131515
   0.76780408  0.29346131 10.27278115
   2.91127794  2.35946411  6.28834284
   2.94956503  1.82267184 12.93953288
   1.47831430  2.63151851  2.52086382
   1.49555921  2.70843637  9.72225503
   4.04844028  4.78404007  6.27610000
   3.47976050  4.28094960 13.95031029
   4.50653782  3.02369660  4.31285831
   4.34341030  3.66692511 11.26078873
   2.14386431  4.25717092  4.55451483
   1.90742102  3.96328817 12.03706420
   2.57870011  0.69806233  8.34730206
   1.47398275  0.69980958 14.93250265
   0.11020612  1.42343886  7.87481402
   8.73469561  2.24587165 15.41987946
   0.46855417  5.08376765  2.57039040
   0.66452618  5.14959979 10.10373872
   2.97805460  7.24525827  6.28420879
   3.67165549  6.69641286 13.18379736
   1.58928427  7.44464070  2.49880759
   1.37727700  7.59735651  9.65528771
   4.08336772  9.68223017  6.28579156
   3.65336559  9.19889640 13.85871368
   4.61779573  7.90053271  4.34817788
   4.25960632  8.49336184 11.33066671
   2.24915812  9.12422207  4.50228656
   1.79572948  8.43039073 12.17364289
   2.67364711  5.63953114  8.39714398
   0.25360967  6.27230575  7.66066956
   9.02050226  5.25371200 15.90537268
   5.41072486  9.63904334  2.44869485
   5.58200389  0.79555864 10.34350767
   7.93903846  1.91280290  6.00912917
   7.63620565  1.95133457 13.02536862
   6.31233727  2.32118502  2.53685602
   6.39338273  3.17738986  9.61048508
   8.53974480  4.34862936  6.64329960
   8.96484719  4.17575859 13.72578971
   9.47558062  3.22251366  4.35527693
   9.19630276  3.19497066 11.41240565
   6.95325325  3.96298133  4.55802242
   6.85372331  4.24912143 12.05307679
   7.36774671  0.96360343  8.43014304
   6.51101567  0.94398938 15.25117884
   4.92636561  1.82553998  7.91693019
   3.82708831  1.44808722 15.51888179
   5.37401226  4.77850880  2.47697885
   5.70209202  5.65573741 10.26314839
   8.02405482  6.79255022  5.89060971
   8.12164078  7.00224448 13.71475574
   6.35244382  7.18406530  2.51896079
   6.29235089  8.10836258  9.62738066
   8.64194693  9.21813637  6.59682915
   8.63586657  9.53154469 13.90561004
   9.57290445  8.14633932  4.28435244
   9.10076935  8.08767296 11.38625520
   7.05563585  8.87635288  4.48974666
   6.73060353  8.83911964 12.16347013
   7.53745096  6.07474385  8.42896346
   6.50211228  5.62837214 15.29731216
   5.04256984  6.65375729  7.83013907
   3.98893854  5.91850011 15.95820959
   5.48331371  3.33574987 16.26829087
   5.28114100  2.63010393 13.66705301
   8.08354643  7.59788865 16.37376884
   1.18205803  3.56646273 15.76962450
   1.62970819  6.29475335 14.66808333
   6.65711070  4.74958123 17.90918596
   4.26511586  6.19398607 18.18099507
   0.97890211  1.10553276  2.51756731
   1.91994071  2.91559360  1.70414444
   0.90862802  5.97807435  2.57133290
   2.02044314  7.69333260  1.66475431
   5.74586954  0.83143264  2.53577788
   6.68856878  2.58670633  1.68167425
   5.74850353  5.70069176  2.54215044
   6.74205252  7.43678629  1.66582097
   5.99213930  2.22320753 13.12308969
   0.79636469  0.14453691 14.50277153
   7.48329788  8.35794366 16.28012747
   1.44611770  2.62233556 15.80521911
   1.15251987  5.97834008 15.45802394
   7.57018535  5.10892914 18.01639430
   4.86004596  5.91109579 18.86894936
   3.76489138  6.47726690 17.16454769
 


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


 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   426142. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12076. kBytes
   fftplans  :      26030. kBytes
   grid      :      58576. kBytes
   one-center:        359. kBytes
   wavefun   :     299101. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 31   NGY = 31   NGZ = 77
  (NGX  = 96   NGY  = 96   NGZ  =240)
  gives a total of  73997 points

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


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


 Maximum index for non-local projection operator         1345
 Maximum index for augmentation-charges         1358 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.136
 Maximum number of real-space cells 4x 4x 2
 Maximum number of reciprocal cells 2x 2x 5



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



 eigenvalue-minimisations  :  2892
 total energy-change (2. order) : 0.4226717E+04  (-0.2384845E+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  =     45942.83996576
  -Hartree energ DENC   =    -76071.36811922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.10974539
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02475092
  eigenvalues    EBANDS =     -1916.94971543
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4226.71654382 eV

  energy without entropy =     4226.69179290  energy(sigma->0) =     4226.70829352


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




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



 eigenvalue-minimisations  :  3369
 total energy-change (2. order) :-0.4651932E+04  (-0.4556402E+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  =     45942.83996576
  -Hartree energ DENC   =    -76071.36811922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.10974539
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02290620
  eigenvalues    EBANDS =     -6568.87985724
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -425.21544271 eV

  energy without entropy =     -425.23834891  energy(sigma->0) =     -425.22307811


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5147782E+03  (-0.5124573E+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  =     45942.83996576
  -Hartree energ DENC   =    -76071.36811922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.10974539
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02418092
  eigenvalues    EBANDS =     -7083.65937284
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -939.99368359 eV

  energy without entropy =     -940.01786451  energy(sigma->0) =     -940.00174390


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




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



 eigenvalue-minimisations  :  3210
 total energy-change (2. order) :-0.1240048E+02  (-0.1235524E+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  =     45942.83996576
  -Hartree energ DENC   =    -76071.36811922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.10974539
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02425217
  eigenvalues    EBANDS =     -7096.05992347
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.39416297 eV

  energy without entropy =     -952.41841514  energy(sigma->0) =     -952.40224703


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




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



 eigenvalue-minimisations  :  3201
 total energy-change (2. order) :-0.3974549E+00  (-0.3969510E+00)
 number of electron     560.0000294 magnetization 
 augmentation part       51.8648322 magnetization 

 Broyden mixing:
  rms(total) = 0.80820E+01    rms(broyden)= 0.80764E+01
  rms(prec ) = 0.83956E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45942.83996576
  -Hartree energ DENC   =    -76071.36811922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.10974539
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02430651
  eigenvalues    EBANDS =     -7096.45743270
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.79161786 eV

  energy without entropy =     -952.81592437  energy(sigma->0) =     -952.79972003


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) : 0.1079378E+03  (-0.4715536E+02)
 number of electron     560.0000248 magnetization 
 augmentation part       42.1656527 magnetization 

 Broyden mixing:
  rms(total) = 0.37377E+01    rms(broyden)= 0.37353E+01
  rms(prec ) = 0.37702E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1270
  1.1270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45942.83996576
  -Hartree energ DENC   =    -77378.90997386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1798.83490887
  PAW double counting   =     45651.06881699   -45254.33655631
  entropy T*S    EENTRO =         0.02487669
  eigenvalues    EBANDS =     -5741.09302958
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -844.85382045 eV

  energy without entropy =     -844.87869714  energy(sigma->0) =     -844.86211268


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




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



 eigenvalue-minimisations  :  3525
 total energy-change (2. order) : 0.3952491E+00  (-0.1427579E+01)
 number of electron     560.0000248 magnetization 
 augmentation part       41.5202214 magnetization 

 Broyden mixing:
  rms(total) = 0.14559E+01    rms(broyden)= 0.14557E+01
  rms(prec ) = 0.14840E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2711
  1.2711  1.2711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45942.83996576
  -Hartree energ DENC   =    -77585.05294154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1809.46291381
  PAW double counting   =     64845.36732413   -64448.19750710
  entropy T*S    EENTRO =         0.02557870
  eigenvalues    EBANDS =     -5545.62107606
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -844.45857131 eV

  energy without entropy =     -844.48415001  energy(sigma->0) =     -844.46709755


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




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



 eigenvalue-minimisations  :  3165
 total energy-change (2. order) : 0.3222450E+00  (-0.9468098E-01)
 number of electron     560.0000248 magnetization 
 augmentation part       41.7208310 magnetization 

 Broyden mixing:
  rms(total) = 0.59975E+00    rms(broyden)= 0.59970E+00
  rms(prec ) = 0.61723E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5487
  1.0813  1.0813  2.4835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45942.83996576
  -Hartree energ DENC   =    -77687.02077359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1813.39605069
  PAW double counting   =     74649.89782708   -74252.79462368
  entropy T*S    EENTRO =         0.02470701
  eigenvalues    EBANDS =     -5447.19665056
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -844.13632631 eV

  energy without entropy =     -844.16103331  energy(sigma->0) =     -844.14456197


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




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



 eigenvalue-minimisations  :  3228
 total energy-change (2. order) : 0.4700682E-01  (-0.4141580E-01)
 number of electron     560.0000249 magnetization 
 augmentation part       41.6504680 magnetization 

 Broyden mixing:
  rms(total) = 0.94297E-01    rms(broyden)= 0.94105E-01
  rms(prec ) = 0.10610E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4159
  2.5277  1.1295  1.1295  0.8768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45942.83996576
  -Hartree energ DENC   =    -77815.44461015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.14186850
  PAW double counting   =     82345.36806618   -81948.81049490
  entropy T*S    EENTRO =         0.02541928
  eigenvalues    EBANDS =     -5323.92670515
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -844.08931949 eV

  energy without entropy =     -844.11473877  energy(sigma->0) =     -844.09779258


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




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



 eigenvalue-minimisations  :  3201
 total energy-change (2. order) : 0.1744417E-02  (-0.6135331E-02)
 number of electron     560.0000248 magnetization 
 augmentation part       41.6190013 magnetization 

 Broyden mixing:
  rms(total) = 0.67686E-01    rms(broyden)= 0.67506E-01
  rms(prec ) = 0.77344E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3585
  2.5516  1.5772  1.0182  1.0182  0.6273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45942.83996576
  -Hartree energ DENC   =    -77836.72429048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.65535133
  PAW double counting   =     82160.31035536   -81763.73577692
  entropy T*S    EENTRO =         0.02506292
  eigenvalues    EBANDS =     -5303.17541403
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -844.08757507 eV

  energy without entropy =     -844.11263799  energy(sigma->0) =     -844.09592938


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




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



 eigenvalue-minimisations  :  3129
 total energy-change (2. order) : 0.4804146E-02  (-0.8482773E-03)
 number of electron     560.0000248 magnetization 
 augmentation part       41.6204729 magnetization 

 Broyden mixing:
  rms(total) = 0.35311E-01    rms(broyden)= 0.35279E-01
  rms(prec ) = 0.45738E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4272
  2.5977  2.1479  1.0688  1.0688  1.0007  0.6795

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45942.83996576
  -Hartree energ DENC   =    -77853.44566492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.87000926
  PAW double counting   =     81845.74310873   -81449.08782130
  entropy T*S    EENTRO =         0.02573716
  eigenvalues    EBANDS =     -5286.74527659
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -844.08277093 eV

  energy without entropy =     -844.10850808  energy(sigma->0) =     -844.09134998


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) : 0.4599648E-02  (-0.7008231E-03)
 number of electron     560.0000248 magnetization 
 augmentation part       41.6235354 magnetization 

 Broyden mixing:
  rms(total) = 0.13262E-01    rms(broyden)= 0.13232E-01
  rms(prec ) = 0.24092E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4597
  2.8080  2.5277  1.1387  1.1387  0.9472  0.9472  0.7103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45942.83996576
  -Hartree energ DENC   =    -77873.70837436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.03221529
  PAW double counting   =     81524.40469588   -81127.66501041
  entropy T*S    EENTRO =         0.02585558
  eigenvalues    EBANDS =     -5266.72469001
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -844.07817128 eV

  energy without entropy =     -844.10402686  energy(sigma->0) =     -844.08678981


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) : 0.8448761E-04  (-0.4624326E-03)
 number of electron     560.0000248 magnetization 
 augmentation part       41.6262025 magnetization 

 Broyden mixing:
  rms(total) = 0.12717E-01    rms(broyden)= 0.12695E-01
  rms(prec ) = 0.18792E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4274
  2.8002  2.5869  1.1612  1.1612  1.0990  1.0990  0.7558  0.7558

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45942.83996576
  -Hartree energ DENC   =    -77888.57132710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.10905322
  PAW double counting   =     81397.39223479   -81000.61390538
  entropy T*S    EENTRO =         0.02588975
  eigenvalues    EBANDS =     -5251.97716881
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -844.07808679 eV

  energy without entropy =     -844.10397654  energy(sigma->0) =     -844.08671671


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




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



 eigenvalue-minimisations  :  3147
 total energy-change (2. order) :-0.2101770E-02  (-0.2079884E-03)
 number of electron     560.0000248 magnetization 
 augmentation part       41.6229906 magnetization 

 Broyden mixing:
  rms(total) = 0.10109E-01    rms(broyden)= 0.10083E-01
  rms(prec ) = 0.14665E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4022
  3.0833  2.5427  1.4458  1.0299  1.0299  1.0785  0.7715  0.8192  0.8192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45942.83996576
  -Hartree energ DENC   =    -77896.72356083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.15156009
  PAW double counting   =     81429.95369243   -81033.18178565
  entropy T*S    EENTRO =         0.02592221
  eigenvalues    EBANDS =     -5243.86315355
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -844.08018856 eV

  energy without entropy =     -844.10611077  energy(sigma->0) =     -844.08882930


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




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



 eigenvalue-minimisations  :  3075
 total energy-change (2. order) :-0.2617678E-02  (-0.7378734E-04)
 number of electron     560.0000248 magnetization 
 augmentation part       41.6243444 magnetization 

 Broyden mixing:
  rms(total) = 0.63969E-02    rms(broyden)= 0.63591E-02
  rms(prec ) = 0.95796E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6160
  4.2221  2.8530  2.4996  1.0743  1.0743  1.0779  1.0779  0.8987  0.6913  0.6913

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45942.83996576
  -Hartree energ DENC   =    -77905.28709044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.17949273
  PAW double counting   =     81462.19379443   -81065.41247429
  entropy T*S    EENTRO =         0.02593155
  eigenvalues    EBANDS =     -5235.33959696
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -844.08280624 eV

  energy without entropy =     -844.10873779  energy(sigma->0) =     -844.09145009


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




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



 eigenvalue-minimisations  :  3237
 total energy-change (2. order) :-0.4848422E-02  (-0.1306986E-03)
 number of electron     560.0000248 magnetization 
 augmentation part       41.6236520 magnetization 

 Broyden mixing:
  rms(total) = 0.45179E-02    rms(broyden)= 0.45095E-02
  rms(prec ) = 0.53167E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5952
  4.9017  2.6483  2.4854  1.0035  1.0035  1.1072  1.1072  0.9571  0.9571  0.6879
  0.6879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45942.83996576
  -Hartree energ DENC   =    -77916.14012010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.20493599
  PAW double counting   =     81538.46396237   -81141.69036513
  entropy T*S    EENTRO =         0.02597483
  eigenvalues    EBANDS =     -5224.50917937
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -844.08765466 eV

  energy without entropy =     -844.11362949  energy(sigma->0) =     -844.09631294


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




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



 eigenvalue-minimisations  :  3129
 total energy-change (2. order) :-0.8781073E-03  (-0.3748596E-04)
 number of electron     560.0000248 magnetization 
 augmentation part       41.6227596 magnetization 

 Broyden mixing:
  rms(total) = 0.26479E-02    rms(broyden)= 0.26449E-02
  rms(prec ) = 0.34332E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5608
  5.2604  2.6454  2.4517  1.3308  1.0160  1.0160  1.0225  1.0225  0.9559  0.7038
  0.6524  0.6524

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45942.83996576
  -Hartree energ DENC   =    -77917.61986705
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.21470370
  PAW double counting   =     81516.51442067   -81119.74040484
  entropy T*S    EENTRO =         0.02598827
  eigenvalues    EBANDS =     -5223.04051028
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -844.08853277 eV

  energy without entropy =     -844.11452104  energy(sigma->0) =     -844.09719553


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




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



 eigenvalue-minimisations  :  2769
 total energy-change (2. order) :-0.8821599E-03  (-0.4506649E-05)
 number of electron     560.0000248 magnetization 
 augmentation part       41.6228287 magnetization 

 Broyden mixing:
  rms(total) = 0.16977E-02    rms(broyden)= 0.16973E-02
  rms(prec ) = 0.23282E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7402
  6.6726  2.9989  2.4752  2.1560  1.1291  1.1291  1.0388  1.0388  0.8888  0.8888
  0.8127  0.6973  0.6973

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45942.83996576
  -Hartree energ DENC   =    -77918.55542314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.21236873
  PAW double counting   =     81510.44651481   -81113.67250919
  entropy T*S    EENTRO =         0.02599178
  eigenvalues    EBANDS =     -5222.10349466
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -844.08941493 eV

  energy without entropy =     -844.11540671  energy(sigma->0) =     -844.09807886


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




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



 eigenvalue-minimisations  :  2742
 total energy-change (2. order) :-0.1144023E-02  (-0.6197377E-05)
 number of electron     560.0000248 magnetization 
 augmentation part       41.6228856 magnetization 

 Broyden mixing:
  rms(total) = 0.93406E-03    rms(broyden)= 0.93278E-03
  rms(prec ) = 0.11691E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7649
  7.2219  3.1662  2.5413  2.2623  1.2736  0.9567  0.9567  1.0848  1.0848  0.9780
  0.8969  0.8969  0.6940  0.6940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45942.83996576
  -Hartree energ DENC   =    -77919.74262452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.20539172
  PAW double counting   =     81511.19721559   -81114.42522611
  entropy T*S    EENTRO =         0.02599324
  eigenvalues    EBANDS =     -5220.90844562
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -844.09055895 eV

  energy without entropy =     -844.11655219  energy(sigma->0) =     -844.09922336


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




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



 eigenvalue-minimisations  :  2652
 total energy-change (2. order) :-0.2563858E-03  (-0.3553748E-05)
 number of electron     560.0000248 magnetization 
 augmentation part       41.6233403 magnetization 

 Broyden mixing:
  rms(total) = 0.47735E-03    rms(broyden)= 0.47603E-03
  rms(prec ) = 0.61747E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7613
  7.5866  3.3855  2.6004  2.4317  1.3812  0.9426  0.9426  1.0524  1.0524  1.0261
  1.0261  0.8033  0.8033  0.6927  0.6927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45942.83996576
  -Hartree energ DENC   =    -77919.88920135
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.20348591
  PAW double counting   =     81509.55520258   -81112.78218530
  entropy T*S    EENTRO =         0.02599311
  eigenvalues    EBANDS =     -5220.76124704
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -844.09081534 eV

  energy without entropy =     -844.11680845  energy(sigma->0) =     -844.09947971


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




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



 eigenvalue-minimisations  :  2022
 total energy-change (2. order) :-0.1031474E-03  (-0.6039730E-06)
 number of electron     560.0000248 magnetization 
 augmentation part       41.6232164 magnetization 

 Broyden mixing:
  rms(total) = 0.44794E-03    rms(broyden)= 0.44753E-03
  rms(prec ) = 0.51669E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7809
  7.6753  3.6096  2.7671  2.4387  1.7002  1.2102  1.2102  0.9502  0.9502  1.0535
  1.0535  0.8334  0.8334  0.8088  0.6997  0.6997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45942.83996576
  -Hartree energ DENC   =    -77919.90319889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.20434783
  PAW double counting   =     81507.71918506   -81110.94607130
  entropy T*S    EENTRO =         0.02599259
  eigenvalues    EBANDS =     -5220.74831053
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -844.09091848 eV

  energy without entropy =     -844.11691108  energy(sigma->0) =     -844.09958268


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




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



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.4851384E-04  (-0.2955681E-06)
 number of electron     560.0000248 magnetization 
 augmentation part       41.6232121 magnetization 

 Broyden mixing:
  rms(total) = 0.32097E-03    rms(broyden)= 0.32075E-03
  rms(prec ) = 0.35794E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8297
  8.0145  4.3193  2.8266  2.5014  1.9749  1.3682  0.9716  0.9716  1.0962  1.0962
  0.9376  0.9376  0.9036  0.9036  0.8956  0.6931  0.6931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45942.83996576
  -Hartree energ DENC   =    -77919.88174587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.20479172
  PAW double counting   =     81507.74315428   -81110.96945733
  entropy T*S    EENTRO =         0.02599221
  eigenvalues    EBANDS =     -5220.77083875
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -844.09096700 eV

  energy without entropy =     -844.11695920  energy(sigma->0) =     -844.09963107


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




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



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.1719611E-04  (-0.1749014E-06)
 number of electron     560.0000248 magnetization 
 augmentation part       41.6231405 magnetization 

 Broyden mixing:
  rms(total) = 0.14928E-03    rms(broyden)= 0.14890E-03
  rms(prec ) = 0.16871E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8063
  7.9785  4.5183  2.8611  2.4957  1.9940  1.5187  1.1450  1.1450  0.9679  0.9679
  1.0887  1.0887  0.9596  0.8249  0.8249  0.6978  0.6978  0.7392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45942.83996576
  -Hartree energ DENC   =    -77919.87975574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.20547009
  PAW double counting   =     81508.03293460   -81111.25922463
  entropy T*S    EENTRO =         0.02599275
  eigenvalues    EBANDS =     -5220.77353802
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -844.09098419 eV

  energy without entropy =     -844.11697695  energy(sigma->0) =     -844.09964845


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




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



 eigenvalue-minimisations  :  2022
 total energy-change (2. order) :-0.3192341E-05  (-0.7240084E-07)
 number of electron     560.0000248 magnetization 
 augmentation part       41.6231405 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45942.83996576
  -Hartree energ DENC   =    -77919.88027101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.20570171
  PAW double counting   =     81508.17858233   -81111.40494691
  entropy T*S    EENTRO =         0.02599322
  eigenvalues    EBANDS =     -5220.77318347
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -844.09098739 eV

  energy without entropy =     -844.11698060  energy(sigma->0) =     -844.09965179


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




 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 -90.2287       2 -90.2559       3 -90.0823       4 -89.9805       5 -89.9847
       6 -90.2133       7 -90.3240       8 -90.1229       9 -90.2028      10 -90.0667
      11 -89.9566      12 -90.3211      13 -90.2019      14 -90.1717      15 -90.3695
      16 -90.2355      17 -91.0211      18 -89.9937      19 -90.2783      20 -90.1835
      21 -90.3254      22 -90.1624      23 -90.1337      24 -90.5720      25 -89.9755
      26 -90.4526      27 -90.1798      28 -91.0649      29 -90.6726      30 -90.4397
      31 -91.1602      32 -75.4853      33 -76.2074      34 -76.1256      35 -75.9147
      36 -76.4997      37 -76.0342      38 -76.1201      39 -75.7491      40 -76.0707
      41 -76.1400      42 -76.0786      43 -75.6599      44 -76.1325      45 -76.2124
      46 -76.1363      47 -76.5811      48 -75.5127      49 -75.9140      50 -76.0800
      51 -75.9927      52 -76.4768      53 -76.1357      54 -76.1341      55 -76.0945
      56 -76.0604      57 -76.2033      58 -76.0603      59 -76.2480      60 -76.0669
      61 -76.0266      62 -76.4148      63 -75.5143      64 -76.3949      65 -76.1085
      66 -76.7793      67 -76.5476      68 -76.3300      69 -76.0899      70 -76.4615
      71 -76.0808      72 -76.2415      73 -76.0635      74 -76.4182      75 -76.2039
      76 -76.6054      77 -76.2272      78 -76.1805      79 -75.5401      80 -76.0119
      81 -76.0688      82 -76.4023      83 -76.5389      84 -76.1418      85 -76.1314
      86 -76.7904      87 -76.0600      88 -76.4101      89 -76.0479      90 -76.3360
      91 -76.1175      92 -75.9262      93 -76.1322      94 -76.1491      95 -76.0470
      96 -76.2731      97 -76.1969      98 -76.2127      99 -75.9183     100 -75.6438
     101 -75.2422     102 -38.9734     103 -40.7188     104 -39.0119     105 -40.6861
     106 -38.9849     107 -40.7580     108 -39.0168     109 -40.7503     110 -40.2496
     111 -40.2338     112 -40.4371     113 -40.0653     114 -39.9825     115 -39.8180
     116 -40.0276     117 -38.3499
 
 
 
 E-fermi :  -1.8206     XC(G=0):  -6.1487     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.2632      2.00000
      2     -21.7933      2.00000
      3     -21.6552      2.00000
      4     -21.5881      2.00000
      5     -21.5467      2.00000
      6     -21.4541      2.00000
      7     -21.4174      2.00000
      8     -21.4128      2.00000
      9     -21.4042      2.00000
     10     -21.3853      2.00000
     11     -21.3560      2.00000
     12     -21.3028      2.00000
     13     -21.1710      2.00000
     14     -21.1465      2.00000
     15     -21.0137      2.00000
     16     -21.0057      2.00000
     17     -20.9875      2.00000
     18     -20.9399      2.00000
     19     -20.9166      2.00000
     20     -20.9052      2.00000
     21     -20.8696      2.00000
     22     -20.8092      2.00000
     23     -20.7632      2.00000
     24     -20.6373      2.00000
     25     -20.5968      2.00000
     26     -20.5218      2.00000
     27     -20.4922      2.00000
     28     -20.4401      2.00000
     29     -20.4174      2.00000
     30     -20.3910      2.00000
     31     -20.3757      2.00000
     32     -20.3611      2.00000
     33     -20.2852      2.00000
     34     -20.2065      2.00000
     35     -20.1723      2.00000
     36     -20.1592      2.00000
     37     -20.1477      2.00000
     38     -20.1406      2.00000
     39     -20.0923      2.00000
     40     -20.0271      2.00000
     41     -20.0223      2.00000
     42     -19.9716      2.00000
     43     -19.9595      2.00000
     44     -19.9162      2.00000
     45     -19.8995      2.00000
     46     -19.8843      2.00000
     47     -19.8733      2.00000
     48     -19.8537      2.00000
     49     -19.8486      2.00000
     50     -19.8336      2.00000
     51     -19.8128      2.00000
     52     -19.8044      2.00000
     53     -19.7908      2.00000
     54     -19.7885      2.00000
     55     -19.7681      2.00000
     56     -19.7552      2.00000
     57     -19.7279      2.00000
     58     -19.7179      2.00000
     59     -19.7033      2.00000
     60     -19.6887      2.00000
     61     -19.6853      2.00000
     62     -19.6703      2.00000
     63     -19.6538      2.00000
     64     -19.6172      2.00000
     65     -19.5892      2.00000
     66     -19.5842      2.00000
     67     -19.5684      2.00000
     68     -19.4986      2.00000
     69     -19.4339      2.00000
     70     -18.8100      2.00000
     71     -11.6373      2.00000
     72     -11.1822      2.00000
     73     -11.0561      2.00000
     74     -10.8843      2.00000
     75     -10.8313      2.00000
     76     -10.7832      2.00000
     77     -10.7516      2.00000
     78     -10.7459      2.00000
     79     -10.6746      2.00000
     80     -10.5584      2.00000
     81     -10.4083      2.00000
     82     -10.0290      2.00000
     83     -10.0028      2.00000
     84      -9.9732      2.00000
     85      -9.8847      2.00000
     86      -9.8447      2.00000
     87      -9.8043      2.00000
     88      -9.7995      2.00000
     89      -9.7827      2.00000
     90      -9.6539      2.00000
     91      -9.6159      2.00000
     92      -9.3535      2.00000
     93      -9.2319      2.00000
     94      -8.9758      2.00000
     95      -8.9569      2.00000
     96      -8.9071      2.00000
     97      -8.8615      2.00000
     98      -8.7975      2.00000
     99      -8.7734      2.00000
    100      -8.7112      2.00000
    101      -8.6802      2.00000
    102      -8.6023      2.00000
    103      -8.5509      2.00000
    104      -8.3639      2.00000
    105      -8.3243      2.00000
    106      -8.3123      2.00000
    107      -8.1898      2.00000
    108      -8.1204      2.00000
    109      -8.0958      2.00000
    110      -8.0704      2.00000
    111      -8.0498      2.00000
    112      -8.0347      2.00000
    113      -8.0107      2.00000
    114      -7.9455      2.00000
    115      -7.9355      2.00000
    116      -7.9109      2.00000
    117      -7.8946      2.00000
    118      -7.8782      2.00000
    119      -7.8538      2.00000
    120      -7.8326      2.00000
    121      -7.7886      2.00000
    122      -7.7366      2.00000
    123      -7.7152      2.00000
    124      -7.7101      2.00000
    125      -7.6674      2.00000
    126      -7.6434      2.00000
    127      -7.6107      2.00000
    128      -7.5601      2.00000
    129      -7.5464      2.00000
    130      -7.5111      2.00000
    131      -7.4734      2.00000
    132      -7.4441      2.00000
    133      -7.4273      2.00000
    134      -7.4178      2.00000
    135      -7.3000      2.00000
    136      -7.2790      2.00000
    137      -7.2446      2.00000
    138      -7.0246      2.00000
    139      -6.8927      2.00000
    140      -6.8150      2.00000
    141      -6.6699      2.00000
    142      -6.4245      2.00000
    143      -6.0589      2.00000
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    200      -4.3182      2.00000
    201      -4.2908      2.00000
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    206      -4.1786      2.00000
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    215      -3.9545      2.00000
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    250      -3.1867      2.00000
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    254      -3.1065      2.00000
    255      -3.0735      2.00000
    256      -3.0563      2.00000
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    262      -2.9455      2.00000
    263      -2.9405      2.00000
    264      -2.9100      2.00000
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    266      -2.8212      2.00000
    267      -2.7942      2.00000
    268      -2.7864      2.00000
    269      -2.7524      2.00000
    270      -2.7436      2.00000
    271      -2.7034      2.00000
    272      -2.6429      2.00000
    273      -2.6109      2.00000
    274      -2.5946      2.00000
    275      -2.5807      2.00000
    276      -2.5227      2.00001
    277      -2.4533      2.00007
    278      -2.3789      2.00057
    279      -2.0642      2.07090
    280      -1.9645      1.93320
    281       2.3830     -0.00000
    282       3.0554     -0.00000
    283       3.1870     -0.00000
    284       3.7357      0.00000
    285       4.3057      0.00000
    286       4.3877      0.00000
    287       4.4130      0.00000
    288       4.4468      0.00000
    289       4.6417      0.00000
    290       4.6885      0.00000
    291       4.8334      0.00000
    292       4.9392      0.00000
    293       5.1091      0.00000
    294       5.2039      0.00000
    295       5.2455      0.00000
    296       5.2853      0.00000
    297       5.3227      0.00000
    298       5.3685      0.00000
    299       5.4604      0.00000
    300       5.4737      0.00000
    301       5.5074      0.00000
    302       5.5700      0.00000
    303       5.6895      0.00000
    304       5.7537      0.00000
    305       5.8075      0.00000
    306       5.8775      0.00000
    307       5.9598      0.00000
    308       5.9992      0.00000
    309       6.0891      0.00000
    310       6.0957      0.00000
    311       6.1924      0.00000
    312       6.2104      0.00000
    313       6.2347      0.00000
    314       6.2412      0.00000
    315       6.3285      0.00000
    316       6.3534      0.00000
    317       6.3671      0.00000
    318       6.4126      0.00000
    319       6.4265      0.00000
    320       6.4674      0.00000
    321       6.5611      0.00000
    322       6.5666      0.00000
    323       6.5774      0.00000
    324       6.6151      0.00000
    325       6.6426      0.00000
    326       6.6588      0.00000
    327       6.7119      0.00000
    328       6.7484      0.00000
    329       6.7882      0.00000
    330       6.8044      0.00000
    331       6.8438      0.00000
    332       6.8588      0.00000
    333       6.8834      0.00000
    334       6.9073      0.00000
    335       6.9323      0.00000
    336       6.9588      0.00000
    337       6.9878      0.00000
    338       7.0285      0.00000
    339       7.0638      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
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      1     -22.2465      2.00000
      2     -21.7560      2.00000
      3     -21.7002      2.00000
      4     -21.6204      2.00000
      5     -21.5279      2.00000
      6     -21.4904      2.00000
      7     -21.4611      2.00000
      8     -21.3805      2.00000
      9     -21.3184      2.00000
     10     -21.3081      2.00000
     11     -21.2941      2.00000
     12     -21.2839      2.00000
     13     -21.2711      2.00000
     14     -21.2481      2.00000
     15     -21.2005      2.00000
     16     -21.0924      2.00000
     17     -21.0207      2.00000
     18     -20.9614      2.00000
     19     -20.8452      2.00000
     20     -20.8207      2.00000
     21     -20.8059      2.00000
     22     -20.7373      2.00000
     23     -20.6896      2.00000
     24     -20.6156      2.00000
     25     -20.5678      2.00000
     26     -20.5503      2.00000
     27     -20.5308      2.00000
     28     -20.4727      2.00000
     29     -20.4439      2.00000
     30     -20.3776      2.00000
     31     -20.3159      2.00000
     32     -20.2834      2.00000
     33     -20.2554      2.00000
     34     -20.2255      2.00000
     35     -20.2185      2.00000
     36     -20.1867      2.00000
     37     -20.1375      2.00000
     38     -20.0805      2.00000
     39     -20.0461      2.00000
     40     -20.0327      2.00000
     41     -19.9901      2.00000
     42     -19.9687      2.00000
     43     -19.9452      2.00000
     44     -19.9295      2.00000
     45     -19.9199      2.00000
     46     -19.8942      2.00000
     47     -19.8921      2.00000
     48     -19.8625      2.00000
     49     -19.8521      2.00000
     50     -19.8459      2.00000
     51     -19.8324      2.00000
     52     -19.8152      2.00000
     53     -19.8047      2.00000
     54     -19.7883      2.00000
     55     -19.7613      2.00000
     56     -19.7568      2.00000
     57     -19.7464      2.00000
     58     -19.7350      2.00000
     59     -19.7256      2.00000
     60     -19.7052      2.00000
     61     -19.6974      2.00000
     62     -19.6797      2.00000
     63     -19.6530      2.00000
     64     -19.6075      2.00000
     65     -19.5874      2.00000
     66     -19.5853      2.00000
     67     -19.5689      2.00000
     68     -19.4991      2.00000
     69     -19.4321      2.00000
     70     -18.8118      2.00000
     71     -11.4119      2.00000
     72     -11.3064      2.00000
     73     -11.0828      2.00000
     74     -10.9417      2.00000
     75     -10.9095      2.00000
     76     -10.6886      2.00000
     77     -10.6349      2.00000
     78     -10.5913      2.00000
     79     -10.5220      2.00000
     80     -10.4831      2.00000
     81     -10.4713      2.00000
     82     -10.4319      2.00000
     83     -10.4145      2.00000
     84     -10.2451      2.00000
     85      -9.9151      2.00000
     86      -9.8877      2.00000
     87      -9.8512      2.00000
     88      -9.6811      2.00000
     89      -9.4296      2.00000
     90      -9.2539      2.00000
     91      -9.2328      2.00000
     92      -9.2048      2.00000
     93      -9.1476      2.00000
     94      -9.1323      2.00000
     95      -9.1119      2.00000
     96      -9.0481      2.00000
     97      -8.9792      2.00000
     98      -8.9649      2.00000
     99      -8.8358      2.00000
    100      -8.7738      2.00000
    101      -8.7451      2.00000
    102      -8.5977      2.00000
    103      -8.4500      2.00000
    104      -8.4155      2.00000
    105      -8.3563      2.00000
    106      -8.2495      2.00000
    107      -8.2250      2.00000
    108      -8.1433      2.00000
    109      -8.1008      2.00000
    110      -8.0675      2.00000
    111      -8.0507      2.00000
    112      -8.0452      2.00000
    113      -7.9757      2.00000
    114      -7.9193      2.00000
    115      -7.9139      2.00000
    116      -7.8986      2.00000
    117      -7.8839      2.00000
    118      -7.8544      2.00000
    119      -7.8368      2.00000
    120      -7.7961      2.00000
    121      -7.7470      2.00000
    122      -7.7283      2.00000
    123      -7.6938      2.00000
    124      -7.6911      2.00000
    125      -7.6826      2.00000
    126      -7.6234      2.00000
    127      -7.6203      2.00000
    128      -7.5969      2.00000
    129      -7.5555      2.00000
    130      -7.5193      2.00000
    131      -7.4802      2.00000
    132      -7.4444      2.00000
    133      -7.4363      2.00000
    134      -7.3957      2.00000
    135      -7.3636      2.00000
    136      -7.3341      2.00000
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    138      -7.0155      2.00000
    139      -6.8688      2.00000
    140      -6.8142      2.00000
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    143      -5.9723      2.00000
    144      -5.8447      2.00000
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    146      -5.7372      2.00000
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    150      -5.5205      2.00000
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    154      -5.4403      2.00000
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    160      -5.2678      2.00000
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    163      -5.1943      2.00000
    164      -5.1538      2.00000
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    168      -5.0874      2.00000
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    170      -5.0363      2.00000
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    172      -4.9860      2.00000
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    177      -4.8469      2.00000
    178      -4.8337      2.00000
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    180      -4.7695      2.00000
    181      -4.7475      2.00000
    182      -4.7335      2.00000
    183      -4.7005      2.00000
    184      -4.6801      2.00000
    185      -4.6600      2.00000
    186      -4.6257      2.00000
    187      -4.6069      2.00000
    188      -4.5850      2.00000
    189      -4.5577      2.00000
    190      -4.5357      2.00000
    191      -4.5134      2.00000
    192      -4.4963      2.00000
    193      -4.4645      2.00000
    194      -4.4406      2.00000
    195      -4.4201      2.00000
    196      -4.3853      2.00000
    197      -4.3787      2.00000
    198      -4.3577      2.00000
    199      -4.3137      2.00000
    200      -4.3084      2.00000
    201      -4.2715      2.00000
    202      -4.2508      2.00000
    203      -4.2311      2.00000
    204      -4.2140      2.00000
    205      -4.1853      2.00000
    206      -4.1606      2.00000
    207      -4.1447      2.00000
    208      -4.1015      2.00000
    209      -4.0961      2.00000
    210      -4.0786      2.00000
    211      -4.0602      2.00000
    212      -4.0536      2.00000
    213      -4.0384      2.00000
    214      -4.0034      2.00000
    215      -3.9857      2.00000
    216      -3.9512      2.00000
    217      -3.9282      2.00000
    218      -3.8776      2.00000
    219      -3.8692      2.00000
    220      -3.8444      2.00000
    221      -3.8415      2.00000
    222      -3.8274      2.00000
    223      -3.8048      2.00000
    224      -3.7837      2.00000
    225      -3.7532      2.00000
    226      -3.7218      2.00000
    227      -3.7118      2.00000
    228      -3.7002      2.00000
    229      -3.6685      2.00000
    230      -3.6543      2.00000
    231      -3.6438      2.00000
    232      -3.6135      2.00000
    233      -3.5724      2.00000
    234      -3.5496      2.00000
    235      -3.5403      2.00000
    236      -3.5174      2.00000
    237      -3.5070      2.00000
    238      -3.4928      2.00000
    239      -3.4609      2.00000
    240      -3.3993      2.00000
    241      -3.3353      2.00000
    242      -3.3205      2.00000
    243      -3.3051      2.00000
    244      -3.3001      2.00000
    245      -3.2880      2.00000
    246      -3.2681      2.00000
    247      -3.2590      2.00000
    248      -3.2169      2.00000
    249      -3.2080      2.00000
    250      -3.1752      2.00000
    251      -3.1392      2.00000
    252      -3.1276      2.00000
    253      -3.1042      2.00000
    254      -3.0977      2.00000
    255      -3.0768      2.00000
    256      -3.0504      2.00000
    257      -3.0485      2.00000
    258      -3.0195      2.00000
    259      -3.0012      2.00000
    260      -2.9795      2.00000
    261      -2.9421      2.00000
    262      -2.9405      2.00000
    263      -2.9242      2.00000
    264      -2.9019      2.00000
    265      -2.8533      2.00000
    266      -2.8395      2.00000
    267      -2.8309      2.00000
    268      -2.7745      2.00000
    269      -2.7492      2.00000
    270      -2.7255      2.00000
    271      -2.6852      2.00000
    272      -2.6623      2.00000
    273      -2.6395      2.00000
    274      -2.6077      2.00000
    275      -2.5879      2.00000
    276      -2.5490      2.00000
    277      -2.4967      2.00002
    278      -2.3828      2.00052
    279      -2.0591      2.07059
    280      -1.9627      1.92698
    281       2.5942     -0.00000
    282       3.1321     -0.00000
    283       3.5527      0.00000
    284       3.6134      0.00000
    285       3.9432      0.00000
    286       4.1442      0.00000
    287       4.2655      0.00000
    288       4.5486      0.00000
    289       4.6730      0.00000
    290       4.7364      0.00000
    291       4.7842      0.00000
    292       4.8386      0.00000
    293       4.8864      0.00000
    294       4.9789      0.00000
    295       5.1410      0.00000
    296       5.2114      0.00000
    297       5.3245      0.00000
    298       5.4739      0.00000
    299       5.5262      0.00000
    300       5.5777      0.00000
    301       5.6456      0.00000
    302       5.7038      0.00000
    303       5.7314      0.00000
    304       5.7479      0.00000
    305       5.8523      0.00000
    306       5.9402      0.00000
    307       5.9556      0.00000
    308       6.0247      0.00000
    309       6.0715      0.00000
    310       6.1355      0.00000
    311       6.1567      0.00000
    312       6.1890      0.00000
    313       6.2558      0.00000
    314       6.3023      0.00000
    315       6.3251      0.00000
    316       6.3843      0.00000
    317       6.4146      0.00000
    318       6.4373      0.00000
    319       6.4544      0.00000
    320       6.5130      0.00000
    321       6.5616      0.00000
    322       6.5784      0.00000
    323       6.6115      0.00000
    324       6.6337      0.00000
    325       6.7156      0.00000
    326       6.7333      0.00000
    327       6.7637      0.00000
    328       6.7741      0.00000
    329       6.7927      0.00000
    330       6.8319      0.00000
    331       6.8382      0.00000
    332       6.8644      0.00000
    333       6.8766      0.00000
    334       6.9117      0.00000
    335       6.9324      0.00000
    336       6.9531      0.00000
    337       6.9916      0.00000
    338       7.0135      0.00000
    339       7.0372      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.2511      2.00000
      2     -21.7391      2.00000
      3     -21.6817      2.00000
      4     -21.6172      2.00000
      5     -21.5255      2.00000
      6     -21.5063      2.00000
      7     -21.4750      2.00000
      8     -21.3800      2.00000
      9     -21.3285      2.00000
     10     -21.3097      2.00000
     11     -21.2682      2.00000
     12     -21.2624      2.00000
     13     -21.2590      2.00000
     14     -21.2489      2.00000
     15     -21.2319      2.00000
     16     -21.1503      2.00000
     17     -21.0888      2.00000
     18     -20.9050      2.00000
     19     -20.8827      2.00000
     20     -20.8121      2.00000
     21     -20.7195      2.00000
     22     -20.6954      2.00000
     23     -20.6457      2.00000
     24     -20.6007      2.00000
     25     -20.5870      2.00000
     26     -20.5662      2.00000
     27     -20.5418      2.00000
     28     -20.5139      2.00000
     29     -20.4524      2.00000
     30     -20.3889      2.00000
     31     -20.3735      2.00000
     32     -20.2901      2.00000
     33     -20.2591      2.00000
     34     -20.2406      2.00000
     35     -20.2266      2.00000
     36     -20.1524      2.00000
     37     -20.1273      2.00000
     38     -20.0791      2.00000
     39     -20.0427      2.00000
     40     -20.0319      2.00000
     41     -19.9912      2.00000
     42     -19.9831      2.00000
     43     -19.9499      2.00000
     44     -19.9121      2.00000
     45     -19.8941      2.00000
     46     -19.8841      2.00000
     47     -19.8643      2.00000
     48     -19.8496      2.00000
     49     -19.8420      2.00000
     50     -19.8367      2.00000
     51     -19.8212      2.00000
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    297       5.2465      0.00000
    298       5.3387      0.00000
    299       5.4428      0.00000
    300       5.5717      0.00000
    301       5.5741      0.00000
    302       5.6221      0.00000
    303       5.6935      0.00000
    304       5.8113      0.00000
    305       5.8684      0.00000
    306       5.9725      0.00000
    307       6.0772      0.00000
    308       6.1249      0.00000
    309       6.1814      0.00000
    310       6.2198      0.00000
    311       6.2914      0.00000
    312       6.3398      0.00000
    313       6.3435      0.00000
    314       6.3863      0.00000
    315       6.4285      0.00000
    316       6.4408      0.00000
    317       6.4972      0.00000
    318       6.5259      0.00000
    319       6.5378      0.00000
    320       6.5794      0.00000
    321       6.5890      0.00000
    322       6.6276      0.00000
    323       6.6422      0.00000
    324       6.6943      0.00000
    325       6.7388      0.00000
    326       6.7576      0.00000
    327       6.7966      0.00000
    328       6.8159      0.00000
    329       6.8431      0.00000
    330       6.8626      0.00000
    331       6.9004      0.00000
    332       6.9084      0.00000
    333       6.9254      0.00000
    334       6.9541      0.00000
    335       6.9658      0.00000
    336       6.9991      0.00000
    337       7.0219      0.00000
    338       7.0463      0.00000
    339       7.0948      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
 19.201  26.793  -0.002  -0.001  -0.001  -0.003  -0.002  -0.002
 26.793  37.394  -0.003  -0.001  -0.001  -0.005  -0.002  -0.003
 -0.002  -0.003   4.282  -0.000   0.000   7.986  -0.000   0.000
 -0.001  -0.001  -0.000   4.282  -0.000  -0.000   7.985  -0.000
 -0.001  -0.001   0.000  -0.000   4.282   0.000  -0.000   7.985
 -0.003  -0.005   7.986  -0.000   0.000  14.903  -0.001   0.000
 -0.002  -0.002  -0.000   7.985  -0.000  -0.001  14.902  -0.001
 -0.002  -0.003   0.000  -0.000   7.985   0.000  -0.001  14.903
 total augmentation occupancy for first ion, spin component:           1
 13.356  -7.078   0.200   0.010   0.076  -0.081  -0.006  -0.033
 -7.078   3.881  -0.118  -0.006  -0.042   0.047   0.003   0.019
  0.200  -0.118   5.979   0.059  -0.119  -1.968  -0.016   0.046
  0.010  -0.006   0.059   6.441   0.021  -0.016  -2.147  -0.009
  0.076  -0.042  -0.119   0.021   5.976   0.046  -0.009  -1.965
 -0.081   0.047  -1.968  -0.016   0.046   0.667   0.005  -0.018
 -0.006   0.003  -0.016  -2.147  -0.009   0.005   0.736   0.003
 -0.033   0.019   0.046  -0.009  -1.965  -0.018   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   57489.62132 57496.38807-69043.35802   -47.32108   334.05366  -103.71549
  Hartree 67523.95127 67240.12322-56844.16278    11.87999   380.07022   -68.24425
  E(xc)   -2608.96500 -2607.42640 -2608.46581     0.66448    -0.16639    -0.12576
  Local  ************************117989.09078    50.23136  -735.49353   145.48821
  n-local  -801.78690  -795.11179  -782.17340   -10.90637    -4.23796    -0.83043
  augment   335.73090   331.53958   329.52219     0.50843     1.70794     1.76406
  Kinetic 10530.35141 10463.82739 10428.53509     6.50490    24.67875    24.14027
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -26.5082623    -31.6527954    -47.4147682     11.5617096      0.6126906     -1.5233870
  in kB      -19.0923542    -22.7976611    -34.1500903      8.3272247      0.4412852     -1.0972067
  external PRESSURE =     -25.3467019 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
 -----------------------------------------------------------------------------------------------
   0.454E+01 0.107E+02 0.738E+02   -.409E+01 -.993E+01 -.735E+02   -.444E+00 -.723E+00 -.799E-01   -.762E-04 -.109E-03 -.912E-04
   0.229E+01 0.771E+01 0.231E+03   -.244E+01 -.750E+01 -.231E+03   0.843E-01 -.264E+00 -.358E+00   0.918E-06 -.353E-04 0.199E-03
   0.422E+02 0.544E+02 -.454E+03   -.420E+02 -.554E+02 0.455E+03   -.215E+00 0.978E+00 -.439E+00   -.296E-04 -.932E-04 0.424E-03
   0.230E+01 -.916E+01 0.508E+03   -.263E+01 0.118E+02 -.509E+03   0.320E+00 -.269E+01 0.142E+01   -.598E-04 -.828E-04 0.343E-03
   0.170E+02 -.743E+00 -.762E+02   -.144E+02 0.184E+01 0.768E+02   -.279E+01 -.650E+00 -.116E+01   -.150E-03 -.558E-04 -.135E-03
   0.815E+01 0.273E+00 0.375E+03   -.797E+01 -.992E-01 -.376E+03   -.194E+00 -.162E+00 0.246E+00   -.704E-04 -.809E-04 0.496E-03
   -.981E+01 0.357E+01 -.219E+03   0.348E+01 -.129E+01 0.220E+03   0.644E+01 -.221E+01 -.456E+00   -.183E-04 -.630E-04 0.504E-04
   -.281E+00 0.210E+00 0.748E+02   0.170E+00 -.393E+00 -.746E+02   0.100E-01 -.277E-01 -.939E-02   -.475E-04 0.948E-04 -.755E-04
   -.349E+00 0.570E+01 0.228E+03   0.244E+00 -.535E+01 -.227E+03   0.830E-01 -.355E+00 -.293E+00   -.315E-05 0.314E-04 0.214E-03
   0.116E+02 -.609E+02 -.465E+03   -.142E+02 0.601E+02 0.462E+03   0.293E+01 0.801E+00 0.269E+01   -.592E-04 0.115E-03 0.497E-03
   0.309E+01 -.145E+02 0.509E+03   -.333E+01 0.171E+02 -.511E+03   0.239E+00 -.262E+01 0.156E+01   -.744E-04 0.211E-03 0.202E-03
   0.105E+02 0.352E+01 -.101E+03   -.993E+01 -.383E+01 0.101E+03   -.311E+00 0.179E+00 0.632E+00   -.155E-03 0.623E-04 -.116E-03
   0.663E+01 -.218E+01 0.374E+03   -.656E+01 0.217E+01 -.374E+03   -.750E-01 -.270E-01 0.340E+00   -.796E-04 0.807E-04 0.460E-03
   0.150E+01 0.183E+02 -.272E+03   -.765E+00 -.175E+02 0.273E+03   -.694E+00 -.780E+00 -.111E+01   0.428E-04 0.807E-04 0.365E-04
   -.373E+01 -.184E+01 0.813E+02   0.379E+01 0.139E+01 -.817E+02   -.344E-01 0.408E+00 0.203E+00   0.633E-04 -.990E-04 -.828E-04
   -.646E+01 0.630E+01 0.227E+03   0.645E+01 -.601E+01 -.227E+03   0.783E-01 -.317E+00 0.195E+00   0.815E-05 -.261E-04 0.225E-03
   -.461E+02 0.854E+02 -.490E+03   0.431E+02 -.818E+02 0.488E+03   0.289E+01 -.368E+01 0.239E+01   0.462E-05 -.881E-04 0.288E-03
   -.583E+01 -.437E+01 0.511E+03   0.544E+01 0.715E+01 -.513E+03   0.437E+00 -.281E+01 0.153E+01   -.170E-04 -.907E-04 0.457E-03
   0.187E+01 -.167E+02 -.654E+02   -.248E+01 0.178E+02 0.651E+02   0.331E+00 -.346E+00 0.962E-01   0.134E-03 0.604E-05 -.190E-03
   -.126E+01 0.690E+00 0.381E+03   0.130E+01 -.676E+00 -.381E+03   -.134E-01 0.304E-01 -.377E+00   0.101E-03 -.121E-03 0.472E-03
   -.895E+01 -.227E+02 -.227E+03   0.117E+02 0.225E+02 0.226E+03   -.275E+01 0.173E+00 0.148E+01   0.510E-04 -.741E-04 0.508E-04
   -.273E+01 -.828E+01 0.748E+02   0.254E+01 0.731E+01 -.744E+02   0.126E+00 0.901E+00 -.259E+00   0.363E-04 0.838E-04 -.154E-04
   0.247E-01 0.457E+01 0.233E+03   0.340E+00 -.434E+01 -.233E+03   -.304E+00 -.195E+00 0.202E+00   0.198E-04 0.261E-04 0.248E-03
   -.288E+02 -.715E+02 -.473E+03   0.248E+02 0.731E+02 0.477E+03   0.332E+01 -.185E+01 -.405E+01   0.456E-05 0.145E-03 0.351E-03
   -.658E+01 -.677E+01 0.512E+03   0.605E+01 0.955E+01 -.514E+03   0.575E+00 -.278E+01 0.155E+01   -.186E-05 0.238E-03 0.380E-03
   -.322E+01 0.361E+01 -.103E+03   0.223E+01 -.510E+01 0.101E+03   0.133E+01 0.845E+00 0.231E+01   0.139E-03 0.719E-05 -.964E-04
   -.265E+01 -.643E+01 0.385E+03   0.244E+01 0.606E+01 -.385E+03   0.215E+00 0.375E+00 -.116E+00   0.109E-03 0.989E-04 0.437E-03
   -.234E+02 0.162E+02 -.280E+03   0.209E+02 -.169E+02 0.279E+03   0.257E+01 0.809E+00 0.716E+00   -.292E-04 0.722E-04 0.422E-04
   -.257E+02 0.243E+02 -.551E+03   0.293E+02 -.238E+02 0.549E+03   -.363E+01 -.584E+00 0.255E+01   0.438E-04 -.676E-04 0.492E-03
   -.522E+01 0.664E+02 -.572E+03   0.235E+01 -.645E+02 0.569E+03   0.279E+01 -.128E+01 0.339E+01   0.566E-04 -.203E-03 0.580E-03
   0.599E+02 -.457E+02 -.578E+03   -.500E+02 0.422E+02 0.574E+03   -.958E+01 0.345E+01 0.368E+01   -.199E-03 0.604E-04 0.443E-03
   0.764E+02 -.481E+02 0.903E+03   -.962E+02 0.412E+02 -.928E+03   0.198E+02 0.690E+01 0.255E+02   0.417E-04 0.356E-05 -.112E-03
   0.517E+02 -.259E+02 -.114E+03   -.620E+02 0.380E+02 0.127E+03   0.102E+02 -.121E+02 -.130E+02   -.229E-03 -.122E-03 -.153E-03
   0.108E+03 0.534E+01 0.458E+03   -.132E+03 -.706E+01 -.457E+03   0.240E+02 0.174E+01 -.361E+00   -.114E-03 -.110E-03 0.515E-03
   0.822E+02 0.954E+02 -.344E+03   -.903E+02 -.106E+03 0.325E+03   0.804E+01 0.103E+02 0.189E+02   -.101E-03 -.309E-03 0.226E-03
   -.380E+02 0.794E+02 0.863E+03   0.315E+02 -.109E+03 -.849E+03   0.656E+01 0.291E+02 -.145E+02   -.913E-04 -.309E-03 -.833E-04
   -.626E+02 -.290E+02 0.698E+02   0.810E+02 0.385E+02 -.787E+02   -.184E+02 -.973E+01 0.883E+01   -.152E-03 -.157E-03 -.314E-03
   -.857E+02 0.656E+01 0.447E+03   0.107E+03 -.913E+01 -.447E+03   -.211E+02 0.248E+01 -.173E+00   0.122E-04 -.782E-04 0.623E-03
   0.164E+02 -.254E+02 -.630E+03   -.790E+01 0.119E+02 0.646E+03   -.842E+01 0.135E+02 -.158E+02   -.649E-05 -.954E-05 0.596E-03
   0.168E+02 0.975E+02 0.708E+03   -.204E+02 -.120E+03 -.713E+03   0.370E+01 0.230E+02 0.426E+01   -.111E-03 -.169E-03 0.745E-03
   0.628E+02 -.773E+01 -.950E+02   -.768E+02 0.462E+01 0.794E+02   0.135E+02 0.245E+01 0.168E+02   0.180E-03 -.875E-04 -.400E-03
   0.167E+02 -.936E+02 0.641E+03   -.185E+02 0.115E+03 -.636E+03   0.174E+01 -.212E+02 -.454E+01   -.171E-03 -.101E-03 0.680E-03
   0.458E+02 -.830E+02 -.326E+03   -.512E+02 0.999E+02 0.342E+03   0.542E+01 -.169E+02 -.162E+02   -.243E-03 -.758E-04 -.133E-03
   -.216E+02 0.974E+02 0.160E+03   0.284E+02 -.119E+03 -.150E+03   -.678E+01 0.217E+02 -.910E+01   -.220E-04 -.104E-03 -.170E-04
   0.791E+02 0.873E+02 -.863E+03   -.822E+02 -.711E+02 0.894E+03   0.304E+01 -.162E+02 -.310E+02   -.123E-03 -.970E-05 0.491E-03
   -.256E+02 -.455E+02 0.303E+03   0.321E+02 0.587E+02 -.314E+03   -.655E+01 -.131E+02 0.105E+02   -.332E-04 -.114E-03 0.108E-03
   -.588E+02 0.111E+03 -.942E+03   0.627E+02 -.118E+03 0.965E+03   -.382E+01 0.701E+01 -.225E+02   -.352E-04 -.347E-04 0.548E-03
   0.896E+02 -.469E+02 0.892E+03   -.116E+03 0.424E+02 -.912E+03   0.262E+02 0.446E+01 0.203E+02   0.190E-03 -.146E-03 0.504E-03
   0.726E+02 -.448E+02 -.686E+02   -.881E+02 0.540E+02 0.779E+02   0.152E+02 -.900E+01 -.979E+01   -.184E-03 0.943E-04 -.248E-03
   0.103E+03 -.239E+00 0.456E+03   -.127E+03 -.122E+01 -.455E+03   0.241E+02 0.153E+01 -.545E+00   -.126E-03 0.128E-03 0.537E-03
   -.715E+02 -.485E+01 -.432E+03   0.881E+02 -.906E+01 0.419E+03   -.165E+02 0.140E+02 0.138E+02   0.791E-04 0.290E-03 0.187E-03
   -.460E+02 0.852E+02 0.861E+03   0.402E+02 -.114E+03 -.845E+03   0.584E+01 0.288E+02 -.160E+02   -.977E-04 0.512E-03 -.130E-04
   -.516E+02 -.407E+02 0.596E+02   0.661E+02 0.513E+02 -.705E+02   -.145E+02 -.105E+02 0.109E+02   -.120E-03 0.218E-03 -.160E-03
   -.892E+02 0.384E+01 0.447E+03   0.111E+03 -.556E+01 -.447E+03   -.219E+02 0.168E+01 -.307E+00   0.127E-05 0.370E-04 0.588E-03
   -.682E+02 0.782E+02 -.701E+03   0.886E+02 -.865E+02 0.718E+03   -.204E+02 0.820E+01 -.171E+02   0.986E-04 0.243E-04 0.442E-03
   0.999E+01 0.949E+02 0.694E+03   -.122E+02 -.118E+03 -.696E+03   0.225E+01 0.232E+02 0.236E+01   -.113E-03 0.224E-03 0.736E-03
   0.455E+02 0.291E+02 -.144E+03   -.568E+02 -.330E+02 0.127E+03   0.115E+02 0.399E+01 0.170E+02   0.127E-03 0.102E-03 -.228E-03
   0.183E+02 -.985E+02 0.647E+03   -.199E+02 0.120E+03 -.643E+03   0.161E+01 -.211E+02 -.388E+01   -.209E-03 0.158E-03 0.526E-03
   0.569E+02 0.812E+01 -.403E+03   -.685E+02 -.572E+01 0.420E+03   0.117E+02 -.244E+01 -.171E+02   -.202E-03 0.139E-03 -.105E-03
   -.357E+02 0.768E+02 0.131E+03   0.451E+02 -.960E+02 -.118E+03   -.935E+01 0.192E+02 -.133E+02   0.846E-05 0.444E-04 -.318E-04
   -.411E+02 -.393E+02 0.345E+03   0.520E+02 0.498E+02 -.361E+03   -.109E+02 -.104E+02 0.158E+02   0.207E-04 0.987E-04 0.172E-03
   -.103E+03 -.678E+02 -.936E+03   0.114E+03 0.750E+02 0.959E+03   -.110E+02 -.710E+01 -.235E+02   0.107E-03 -.968E-04 0.768E-03
   0.686E+02 -.478E+02 0.909E+03   -.900E+02 0.411E+02 -.934E+03   0.214E+02 0.664E+01 0.248E+02   0.378E-04 0.705E-04 0.251E-03
   0.536E+02 -.182E+02 -.118E+03   -.667E+02 0.319E+02 0.132E+03   0.132E+02 -.138E+02 -.145E+02   0.228E-03 -.151E-03 -.241E-03
   0.600E+02 0.410E+02 0.545E+03   -.762E+02 -.518E+02 -.557E+03   0.162E+02 0.108E+02 0.120E+02   0.770E-04 -.126E-03 0.604E-03
   -.175E+02 0.109E+03 -.347E+03   0.722E+01 -.124E+03 0.328E+03   0.103E+02 0.147E+02 0.188E+02   0.216E-03 -.281E-03 0.164E-03
   -.576E+02 0.823E+02 0.856E+03   0.543E+02 -.111E+03 -.839E+03   0.330E+01 0.289E+02 -.167E+02   0.273E-03 -.249E-03 0.616E-04
   -.781E+02 -.457E+02 0.117E+03   0.961E+02 0.571E+02 -.130E+03   -.180E+02 -.115E+02 0.134E+02   0.128E-03 -.134E-03 -.272E-03
   -.327E+02 0.437E+02 0.345E+03   0.398E+02 -.561E+02 -.329E+03   -.714E+01 0.123E+02 -.157E+02   0.568E-04 -.129E-03 0.500E-03
   -.713E+02 -.104E+03 -.494E+03   0.808E+02 0.128E+03 0.488E+03   -.942E+01 -.238E+02 0.588E+01   -.965E-04 -.135E-03 0.389E-03
   0.958E-02 0.701E+02 0.696E+03   0.414E+00 -.869E+02 -.700E+03   -.356E+00 0.168E+02 0.356E+01   0.149E-03 -.233E-03 0.586E-03
   0.753E+01 0.618E+02 -.127E+03   -.117E+02 -.776E+02 0.113E+03   0.531E+01 0.156E+02 0.122E+02   -.239E-03 -.226E-03 -.635E-04
   0.549E+01 -.823E+02 0.643E+03   -.831E+01 0.102E+03 -.638E+03   0.276E+01 -.197E+02 -.499E+01   0.923E-04 -.175E-03 0.798E-03
   -.649E+01 -.145E+03 -.321E+03   -.855E+00 0.166E+03 0.335E+03   0.736E+01 -.211E+02 -.140E+02   0.279E-03 -.319E-04 -.107E-03
   -.310E+02 0.589E+02 0.147E+03   0.362E+02 -.741E+02 -.135E+03   -.525E+01 0.152E+02 -.119E+02   0.796E-05 -.717E-04 0.131E-03
   0.171E+02 0.208E+03 -.902E+03   -.232E+02 -.232E+03 0.917E+03   0.603E+01 0.244E+02 -.151E+02   0.110E-03 -.219E-03 0.606E-03
   -.145E+02 -.617E+02 0.290E+03   0.179E+02 0.780E+02 -.299E+03   -.335E+01 -.163E+02 0.894E+01   0.798E-04 -.615E-04 0.142E-03
   0.739E+02 0.113E+03 -.998E+03   -.866E+02 -.115E+03 0.103E+04   0.129E+02 0.162E+01 -.298E+02   0.643E-04 -.179E-03 0.936E-03
   0.707E+02 -.470E+02 0.905E+03   -.929E+02 0.411E+02 -.929E+03   0.222E+02 0.590E+01 0.239E+02   0.419E-04 -.280E-03 0.799E-03
   0.459E+02 -.583E+02 -.112E+03   -.571E+02 0.705E+02 0.127E+03   0.110E+02 -.121E+02 -.155E+02   0.164E-03 0.153E-03 -.298E-03
   0.623E+02 0.448E+02 0.564E+03   -.782E+02 -.567E+02 -.578E+03   0.159E+02 0.120E+02 0.139E+02   0.755E-04 0.111E-03 0.657E-03
   -.140E+02 0.749E+01 -.493E+03   0.152E+02 -.231E+02 0.483E+03   -.108E+01 0.154E+02 0.105E+02   -.491E-04 0.228E-03 0.268E-03
   -.551E+02 0.821E+02 0.856E+03   0.508E+02 -.111E+03 -.840E+03   0.439E+01 0.289E+02 -.167E+02   0.249E-03 0.520E-03 0.287E-03
   -.600E+02 -.361E+02 0.811E+02   0.751E+02 0.481E+02 -.941E+02   -.151E+02 -.119E+02 0.128E+02   0.804E-04 0.176E-03 -.753E-04
   -.508E+02 0.348E+02 0.359E+03   0.614E+02 -.466E+02 -.346E+03   -.106E+02 0.117E+02 -.134E+02   0.867E-04 0.735E-04 0.492E-03
   -.108E+03 0.581E+02 -.648E+03   0.127E+03 -.661E+02 0.656E+03   -.185E+02 0.802E+01 -.771E+01   -.131E-03 0.591E-04 0.188E-03
   0.451E+01 0.491E+02 0.702E+03   -.457E+01 -.641E+02 -.706E+03   0.139E+00 0.150E+02 0.377E+01   0.145E-03 0.242E-03 0.509E-03
   0.449E+02 0.635E+02 -.178E+03   -.585E+02 -.773E+02 0.162E+03   0.129E+02 0.142E+02 0.173E+02   -.117E-03 0.201E-03 -.147E-03
   0.116E+01 -.921E+02 0.655E+03   -.334E+01 0.113E+03 -.651E+03   0.210E+01 -.205E+02 -.400E+01   0.137E-03 0.169E-03 0.645E-03
   0.266E+02 0.172E+02 -.389E+03   -.368E+02 -.108E+02 0.401E+03   0.102E+02 -.637E+01 -.125E+02   0.216E-03 0.877E-04 -.869E-05
   -.360E+02 0.229E+02 0.127E+03   0.457E+02 -.303E+02 -.113E+03   -.974E+01 0.741E+01 -.145E+02   -.145E-04 0.779E-04 0.117E-03
   0.516E+02 -.903E+02 -.635E+03   -.642E+02 0.866E+02 0.613E+03   0.123E+02 0.391E+01 0.227E+02   0.141E-03 0.260E-03 0.577E-03
   -.232E+02 -.526E+02 0.302E+03   0.288E+02 0.657E+02 -.313E+03   -.566E+01 -.131E+02 0.113E+02   0.714E-04 0.123E-03 0.216E-03
   0.699E+02 -.131E+03 -.815E+03   -.686E+02 0.136E+03 0.826E+03   -.788E+00 -.625E+01 -.117E+02   -.116E-03 0.193E-03 0.115E-02
   0.289E+02 0.896E+02 -.933E+03   -.248E+02 -.935E+02 0.950E+03   -.465E+01 0.477E+01 -.170E+02   -.100E-03 -.292E-03 0.939E-03
   0.701E+01 -.537E+01 -.495E+03   -.283E+02 0.296E+02 0.488E+03   0.213E+02 -.243E+02 0.689E+01   0.279E-03 -.274E-03 0.392E-03
   -.784E+02 -.161E+03 -.946E+03   0.105E+03 0.154E+03 0.974E+03   -.268E+02 0.666E+01 -.273E+02   -.277E-03 0.782E-04 0.351E-03
   -.983E+02 0.942E+01 -.925E+03   0.120E+03 0.216E+02 0.935E+03   -.218E+02 -.311E+02 -.105E+02   -.117E-03 -.246E-04 0.117E-02
   0.871E+02 -.148E+03 -.694E+03   -.997E+02 0.171E+03 0.667E+03   0.128E+02 -.225E+02 0.277E+02   -.151E-03 0.132E-03 0.770E-03
   -.671E+02 0.447E+02 -.907E+03   0.498E+02 -.668E+02 0.925E+03   0.167E+02 0.229E+02 -.184E+02   -.856E-04 -.191E-03 0.650E-03
   0.111E+03 -.120E+03 -.805E+03   -.129E+03 0.127E+03 0.798E+03   0.181E+02 -.740E+01 0.558E+01   -.371E-03 -.263E-03 0.366E-03
   -.121E+02 -.496E+02 0.134E+03   0.142E+02 0.564E+02 -.133E+03   -.212E+01 -.687E+01 -.535E+00   -.274E-04 -.874E-04 -.179E-04
   -.437E+02 -.177E+02 0.210E+03   0.475E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.708E+01   -.348E-04 -.764E-04 -.531E-04
   -.197E+02 -.466E+02 0.140E+03   0.228E+02 0.532E+02 -.140E+03   -.307E+01 -.656E+01 0.128E+00   -.281E-04 -.330E-04 0.634E-04
   -.431E+02 -.137E+02 0.210E+03   0.468E+02 0.156E+02 -.218E+03   -.373E+01 -.196E+01 0.721E+01   -.412E-04 0.963E-04 -.496E-04
   -.144E+02 -.493E+02 0.135E+03   0.167E+02 0.560E+02 -.134E+03   -.229E+01 -.675E+01 -.477E+00   -.944E-05 -.801E-04 0.228E-04
   -.409E+02 -.153E+02 0.212E+03   0.442E+02 0.173E+02 -.219E+03   -.327E+01 -.211E+01 0.739E+01   0.559E-04 -.753E-04 -.438E-04
   -.169E+02 -.484E+02 0.136E+03   0.195E+02 0.552E+02 -.135E+03   -.259E+01 -.670E+01 -.327E+00   -.243E-04 -.630E-04 0.103E-03
   -.418E+02 -.148E+02 0.211E+03   0.452E+02 0.168E+02 -.219E+03   -.338E+01 -.199E+01 0.737E+01   0.559E-04 0.954E-04 -.232E-04
   -.311E+02 0.389E+02 -.278E+02   0.366E+02 -.420E+02 0.233E+02   -.556E+01 0.313E+01 0.450E+01   0.799E-04 -.668E-04 -.115E-06
   0.457E+02 0.544E+02 -.954E+02   -.516E+02 -.591E+02 0.920E+02   0.580E+01 0.467E+01 0.341E+01   0.153E-05 0.332E-04 0.690E-04
   0.478E+02 -.750E+02 -.145E+03   -.527E+02 0.815E+02 0.145E+03   0.501E+01 -.655E+01 0.544E+00   0.237E-04 -.636E-04 0.745E-04
   -.249E+02 0.747E+02 -.162E+03   0.272E+02 -.824E+02 0.162E+03   -.236E+01 0.774E+01 -.412E+00   -.278E-04 0.681E-04 0.164E-03
   0.289E+02 -.383E+01 -.198E+03   -.331E+02 0.132E+01 0.205E+03   0.418E+01 0.253E+01 -.658E+01   0.190E-04 0.804E-05 0.107E-03
   -.856E+02 -.271E+02 -.155E+03   0.920E+02 0.299E+02 0.155E+03   -.727E+01 -.265E+01 -.108E+01   0.110E-03 0.157E-05 0.670E-04
   -.380E+02 0.109E+02 -.177E+03   0.439E+02 -.134E+02 0.184E+03   -.543E+01 0.270E+01 -.629E+01   -.109E-03 -.772E-05 -.744E-04
   0.484E+02 -.543E+02 -.127E+03   -.486E+02 0.542E+02 0.126E+03   0.163E+01 -.129E+01 0.149E+01   -.102E-04 -.140E-04 0.164E-03
 -----------------------------------------------------------------------------------------------
   -.101E+03 -.751E+02 0.579E+02   0.689E-12 0.554E-12 -.526E-12   0.101E+03 0.751E+02 -.579E+02   -.217E-03 -.869E-03 0.286E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.22251      1.26131      9.04344        -0.001727      0.073219      0.140945
      3.61639      1.20186      7.19583        -0.064095     -0.051899     -0.012684
      2.95040      0.86019     14.26431         0.022789     -0.023606     -0.036596
      0.95336      3.86737      3.50655        -0.009538     -0.028268      0.035485
      0.88511      3.71588     10.83686        -0.126081      0.451866     -0.527768
      3.39957      3.60760      5.35624        -0.009299      0.011447     -0.024404
      3.34292      3.38830     12.57316         0.105489      0.067219      0.236314
      1.23036      6.14443      8.94875        -0.100903     -0.210559      0.264708
      3.67381      6.07690      7.18436        -0.021922      0.002031      0.099817
      3.17427      5.78906     14.45971         0.366251     -0.021689      0.444233
      1.08088      8.72505      3.43409         0.001147     -0.007080      0.018845
      0.83505      8.52989     10.86021         0.263999     -0.130169     -0.031129
      3.47900      8.48857      5.35309        -0.010471     -0.033934     -0.016829
      3.34384      8.18159     12.62710         0.042315     -0.041941      0.057262
      6.06295      1.68164      9.06016         0.025503     -0.048115     -0.143219
      8.44711      0.95776      7.22042         0.074419     -0.020356     -0.046283
      7.93141      1.18537     14.44762        -0.094124     -0.013969      0.040459
      5.78885      3.58967      3.47989         0.044095     -0.030007      0.045348
      5.82152      4.13223     10.79981        -0.287104      0.834638     -0.178482
      8.22723      3.38064      5.37634         0.024449      0.044774     -0.026481
      8.14217      3.44024     12.55623         0.025929     -0.016146      0.009617
      6.13485      6.60862      9.02305        -0.059471     -0.062047      0.172441
      8.50944      5.88563      7.14719         0.059744      0.031577      0.078621
      7.96600      6.39651     15.25940        -0.690328     -0.226440      0.016669
      5.86005      8.46696      3.45793         0.044875      0.001562      0.060334
      5.72428      9.00627     10.85230         0.344186     -0.650058      0.616721
      8.32562      8.27961      5.30484         0.003921      0.009131     -0.048432
      8.17393      8.34026     12.76191        -0.017739      0.097796     -0.024321
      9.40205      3.77343     15.24437         0.048200     -0.072238      0.041603
      5.29231      2.09558     15.23262        -0.089733      0.652753      0.345973
      5.59123      4.99832     16.57164         0.329220     -0.112363     -0.046931
      0.67119      0.16173      2.42132        -0.009109     -0.012469     -0.004168
      0.76780      0.29346     10.27278        -0.116506      0.024868     -0.102282
      2.91128      2.35946      6.28834         0.002634      0.022732      0.005515
      2.94957      1.82267     12.93953        -0.033243      0.060903     -0.039994
      1.47831      2.63152      2.52086         0.010282      0.032416     -0.012351
      1.49556      2.70844      9.72226        -0.021486     -0.160683     -0.100435
      4.04844      4.78404      6.27610         0.022098     -0.087788     -0.036821
      3.47976      4.28095     13.95031         0.036463     -0.024089      0.051480
      4.50654      3.02370      4.31286         0.041384     -0.020431     -0.018454
      4.34341      3.66693     11.26079        -0.506211     -0.662205      1.266101
      2.14386      4.25717      4.55451        -0.052349      0.023214     -0.010496
      1.90742      3.96329     12.03706         0.018051      0.019359      0.010498
      2.57870      0.69806      8.34730         0.037814     -0.003477     -0.045714
      1.47398      0.69981     14.93250        -0.069964      0.003365      0.003266
      0.11021      1.42344      7.87481        -0.046340      0.024042     -0.054860
      8.73470      2.24587     15.41988         0.025337      0.053353      0.023607
      0.46855      5.08377      2.57039        -0.004071     -0.004932      0.001560
      0.66453      5.14960     10.10374        -0.251732      0.161061     -0.454913
      2.97805      7.24526      6.28421        -0.016610      0.063486     -0.036383
      3.67166      6.69641     13.18380         0.087539      0.129131      0.158532
      1.58928      7.44464      2.49881         0.007179     -0.009746     -0.006055
      1.37728      7.59736      9.65529        -0.024280      0.111248      0.017713
      4.08337      9.68223      6.28579         0.020400     -0.043354     -0.007987
      3.65337      9.19890     13.85871        -0.022106     -0.078099     -0.068893
      4.61780      7.90053      4.34818         0.026757      0.003251     -0.001720
      4.25961      8.49336     11.33067         0.246996      0.076383     -0.242282
      2.24916      9.12422      4.50229        -0.035285      0.025925     -0.002038
      1.79573      8.43039     12.17364         0.035274     -0.034154      0.007064
      2.67365      5.63953      8.39714         0.067420      0.022459     -0.091601
      0.25361      6.27231      7.66067        -0.020735      0.061672     -0.097905
      9.02050      5.25371     15.90537        -0.132466      0.103942      0.007613
      5.41072      9.63904      2.44869         0.006783     -0.011937     -0.011858
      5.58200      0.79556     10.34351         0.081509     -0.035925      0.206126
      7.93904      1.91280      6.00913        -0.028665      0.039186      0.009050
      7.63621      1.95133     13.02537         0.034848      0.037008     -0.031011
      6.31234      2.32119      2.53686        -0.015724      0.017826     -0.010235
      6.39338      3.17739      9.61049         0.077909     -0.069130      0.156639
      8.53974      4.34863      6.64330        -0.012781     -0.101534     -0.063905
      8.96485      4.17576     13.72579         0.029255      0.038030      0.020757
      9.47558      3.22251      4.35528         0.067333     -0.026365     -0.029229
      9.19630      3.19497     11.41241         1.116467     -0.317122     -1.782182
      6.95325      3.96298      4.55802        -0.058017      0.016175     -0.014634
      6.85372      4.24912     12.05308         0.011994      0.012345     -0.017162
      7.36775      0.96360      8.43014        -0.073972      0.022506      0.047491
      6.51102      0.94399     15.25118        -0.135917      0.155507      0.011833
      4.92637      1.82554      7.91693         0.054039      0.012453      0.052213
      3.82709      1.44809     15.51888         0.192179     -0.004147     -0.016466
      5.37401      4.77851      2.47698        -0.007677      0.006263     -0.035118
      5.70209      5.65574     10.26315        -0.185246      0.070310     -0.361864
      8.02405      6.79255      5.89061        -0.033232      0.052470     -0.025804
      8.12164      7.00224     13.71476         0.094980     -0.143472      0.192681
      6.35244      7.18407      2.51896         0.010784      0.009862     -0.010656
      6.29235      8.10836      9.62738        -0.007740      0.100274     -0.090756
      8.64195      9.21814      6.59683         0.009011     -0.041676     -0.011278
      8.63587      9.53154     13.90561         0.028531      0.008156     -0.017270
      9.57290      8.14634      4.28435         0.076404     -0.024345     -0.015533
      9.10077      8.08767     11.38626        -0.727861      0.341034      1.662492
      7.05564      8.87635      4.48975        -0.073192      0.044042     -0.032840
      6.73060      8.83912     12.16347         0.034171      0.003448      0.000820
      7.53745      6.07474      8.42896        -0.006950     -0.013048     -0.036986
      6.50211      5.62837     15.29731        -0.199504      0.233703      0.710123
      5.04257      6.65376      7.83014        -0.013126      0.018708     -0.077173
      3.98894      5.91850     15.95821         0.456463     -0.673491     -0.803549
      5.48331      3.33575     16.26829        -0.552891      0.830410     -0.112942
      5.28114      2.63010     13.66705        -0.011738     -0.131185      0.018918
      8.08355      7.59789     16.37377         0.014220     -0.074049     -0.058607
      1.18206      3.56646     15.76962        -0.037124     -0.053316     -0.039089
      1.62971      6.29475     14.66808         0.269081     -0.022771      0.251076
      6.65711      4.74958     17.90919        -0.673590      0.769081     -0.361001
      4.26512      6.19399     18.18100        -0.327672     -0.338124     -1.632779
      0.97890      1.10553      2.51757         0.002673     -0.016367     -0.007815
      1.91994      2.91559      1.70414         0.006975     -0.015782      0.004633
      0.90863      5.97807      2.57133         0.008226      0.005757     -0.003058
      2.02044      7.69333      1.66475        -0.000517     -0.012323      0.018689
      5.74587      0.83143      2.53578         0.004446     -0.013240     -0.022917
      6.68857      2.58671      1.68167         0.002333     -0.011485      0.008270
      5.74850      5.70069      2.54215         0.014155      0.015087     -0.003552
      6.74205      7.43679      1.66582         0.007269     -0.017642      0.014497
      5.99214      2.22321     13.12309        -0.031121     -0.010662     -0.026253
      0.79636      0.14454     14.50277        -0.085347     -0.042999     -0.022783
      7.48330      8.35794     16.28013         0.035326     -0.029918     -0.004398
      1.44612      2.62234     15.80522         0.002731      0.050143     -0.007684
      1.15252      5.97834     15.45802        -0.013519      0.021424      0.048487
      7.57019      5.10893     18.01639        -0.879601      0.105375     -0.493260
      4.86005      5.91110     18.86895         0.445532      0.198529      0.676577
      3.76489      6.47727     17.16455         1.429970     -1.341570      0.500842
 -----------------------------------------------------------------------------------
    total drift:                                0.029966      0.026096      0.035504


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -844.0909873867 eV

  energy  without entropy=     -844.1169806018  energy(sigma->0) =     -844.09965179
 


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




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



volume of typ            1:     8.0 %

volume of typ            2:     5.1 %

volume of typ            3:     0.1 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.618   0.980   0.517   2.115
    2        0.619   0.978   0.513   2.110
    3        0.632   0.990   0.506   2.128
    4        0.627   0.982   0.503   2.113
    5        0.624   0.996   0.530   2.150
    6        0.619   0.975   0.509   2.103
    7        0.604   0.921   0.467   1.992
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.623   0.949   0.466   2.038
   11        0.627   0.983   0.505   2.115
   12        0.620   0.983   0.517   2.120
   13        0.619   0.975   0.508   2.102
   14        0.625   0.989   0.518   2.131
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.620   0.952   0.476   2.049
   18        0.629   0.982   0.501   2.112
   19        0.623   0.988   0.520   2.130
   20        0.617   0.981   0.519   2.118
   21        0.637   1.033   0.559   2.228
   22        0.619   0.988   0.526   2.134
   23        0.621   0.989   0.524   2.133
   24        0.616   0.926   0.450   1.992
   25        0.629   0.983   0.500   2.112
   26        0.616   0.966   0.503   2.084
   27        0.617   0.981   0.518   2.116
   28        0.601   0.899   0.439   1.939
   29        0.623   0.955   0.472   2.050
   30        0.624   0.962   0.482   2.068
   31        0.589   0.780   0.333   1.702
   32        1.239   2.973   0.009   4.220
   33        1.232   2.999   0.005   4.236
   34        1.235   2.987   0.006   4.228
   35        1.236   2.979   0.006   4.220
   36        1.238   2.972   0.010   4.220
   37        1.234   3.000   0.006   4.239
   38        1.233   2.996   0.005   4.233
   39        1.235   2.994   0.006   4.235
   40        1.235   2.990   0.006   4.230
   41        1.234   2.977   0.005   4.216
   42        1.234   2.991   0.005   4.230
   43        1.237   3.007   0.006   4.250
   44        1.235   2.991   0.006   4.232
   45        1.240   2.972   0.010   4.222
   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   3.000   0.005   4.237
   50        1.235   2.988   0.006   4.228
   51        1.237   2.985   0.006   4.228
   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   3.002   0.005   4.240
   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   4.230
   61        1.233   3.001   0.005   4.239
   62        1.241   2.949   0.006   4.196
   63        1.239   2.971   0.009   4.220
   64        1.235   2.992   0.006   4.233
   65        1.234   2.997   0.006   4.237
   66        1.242   2.991   0.007   4.240
   67        1.238   2.973   0.010   4.221
   68        1.236   2.988   0.006   4.231
   69        1.233   3.001   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   3.022   0.006   4.260
   73        1.232   2.996   0.005   4.233
   74        1.238   2.999   0.006   4.243
   75        1.232   3.004   0.005   4.241
   76        1.241   2.949   0.007   4.197
   77        1.231   3.005   0.005   4.241
   78        1.244   2.970   0.008   4.222
   79        1.239   2.973   0.009   4.221
   80        1.234   3.001   0.006   4.240
   81        1.235   2.994   0.006   4.235
   82        1.229   2.970   0.005   4.204
   83        1.238   2.972   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   4.189
   87        1.229   3.009   0.004   4.242
   88        1.238   2.960   0.006   4.204
   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        1.242   2.948   0.006   4.195
   93        1.231   3.007   0.005   4.242
   94        1.246   2.888   0.005   4.138
   95        1.231   2.967   0.004   4.202
   96        1.246   2.979   0.010   4.236
   97        1.244   2.952   0.011   4.206
   98        1.246   2.955   0.011   4.212
   99        1.246   2.955   0.011   4.211
  100        1.241   2.922   0.009   4.171
  101        1.226   2.940   0.007   4.173
  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   0.155
  112        0.152   0.006   0.000   0.158
  113        0.148   0.006   0.000   0.154
  114        0.150   0.006   0.000   0.157
  115        0.147   0.005   0.000   0.152
  116        0.151   0.007   0.000   0.158
  117        0.097   0.004   0.000   0.101
--------------------------------------------------
tot         108.02  238.88   15.90  362.81
 

 total amount of memory used by VASP MPI-rank0   426142. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12076. 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):     1088.934
                            User time (sec):      901.512
                          System time (sec):      187.421
                         Elapsed time (sec):     1089.230
  
                   Maximum memory used (kb):      941356.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       302063
                          Major page faults:            0
                 Voluntary context switches:        22803