iterations/neb0_image05_iter72_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  22:58:32
 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  0.301  0.087  0.608-  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 1.59  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  0.345  0.536-  39 1.63  43 1.64  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  0.334  0.591  0.616-  39 1.61  94 1.63  51 1.64  99 1.65
  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  88 1.63  59 1.63
  13  0.357  0.871  0.228-  58 1.62  56 1.63  54 1.63  50 1.63
  14  0.344  0.839  0.539-  57 1.61  51 1.62  55 1.62  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  0.810  0.125  0.618-  66 1.64  76 1.65  47 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  68 1.63  74 1.63
  20  0.844  0.347  0.229-  71 1.62  73 1.62  65 1.62  69 1.62
  21  0.836  0.354  0.536-  72 1.58  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  0.817  0.659  0.652-  92 1.61  97 1.65  82 1.67  62 1.69
  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  0.857  0.545-  90 1.64  82 1.65  88 1.69  86 1.72
  29  0.965  0.388  0.651-  98 1.62  70 1.63  62 1.67  47 1.67
  30  0.538  0.225  0.651-  95 1.61  78 1.63  96 1.66  76 1.68
  31  0.568  0.518  0.706-  95 1.66  92 1.68 100 1.69  94 1.72 101 2.08
  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  0.300  0.185  0.551-   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  0.353  0.435  0.595-  10 1.61   7 1.63
  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  0.406  0.514-   5 1.59   7 1.64
  44  0.265  0.072  0.356-   1 1.63   2 1.63
  45  0.150  0.071  0.637- 111 0.98   3 1.63
  46  0.011  0.146  0.336-  16 1.62   1 1.62
  47  0.897  0.232  0.659-  17 1.65  29 1.67
  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  0.381  0.688  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  0.374  0.943  0.591-   3 1.62  14 1.62
  56  0.474  0.811  0.186-  13 1.63  25 1.63
  57  0.437  0.872  0.484-  14 1.61  26 1.62
  58  0.231  0.936  0.192-  13 1.62  11 1.63
  59  0.185  0.862  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  0.923  0.539  0.680-  29 1.67  24 1.69
  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  0.783  0.203  0.557-  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  0.921  0.430  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 1.58   5 1.63
  73  0.714  0.407  0.195-  20 1.62  18 1.63
  74  0.704  0.437  0.514-  21 1.60  19 1.63
  75  0.756  0.099  0.360-  15 1.62  16 1.62
  76  0.665  0.108  0.653-  17 1.65  30 1.68
  77  0.506  0.187  0.338-  15 1.62   2 1.62
  78  0.390  0.151  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  0.835  0.720  0.586-  28 1.65  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  0.881  0.980  0.595-  17 1.66  28 1.72
  87  0.982  0.836  0.183-  27 1.62  11 1.62
  88  0.934  0.830  0.486-  12 1.63  28 1.69
  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  0.670  0.583  0.655-  24 1.61  31 1.68
  93  0.517  0.683  0.334-  22 1.62   9 1.62
  94  0.430  0.597  0.673-  10 1.63  31 1.72
  95  0.551  0.351  0.695-  30 1.61  31 1.66
  96  0.539  0.270  0.583- 110 0.99  30 1.66
  97  0.834  0.783  0.700- 112 0.97  24 1.65
  98  0.121  0.368  0.673- 113 0.98  29 1.62
  99  0.180  0.650  0.631- 114 0.98  10 1.65
 100  0.674  0.523  0.763- 115 0.98  31 1.69
 101  0.439  0.581  0.771- 116 0.99 117 0.99  31 2.08
 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  0.613  0.227  0.561-  96 0.99
 111  0.079  0.015  0.619-  45 0.98
 112  0.773  0.861  0.695-  97 0.97
 113  0.149  0.271  0.674-  98 0.98
 114  0.128  0.610  0.663-  99 0.98
 115  0.773  0.528  0.755- 100 0.98
 116  0.503  0.626  0.798- 101 0.99
 117  0.383  0.646  0.748- 101 0.99
 
  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
     0.301276520  0.087389640  0.608199610
     0.097837850  0.396884080  0.149675610
     0.090833690  0.381338180  0.462566510
     0.348877110  0.370226080  0.228628800
     0.342955300  0.345416420  0.536123520
     0.126263950  0.630565070  0.381973250
     0.377020630  0.623635060  0.306661370
     0.333949820  0.591214920  0.616399670
     0.110924510  0.895398760  0.146582620
     0.085695800  0.875370290  0.463563250
     0.357028540  0.871129810  0.228494140
     0.343941680  0.838905470  0.538958100
     0.622203930  0.172576020  0.386729050
     0.866874770  0.098288940  0.308200490
     0.810380130  0.124863240  0.617854650
     0.594074430  0.368386390  0.148537670
     0.597427490  0.424065810  0.460984870
     0.844310140  0.346934370  0.229486500
     0.836110510  0.354402900  0.536156950
     0.629582630  0.678201850  0.385145050
     0.873272220  0.604005720  0.305074550
     0.816813610  0.658625180  0.652428670
     0.601381020  0.868912000  0.147600060
     0.587447680  0.924258020  0.463225340
     0.854407730  0.849685990  0.226434890
     0.838546050  0.856576960  0.545256560
     0.964568790  0.388215880  0.650906600
     0.537605710  0.224595120  0.650879350
     0.567955140  0.518156880  0.705787390
     0.068880470  0.016597420  0.103352750
     0.078795040  0.030116140  0.438489050
     0.298766660  0.242137380  0.268415090
     0.300315390  0.184748800  0.551208350
     0.151710360  0.270056660  0.107601940
     0.153480100  0.277950270  0.414990090
     0.415466680  0.490956790  0.267892510
     0.353198860  0.435033450  0.594769380
     0.462478430  0.310303500  0.184092420
     0.445737650  0.376314110  0.480661710
     0.220011690  0.436887430  0.194407420
     0.195530730  0.406181320  0.513681600
     0.264636230  0.071637870  0.356300840
     0.149841510  0.070786870  0.636781140
     0.011309780  0.146078830  0.336132900
     0.896504150  0.232250320  0.658844620
     0.048084850  0.521716000  0.109715960
     0.068196260  0.528471950  0.431273550
     0.305619540  0.743536570  0.268238630
     0.381465420  0.687573000  0.562617440
     0.163098530  0.763997970  0.106660480
     0.141341520  0.779670260  0.412131620
     0.419051070  0.993628100  0.268306190
     0.374070640  0.943411830  0.591470630
     0.473896150  0.810783380  0.185600020
     0.437137360  0.871621810  0.483644420
     0.230817350  0.936363140  0.192178080
     0.184620170  0.861784070  0.519511750
     0.274380060  0.578750610  0.358428320
     0.026026410  0.643688400  0.326992240
     0.923373200  0.538613920  0.679977610
     0.555269620  0.989196100  0.104521440
     0.572846940  0.081643320  0.441507980
     0.814734990  0.196299270  0.256496980
     0.782830340  0.202552840  0.556720060
     0.647796590  0.238209030  0.108284560
     0.656113790  0.326076100  0.410219240
     0.876381810  0.446273250  0.283566260
     0.921328370  0.429956490  0.586074300
     0.972420920  0.330706880  0.185903040
     0.943760340  0.327880310  0.487133410
     0.713569880  0.406696550  0.194557140
     0.703938040  0.437411310  0.514406890
     0.756106810  0.098888730  0.359836870
     0.664720920  0.107933130  0.652938240
     0.505562790  0.187344010  0.337930610
     0.390175600  0.150879070  0.661617610
     0.551502030  0.490389150  0.105728730
     0.585170850  0.580413760  0.438077880
     0.823459700  0.697077910  0.251438030
     0.834964990  0.719560270  0.586419460
     0.651912480  0.737256710  0.107520710
     0.645745510  0.832111690  0.410940420
     0.886870190  0.946000990  0.281582690
     0.880698550  0.979806930  0.595063000
     0.982408670  0.836009010  0.182875660
     0.933956330  0.829988440  0.486017190
     0.724076780  0.910925840  0.191642820
     0.690607060  0.906776960  0.519259940
     0.773522520  0.623413830  0.359786520
     0.669794440  0.582874070  0.654798650
     0.517488120  0.682834440  0.334225970
     0.430296970  0.596985250  0.673439130
     0.550929610  0.350674430  0.695145960
     0.538563150  0.270407260  0.582726170
     0.834168430  0.782594180  0.699597150
     0.120918370  0.367944130  0.673265740
     0.179787400  0.650422950  0.631126830
     0.674377260  0.522627810  0.762571500
     0.438737610  0.581442740  0.771143180
     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
     0.612648390  0.226758270  0.560606210
     0.078707620  0.014663920  0.618962830
     0.772759400  0.860658880  0.695147470
     0.148615020  0.271392880  0.673913220
     0.128354260  0.610164780  0.662726790
     0.772703570  0.528342980  0.755018030
     0.503303490  0.626028250  0.798173260
     0.383202130  0.646348450  0.747980430

  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
   0.30127652  0.08738964  0.60819961
   0.09783785  0.39688408  0.14967561
   0.09083369  0.38133818  0.46256651
   0.34887711  0.37022608  0.22862880
   0.34295530  0.34541642  0.53612352
   0.12626395  0.63056507  0.38197325
   0.37702063  0.62363506  0.30666137
   0.33394982  0.59121492  0.61639967
   0.11092451  0.89539876  0.14658262
   0.08569580  0.87537029  0.46356325
   0.35702854  0.87112981  0.22849414
   0.34394168  0.83890547  0.53895810
   0.62220393  0.17257602  0.38672905
   0.86687477  0.09828894  0.30820049
   0.81038013  0.12486324  0.61785465
   0.59407443  0.36838639  0.14853767
   0.59742749  0.42406581  0.46098487
   0.84431014  0.34693437  0.22948650
   0.83611051  0.35440290  0.53615695
   0.62958263  0.67820185  0.38514505
   0.87327222  0.60400572  0.30507455
   0.81681361  0.65862518  0.65242867
   0.60138102  0.86891200  0.14760006
   0.58744768  0.92425802  0.46322534
   0.85440773  0.84968599  0.22643489
   0.83854605  0.85657696  0.54525656
   0.96456879  0.38821588  0.65090660
   0.53760571  0.22459512  0.65087935
   0.56795514  0.51815688  0.70578739
   0.06888047  0.01659742  0.10335275
   0.07879504  0.03011614  0.43848905
   0.29876666  0.24213738  0.26841509
   0.30031539  0.18474880  0.55120835
   0.15171036  0.27005666  0.10760194
   0.15348010  0.27795027  0.41499009
   0.41546668  0.49095679  0.26789251
   0.35319886  0.43503345  0.59476938
   0.46247843  0.31030350  0.18409242
   0.44573765  0.37631411  0.48066171
   0.22001169  0.43688743  0.19440742
   0.19553073  0.40618132  0.51368160
   0.26463623  0.07163787  0.35630084
   0.14984151  0.07078687  0.63678114
   0.01130978  0.14607883  0.33613290
   0.89650415  0.23225032  0.65884462
   0.04808485  0.52171600  0.10971596
   0.06819626  0.52847195  0.43127355
   0.30561954  0.74353657  0.26823863
   0.38146542  0.68757300  0.56261744
   0.16309853  0.76399797  0.10666048
   0.14134152  0.77967026  0.41213162
   0.41905107  0.99362810  0.26830619
   0.37407064  0.94341183  0.59147063
   0.47389615  0.81078338  0.18560002
   0.43713736  0.87162181  0.48364442
   0.23081735  0.93636314  0.19217808
   0.18462017  0.86178407  0.51951175
   0.27438006  0.57875061  0.35842832
   0.02602641  0.64368840  0.32699224
   0.92337320  0.53861392  0.67997761
   0.55526962  0.98919610  0.10452144
   0.57284694  0.08164332  0.44150798
   0.81473499  0.19629927  0.25649698
   0.78283034  0.20255284  0.55672006
   0.64779659  0.23820903  0.10828456
   0.65611379  0.32607610  0.41021924
   0.87638181  0.44627325  0.28356626
   0.92132837  0.42995649  0.58607430
   0.97242092  0.33070688  0.18590304
   0.94376034  0.32788031  0.48713341
   0.71356988  0.40669655  0.19455714
   0.70393804  0.43741131  0.51440689
   0.75610681  0.09888873  0.35983687
   0.66472092  0.10793313  0.65293824
   0.50556279  0.18734401  0.33793061
   0.39017560  0.15087907  0.66161761
   0.55150203  0.49038915  0.10572873
   0.58517085  0.58041376  0.43807788
   0.82345970  0.69707791  0.25143803
   0.83496499  0.71956027  0.58641946
   0.65191248  0.73725671  0.10752071
   0.64574551  0.83211169  0.41094042
   0.88687019  0.94600099  0.28158269
   0.88069855  0.97980693  0.59506300
   0.98240867  0.83600901  0.18287566
   0.93395633  0.82998844  0.48601719
   0.72407678  0.91092584  0.19164282
   0.69060706  0.90677696  0.51925994
   0.77352252  0.62341383  0.35978652
   0.66979444  0.58287407  0.65479865
   0.51748812  0.68283444  0.33422597
   0.43029697  0.59698525  0.67343913
   0.55092961  0.35067443  0.69514596
   0.53856315  0.27040726  0.58272617
   0.83416843  0.78259418  0.69959715
   0.12091837  0.36794413  0.67326574
   0.17978740  0.65042295  0.63112683
   0.67437726  0.52262781  0.76257150
   0.43873761  0.58144274  0.77114318
   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
   0.61264839  0.22675827  0.56060621
   0.07870762  0.01466392  0.61896283
   0.77275940  0.86065888  0.69514747
   0.14861502  0.27139288  0.67391322
   0.12835426  0.61016478  0.66272679
   0.77270357  0.52834298  0.75501803
   0.50330349  0.62602825  0.79817326
   0.38320213  0.64634845  0.74798043
 
 position of ions in cartesian coordinates  (Angst):
   1.22250913  1.26131072  9.04343871
   3.61638795  1.20185624  7.19583206
   2.93573482  0.85155262 14.24870584
   0.95336332  3.86736548  3.50655229
   0.88511254  3.71588125 10.83686017
   3.39957020  3.60760140  5.35624237
   3.34186619  3.36584813 12.56013027
   1.23035633  6.14442782  8.94874707
   3.67380967  6.07689959  7.18436444
   3.25411391  5.76098737 14.44081422
   1.08088392  8.72505205  3.43409071
   0.83504730  8.52988822 10.86021148
   3.47900034  8.48856763  5.35308759
   3.35147779  8.17456335 12.62653790
   6.06295420  1.68163596  9.06016443
   8.44710516  0.95775888  7.22042246
   7.89660331  1.21670737 14.47490103
   5.78885135  3.58967487  3.47989300
   5.82152464  4.13223295 10.79980602
   8.22722818  3.38063952  5.37633629
   8.14732836  3.45341527 12.56091345
   6.13485461  6.60861585  9.02305498
   8.50944396  5.88562502  7.14718893
   7.95929320  6.41785451 15.28489010
   5.86004910  8.46695658  3.45792697
   5.72427818  9.00626591 10.85229503
   8.32562233  8.27961219  5.30484414
   8.17106105  8.34676000 12.77409621
   9.39906695  3.78289976 15.24923153
   5.23860207  2.18852672 15.24859313
   5.53433663  5.04908645 16.53496112
   0.67119334  0.16173057  2.42131515
   0.76780408  0.29346131 10.27278115
   2.91127794  2.35946411  6.28834284
   2.92636926  1.80025143 12.91353284
   1.47831430  2.63151851  2.52086382
   1.49555921  2.70843637  9.72225503
   4.04844028  4.78404007  6.27610000
   3.44168272  4.23910515 13.93406671
   4.50653782  3.02369660  4.31285831
   4.34341030  3.66692511 11.26078873
   2.14386431  4.25717092  4.55451483
   1.90531400  3.95796076 12.03436815
   2.57870011  0.69806233  8.34730206
   1.46010362  0.68976991 14.91830478
   0.11020612  1.42343886  7.87481402
   8.73582332  2.26312144 15.43520093
   0.46855417  5.08376765  2.57039040
   0.66452618  5.14959979 10.10373872
   2.97805460  7.24525827  6.28420879
   3.71712112  6.69993134 13.18082135
   1.58928427  7.44464070  2.49880759
   1.37727700  7.59735651  9.65528771
   4.08336772  9.68223017  6.28579156
   3.64506402  9.19290676 13.85678465
   4.61779573  7.90053271  4.34817788
   4.25960632  8.49336184 11.33066671
   2.24915812  9.12422207  4.50228656
   1.79899801  8.39749975 12.17095504
   2.67364711  5.63953114  8.39714398
   0.25360967  6.27230575  7.66066956
   8.99764394  5.24842639 15.93029785
   5.41072486  9.63904334  2.44869485
   5.58200389  0.79555864 10.34350767
   7.93903846  1.91280290  6.00912917
   7.62814934  1.97373969 13.04265942
   6.31233727  2.32118502  2.53685602
   6.39338273  3.17738986  9.61048508
   8.53974480  4.34862936  6.64329960
   8.97771846  4.18963362 13.73036116
   9.47558062  3.22251366  4.35527693
   9.19630276  3.19497066 11.41240565
   6.95325325  3.96298133  4.55802242
   6.85939752  4.26227578 12.05136001
   7.36774671  0.96360343  8.43014304
   6.47725336  1.05173496 15.29682815
   4.92636561  1.82553998  7.91693019
   3.80199590  1.47021394 15.50016565
   5.37401226  4.77850880  2.47697885
   5.70209202  5.65573741 10.26314839
   8.02405482  6.79255022  5.89060971
   8.13616605  7.01162553 13.73844745
   6.35244382  7.18406530  2.51896079
   6.29235089  8.10836258  9.62738066
   8.64194693  9.21813637  6.59682915
   8.58180849  9.54755226 13.94094554
   9.57290445  8.14633932  4.28435244
   9.10076935  8.08767296 11.38625520
   7.05563585  8.87635288  4.48974666
   6.72949619  8.83592487 12.16505571
   7.53745096  6.07474385  8.42896346
   6.52669136  5.67971146 15.34041324
   5.04256984  6.65375729  7.83013907
   4.19295137  5.81721531 15.77711644
   5.36843442  3.41708386 16.28565710
   5.24793167  2.63493487 13.65192224
   8.12840412  7.62584812 16.38993816
   1.17826729  3.58536534 15.77305431
   1.75190596  6.33792936 14.78583741
   6.57134782  5.09265262 17.86528108
   4.27519967  5.66576412 18.06609566
   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
   5.96984196  2.20960515 13.13370289
   0.76695224  0.14288993 14.50086311
   7.53001488  8.38653554 16.28569248
   1.44815231  2.64453907 15.78822327
   1.25072498  5.94564087 15.52615116
   7.52947085  5.14834307 17.68832080
   4.90435026  6.10021960 18.69934772
   3.73404418  6.29822613 17.52344616
 


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


 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   426138. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12072. 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  :  2901
 total energy-change (2. order) : 0.4226908E+04  (-0.2387570E+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  =     46182.14006507
  -Hartree energ DENC   =    -76290.83717351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.20745586
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.00864500
  eigenvalues    EBANDS =     -1937.67070140
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4226.90820743 eV

  energy without entropy =     4226.89956243  energy(sigma->0) =     4226.90532576


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




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



 eigenvalue-minimisations  :  3366
 total energy-change (2. order) :-0.4655376E+04  (-0.4559079E+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  =     46182.14006507
  -Hartree energ DENC   =    -76290.83717351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.20745586
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01871001
  eigenvalues    EBANDS =     -6593.05691774
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -428.46794391 eV

  energy without entropy =     -428.48665391  energy(sigma->0) =     -428.47418058


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5140162E+03  (-0.5117613E+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  =     46182.14006507
  -Hartree energ DENC   =    -76290.83717351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.20745586
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.05503901
  eigenvalues    EBANDS =     -7107.10945168
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -942.48414885 eV

  energy without entropy =     -942.53918785  energy(sigma->0) =     -942.50249518


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




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



 eigenvalue-minimisations  :  3210
 total energy-change (2. order) :-0.1232959E+02  (-0.1228446E+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  =     46182.14006507
  -Hartree energ DENC   =    -76290.83717351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.20745586
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.05860976
  eigenvalues    EBANDS =     -7119.44261700
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -954.81374342 eV

  energy without entropy =     -954.87235318  energy(sigma->0) =     -954.83328000


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




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



 eigenvalue-minimisations  :  3201
 total energy-change (2. order) :-0.3933669E+00  (-0.3928614E+00)
 number of electron     560.0000080 magnetization 
 augmentation part       51.8871349 magnetization 

 Broyden mixing:
  rms(total) = 0.81126E+01    rms(broyden)= 0.81071E+01
  rms(prec ) = 0.84248E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46182.14006507
  -Hartree energ DENC   =    -76290.83717351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.20745586
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.05775678
  eigenvalues    EBANDS =     -7119.83513093
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.20711033 eV

  energy without entropy =     -955.26486711  energy(sigma->0) =     -955.22636259


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) : 0.1080411E+03  (-0.4698407E+02)
 number of electron     560.0000071 magnetization 
 augmentation part       42.2546021 magnetization 

 Broyden mixing:
  rms(total) = 0.37474E+01    rms(broyden)= 0.37451E+01
  rms(prec ) = 0.37813E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1341
  1.1341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46182.14006507
  -Hartree energ DENC   =    -77610.92881028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.94508519
  PAW double counting   =     45837.58183278   -45440.91425966
  entropy T*S    EENTRO =         0.10314307
  eigenvalues    EBANDS =     -5751.81027575
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.16604859 eV

  energy without entropy =     -847.26919166  energy(sigma->0) =     -847.20042961


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




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



 eigenvalue-minimisations  :  3543
 total energy-change (2. order) : 0.4671588E+00  (-0.1472455E+01)
 number of electron     560.0000069 magnetization 
 augmentation part       41.5627942 magnetization 

 Broyden mixing:
  rms(total) = 0.14675E+01    rms(broyden)= 0.14672E+01
  rms(prec ) = 0.14981E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2745
  1.2745  1.2745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46182.14006507
  -Hartree energ DENC   =    -77829.44925805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1811.08537241
  PAW double counting   =     65348.99997959   -64952.01158785
  entropy T*S    EENTRO =         0.08222580
  eigenvalues    EBANDS =     -5544.26285775
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.69888979 eV

  energy without entropy =     -846.78111560  energy(sigma->0) =     -846.72629839


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




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



 eigenvalue-minimisations  :  3426
 total energy-change (2. order) : 0.4060199E+00  (-0.1359626E+00)
 number of electron     560.0000068 magnetization 
 augmentation part       41.7731779 magnetization 

 Broyden mixing:
  rms(total) = 0.62121E+00    rms(broyden)= 0.62116E+00
  rms(prec ) = 0.63997E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4721
  1.0538  1.0538  2.3086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46182.14006507
  -Hartree energ DENC   =    -77940.37096746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1814.95603072
  PAW double counting   =     75249.61793837   -74852.64728892
  entropy T*S    EENTRO =         0.03606083
  eigenvalues    EBANDS =     -5436.74187949
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.29286989 eV

  energy without entropy =     -846.32893072  energy(sigma->0) =     -846.30489016


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) : 0.8971649E-01  (-0.6894292E-01)
 number of electron     560.0000068 magnetization 
 augmentation part       41.7307953 magnetization 

 Broyden mixing:
  rms(total) = 0.12740E+00    rms(broyden)= 0.12734E+00
  rms(prec ) = 0.14210E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4451
  2.4527  1.2808  0.9866  1.0603

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46182.14006507
  -Hartree energ DENC   =    -78062.43013646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.09467507
  PAW double counting   =     82454.45084354   -82057.97580989
  entropy T*S    EENTRO =         0.04087617
  eigenvalues    EBANDS =     -5319.24083788
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.20315340 eV

  energy without entropy =     -846.24402956  energy(sigma->0) =     -846.21677879


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




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



 eigenvalue-minimisations  :  3174
 total energy-change (2. order) : 0.2000668E-01  (-0.1856850E-01)
 number of electron     560.0000067 magnetization 
 augmentation part       41.6670980 magnetization 

 Broyden mixing:
  rms(total) = 0.83344E-01    rms(broyden)= 0.83205E-01
  rms(prec ) = 0.94865E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3466
  2.5354  1.3886  0.8889  0.8889  1.0312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46182.14006507
  -Hartree energ DENC   =    -78104.61466963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.33965795
  PAW double counting   =     82787.70681741   -82391.29296055
  entropy T*S    EENTRO =         0.06594003
  eigenvalues    EBANDS =     -5278.24516799
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.18314672 eV

  energy without entropy =     -846.24908675  energy(sigma->0) =     -846.20512673


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




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



 eigenvalue-minimisations  :  3444
 total energy-change (2. order) : 0.9042694E-02  (-0.3188417E-02)
 number of electron     560.0000068 magnetization 
 augmentation part       41.6823644 magnetization 

 Broyden mixing:
  rms(total) = 0.60861E-01    rms(broyden)= 0.60680E-01
  rms(prec ) = 0.73148E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2846
  2.5360  1.6428  0.9961  0.9930  0.9930  0.5466

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46182.14006507
  -Hartree energ DENC   =    -78118.46061331
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.51642657
  PAW double counting   =     82721.02414635   -82324.53420232
  entropy T*S    EENTRO =         0.07423926
  eigenvalues    EBANDS =     -5264.65133664
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.17410403 eV

  energy without entropy =     -846.24834329  energy(sigma->0) =     -846.19885045


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




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



 eigenvalue-minimisations  :  3480
 total energy-change (2. order) : 0.9797723E-02  (-0.7994248E-03)
 number of electron     560.0000066 magnetization 
 augmentation part       41.6801363 magnetization 

 Broyden mixing:
  rms(total) = 0.58332E-01    rms(broyden)= 0.57973E-01
  rms(prec ) = 0.73521E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2459
  2.4805  2.0375  0.9838  0.9838  0.9579  0.9579  0.3198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46182.14006507
  -Hartree energ DENC   =    -78131.42707466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.61691944
  PAW double counting   =     82479.75438608   -82083.21520509
  entropy T*S    EENTRO =         0.09506739
  eigenvalues    EBANDS =     -5251.84563553
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.16430630 eV

  energy without entropy =     -846.25937369  energy(sigma->0) =     -846.19599543


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




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



 eigenvalue-minimisations  :  3984
 total energy-change (2. order) : 0.1774394E-01  (-0.8052730E-03)
 number of electron     560.0000066 magnetization 
 augmentation part       41.6783188 magnetization 

 Broyden mixing:
  rms(total) = 0.45108E-01    rms(broyden)= 0.44919E-01
  rms(prec ) = 0.63343E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1910
  2.4108  2.4108  1.0220  1.0220  0.9719  0.9719  0.3594  0.3594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46182.14006507
  -Hartree energ DENC   =    -78139.19245999
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.69446031
  PAW double counting   =     82309.76648960   -81913.20319608
  entropy T*S    EENTRO =         0.11893710
  eigenvalues    EBANDS =     -5244.18802938
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.14656237 eV

  energy without entropy =     -846.26549947  energy(sigma->0) =     -846.18620807


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




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



 eigenvalue-minimisations  :  3390
 total energy-change (2. order) : 0.3832528E-02  (-0.4095965E-02)
 number of electron     560.0000067 magnetization 
 augmentation part       41.6767241 magnetization 

 Broyden mixing:
  rms(total) = 0.62910E-01    rms(broyden)= 0.62558E-01
  rms(prec ) = 0.72505E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0732
  2.5351  1.9609  1.1112  1.1112  1.0184  0.9355  0.3762  0.3762  0.2339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46182.14006507
  -Hartree energ DENC   =    -78144.63290880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.73252973
  PAW double counting   =     82244.96952483   -81848.39193460
  entropy T*S    EENTRO =         0.12575942
  eigenvalues    EBANDS =     -5238.80293648
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.14272984 eV

  energy without entropy =     -846.26848926  energy(sigma->0) =     -846.18464965


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




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



 eigenvalue-minimisations  :  3543
 total energy-change (2. order) : 0.2315332E-02  (-0.1896933E-02)
 number of electron     560.0000067 magnetization 
 augmentation part       41.6784025 magnetization 

 Broyden mixing:
  rms(total) = 0.29258E-01    rms(broyden)= 0.28748E-01
  rms(prec ) = 0.44913E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0949
  2.5108  2.3393  1.1711  1.1711  1.0238  1.0238  0.7564  0.3499  0.3499  0.2528

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46182.14006507
  -Hartree energ DENC   =    -78147.98847282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.75773983
  PAW double counting   =     82303.54040369   -81906.96242034
  entropy T*S    EENTRO =         0.12714719
  eigenvalues    EBANDS =     -5235.47204812
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.14041451 eV

  energy without entropy =     -846.26756170  energy(sigma->0) =     -846.18279690


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




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



 eigenvalue-minimisations  :  3300
 total energy-change (2. order) :-0.2544346E-04  (-0.1292905E-02)
 number of electron     560.0000068 magnetization 
 augmentation part       41.6807215 magnetization 

 Broyden mixing:
  rms(total) = 0.57100E-01    rms(broyden)= 0.56719E-01
  rms(prec ) = 0.70611E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0301
  2.5434  2.3446  1.1038  1.1038  1.0235  1.0235  0.6266  0.6266  0.3683  0.3683
  0.1987

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46182.14006507
  -Hartree energ DENC   =    -78156.16632394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.79476991
  PAW double counting   =     82250.17386342   -81853.57562129
  entropy T*S    EENTRO =         0.13060022
  eigenvalues    EBANDS =     -5227.35496434
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.14043995 eV

  energy without entropy =     -846.27104017  energy(sigma->0) =     -846.18397336


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




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



 eigenvalue-minimisations  :  3534
 total energy-change (2. order) : 0.2525044E-02  (-0.7951508E-03)
 number of electron     560.0000067 magnetization 
 augmentation part       41.6782905 magnetization 

 Broyden mixing:
  rms(total) = 0.38558E-01    rms(broyden)= 0.38490E-01
  rms(prec ) = 0.47281E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0733
  2.7718  2.5202  1.2453  1.2453  1.0511  1.0511  0.8625  0.8625  0.3713  0.3385
  0.3385  0.2216

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46182.14006507
  -Hartree energ DENC   =    -78160.54485212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.82882648
  PAW double counting   =     82220.78179920   -81824.17925595
  entropy T*S    EENTRO =         0.13169907
  eigenvalues    EBANDS =     -5223.01336764
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.13791491 eV

  energy without entropy =     -846.26961398  energy(sigma->0) =     -846.18181460


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




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



 eigenvalue-minimisations  :  3165
 total energy-change (2. order) : 0.3001733E-03  (-0.4537198E-03)
 number of electron     560.0000067 magnetization 
 augmentation part       41.6786575 magnetization 

 Broyden mixing:
  rms(total) = 0.20774E-01    rms(broyden)= 0.20695E-01
  rms(prec ) = 0.26151E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0759
  2.8933  2.5342  1.3615  1.3615  1.0982  1.0982  0.8280  0.7172  0.7172  0.4785
  0.3410  0.3410  0.2168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46182.14006507
  -Hartree energ DENC   =    -78173.07993197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.88453000
  PAW double counting   =     82159.91334679   -81763.28997501
  entropy T*S    EENTRO =         0.13506894
  eigenvalues    EBANDS =     -5210.55788955
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.13761473 eV

  energy without entropy =     -846.27268367  energy(sigma->0) =     -846.18263771


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.1845420E-02  (-0.3268798E-03)
 number of electron     560.0000067 magnetization 
 augmentation part       41.6798758 magnetization 

 Broyden mixing:
  rms(total) = 0.14029E-01    rms(broyden)= 0.13986E-01
  rms(prec ) = 0.18908E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0947
  2.9936  2.5194  1.4047  1.4047  1.1946  1.1946  0.9261  0.8808  0.8808  0.5133
  0.5133  0.3412  0.3412  0.2173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46182.14006507
  -Hartree energ DENC   =    -78180.14000681
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.89474664
  PAW double counting   =     82163.85061510   -81767.22055484
  entropy T*S    EENTRO =         0.13701482
  eigenvalues    EBANDS =     -5203.51851114
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.13946015 eV

  energy without entropy =     -846.27647498  energy(sigma->0) =     -846.18513176


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




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



 eigenvalue-minimisations  :  3084
 total energy-change (2. order) :-0.2584805E-02  (-0.2053166E-03)
 number of electron     560.0000067 magnetization 
 augmentation part       41.6804523 magnetization 

 Broyden mixing:
  rms(total) = 0.18207E-01    rms(broyden)= 0.18185E-01
  rms(prec ) = 0.23553E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1216
  3.1810  2.5506  1.6316  1.6316  1.2003  1.2003  0.8703  0.8703  0.8135  0.7614
  0.7614  0.4513  0.3412  0.3412  0.2173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46182.14006507
  -Hartree energ DENC   =    -78185.80417543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.90124827
  PAW double counting   =     82180.48645557   -81783.85451279
  entropy T*S    EENTRO =         0.13800384
  eigenvalues    EBANDS =     -5197.86630049
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.14204496 eV

  energy without entropy =     -846.28004880  energy(sigma->0) =     -846.18804624


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




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



 eigenvalue-minimisations  :  3282
 total energy-change (2. order) :-0.1795834E-02  (-0.8992364E-04)
 number of electron     560.0000067 magnetization 
 augmentation part       41.6795794 magnetization 

 Broyden mixing:
  rms(total) = 0.78345E-02    rms(broyden)= 0.77552E-02
  rms(prec ) = 0.98266E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1690
  3.7596  2.6238  2.3269  1.3189  1.3189  1.0316  1.0316  0.9257  0.9257  0.7623
  0.7623  0.5632  0.4529  0.3414  0.3414  0.2173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46182.14006507
  -Hartree energ DENC   =    -78190.96227142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.91465668
  PAW double counting   =     82193.36346423   -81796.73298953
  entropy T*S    EENTRO =         0.13873580
  eigenvalues    EBANDS =     -5192.72267262
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.14384079 eV

  energy without entropy =     -846.28257659  energy(sigma->0) =     -846.19008606


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.1846981E-02  (-0.7372760E-04)
 number of electron     560.0000067 magnetization 
 augmentation part       41.6790225 magnetization 

 Broyden mixing:
  rms(total) = 0.66508E-02    rms(broyden)= 0.65828E-02
  rms(prec ) = 0.78421E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1938
  4.3528  2.6283  2.2794  1.4732  1.4732  1.0252  1.0252  0.9866  0.9866  0.7916
  0.7916  0.5686  0.5686  0.4431  0.3413  0.3413  0.2173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46182.14006507
  -Hartree energ DENC   =    -78195.00410939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.92491920
  PAW double counting   =     82207.00562163   -81810.37613333
  entropy T*S    EENTRO =         0.13971908
  eigenvalues    EBANDS =     -5188.69294103
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.14568777 eV

  energy without entropy =     -846.28540685  energy(sigma->0) =     -846.19226080


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




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



 eigenvalue-minimisations  :  3147
 total energy-change (2. order) :-0.1244458E-02  (-0.3256435E-04)
 number of electron     560.0000067 magnetization 
 augmentation part       41.6788851 magnetization 

 Broyden mixing:
  rms(total) = 0.66416E-02    rms(broyden)= 0.65880E-02
  rms(prec ) = 0.93007E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1997
  4.6868  2.6661  2.2612  1.5879  1.5879  1.0735  1.0370  1.0370  0.8836  0.8117
  0.8117  0.6516  0.6516  0.4732  0.4732  0.3414  0.3414  0.2173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46182.14006507
  -Hartree energ DENC   =    -78197.43686733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.93130198
  PAW double counting   =     82209.28469029   -81812.65518993
  entropy T*S    EENTRO =         0.14012430
  eigenvalues    EBANDS =     -5186.26822760
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.14693223 eV

  energy without entropy =     -846.28705653  energy(sigma->0) =     -846.19364033


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) :-0.7316728E-03  (-0.1897976E-04)
 number of electron     560.0000067 magnetization 
 augmentation part       41.6783592 magnetization 

 Broyden mixing:
  rms(total) = 0.66540E-02    rms(broyden)= 0.66505E-02
  rms(prec ) = 0.89869E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2371
  5.2970  2.7068  2.3914  1.5053  1.5053  1.3117  1.0811  1.0811  0.9433  0.9433
  0.7386  0.7386  0.6961  0.6961  0.5103  0.4594  0.3413  0.3413  0.2173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46182.14006507
  -Hartree energ DENC   =    -78198.61792732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.93462074
  PAW double counting   =     82212.73116142   -81816.10316110
  entropy T*S    EENTRO =         0.13998525
  eigenvalues    EBANDS =     -5185.08957895
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.14766391 eV

  energy without entropy =     -846.28764916  energy(sigma->0) =     -846.19432566


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




----------------------------------------- Iteration    1(  25)  ---------------------------------------



 eigenvalue-minimisations  :  2913
 total energy-change (2. order) :-0.5288903E-03  (-0.1079294E-04)
 number of electron     560.0000067 magnetization 
 augmentation part       41.6783484 magnetization 

 Broyden mixing:
  rms(total) = 0.17335E-02    rms(broyden)= 0.16264E-02
  rms(prec ) = 0.19940E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3040
  6.2082  2.6319  2.6319  1.8127  1.8127  1.1917  1.1917  1.0619  1.0619  0.8589
  0.8589  0.7253  0.7253  0.7191  0.7191  0.5092  0.4592  0.3413  0.3413  0.2173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46182.14006507
  -Hartree energ DENC   =    -78199.66894274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.93427644
  PAW double counting   =     82217.97222048   -81821.34495823
  entropy T*S    EENTRO =         0.13987426
  eigenvalues    EBANDS =     -5184.03789907
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.14819280 eV

  energy without entropy =     -846.28806705  energy(sigma->0) =     -846.19481755


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




----------------------------------------- Iteration    1(  26)  ---------------------------------------



 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.3855445E-03  (-0.5471254E-05)
 number of electron     560.0000067 magnetization 
 augmentation part       41.6785670 magnetization 

 Broyden mixing:
  rms(total) = 0.12516E-02    rms(broyden)= 0.12478E-02
  rms(prec ) = 0.16300E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3317
  6.7472  2.9425  2.5172  1.7238  1.7238  1.3000  1.3000  1.1593  1.1593  0.9304
  0.8668  0.8668  0.7390  0.7390  0.6924  0.6924  0.5067  0.4588  0.3413  0.3413
  0.2173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46182.14006507
  -Hartree energ DENC   =    -78200.46085527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.93473195
  PAW double counting   =     82220.68750757   -81824.06049695
  entropy T*S    EENTRO =         0.14000032
  eigenvalues    EBANDS =     -5183.24670202
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.14857834 eV

  energy without entropy =     -846.28857866  energy(sigma->0) =     -846.19524511


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




----------------------------------------- Iteration    1(  27)  ---------------------------------------



 eigenvalue-minimisations  :  2031
 total energy-change (2. order) :-0.1720867E-03  (-0.1716537E-05)
 number of electron     560.0000067 magnetization 
 augmentation part       41.6784991 magnetization 

 Broyden mixing:
  rms(total) = 0.10267E-02    rms(broyden)= 0.10084E-02
  rms(prec ) = 0.12801E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3815
  7.3865  3.1512  2.5363  1.9497  1.9497  1.4829  1.2073  1.2073  1.1433  0.9671
  0.9671  0.8352  0.8352  0.7350  0.7350  0.7175  0.7175  0.3413  0.3413  0.5102
  0.4583  0.2173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46182.14006507
  -Hartree energ DENC   =    -78200.65545371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.93490643
  PAW double counting   =     82220.17990108   -81823.55373150
  entropy T*S    EENTRO =         0.13995623
  eigenvalues    EBANDS =     -5183.05156502
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.14875043 eV

  energy without entropy =     -846.28870665  energy(sigma->0) =     -846.19540250


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




----------------------------------------- Iteration    1(  28)  ---------------------------------------



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.1103194E-03  (-0.1364646E-05)
 number of electron     560.0000067 magnetization 
 augmentation part       41.6783642 magnetization 

 Broyden mixing:
  rms(total) = 0.78685E-03    rms(broyden)= 0.78567E-03
  rms(prec ) = 0.10333E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3855
  7.4229  3.3336  2.4461  2.0870  2.0870  1.6575  1.2591  1.2591  0.9932  0.9932
  0.9792  0.9792  0.8343  0.8343  0.7386  0.7386  0.6780  0.6780  0.3413  0.3413
  0.5094  0.4585  0.2173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46182.14006507
  -Hartree energ DENC   =    -78200.91412794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.93598935
  PAW double counting   =     82220.21852884   -81823.59275006
  entropy T*S    EENTRO =         0.13999974
  eigenvalues    EBANDS =     -5182.79373674
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.14886075 eV

  energy without entropy =     -846.28886048  energy(sigma->0) =     -846.19552733


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




----------------------------------------- Iteration    1(  29)  ---------------------------------------



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.2325393E-04  (-0.5224373E-06)
 number of electron     560.0000067 magnetization 
 augmentation part       41.6783835 magnetization 

 Broyden mixing:
  rms(total) = 0.61940E-03    rms(broyden)= 0.61898E-03
  rms(prec ) = 0.77825E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3792
  7.5134  3.5405  2.4879  2.2640  2.2640  1.3319  1.3319  1.2786  1.1049  1.1049
  0.9848  0.8615  0.8615  0.7324  0.7324  0.7650  0.7289  0.7289  0.3413  0.3413
  0.2173  0.4584  0.5096  0.6147

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46182.14006507
  -Hartree energ DENC   =    -78200.92639398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.93545181
  PAW double counting   =     82219.90914069   -81823.28319050
  entropy T*S    EENTRO =         0.13999879
  eigenvalues    EBANDS =     -5182.78112688
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.14888400 eV

  energy without entropy =     -846.28888279  energy(sigma->0) =     -846.19555026


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




----------------------------------------- Iteration    1(  30)  ---------------------------------------



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.1029673E-04  (-0.1798942E-06)
 number of electron     560.0000067 magnetization 
 augmentation part       41.6784496 magnetization 

 Broyden mixing:
  rms(total) = 0.54313E-03    rms(broyden)= 0.54272E-03
  rms(prec ) = 0.65112E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4123
  7.7429  3.8020  2.3903  2.3903  2.2918  1.3954  1.3954  1.2629  1.2629  1.1066
  1.1066  0.9428  0.9428  0.9198  0.8290  0.8290  0.7292  0.7292  0.6851  0.6851
  0.3413  0.3413  0.5095  0.4585  0.2173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46182.14006507
  -Hartree energ DENC   =    -78200.91045311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.93496051
  PAW double counting   =     82220.20960760   -81823.58356721
  entropy T*S    EENTRO =         0.13998091
  eigenvalues    EBANDS =     -5182.79665906
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.14889430 eV

  energy without entropy =     -846.28887521  energy(sigma->0) =     -846.19555460


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




----------------------------------------- Iteration    1(  31)  ---------------------------------------



 eigenvalue-minimisations  :  1977
 total energy-change (2. order) :-0.1014627E-04  (-0.1419921E-06)
 number of electron     560.0000067 magnetization 
 augmentation part       41.6784430 magnetization 

 Broyden mixing:
  rms(total) = 0.19886E-03    rms(broyden)= 0.19156E-03
  rms(prec ) = 0.23929E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4302
  7.9482  4.0064  2.6854  2.4002  2.0045  2.0045  1.3410  1.3410  1.0768  1.0768
  1.0926  1.0926  0.9522  0.9522  0.8498  0.8498  0.7319  0.7319  0.8208  0.6793
  0.6793  0.3413  0.3413  0.5094  0.4585  0.2173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46182.14006507
  -Hartree energ DENC   =    -78200.90341110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.93530884
  PAW double counting   =     82219.84022276   -81823.21415201
  entropy T*S    EENTRO =         0.13995123
  eigenvalues    EBANDS =     -5182.80406022
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.14890444 eV

  energy without entropy =     -846.28885567  energy(sigma->0) =     -846.19555485


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




----------------------------------------- Iteration    1(  32)  ---------------------------------------



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.4720634E-05  (-0.9880864E-07)
 number of electron     560.0000067 magnetization 
 augmentation part       41.6784430 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46182.14006507
  -Hartree energ DENC   =    -78200.89018091
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.93532997
  PAW double counting   =     82219.68750826   -81823.06137510
  entropy T*S    EENTRO =         0.13991743
  eigenvalues    EBANDS =     -5182.81734488
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.14890916 eV

  energy without entropy =     -846.28882659  energy(sigma->0) =     -846.19554831


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




 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 -90.0607       2 -90.0645       3 -90.0949       4 -89.8343       5 -89.8617
       6 -90.0336       7 -90.2337       8 -89.9498       9 -89.9975      10 -89.8528
      11 -89.8352      12 -90.2080      13 -90.0307      14 -90.1032      15 -90.2010
      16 -90.0206      17 -91.0100      18 -89.8381      19 -90.1755      20 -89.9934
      21 -90.2882      22 -89.9699      23 -89.9151      24 -90.4304      25 -89.8392
      26 -90.3368      27 -90.0036      28 -91.0592      29 -90.6489      30 -90.4564
      31 -90.5467      32 -75.3847      33 -76.0903      34 -75.9281      35 -75.9462
      36 -76.3856      37 -75.8873      38 -75.9133      39 -75.6808      40 -75.9041
      41 -76.0856      42 -75.9257      43 -75.5887      44 -75.9349      45 -76.2168
      46 -75.9088      47 -76.6040      48 -75.3623      49 -75.8128      50 -75.8736
      51 -75.9562      52 -76.3751      53 -75.9703      54 -75.9403      55 -76.1076
      56 -75.9087      57 -76.1080      58 -75.9210      59 -76.1550      60 -75.8565
      61 -75.8041      62 -76.4369      63 -75.3729      64 -76.2666      65 -75.8819
      66 -76.7473      67 -76.4172      68 -76.1863      69 -75.8626      70 -76.4540
      71 -75.9176      72 -76.1668      73 -75.9128      74 -76.3205      75 -75.9868
      76 -76.5358      77 -76.0332      78 -76.1699      79 -75.3669      80 -75.8461
      81 -75.8469      82 -76.3307      83 -76.4216      84 -75.9718      85 -75.9083
      86 -76.7415      87 -75.9242      88 -76.3156      89 -75.9224      90 -76.2569
      91 -75.8826      92 -75.7737      93 -75.9098      94 -75.7865      95 -76.1477
      96 -76.3390      97 -76.1636      98 -76.2707      99 -75.8898     100 -75.5111
     101 -77.6915     102 -38.8686     103 -40.6197     104 -38.8792     105 -40.6042
     106 -38.8509     107 -40.6444     108 -38.8656     109 -40.6514     110 -40.2524
     111 -40.2181     112 -40.4566     113 -40.1519     114 -39.9821     115 -39.7900
     116 -40.9505     117 -40.8528
 
 
 
 E-fermi :  -2.2148     XC(G=0):  -6.1296     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.3406      2.00000
      2     -22.2261      2.00000
      3     -21.6698      2.00000
      4     -21.6229      2.00000
      5     -21.4972      2.00000
      6     -21.4500      2.00000
      7     -21.3723      2.00000
      8     -21.3271      2.00000
      9     -21.2635      2.00000
     10     -21.2359      2.00000
     11     -21.2239      2.00000
     12     -21.1943      2.00000
     13     -21.1840      2.00000
     14     -21.1564      2.00000
     15     -21.0251      2.00000
     16     -20.9745      2.00000
     17     -20.9329      2.00000
     18     -20.8878      2.00000
     19     -20.8664      2.00000
     20     -20.7691      2.00000
     21     -20.7077      2.00000
     22     -20.6980      2.00000
     23     -20.6905      2.00000
     24     -20.6670      2.00000
     25     -20.6046      2.00000
     26     -20.5589      2.00000
     27     -20.4851      2.00000
     28     -20.4210      2.00000
     29     -20.3590      2.00000
     30     -20.3300      2.00000
     31     -20.2817      2.00000
     32     -20.2227      2.00000
     33     -20.2136      2.00000
     34     -20.2063      2.00000
     35     -20.1663      2.00000
     36     -20.1050      2.00000
     37     -20.0878      2.00000
     38     -20.0318      2.00000
     39     -20.0220      2.00000
     40     -19.9734      2.00000
     41     -19.9660      2.00000
     42     -19.9386      2.00000
     43     -19.8791      2.00000
     44     -19.8714      2.00000
     45     -19.8332      2.00000
     46     -19.7892      2.00000
     47     -19.7862      2.00000
     48     -19.7472      2.00000
     49     -19.7418      2.00000
     50     -19.7126      2.00000
     51     -19.6937      2.00000
     52     -19.6609      2.00000
     53     -19.6519      2.00000
     54     -19.6226      2.00000
     55     -19.6127      2.00000
     56     -19.5958      2.00000
     57     -19.5913      2.00000
     58     -19.5803      2.00000
     59     -19.5632      2.00000
     60     -19.5551      2.00000
     61     -19.5479      2.00000
     62     -19.5383      2.00000
     63     -19.5326      2.00000
     64     -19.5173      2.00000
     65     -19.5058      2.00000
     66     -19.4815      2.00000
     67     -19.4701      2.00000
     68     -19.4568      2.00000
     69     -19.3822      2.00000
     70     -19.1938      2.00000
     71     -11.4956      2.00000
     72     -11.0915      2.00000
     73     -10.9814      2.00000
     74     -10.7991      2.00000
     75     -10.7015      2.00000
     76     -10.6845      2.00000
     77     -10.6725      2.00000
     78     -10.6183      2.00000
     79     -10.5877      2.00000
     80     -10.5498      2.00000
     81     -10.3785      2.00000
     82     -10.2930      2.00000
     83      -9.8843      2.00000
     84      -9.8736      2.00000
     85      -9.8657      2.00000
     86      -9.7809      2.00000
     87      -9.7342      2.00000
     88      -9.6922      2.00000
     89      -9.6459      2.00000
     90      -9.6243      2.00000
     91      -9.5040      2.00000
     92      -9.4827      2.00000
     93      -9.2990      2.00000
     94      -8.9241      2.00000
     95      -8.8780      2.00000
     96      -8.8188      2.00000
     97      -8.7294      2.00000
     98      -8.7127      2.00000
     99      -8.6507      2.00000
    100      -8.6113      2.00000
    101      -8.5335      2.00000
    102      -8.5001      2.00000
    103      -8.4394      2.00000
    104      -8.3435      2.00000
    105      -8.3233      2.00000
    106      -8.2636      2.00000
    107      -8.1868      2.00000
    108      -8.1077      2.00000
    109      -8.0439      2.00000
    110      -7.9492      2.00000
    111      -7.9325      2.00000
    112      -7.9105      2.00000
    113      -7.8955      2.00000
    114      -7.8628      2.00000
    115      -7.8092      2.00000
    116      -7.7947      2.00000
    117      -7.7605      2.00000
    118      -7.7370      2.00000
    119      -7.7251      2.00000
    120      -7.7060      2.00000
    121      -7.6823      2.00000
    122      -7.6406      2.00000
    123      -7.6134      2.00000
    124      -7.5959      2.00000
    125      -7.5528      2.00000
    126      -7.5281      2.00000
    127      -7.4804      2.00000
    128      -7.4667      2.00000
    129      -7.4424      2.00000
    130      -7.3946      2.00000
    131      -7.3571      2.00000
    132      -7.3289      2.00000
    133      -7.2868      2.00000
    134      -7.2695      2.00000
    135      -7.2460      2.00000
    136      -7.1652      2.00000
    137      -7.1338      2.00000
    138      -7.1056      2.00000
    139      -7.0062      2.00000
    140      -6.9355      2.00000
    141      -6.7716      2.00000
    142      -6.4197      2.00000
    143      -6.1801      2.00000
    144      -6.0504      2.00000
    145      -5.8148      2.00000
    146      -5.6548      2.00000
    147      -5.6441      2.00000
    148      -5.5772      2.00000
    149      -5.5266      2.00000
    150      -5.4961      2.00000
    151      -5.4660      2.00000
    152      -5.4327      2.00000
    153      -5.3759      2.00000
    154      -5.3317      2.00000
    155      -5.2878      2.00000
    156      -5.2822      2.00000
    157      -5.2612      2.00000
    158      -5.2537      2.00000
    159      -5.2356      2.00000
    160      -5.2101      2.00000
    161      -5.1762      2.00000
    162      -5.1698      2.00000
    163      -5.1333      2.00000
    164      -5.1110      2.00000
    165      -5.0784      2.00000
    166      -5.0478      2.00000
    167      -5.0275      2.00000
    168      -4.9878      2.00000
    169      -4.9601      2.00000
    170      -4.8943      2.00000
    171      -4.8799      2.00000
    172      -4.8687      2.00000
    173      -4.8310      2.00000
    174      -4.8185      2.00000
    175      -4.7959      2.00000
    176      -4.7716      2.00000
    177      -4.7597      2.00000
    178      -4.7479      2.00000
    179      -4.6996      2.00000
    180      -4.6558      2.00000
    181      -4.6496      2.00000
    182      -4.6372      2.00000
    183      -4.6096      2.00000
    184      -4.5996      2.00000
    185      -4.5753      2.00000
    186      -4.5282      2.00000
    187      -4.5176      2.00000
    188      -4.4875      2.00000
    189      -4.4802      2.00000
    190      -4.4696      2.00000
    191      -4.4530      2.00000
    192      -4.4517      2.00000
    193      -4.4103      2.00000
    194      -4.3794      2.00000
    195      -4.3620      2.00000
    196      -4.3311      2.00000
    197      -4.3274      2.00000
    198      -4.3105      2.00000
    199      -4.2533      2.00000
    200      -4.2471      2.00000
    201      -4.2317      2.00000
    202      -4.2060      2.00000
    203      -4.1747      2.00000
    204      -4.1428      2.00000
    205      -4.1094      2.00000
    206      -4.0966      2.00000
    207      -4.0760      2.00000
    208      -4.0607      2.00000
    209      -4.0436      2.00000
    210      -4.0313      2.00000
    211      -4.0069      2.00000
    212      -3.9719      2.00000
    213      -3.9607      2.00000
    214      -3.9396      2.00000
    215      -3.9096      2.00000
    216      -3.8541      2.00000
    217      -3.8360      2.00000
    218      -3.8153      2.00000
    219      -3.7800      2.00000
    220      -3.7518      2.00000
    221      -3.7421      2.00000
    222      -3.7243      2.00000
    223      -3.7116      2.00000
    224      -3.6782      2.00000
    225      -3.6661      2.00000
    226      -3.6313      2.00000
    227      -3.6071      2.00000
    228      -3.5851      2.00000
    229      -3.5682      2.00000
    230      -3.5488      2.00000
    231      -3.5410      2.00000
    232      -3.5181      2.00000
    233      -3.5025      2.00000
    234      -3.4931      2.00000
    235      -3.4727      2.00000
    236      -3.4459      2.00000
    237      -3.4100      2.00000
    238      -3.3546      2.00000
    239      -3.3458      2.00000
    240      -3.3421      2.00000
    241      -3.3058      2.00000
    242      -3.3026      2.00000
    243      -3.2800      2.00000
    244      -3.2533      2.00000
    245      -3.2109      2.00000
    246      -3.2100      2.00000
    247      -3.1873      2.00000
    248      -3.1542      2.00000
    249      -3.1358      2.00000
    250      -3.1051      2.00000
    251      -3.0961      2.00000
    252      -3.0726      2.00000
    253      -3.0659      2.00000
    254      -3.0549      2.00000
    255      -3.0076      2.00000
    256      -2.9808      2.00000
    257      -2.9522      2.00000
    258      -2.9237      2.00001
    259      -2.8972      2.00002
    260      -2.8916      2.00002
    261      -2.8798      2.00003
    262      -2.8676      2.00004
    263      -2.8366      2.00010
    264      -2.8190      2.00017
    265      -2.7930      2.00034
    266      -2.7777      2.00051
    267      -2.7282      2.00171
    268      -2.6783      2.00504
    269      -2.6543      2.00803
    270      -2.6069      2.01813
    271      -2.5862      2.02467
    272      -2.5206      2.05267
    273      -2.4665      2.07058
    274      -2.4567      2.07084
    275      -2.4526      2.07051
    276      -2.4243      2.05876
    277      -2.3725      1.97400
    278      -2.3522      1.91058
    279      -2.3103      1.71508
    280      -2.3091      1.70819
    281       2.6089     -0.00000
    282       3.1749      0.00000
    283       3.5177      0.00000
    284       3.9187      0.00000
    285       4.4212      0.00000
    286       4.4541      0.00000
    287       4.4776      0.00000
    288       4.5568      0.00000
    289       4.6435      0.00000
    290       4.8283      0.00000
    291       4.8670      0.00000
    292       5.0271      0.00000
    293       5.1668      0.00000
    294       5.2041      0.00000
    295       5.3377      0.00000
    296       5.3724      0.00000
    297       5.4061      0.00000
    298       5.4746      0.00000
    299       5.5201      0.00000
    300       5.5669      0.00000
    301       5.5873      0.00000
    302       5.6627      0.00000
    303       5.7403      0.00000
    304       5.8501      0.00000
    305       5.8575      0.00000
    306       5.9112      0.00000
    307       5.9534      0.00000
    308       5.9909      0.00000
    309       6.0886      0.00000
    310       6.1262      0.00000
    311       6.2329      0.00000
    312       6.2875      0.00000
    313       6.3541      0.00000
    314       6.3952      0.00000
    315       6.4178      0.00000
    316       6.4577      0.00000
    317       6.4632      0.00000
    318       6.5052      0.00000
    319       6.5519      0.00000
    320       6.5705      0.00000
    321       6.6088      0.00000
    322       6.6522      0.00000
    323       6.6731      0.00000
    324       6.6797      0.00000
    325       6.7031      0.00000
    326       6.7542      0.00000
    327       6.8077      0.00000
    328       6.8318      0.00000
    329       6.8413      0.00000
    330       6.9075      0.00000
    331       6.9196      0.00000
    332       6.9358      0.00000
    333       6.9788      0.00000
    334       7.0113      0.00000
    335       7.0751      0.00000
    336       7.0866      0.00000
    337       7.1033      0.00000
    338       7.1143      0.00000
    339       7.1414      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.3390      2.00000
      2     -22.2101      2.00000
      3     -21.7390      2.00000
      4     -21.5561      2.00000
      5     -21.4855      2.00000
      6     -21.4101      2.00000
      7     -21.3935      2.00000
      8     -21.3756      2.00000
      9     -21.2951      2.00000
     10     -21.2423      2.00000
     11     -21.1741      2.00000
     12     -21.1549      2.00000
     13     -21.1491      2.00000
     14     -21.1031      2.00000
     15     -21.0817      2.00000
     16     -21.0543      2.00000
     17     -21.0380      2.00000
     18     -20.9695      2.00000
     19     -20.9297      2.00000
     20     -20.7430      2.00000
     21     -20.6914      2.00000
     22     -20.6802      2.00000
     23     -20.6582      2.00000
     24     -20.6248      2.00000
     25     -20.5114      2.00000
     26     -20.4731      2.00000
     27     -20.4437      2.00000
     28     -20.4350      2.00000
     29     -20.3964      2.00000
     30     -20.3693      2.00000
     31     -20.3129      2.00000
     32     -20.2522      2.00000
     33     -20.2066      2.00000
     34     -20.1513      2.00000
     35     -20.1089      2.00000
     36     -20.0912      2.00000
     37     -20.0694      2.00000
     38     -20.0329      2.00000
     39     -20.0286      2.00000
     40     -19.9955      2.00000
     41     -19.9374      2.00000
     42     -19.9204      2.00000
     43     -19.8602      2.00000
     44     -19.8426      2.00000
     45     -19.8372      2.00000
     46     -19.8132      2.00000
     47     -19.7772      2.00000
     48     -19.7528      2.00000
     49     -19.7365      2.00000
     50     -19.7302      2.00000
     51     -19.7146      2.00000
     52     -19.6678      2.00000
     53     -19.6550      2.00000
     54     -19.6397      2.00000
     55     -19.6192      2.00000
     56     -19.5993      2.00000
     57     -19.5964      2.00000
     58     -19.5782      2.00000
     59     -19.5747      2.00000
     60     -19.5627      2.00000
     61     -19.5616      2.00000
     62     -19.5477      2.00000
     63     -19.5413      2.00000
     64     -19.5297      2.00000
     65     -19.5162      2.00000
     66     -19.4911      2.00000
     67     -19.4616      2.00000
     68     -19.4578      2.00000
     69     -19.3849      2.00000
     70     -19.1988      2.00000
     71     -11.2793      2.00000
     72     -11.1635      2.00000
     73     -11.0066      2.00000
     74     -10.8877      2.00000
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    319       6.5558      0.00000
    320       6.5875      0.00000
    321       6.6194      0.00000
    322       6.6535      0.00000
    323       6.6978      0.00000
    324       6.7148      0.00000
    325       6.7620      0.00000
    326       6.7896      0.00000
    327       6.7927      0.00000
    328       6.8655      0.00000
    329       6.8792      0.00000
    330       6.9291      0.00000
    331       6.9366      0.00000
    332       6.9652      0.00000
    333       7.0143      0.00000
    334       7.0365      0.00000
    335       7.0697      0.00000
    336       7.1243      0.00000
    337       7.1256      0.00000
    338       7.1603      0.00000
    339       7.1938      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.3384      2.00000
      2     -22.2011      2.00000
      3     -21.7124      2.00000
      4     -21.5314      2.00000
      5     -21.4907      2.00000
      6     -21.4420      2.00000
      7     -21.3670      2.00000
      8     -21.3494      2.00000
      9     -21.3144      2.00000
     10     -21.2993      2.00000
     11     -21.2718      2.00000
     12     -21.2274      2.00000
     13     -21.1656      2.00000
     14     -21.1105      2.00000
     15     -21.0464      2.00000
     16     -21.0086      2.00000
     17     -20.9998      2.00000
     18     -20.9071      2.00000
     19     -20.8742      2.00000
     20     -20.8240      2.00000
     21     -20.7530      2.00000
     22     -20.7157      2.00000
     23     -20.6573      2.00000
     24     -20.5825      2.00000
     25     -20.5256      2.00000
     26     -20.5036      2.00000
     27     -20.4653      2.00000
     28     -20.4433      2.00000
     29     -20.3387      2.00000
     30     -20.2954      2.00000
     31     -20.2748      2.00000
     32     -20.2294      2.00000
     33     -20.1779      2.00000
     34     -20.1631      2.00000
     35     -20.1476      2.00000
     36     -20.0852      2.00000
     37     -20.0199      2.00000
     38     -19.9788      2.00000
     39     -19.9601      2.00000
     40     -19.9354      2.00000
     41     -19.9279      2.00000
     42     -19.9243      2.00000
     43     -19.9065      2.00000
     44     -19.8782      2.00000
     45     -19.8409      2.00000
     46     -19.8220      2.00000
     47     -19.7712      2.00000
     48     -19.7524      2.00000
     49     -19.7493      2.00000
     50     -19.7332      2.00000
     51     -19.7199      2.00000
     52     -19.6798      2.00000
     53     -19.6527      2.00000
     54     -19.6388      2.00000
     55     -19.6288      2.00000
     56     -19.6166      2.00000
     57     -19.6033      2.00000
     58     -19.5913      2.00000
     59     -19.5771      2.00000
     60     -19.5703      2.00000
     61     -19.5594      2.00000
     62     -19.5525      2.00000
     63     -19.5414      2.00000
     64     -19.5272      2.00000
     65     -19.5118      2.00000
     66     -19.5093      2.00000
     67     -19.5060      2.00000
     68     -19.4971      2.00000
     69     -19.3752      2.00000
     70     -19.1974      2.00000
     71     -11.1768      2.00000
     72     -10.9901      2.00000
     73     -10.9276      2.00000
     74     -10.8898      2.00000
     75     -10.8514      2.00000
     76     -10.7105      2.00000
     77     -10.6728      2.00000
     78     -10.6296      2.00000
     79     -10.5999      2.00000
     80     -10.5068      2.00000
     81     -10.4095      2.00000
     82     -10.3068      2.00000
     83     -10.2021      2.00000
     84     -10.1232      2.00000
     85     -10.0700      2.00000
     86      -9.8270      2.00000
     87      -9.7716      2.00000
     88      -9.6370      2.00000
     89      -9.5231      2.00000
     90      -9.3431      2.00000
     91      -9.2606      2.00000
     92      -9.2304      2.00000
     93      -9.0688      2.00000
     94      -9.0018      2.00000
     95      -8.9268      2.00000
     96      -8.8920      2.00000
     97      -8.7825      2.00000
     98      -8.7173      2.00000
     99      -8.5943      2.00000
    100      -8.5813      2.00000
    101      -8.5585      2.00000
    102      -8.5197      2.00000
    103      -8.4182      2.00000
    104      -8.3865      2.00000
    105      -8.3574      2.00000
    106      -8.3315      2.00000
    107      -8.2599      2.00000
    108      -8.2431      2.00000
    109      -8.2137      2.00000
    110      -8.1116      2.00000
    111      -8.0281      2.00000
    112      -7.9041      2.00000
    113      -7.8276      2.00000
    114      -7.8210      2.00000
    115      -7.7926      2.00000
    116      -7.7356      2.00000
    117      -7.7208      2.00000
    118      -7.7065      2.00000
    119      -7.6764      2.00000
    120      -7.6677      2.00000
    121      -7.6276      2.00000
    122      -7.6206      2.00000
    123      -7.5805      2.00000
    124      -7.5741      2.00000
    125      -7.5384      2.00000
    126      -7.5003      2.00000
    127      -7.4712      2.00000
    128      -7.4607      2.00000
    129      -7.4278      2.00000
    130      -7.4183      2.00000
    131      -7.4023      2.00000
    132      -7.3569      2.00000
    133      -7.3357      2.00000
    134      -7.3231      2.00000
    135      -7.2590      2.00000
    136      -7.2231      2.00000
    137      -7.2048      2.00000
    138      -7.1377      2.00000
    139      -6.9606      2.00000
    140      -6.9354      2.00000
    141      -6.7792      2.00000
    142      -6.4654      2.00000
    143      -6.1726      2.00000
    144      -5.9256      2.00000
    145      -5.8233      2.00000
    146      -5.6502      2.00000
    147      -5.5642      2.00000
    148      -5.5211      2.00000
    149      -5.4953      2.00000
    150      -5.4706      2.00000
    151      -5.4532      2.00000
    152      -5.4346      2.00000
    153      -5.3504      2.00000
    154      -5.3339      2.00000
    155      -5.2925      2.00000
    156      -5.2846      2.00000
    157      -5.2591      2.00000
    158      -5.2218      2.00000
    159      -5.2049      2.00000
    160      -5.1800      2.00000
    161      -5.1649      2.00000
    162      -5.1154      2.00000
    163      -5.0939      2.00000
    164      -5.0709      2.00000
    165      -5.0263      2.00000
    166      -5.0127      2.00000
    167      -5.0042      2.00000
    168      -4.9996      2.00000
    169      -4.9571      2.00000
    170      -4.9423      2.00000
    171      -4.9315      2.00000
    172      -4.9055      2.00000
    173      -4.8789      2.00000
    174      -4.8568      2.00000
    175      -4.8124      2.00000
    176      -4.7899      2.00000
    177      -4.7421      2.00000
    178      -4.7392      2.00000
    179      -4.7069      2.00000
    180      -4.6978      2.00000
    181      -4.6805      2.00000
    182      -4.6590      2.00000
    183      -4.6331      2.00000
    184      -4.6057      2.00000
    185      -4.5873      2.00000
    186      -4.5698      2.00000
    187      -4.5553      2.00000
    188      -4.5522      2.00000
    189      -4.5273      2.00000
    190      -4.4916      2.00000
    191      -4.4650      2.00000
    192      -4.4286      2.00000
    193      -4.4164      2.00000
    194      -4.3611      2.00000
    195      -4.3359      2.00000
    196      -4.3086      2.00000
    197      -4.2976      2.00000
    198      -4.2589      2.00000
    199      -4.2391      2.00000
    200      -4.1947      2.00000
    201      -4.1598      2.00000
    202      -4.1554      2.00000
    203      -4.1284      2.00000
    204      -4.1124      2.00000
    205      -4.0778      2.00000
    206      -4.0657      2.00000
    207      -4.0608      2.00000
    208      -4.0296      2.00000
    209      -4.0135      2.00000
    210      -3.9896      2.00000
    211      -3.9847      2.00000
    212      -3.9482      2.00000
    213      -3.9412      2.00000
    214      -3.9185      2.00000
    215      -3.8892      2.00000
    216      -3.8828      2.00000
    217      -3.8432      2.00000
    218      -3.8303      2.00000
    219      -3.8042      2.00000
    220      -3.7802      2.00000
    221      -3.7539      2.00000
    222      -3.7517      2.00000
    223      -3.7327      2.00000
    224      -3.6971      2.00000
    225      -3.6852      2.00000
    226      -3.6730      2.00000
    227      -3.6536      2.00000
    228      -3.6245      2.00000
    229      -3.6174      2.00000
    230      -3.6026      2.00000
    231      -3.5951      2.00000
    232      -3.5734      2.00000
    233      -3.5450      2.00000
    234      -3.5261      2.00000
    235      -3.4772      2.00000
    236      -3.4491      2.00000
    237      -3.4070      2.00000
    238      -3.3904      2.00000
    239      -3.3656      2.00000
    240      -3.3589      2.00000
    241      -3.3271      2.00000
    242      -3.2981      2.00000
    243      -3.2604      2.00000
    244      -3.2196      2.00000
    245      -3.2073      2.00000
    246      -3.1945      2.00000
    247      -3.1651      2.00000
    248      -3.1375      2.00000
    249      -3.1145      2.00000
    250      -3.0792      2.00000
    251      -3.0747      2.00000
    252      -3.0575      2.00000
    253      -3.0387      2.00000
    254      -3.0096      2.00000
    255      -2.9993      2.00000
    256      -2.9529      2.00000
    257      -2.9350      2.00000
    258      -2.9265      2.00001
    259      -2.9040      2.00001
    260      -2.8821      2.00003
    261      -2.8715      2.00004
    262      -2.8376      2.00010
    263      -2.8237      2.00015
    264      -2.7919      2.00035
    265      -2.7873      2.00040
    266      -2.7719      2.00059
    267      -2.7580      2.00084
    268      -2.7115      2.00249
    269      -2.6622      2.00691
    270      -2.6419      2.01007
    271      -2.5675      2.03173
    272      -2.4961      2.06305
    273      -2.4726      2.06976
    274      -2.4639      2.07079
    275      -2.4570      2.07086
    276      -2.4440      2.06879
    277      -2.4089      2.04357
    278      -2.4013      2.03318
    279      -2.3723      1.97349
    280      -2.3471      1.89131
    281       3.3255      0.00000
    282       3.4562      0.00000
    283       3.7518      0.00000
    284       4.0428      0.00000
    285       4.0464      0.00000
    286       4.0830      0.00000
    287       4.1073      0.00000
    288       4.2350      0.00000
    289       4.5349      0.00000
    290       4.6516      0.00000
    291       4.6786      0.00000
    292       4.8161      0.00000
    293       4.9315      0.00000
    294       5.1069      0.00000
    295       5.1552      0.00000
    296       5.2583      0.00000
    297       5.3071      0.00000
    298       5.4043      0.00000
    299       5.4246      0.00000
    300       5.5523      0.00000
    301       5.6234      0.00000
    302       5.7201      0.00000
    303       5.8313      0.00000
    304       5.8619      0.00000
    305       5.9662      0.00000
    306       6.0483      0.00000
    307       6.1321      0.00000
    308       6.1748      0.00000
    309       6.2363      0.00000
    310       6.3030      0.00000
    311       6.3679      0.00000
    312       6.4258      0.00000
    313       6.4377      0.00000
    314       6.4775      0.00000
    315       6.5123      0.00000
    316       6.5168      0.00000
    317       6.5727      0.00000
    318       6.6184      0.00000
    319       6.6309      0.00000
    320       6.6472      0.00000
    321       6.6989      0.00000
    322       6.7209      0.00000
    323       6.7652      0.00000
    324       6.8027      0.00000
    325       6.8506      0.00000
    326       6.8550      0.00000
    327       6.9055      0.00000
    328       6.9234      0.00000
    329       6.9555      0.00000
    330       6.9781      0.00000
    331       6.9896      0.00000
    332       7.0246      0.00000
    333       7.0432      0.00000
    334       7.0624      0.00000
    335       7.0829      0.00000
    336       7.0962      0.00000
    337       7.1173      0.00000
    338       7.1316      0.00000
    339       7.1789      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
 19.181  26.766  -0.002   0.000  -0.001  -0.004   0.000  -0.002
 26.766  37.355  -0.003   0.000  -0.001  -0.005   0.000  -0.003
 -0.002  -0.003   4.279  -0.000   0.000   7.980  -0.000   0.000
  0.000   0.000  -0.000   4.279  -0.000  -0.000   7.979  -0.000
 -0.001  -0.001   0.000  -0.000   4.279   0.000  -0.000   7.979
 -0.004  -0.005   7.980  -0.000   0.000  14.892  -0.001   0.000
  0.000   0.000  -0.000   7.979  -0.000  -0.001  14.891  -0.001
 -0.002  -0.003   0.000  -0.000   7.979   0.000  -0.001  14.891
 total augmentation occupancy for first ion, spin component:           1
 13.355  -7.076   0.200   0.023   0.077  -0.082  -0.010  -0.034
 -7.076   3.880  -0.118  -0.016  -0.043   0.047   0.007   0.020
  0.200  -0.118   5.979   0.059  -0.119  -1.969  -0.015   0.046
  0.023  -0.016   0.059   6.440   0.021  -0.015  -2.147  -0.008
  0.077  -0.043  -0.119   0.021   5.975   0.045  -0.009  -1.964
 -0.082   0.047  -1.969  -0.015   0.045   0.668   0.005  -0.017
 -0.010   0.007  -0.015  -2.147  -0.009   0.005   0.736   0.003
 -0.034   0.020   0.046  -0.008  -1.964  -0.017   0.003   0.665


------------------------ 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   57755.07837 57508.07791-69081.20467     1.63825   339.06922  -126.37780
  Hartree 67787.32488 67309.65649-56896.15563    50.87260   369.59538   -71.93467
  E(xc)   -2610.68394 -2609.27719 -2610.77558     0.67341    -0.20502    -0.46002
  Local  ************************118066.41312   -36.37106  -725.17094   167.42204
  n-local  -801.79674  -796.76878  -782.66058    -9.69183    -3.45114     1.37967
  augment   335.59293   331.55836   330.48018     0.18918     1.38283     1.78270
  Kinetic 10533.88333 10467.15343 10448.84180     2.05079    19.67763    27.26308
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -19.1479709    -25.8250411    -41.4641674      9.3613485      0.8979620     -0.9250133
  in kB      -13.7911659    -18.6002698    -29.8642198      6.7424330      0.6467496     -0.6662331
  external PRESSURE =     -20.7518852 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
 -----------------------------------------------------------------------------------------------
   0.518E+01 0.112E+02 0.737E+02   -.475E+01 -.103E+02 -.737E+02   -.448E+00 -.747E+00 0.997E-02   0.963E-04 -.302E-04 0.385E-03
   0.229E+01 0.781E+01 0.232E+03   -.244E+01 -.759E+01 -.231E+03   0.822E-01 -.268E+00 -.355E+00   0.239E-03 -.218E-04 0.868E-03
   0.420E+02 0.580E+02 -.454E+03   -.418E+02 -.590E+02 0.454E+03   -.117E+00 0.108E+01 -.103E+00   0.752E-04 0.311E-03 -.495E-03
   0.228E+01 -.912E+01 0.508E+03   -.265E+01 0.118E+02 -.510E+03   0.335E+00 -.270E+01 0.138E+01   0.184E-03 -.295E-03 0.460E-03
   0.192E+02 -.157E+01 -.754E+02   -.163E+02 0.263E+01 0.761E+02   -.308E+01 -.642E+00 -.142E+01   0.795E-04 -.142E-03 0.558E-03
   0.820E+01 0.289E+00 0.376E+03   -.798E+01 -.106E+00 -.376E+03   -.205E+00 -.167E+00 0.206E+00   0.436E-04 -.232E-03 0.109E-02
   -.790E+01 0.845E+01 -.210E+03   0.162E+01 -.539E+01 0.211E+03   0.626E+01 -.307E+01 -.121E+01   0.521E-04 -.208E-03 0.752E-04
   0.182E+00 0.811E-01 0.746E+02   -.251E+00 -.186E+00 -.745E+02   -.892E-02 -.571E-01 0.791E-01   0.118E-03 -.477E-04 0.760E-03
   -.262E+00 0.564E+01 0.228E+03   0.188E+00 -.527E+01 -.228E+03   0.634E-01 -.356E+00 -.298E+00   0.298E-03 0.622E-04 0.677E-03
   0.325E+02 -.665E+02 -.443E+03   -.327E+02 0.653E+02 0.443E+03   0.328E+00 0.126E+01 0.430E+00   0.139E-03 -.234E-03 -.174E-03
   0.309E+01 -.145E+02 0.510E+03   -.333E+01 0.171E+02 -.511E+03   0.244E+00 -.261E+01 0.152E+01   0.216E-03 -.113E-05 0.422E-03
   0.117E+02 0.146E+01 -.104E+03   -.112E+02 -.204E+01 0.103E+03   -.197E+00 0.363E+00 0.825E+00   -.462E-04 0.239E-03 0.366E-03
   0.666E+01 -.222E+01 0.374E+03   -.658E+01 0.218E+01 -.374E+03   -.830E-01 -.165E-01 0.287E+00   0.467E-04 0.227E-03 0.110E-02
   0.583E+01 0.170E+02 -.272E+03   -.488E+01 -.163E+02 0.272E+03   -.101E+01 -.870E+00 -.931E+00   0.233E-03 0.109E-03 -.133E-04
   -.432E+01 -.163E+01 0.811E+02   0.444E+01 0.114E+01 -.817E+02   -.585E-01 0.414E+00 0.273E+00   -.843E-04 -.900E-04 0.486E-03
   -.645E+01 0.638E+01 0.227E+03   0.647E+01 -.608E+01 -.227E+03   0.682E-01 -.311E+00 0.202E+00   -.223E-03 0.296E-04 0.996E-03
   -.429E+02 0.895E+02 -.493E+03   0.401E+02 -.855E+02 0.490E+03   0.276E+01 -.401E+01 0.245E+01   -.803E-04 0.218E-03 -.312E-03
   -.590E+01 -.431E+01 0.511E+03   0.546E+01 0.714E+01 -.513E+03   0.447E+00 -.282E+01 0.151E+01   -.180E-04 -.353E-03 0.716E-03
   0.353E+00 -.151E+02 -.650E+02   -.885E+00 0.165E+02 0.644E+02   0.356E+00 -.440E+00 0.361E+00   -.162E-04 -.193E-03 0.270E-03
   -.126E+01 0.679E+00 0.381E+03   0.131E+01 -.697E+00 -.381E+03   -.172E-01 0.439E-01 -.441E+00   -.140E-03 -.339E-03 0.939E-03
   -.109E+02 -.230E+02 -.228E+03   0.134E+02 0.226E+02 0.227E+03   -.248E+01 0.377E+00 0.165E+01   -.202E-03 -.830E-04 0.995E-04
   -.316E+01 -.859E+01 0.752E+02   0.302E+01 0.759E+01 -.749E+02   0.110E+00 0.912E+00 -.189E+00   -.234E-03 0.144E-03 0.704E-03
   -.438E-01 0.449E+01 0.233E+03   0.396E+00 -.427E+01 -.233E+03   -.305E+00 -.179E+00 0.192E+00   -.329E-03 0.423E-04 0.770E-03
   -.433E+02 -.775E+02 -.469E+03   0.379E+02 0.785E+02 0.472E+03   0.553E+01 -.870E+00 -.396E+01   -.149E-03 -.342E-03 -.212E-03
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 -----------------------------------------------------------------------------------------------
   -.106E+03 -.851E+02 0.801E+02   0.611E-12 -.128E-12 0.121E-11   0.107E+03 0.851E+02 -.801E+02   0.109E-02 -.266E-02 0.397E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.22251      1.26131      9.04344        -0.015028      0.082056     -0.004379
      3.61639      1.20186      7.19583        -0.071512     -0.049814     -0.012608
      2.93573      0.85155     14.24871         0.035186      0.059004      0.068204
      0.95336      3.86737      3.50655        -0.037571      0.008130      0.090226
      0.88511      3.71588     10.83686        -0.182199      0.409899     -0.758271
      3.39957      3.60760      5.35624         0.012752      0.015126      0.044443
      3.34187      3.36585     12.56013        -0.026185     -0.010430      0.003754
      1.23036      6.14443      8.94875        -0.077708     -0.162112      0.116193
      3.67381      6.07690      7.18436        -0.011384      0.008394      0.113975
      3.25411      5.76099     14.44081         0.052389      0.017603      0.043598
      1.08088      8.72505      3.43409        -0.000399     -0.004745      0.092464
      0.83505      8.52989     10.86021         0.335916     -0.214428     -0.099568
      3.47900      8.48857      5.35309        -0.000381     -0.054786      0.074258
      3.35148      8.17456     12.62654        -0.057199     -0.140214     -0.101339
      6.06295      1.68164      9.06016         0.068643     -0.077750     -0.260123
      8.44711      0.95776      7.22042         0.083385     -0.009301     -0.058121
      7.89660      1.21671     14.47490        -0.059946     -0.011076     -0.028404
      5.78885      3.58967      3.47989         0.010775      0.015481      0.064362
      5.82152      4.13223     10.79981        -0.177427      0.910845     -0.253902
      8.22723      3.38064      5.37634         0.034669      0.025224      0.083515
      8.14733      3.45342     12.56091         0.004158      0.051115     -0.084909
      6.13485      6.60862      9.02305        -0.031718     -0.089294      0.073999
      8.50944      5.88563      7.14719         0.046427      0.036509      0.082429
      7.95929      6.41785     15.28489         0.120274      0.081458     -0.116038
      5.86005      8.46696      3.45793         0.007100      0.021940      0.087815
      5.72428      9.00627     10.85230         0.376667     -0.683188      0.495321
      8.32562      8.27961      5.30484         0.008986     -0.023751      0.094933
      8.17106      8.34676     12.77410        -0.023009      0.051878     -0.091202
      9.39907      3.78290     15.24923        -0.002259      0.058588      0.024740
      5.23860      2.18853     15.24859         0.035008     -0.027135     -0.002177
      5.53434      5.04909     16.53496        -0.046972      0.097657     -0.196363
      0.67119      0.16173      2.42132        -0.004399     -0.012897     -0.037834
      0.76780      0.29346     10.27278        -0.097043     -0.025438      0.006833
      2.91128      2.35946      6.28834         0.000782      0.028638     -0.006258
      2.92637      1.80025     12.91353         0.023546      0.042763     -0.081684
      1.47831      2.63152      2.52086         0.015136      0.002577     -0.046873
      1.49556      2.70844      9.72226        -0.031047     -0.140213     -0.056368
      4.04844      4.78404      6.27610         0.015569     -0.106639     -0.058097
      3.44168      4.23911     13.93407         0.017995      0.020105      0.038822
      4.50654      3.02370      4.31286         0.055853     -0.025526     -0.040500
      4.34341      3.66693     11.26079        -0.486745     -0.694566      1.185330
      2.14386      4.25717      4.55451        -0.070555      0.019058     -0.046696
      1.90531      3.95796     12.03437         0.056427     -0.036158      0.023355
      2.57870      0.69806      8.34730         0.034107     -0.002918     -0.017810
      1.46010      0.68977     14.91830        -0.105206      0.015027      0.020637
      0.11021      1.42344      7.87481        -0.025074      0.020916     -0.015011
      8.73582      2.26312     15.43520        -0.001525     -0.002963      0.047442
      0.46855      5.08377      2.57039         0.015601     -0.002395     -0.022213
      0.66453      5.14960     10.10374        -0.267213      0.133397     -0.382586
      2.97805      7.24526      6.28421        -0.020162      0.084648     -0.063310
      3.71712      6.69993     13.18082        -0.015494     -0.064272      0.046099
      1.58928      7.44464      2.49881         0.011202     -0.014784     -0.040667
      1.37728      7.59736      9.65529        -0.048525      0.122971      0.031528
      4.08337      9.68223      6.28579         0.018670     -0.051320     -0.027155
      3.64506      9.19291     13.85678         0.051112     -0.006039      0.057099
      4.61780      7.90053      4.34818         0.052016      0.008547     -0.036042
      4.25961      8.49336     11.33067         0.291062      0.148350     -0.289534
      2.24916      9.12422      4.50229        -0.064030      0.025751     -0.046551
      1.79900      8.39750     12.17096         0.046662      0.038597      0.069389
      2.67365      5.63953      8.39714         0.049068      0.020160     -0.060643
      0.25361      6.27231      7.66067        -0.002577      0.048218     -0.065200
      8.99764      5.24843     15.93030        -0.030894      0.090382      0.038464
      5.41072      9.63904      2.44869         0.023701     -0.014563     -0.032384
      5.58200      0.79556     10.34351         0.071707     -0.052505      0.275677
      7.93904      1.91280      6.00913        -0.027888      0.052652     -0.012471
      7.62815      1.97374     13.04266        -0.020475      0.017462      0.037356
      6.31234      2.32119      2.53686        -0.010353     -0.007907     -0.036231
      6.39338      3.17739      9.61049         0.068523     -0.046347      0.227465
      8.53974      4.34863      6.64330        -0.021309     -0.112405     -0.087622
      8.97772      4.18963     13.73036        -0.009857      0.007703     -0.077978
      9.47558      3.22251      4.35528         0.090892     -0.020683     -0.075783
      9.19630      3.19497     11.41241         1.010087     -0.319899     -1.633346
      6.95325      3.96298      4.55802        -0.068979      0.016851     -0.048864
      6.85940      4.26228     12.05136         0.011628     -0.035022      0.018219
      7.36775      0.96360      8.43014        -0.112559      0.031434      0.089969
      6.47725      1.05173     15.29683        -0.073244      0.057288     -0.008431
      4.92637      1.82554      7.91693         0.058086      0.019190      0.077242
      3.80200      1.47021     15.50017        -0.009872      0.000498      0.025063
      5.37401      4.77851      2.47698         0.012549      0.010025     -0.047798
      5.70209      5.65574     10.26315        -0.218901      0.032740     -0.321605
      8.02405      6.79255      5.89061        -0.025894      0.079496     -0.063818
      8.13617      7.01163     13.73845         0.121051     -0.005822      0.026788
      6.35244      7.18407      2.51896         0.015943      0.002202     -0.036647
      6.29235      8.10836      9.62738        -0.022639      0.140868     -0.029644
      8.64195      9.21814      6.59683         0.001053     -0.055777     -0.042461
      8.58181      9.54755     13.94095         0.063875     -0.001438     -0.021320
      9.57290      8.14634      4.28435         0.098758     -0.007027     -0.072857
      9.10077      8.08767     11.38626        -0.887922      0.431226      1.962923
      7.05564      8.87635      4.48975        -0.086106      0.048420     -0.072437
      6.72950      8.83592     12.16506         0.029355      0.009599      0.032740
      7.53745      6.07474      8.42896        -0.029473     -0.007856     -0.003179
      6.52669      5.67971     15.34041         0.051458     -0.163380     -0.209153
      5.04257      6.65376      7.83014        -0.017043      0.023048     -0.066061
      4.19295      5.81722     15.77712        -0.206736      0.144847      0.095109
      5.36843      3.41708     16.28566         0.053876     -0.009224     -0.099677
      5.24793      2.63493     13.65192         0.023841      0.008821      0.000572
      8.12840      7.62585     16.38994        -0.026326     -0.038283     -0.078654
      1.17827      3.58537     15.77305         0.035535      0.001874      0.009700
      1.75191      6.33793     14.78584         0.184111     -0.118482      0.150301
      6.57135      5.09265     17.86528        -0.181411      0.323976     -0.006911
      4.27520      5.66576     18.06610         0.303887     -0.093554      0.373317
      0.97890      1.10553      2.51757        -0.001072     -0.007741      0.007002
      1.91994      2.91559      1.70414         0.005543     -0.010091      0.023563
      0.90863      5.97807      2.57133        -0.004130     -0.014989      0.012601
      2.02044      7.69333      1.66475        -0.000668     -0.009570      0.041129
      5.74587      0.83143      2.53578         0.000713     -0.018248     -0.010919
      6.68857      2.58671      1.68167         0.000044     -0.003876      0.027402
      5.74850      5.70069      2.54215         0.005018     -0.012580      0.008744
      6.74205      7.43679      1.66582         0.007654     -0.014154      0.034990
      5.96984      2.20961     13.13370        -0.023601      0.052789      0.016076
      0.76695      0.14289     14.50086        -0.028201     -0.016993     -0.017929
      7.53001      8.38654     16.28569         0.094914     -0.030698      0.005155
      1.44815      2.64454     15.78822         0.078110     -0.035893      0.008380
      1.25072      5.94564     15.52615         0.096775      0.022333     -0.044018
      7.52947      5.14834     17.68832        -0.222075     -0.020017     -0.099647
      4.90435      6.10022     18.69935        -0.520321     -0.158717     -0.411087
      3.73404      6.29823     17.52345         0.342613     -0.148462      0.470656
 -----------------------------------------------------------------------------------
    total drift:                                0.069528      0.021818      0.038275


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -846.1489091639 eV

  energy  without entropy=     -846.2888265937  energy(sigma->0) =     -846.19554831
 


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




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



volume of typ            1:     8.0 %

volume of typ            2:     5.1 %

volume of typ            3:     0.1 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.618   0.980   0.516   2.115
    2        0.619   0.978   0.513   2.110
    3        0.631   0.988   0.505   2.125
    4        0.627   0.982   0.504   2.113
    5        0.625   1.000   0.533   2.157
    6        0.619   0.975   0.509   2.103
    7        0.606   0.929   0.475   2.010
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.624   0.976   0.501   2.101
   11        0.627   0.983   0.505   2.115
   12        0.620   0.982   0.516   2.118
   13        0.619   0.974   0.508   2.102
   14        0.625   0.992   0.522   2.139
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.620   0.950   0.475   2.044
   18        0.629   0.982   0.501   2.112
   19        0.622   0.986   0.518   2.126
   20        0.617   0.981   0.520   2.118
   21        0.636   1.029   0.555   2.219
   22        0.619   0.988   0.526   2.133
   23        0.621   0.988   0.524   2.133
   24        0.620   0.943   0.466   2.029
   25        0.629   0.982   0.501   2.112
   26        0.615   0.966   0.502   2.084
   27        0.617   0.980   0.518   2.116
   28        0.599   0.889   0.429   1.917
   29        0.625   0.962   0.479   2.066
   30        0.624   0.965   0.486   2.074
   31        0.591   0.878   0.434   1.903
   32        1.238   2.973   0.009   4.221
   33        1.232   2.999   0.005   4.236
   34        1.235   2.988   0.006   4.228
   35        1.237   2.975   0.006   4.217
   36        1.238   2.972   0.010   4.220
   37        1.234   3.000   0.006   4.239
   38        1.232   2.996   0.005   4.234
   39        1.237   3.005   0.006   4.248
   40        1.235   2.990   0.006   4.230
   41        1.234   2.979   0.005   4.218
   42        1.234   2.991   0.005   4.230
   43        1.239   3.006   0.006   4.251
   44        1.235   2.992   0.006   4.232
   45        1.239   2.972   0.010   4.221
   46        1.230   3.006   0.005   4.240
   47        1.236   2.963   0.006   4.205
   48        1.238   2.973   0.009   4.220
   49        1.232   2.999   0.005   4.237
   50        1.234   2.988   0.006   4.229
   51        1.236   2.989   0.006   4.231
   52        1.238   2.971   0.010   4.219
   53        1.233   3.003   0.005   4.241
   54        1.233   2.993   0.005   4.231
   55        1.241   2.989   0.007   4.237
   56        1.235   2.991   0.006   4.231
   57        1.233   3.003   0.005   4.241
   58        1.234   2.992   0.005   4.231
   59        1.233   2.993   0.005   4.231
   60        1.235   2.990   0.006   4.231
   61        1.233   3.002   0.005   4.240
   62        1.241   2.947   0.006   4.194
   63        1.239   2.972   0.009   4.220
   64        1.235   2.993   0.006   4.233
   65        1.233   2.998   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   4.230
   69        1.233   3.002   0.005   4.240
   70        1.241   2.997   0.007   4.245
   71        1.230   3.006   0.005   4.240
   72        1.233   3.020   0.006   4.259
   73        1.233   2.995   0.005   4.233
   74        1.238   2.997   0.006   4.241
   75        1.231   3.006   0.005   4.242
   76        1.240   2.951   0.006   4.197
   77        1.231   3.005   0.005   4.241
   78        1.243   2.973   0.007   4.223
   79        1.238   2.974   0.009   4.222
   80        1.234   3.002   0.005   4.241
   81        1.235   2.995   0.006   4.235
   82        1.229   2.969   0.005   4.202
   83        1.238   2.972   0.010   4.220
   84        1.233   2.998   0.006   4.238
   85        1.232   3.000   0.005   4.237
   86        1.233   2.947   0.005   4.185
   87        1.229   3.009   0.004   4.242
   88        1.239   2.953   0.006   4.198
   89        1.233   2.994   0.005   4.232
   90        1.229   2.980   0.004   4.214
   91        1.231   3.009   0.005   4.245
   92        1.242   2.977   0.006   4.225
   93        1.230   3.008   0.005   4.243
   94        1.238   2.969   0.005   4.211
   95        1.230   2.989   0.005   4.224
   96        1.245   2.980   0.010   4.235
   97        1.244   2.950   0.011   4.205
   98        1.246   2.958   0.011   4.215
   99        1.244   2.953   0.010   4.207
  100        1.242   2.953   0.010   4.205
  101        1.249   2.946   0.014   4.208
  102        0.138   0.006   0.000   0.145
  103        0.153   0.006   0.000   0.159
  104        0.139   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   0.153
  111        0.148   0.006   0.000   0.154
  112        0.153   0.006   0.000   0.159
  113        0.148   0.006   0.000   0.154
  114        0.150   0.006   0.000   0.156
  115        0.152   0.006   0.000   0.158
  116        0.146   0.005   0.000   0.151
  117        0.144   0.005   0.000   0.150
--------------------------------------------------
tot         108.08  239.21   16.07  363.37
 

 total amount of memory used by VASP MPI-rank0   426138. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12072. 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):     1109.296
                            User time (sec):      905.317
                          System time (sec):      203.978
                         Elapsed time (sec):     1109.682
  
                   Maximum memory used (kb):      947660.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       341772
                          Major page faults:            0
                 Voluntary context switches:        26471