iterations/neb0_image05_iter70_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  22:18:02
 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  0.088  0.608-  55 1.63  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  0.617-  39 1.61  94 1.63  51 1.65  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  59 1.63  88 1.63
  13  0.357  0.871  0.228-  58 1.62  56 1.63  54 1.63  50 1.63
  14  0.344  0.839  0.539-  51 1.61  55 1.61  57 1.62  59 1.64
  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 1.65  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  74 1.63  68 1.63
  20  0.844  0.347  0.229-  71 1.62  73 1.62  65 1.62  69 1.62
  21  0.836  0.354  0.536-  72 1.58  70 1.61  74 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  0.816  0.658  0.653-  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  0.856  0.545-  82 1.64  90 1.64  88 1.69  86 1.72
  29  0.965  0.388  0.651-  98 1.62  70 1.63  62 1.66  47 1.67
  30  0.538  0.225  0.651-  95 1.61  78 1.63  96 1.66  76 1.69
  31  0.568  0.518  0.706-  95 1.66  92 1.68 100 1.68  94 1.72 101 2.07
  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  0.195  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 0.97   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  0.382  0.688  0.563-  14 1.61  10 1.65
  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-  14 1.61   3 1.63
  56  0.474  0.811  0.186-  13 1.63  25 1.63
  57  0.437  0.872  0.484-  14 1.62  26 1.62
  58  0.231  0.936  0.192-  13 1.62  11 1.63
  59  0.184  0.862  0.519-  12 1.63  14 1.64
  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 1.66  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 1.65
  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  0.438  0.514-  21 1.61  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 1.69
  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 1.64  24 1.67
  83  0.652  0.737  0.108- 109 0.97  25 1.66
  84  0.646  0.832  0.411-  26 1.62  22 1.62
  85  0.887  0.946  0.282-  16 1.62  27 1.63
  86  0.881  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  0.350  0.695-  30 1.61  31 1.66
  96  0.539  0.270  0.583- 110 0.98  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  0.179  0.651  0.631- 114 0.97  10 1.65
 100  0.675  0.521  0.762- 115 0.97  31 1.68
 101  0.439  0.582  0.771- 116 0.99 117 1.00  31 2.07
 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 0.98
 111  0.079  0.015  0.619-  45 0.97
 112  0.773  0.860  0.695-  97 0.97
 113  0.149  0.271  0.674-  98 0.98
 114  0.128  0.610  0.663-  99 0.97
 115  0.773  0.528  0.755- 100 0.97
 116  0.503  0.627  0.798- 101 0.99
 117  0.384  0.648  0.748- 101 1.00
 
  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
     0.301167790  0.087603120  0.608191690
     0.097837850  0.396884080  0.149675610
     0.090833690  0.381338180  0.462566510
     0.348877110  0.370226080  0.228628800
     0.342811510  0.345414210  0.536262570
     0.126263950  0.630565070  0.381973250
     0.377020630  0.623635060  0.306661370
     0.333644260  0.591181180  0.616567760
     0.110924510  0.895398760  0.146582620
     0.085695800  0.875370290  0.463563250
     0.357028540  0.871129810  0.228494140
     0.344276100  0.838771820  0.539242510
     0.622203930  0.172576020  0.386729050
     0.866874770  0.098288940  0.308200490
     0.810474300  0.124952140  0.617933280
     0.594074430  0.368386390  0.148537670
     0.597427490  0.424065810  0.460984870
     0.844310140  0.346934370  0.229486500
     0.836353900  0.354231440  0.536305230
     0.629582630  0.678201850  0.385145050
     0.873272220  0.604005720  0.305074550
     0.816260670  0.658137100  0.652529160
     0.601381020  0.868912000  0.147600060
     0.587447680  0.924258020  0.463225340
     0.854407730  0.849685990  0.226434890
     0.838626930  0.856190610  0.545438150
     0.964613360  0.388204270  0.650984500
     0.537651010  0.224634150  0.650950120
     0.567811450  0.517944760  0.706057220
     0.068880470  0.016597420  0.103352750
     0.078795040  0.030116140  0.438489050
     0.298766660  0.242137380  0.268415090
     0.300311910  0.184614400  0.551236580
     0.151710360  0.270056660  0.107601940
     0.153480100  0.277950270  0.414990090
     0.415466680  0.490956790  0.267892510
     0.353361040  0.435251430  0.594702130
     0.462478430  0.310303500  0.184092420
     0.445737650  0.376314110  0.480661710
     0.220011690  0.436887430  0.194407420
     0.195328780  0.406260320  0.513601780
     0.264636230  0.071637870  0.356300840
     0.149626270  0.070729810  0.636821850
     0.011309780  0.146078830  0.336132900
     0.896519270  0.232114970  0.658793400
     0.048084850  0.521716000  0.109715960
     0.068196260  0.528471950  0.431273550
     0.305619540  0.743536570  0.268238630
     0.381604690  0.688017270  0.562555940
     0.163098530  0.763997970  0.106660480
     0.141341520  0.779670260  0.412131620
     0.419051070  0.993628100  0.268306190
     0.374231000  0.943057230  0.591288050
     0.473896150  0.810783380  0.185600020
     0.437137360  0.871621810  0.483644420
     0.230817350  0.936363140  0.192178080
     0.184426390  0.861735670  0.519448900
     0.274380060  0.578750610  0.358428320
     0.026026410  0.643688400  0.326992240
     0.923246230  0.538680300  0.679901140
     0.555269620  0.989196100  0.104521440
     0.572846940  0.081643320  0.441507980
     0.814734990  0.196299270  0.256496980
     0.782880180  0.202546180  0.556619200
     0.647796590  0.238209030  0.108284560
     0.656113790  0.326076100  0.410219240
     0.876381810  0.446273250  0.283566260
     0.921188210  0.429787970  0.585948310
     0.972420920  0.330706880  0.185903040
     0.943760340  0.327880310  0.487133410
     0.713569880  0.406696550  0.194557140
     0.703650020  0.437535930  0.514336390
     0.756106810  0.098888730  0.359836870
     0.664924560  0.107660090  0.652848830
     0.505562790  0.187344010  0.337930610
     0.390337210  0.150672940  0.661623500
     0.551502030  0.490389150  0.105728730
     0.585170850  0.580413760  0.438077880
     0.823459700  0.697077910  0.251438030
     0.834902380  0.719734720  0.586393040
     0.651912480  0.737256710  0.107520710
     0.645745510  0.832111690  0.410940420
     0.886870190  0.946000990  0.281582690
     0.880723060  0.979636420  0.595006530
     0.982408670  0.836009010  0.182875660
     0.933956330  0.829988440  0.486017190
     0.724076780  0.910925840  0.191642820
     0.690511990  0.906859980  0.519229180
     0.773522520  0.623413830  0.359786520
     0.669724830  0.582954060  0.655084730
     0.517488120  0.682834440  0.334225970
     0.430229740  0.597043100  0.673453710
     0.551165450  0.350286830  0.695103190
     0.538900250  0.270108040  0.582630140
     0.833988250  0.782544300  0.699558660
     0.120912490  0.367861900  0.673242960
     0.179005490  0.650590710  0.631031320
     0.674863050  0.521346900  0.762494970
     0.438607670  0.581832640  0.771108680
     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
     0.612719130  0.226690010  0.560564850
     0.078974300  0.014752970  0.618988100
     0.772514760  0.860451540  0.695124620
     0.148520740  0.271268970  0.673931070
     0.128185420  0.610217370  0.662649040
     0.773178850  0.528457000  0.755436480
     0.502590660  0.626688740  0.797852040
     0.383645080  0.647561280  0.747896930

  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
   0.30116779  0.08760312  0.60819169
   0.09783785  0.39688408  0.14967561
   0.09083369  0.38133818  0.46256651
   0.34887711  0.37022608  0.22862880
   0.34281151  0.34541421  0.53626257
   0.12626395  0.63056507  0.38197325
   0.37702063  0.62363506  0.30666137
   0.33364426  0.59118118  0.61656776
   0.11092451  0.89539876  0.14658262
   0.08569580  0.87537029  0.46356325
   0.35702854  0.87112981  0.22849414
   0.34427610  0.83877182  0.53924251
   0.62220393  0.17257602  0.38672905
   0.86687477  0.09828894  0.30820049
   0.81047430  0.12495214  0.61793328
   0.59407443  0.36838639  0.14853767
   0.59742749  0.42406581  0.46098487
   0.84431014  0.34693437  0.22948650
   0.83635390  0.35423144  0.53630523
   0.62958263  0.67820185  0.38514505
   0.87327222  0.60400572  0.30507455
   0.81626067  0.65813710  0.65252916
   0.60138102  0.86891200  0.14760006
   0.58744768  0.92425802  0.46322534
   0.85440773  0.84968599  0.22643489
   0.83862693  0.85619061  0.54543815
   0.96461336  0.38820427  0.65098450
   0.53765101  0.22463415  0.65095012
   0.56781145  0.51794476  0.70605722
   0.06888047  0.01659742  0.10335275
   0.07879504  0.03011614  0.43848905
   0.29876666  0.24213738  0.26841509
   0.30031191  0.18461440  0.55123658
   0.15171036  0.27005666  0.10760194
   0.15348010  0.27795027  0.41499009
   0.41546668  0.49095679  0.26789251
   0.35336104  0.43525143  0.59470213
   0.46247843  0.31030350  0.18409242
   0.44573765  0.37631411  0.48066171
   0.22001169  0.43688743  0.19440742
   0.19532878  0.40626032  0.51360178
   0.26463623  0.07163787  0.35630084
   0.14962627  0.07072981  0.63682185
   0.01130978  0.14607883  0.33613290
   0.89651927  0.23211497  0.65879340
   0.04808485  0.52171600  0.10971596
   0.06819626  0.52847195  0.43127355
   0.30561954  0.74353657  0.26823863
   0.38160469  0.68801727  0.56255594
   0.16309853  0.76399797  0.10666048
   0.14134152  0.77967026  0.41213162
   0.41905107  0.99362810  0.26830619
   0.37423100  0.94305723  0.59128805
   0.47389615  0.81078338  0.18560002
   0.43713736  0.87162181  0.48364442
   0.23081735  0.93636314  0.19217808
   0.18442639  0.86173567  0.51944890
   0.27438006  0.57875061  0.35842832
   0.02602641  0.64368840  0.32699224
   0.92324623  0.53868030  0.67990114
   0.55526962  0.98919610  0.10452144
   0.57284694  0.08164332  0.44150798
   0.81473499  0.19629927  0.25649698
   0.78288018  0.20254618  0.55661920
   0.64779659  0.23820903  0.10828456
   0.65611379  0.32607610  0.41021924
   0.87638181  0.44627325  0.28356626
   0.92118821  0.42978797  0.58594831
   0.97242092  0.33070688  0.18590304
   0.94376034  0.32788031  0.48713341
   0.71356988  0.40669655  0.19455714
   0.70365002  0.43753593  0.51433639
   0.75610681  0.09888873  0.35983687
   0.66492456  0.10766009  0.65284883
   0.50556279  0.18734401  0.33793061
   0.39033721  0.15067294  0.66162350
   0.55150203  0.49038915  0.10572873
   0.58517085  0.58041376  0.43807788
   0.82345970  0.69707791  0.25143803
   0.83490238  0.71973472  0.58639304
   0.65191248  0.73725671  0.10752071
   0.64574551  0.83211169  0.41094042
   0.88687019  0.94600099  0.28158269
   0.88072306  0.97963642  0.59500653
   0.98240867  0.83600901  0.18287566
   0.93395633  0.82998844  0.48601719
   0.72407678  0.91092584  0.19164282
   0.69051199  0.90685998  0.51922918
   0.77352252  0.62341383  0.35978652
   0.66972483  0.58295406  0.65508473
   0.51748812  0.68283444  0.33422597
   0.43022974  0.59704310  0.67345371
   0.55116545  0.35028683  0.69510319
   0.53890025  0.27010804  0.58263014
   0.83398825  0.78254430  0.69955866
   0.12091249  0.36786190  0.67324296
   0.17900549  0.65059071  0.63103132
   0.67486305  0.52134690  0.76249497
   0.43860767  0.58183264  0.77110868
   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
   0.61271913  0.22669001  0.56056485
   0.07897430  0.01475297  0.61898810
   0.77251476  0.86045154  0.69512462
   0.14852074  0.27126897  0.67393107
   0.12818542  0.61021737  0.66264904
   0.77317885  0.52845700  0.75543648
   0.50259066  0.62668874  0.79785204
   0.38364508  0.64756128  0.74789693
 
 position of ions in cartesian coordinates  (Angst):
   1.22250913  1.26131072  9.04343871
   3.61638795  1.20185624  7.19583206
   2.93467532  0.85363283 14.24852029
   0.95336332  3.86736548  3.50655229
   0.88511254  3.71588125 10.83686017
   3.39957020  3.60760140  5.35624237
   3.34046505  3.36582659 12.56338789
   1.23035633  6.14442782  8.94874707
   3.67380967  6.07689959  7.18436444
   3.25113644  5.76065860 14.44475218
   1.08088392  8.72505205  3.43409071
   0.83504730  8.52988822 10.86021148
   3.47900034  8.48856763  5.35308759
   3.35473649  8.17326102 12.63320097
   6.06295420  1.68163596  9.06016443
   8.44710516  0.95775888  7.22042246
   7.89752093  1.21757364 14.47674315
   5.78885135  3.58967487  3.47989300
   5.82152464  4.13223295 10.79980602
   8.22722818  3.38063952  5.37633629
   8.14970003  3.45174451 12.56438731
   6.13485461  6.60861585  9.02305498
   8.50944396  5.88562502  7.14718893
   7.95390517  6.41309851 15.28724435
   5.86004910  8.46695658  3.45792697
   5.72427818  9.00626591 10.85229503
   8.32562233  8.27961219  5.30484414
   8.17184917  8.34299528 12.77835044
   9.39950126  3.78278663 15.25105655
   5.23904349  2.18890704 15.25025111
   5.53293647  5.04701948 16.54128261
   0.67119334  0.16173057  2.42131515
   0.76780408  0.29346131 10.27278115
   2.91127794  2.35946411  6.28834284
   2.92633535  1.79894179 12.91419420
   1.47831430  2.63151851  2.52086382
   1.49555921  2.70843637  9.72225503
   4.04844028  4.78404007  6.27610000
   3.44326305  4.24122921 13.93249120
   4.50653782  3.02369660  4.31285831
   4.34341030  3.66692511 11.26078873
   2.14386431  4.25717092  4.55451483
   1.90334614  3.95873056 12.03249815
   2.57870011  0.69806233  8.34730206
   1.45800626  0.68921390 14.91925852
   0.11020612  1.42343886  7.87481402
   8.73597065  2.26180254 15.43400096
   0.46855417  5.08376765  2.57039040
   0.66452618  5.14959979 10.10373872
   2.97805460  7.24525827  6.28420879
   3.71847821  6.70426044 13.17938054
   1.58928427  7.44464070  2.49880759
   1.37727700  7.59735651  9.65528771
   4.08336772  9.68223017  6.28579156
   3.64662662  9.18945143 13.85250722
   4.61779573  7.90053271  4.34817788
   4.25960632  8.49336184 11.33066671
   2.24915812  9.12422207  4.50228656
   1.79710976  8.39702812 12.16948261
   2.67364711  5.63953114  8.39714398
   0.25360967  6.27230575  7.66066956
   8.99640670  5.24907322 15.92850634
   5.41072486  9.63904334  2.44869485
   5.58200389  0.79555864 10.34350767
   7.93903846  1.91280290  6.00912917
   7.62863500  1.97367479 13.04029650
   6.31233727  2.32118502  2.53685602
   6.39338273  3.17738986  9.61048508
   8.53974480  4.34862936  6.64329960
   8.97635270  4.18799151 13.72740950
   9.47558062  3.22251366  4.35527693
   9.19630276  3.19497066 11.41240565
   6.95325325  3.96298133  4.55802242
   6.85659096  4.26349011 12.04970836
   7.36774671  0.96360343  8.43014304
   6.47923769  1.04907437 15.29473348
   4.92636561  1.82553998  7.91693019
   3.80357068  1.46820534 15.50030364
   5.37401226  4.77850880  2.47697885
   5.70209202  5.65573741 10.26314839
   8.02405482  6.79255022  5.89060971
   8.13555596  7.01332543 13.73782850
   6.35244382  7.18406530  2.51896079
   6.29235089  8.10836258  9.62738066
   8.64194693  9.21813637  6.59682915
   8.58204733  9.54589076 13.93962258
   9.57290445  8.14633932  4.28435244
   9.10076935  8.08767296 11.38625520
   7.05563585  8.87635288  4.48974666
   6.72856979  8.83673384 12.16433508
   7.53745096  6.07474385  8.42896346
   6.52601306  5.68049091 15.34711543
   5.04256984  6.65375729  7.83013907
   4.19229626  5.81777902 15.77745801
   5.37073252  3.41330696 16.28465510
   5.25121648  2.63201918 13.64967248
   8.12664838  7.62536207 16.38903643
   1.17820999  3.58456407 15.77252063
   1.74428678  6.33956407 14.78359983
   6.57608152  5.08017102 17.86348816
   4.27393349  5.66956343 18.06528740
   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
   5.97053127  2.20894000 13.13273393
   0.76955085  0.14375766 14.50145513
   7.52763103  8.38451515 16.28515716
   1.44723362  2.64333165 15.78864145
   1.24907975  5.94615332 15.52432966
   7.53410213  5.14945411 17.69812411
   4.89740422  6.10665562 18.69182228
   3.73836043  6.31004433 17.52148995
 


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


 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         1363 (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) : 0.4227017E+04  (-0.2387608E+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  =     46181.25181225
  -Hartree energ DENC   =    -76289.35848144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.21834346
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.00909819
  eigenvalues    EBANDS =     -1938.16348509
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4227.01720377 eV

  energy without entropy =     4227.00810558  energy(sigma->0) =     4227.01417104


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




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



 eigenvalue-minimisations  :  3375
 total energy-change (2. order) :-0.4655597E+04  (-0.4559167E+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  =     46181.25181225
  -Hartree energ DENC   =    -76289.35848144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.21834346
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02168919
  eigenvalues    EBANDS =     -6593.77324151
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -428.57996164 eV

  energy without entropy =     -428.60165083  energy(sigma->0) =     -428.58719137


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5139423E+03  (-0.5117108E+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  =     46181.25181225
  -Hartree energ DENC   =    -76289.35848144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.21834346
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.06480115
  eigenvalues    EBANDS =     -7107.75860556
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -942.52221374 eV

  energy without entropy =     -942.58701489  energy(sigma->0) =     -942.54381412


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.1229998E+02  (-0.1225389E+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  =     46181.25181225
  -Hartree energ DENC   =    -76289.35848144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.21834346
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.06959473
  eigenvalues    EBANDS =     -7120.06338410
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -954.82219869 eV

  energy without entropy =     -954.89179342  energy(sigma->0) =     -954.84539694


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




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



 eigenvalue-minimisations  :  3201
 total energy-change (2. order) :-0.4048285E+00  (-0.4043079E+00)
 number of electron     560.0000110 magnetization 
 augmentation part       51.8913602 magnetization 

 Broyden mixing:
  rms(total) = 0.81135E+01    rms(broyden)= 0.81079E+01
  rms(prec ) = 0.84258E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46181.25181225
  -Hartree energ DENC   =    -76289.35848144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.21834346
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.06829156
  eigenvalues    EBANDS =     -7120.46690946
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.22702722 eV

  energy without entropy =     -955.29531878  energy(sigma->0) =     -955.24979107


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) : 0.1080950E+03  (-0.4698695E+02)
 number of electron     560.0000098 magnetization 
 augmentation part       42.2594158 magnetization 

 Broyden mixing:
  rms(total) = 0.37474E+01    rms(broyden)= 0.37451E+01
  rms(prec ) = 0.37814E+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  =     46181.25181225
  -Hartree energ DENC   =    -77611.80449059
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.97072806
  PAW double counting   =     45838.25197007   -45441.58814794
  entropy T*S    EENTRO =         0.12935854
  eigenvalues    EBANDS =     -5750.06038705
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.13198566 eV

  energy without entropy =     -847.26134420  energy(sigma->0) =     -847.17510517


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




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



 eigenvalue-minimisations  :  3543
 total energy-change (2. order) : 0.4365939E+00  (-0.1481645E+01)
 number of electron     560.0000093 magnetization 
 augmentation part       41.5652855 magnetization 

 Broyden mixing:
  rms(total) = 0.14678E+01    rms(broyden)= 0.14675E+01
  rms(prec ) = 0.14982E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2742
  1.2742  1.2742

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46181.25181225
  -Hartree energ DENC   =    -77832.58803278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1811.12487922
  PAW double counting   =     65347.83821343   -64950.85702042
  entropy T*S    EENTRO =         0.07725068
  eigenvalues    EBANDS =     -5540.25966518
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.69539181 eV

  energy without entropy =     -846.77264249  energy(sigma->0) =     -846.72114204


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




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



 eigenvalue-minimisations  :  3408
 total energy-change (2. order) : 0.4335219E+00  (-0.1287652E+00)
 number of electron     560.0000094 magnetization 
 augmentation part       41.7789819 magnetization 

 Broyden mixing:
  rms(total) = 0.62015E+00    rms(broyden)= 0.62010E+00
  rms(prec ) = 0.63919E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4678
  1.0524  1.0524  2.2986

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46181.25181225
  -Hartree energ DENC   =    -77944.37867712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1814.98768686
  PAW double counting   =     75244.03303471   -74847.06673595
  entropy T*S    EENTRO =         0.05492082
  eigenvalues    EBANDS =     -5431.86108250
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.26186994 eV

  energy without entropy =     -846.31679076  energy(sigma->0) =     -846.28017688


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) : 0.9708984E-01  (-0.6140321E-01)
 number of electron     560.0000092 magnetization 
 augmentation part       41.7340890 magnetization 

 Broyden mixing:
  rms(total) = 0.14227E+00    rms(broyden)= 0.14197E+00
  rms(prec ) = 0.15988E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4119
  2.4484  1.1398  1.1398  0.9197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46181.25181225
  -Hartree energ DENC   =    -78067.69183636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.08975122
  PAW double counting   =     82377.28831756   -81980.82068173
  entropy T*S    EENTRO =         0.09498769
  eigenvalues    EBANDS =     -5313.09430172
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.16478010 eV

  energy without entropy =     -846.25976778  energy(sigma->0) =     -846.19644266


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




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



 eigenvalue-minimisations  :  3552
 total energy-change (2. order) : 0.2338009E-01  (-0.2388210E-01)
 number of electron     560.0000094 magnetization 
 augmentation part       41.6839566 magnetization 

 Broyden mixing:
  rms(total) = 0.11465E+00    rms(broyden)= 0.11416E+00
  rms(prec ) = 0.13303E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2638
  2.5323  1.2645  1.0882  0.7695  0.6646

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46181.25181225
  -Hartree energ DENC   =    -78100.23057380
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.27038624
  PAW double counting   =     82791.18589977   -82394.77537156
  entropy T*S    EENTRO =         0.12037997
  eigenvalues    EBANDS =     -5281.68110387
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.14140001 eV

  energy without entropy =     -846.26177998  energy(sigma->0) =     -846.18152667


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




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



 eigenvalue-minimisations  :  3426
 total energy-change (2. order) : 0.1228875E-01  (-0.1028909E-01)
 number of electron     560.0000093 magnetization 
 augmentation part       41.6824022 magnetization 

 Broyden mixing:
  rms(total) = 0.97442E-01    rms(broyden)= 0.96880E-01
  rms(prec ) = 0.11794E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1380
  2.5204  1.4575  0.9779  0.9779  0.4472  0.4472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46181.25181225
  -Hartree energ DENC   =    -78117.71447659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.55126846
  PAW double counting   =     82861.83490669   -82465.39352435
  entropy T*S    EENTRO =         0.13130055
  eigenvalues    EBANDS =     -5264.50756928
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.12911126 eV

  energy without entropy =     -846.26041182  energy(sigma->0) =     -846.17287812


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




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



 eigenvalue-minimisations  :  3597
 total energy-change (2. order) : 0.8609201E-02  (-0.1712153E-02)
 number of electron     560.0000093 magnetization 
 augmentation part       41.6792523 magnetization 

 Broyden mixing:
  rms(total) = 0.73419E-01    rms(broyden)= 0.72857E-01
  rms(prec ) = 0.86276E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1000
  2.5552  1.6502  0.9577  0.8883  0.7163  0.7163  0.2158

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46181.25181225
  -Hartree energ DENC   =    -78124.08537328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.61078537
  PAW double counting   =     82694.12749387   -82297.65877045
  entropy T*S    EENTRO =         0.13305510
  eigenvalues    EBANDS =     -5258.21667591
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.12050206 eV

  energy without entropy =     -846.25355716  energy(sigma->0) =     -846.16485376


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




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



 eigenvalue-minimisations  :  3480
 total energy-change (2. order) : 0.6903155E-02  (-0.2347378E-02)
 number of electron     560.0000092 magnetization 
 augmentation part       41.6791622 magnetization 

 Broyden mixing:
  rms(total) = 0.42992E-01    rms(broyden)= 0.42880E-01
  rms(prec ) = 0.53088E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1141
  2.5851  2.1368  0.9920  0.9920  0.7560  0.7560  0.4461  0.2490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46181.25181225
  -Hartree energ DENC   =    -78136.61679678
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.71423420
  PAW double counting   =     82530.87741138   -82134.36156801
  entropy T*S    EENTRO =         0.13644107
  eigenvalues    EBANDS =     -5245.83230401
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.11359891 eV

  energy without entropy =     -846.25003998  energy(sigma->0) =     -846.15907927


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




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



 eigenvalue-minimisations  :  3354
 total energy-change (2. order) : 0.4178959E-02  (-0.1329459E-02)
 number of electron     560.0000093 magnetization 
 augmentation part       41.6818479 magnetization 

 Broyden mixing:
  rms(total) = 0.35777E-01    rms(broyden)= 0.35672E-01
  rms(prec ) = 0.48047E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1443
  2.5432  2.5432  0.9838  0.9838  1.0261  1.0261  0.4829  0.4829  0.2263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46181.25181225
  -Hartree energ DENC   =    -78150.66845149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.79327243
  PAW double counting   =     82303.70880641   -81907.13776357
  entropy T*S    EENTRO =         0.13983770
  eigenvalues    EBANDS =     -5231.91410468
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.10941995 eV

  energy without entropy =     -846.24925765  energy(sigma->0) =     -846.15603251


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




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



 eigenvalue-minimisations  :  3048
 total energy-change (2. order) : 0.1995705E-02  (-0.6318062E-03)
 number of electron     560.0000092 magnetization 
 augmentation part       41.6830881 magnetization 

 Broyden mixing:
  rms(total) = 0.27763E-01    rms(broyden)= 0.27721E-01
  rms(prec ) = 0.36126E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1429
  2.7287  2.5289  0.9942  0.9942  1.0875  1.0875  0.8456  0.4669  0.4669  0.2287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46181.25181225
  -Hartree energ DENC   =    -78164.39953703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.84838039
  PAW double counting   =     82163.39686535   -81766.79337288
  entropy T*S    EENTRO =         0.14261437
  eigenvalues    EBANDS =     -5218.27135769
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.10742424 eV

  energy without entropy =     -846.25003861  energy(sigma->0) =     -846.15496237


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.1675624E-03  (-0.5184483E-03)
 number of electron     560.0000093 magnetization 
 augmentation part       41.6839550 magnetization 

 Broyden mixing:
  rms(total) = 0.13882E-01    rms(broyden)= 0.13778E-01
  rms(prec ) = 0.20494E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1331
  2.9317  2.5386  1.1459  1.1459  1.0467  1.0467  0.7806  0.6880  0.4562  0.4562
  0.2282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46181.25181225
  -Hartree energ DENC   =    -78173.14414005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.88475943
  PAW double counting   =     82152.79259693   -81756.17878147
  entropy T*S    EENTRO =         0.14298247
  eigenvalues    EBANDS =     -5209.57399235
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.10759181 eV

  energy without entropy =     -846.25057427  energy(sigma->0) =     -846.15525263


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) :-0.1654218E-02  (-0.1532238E-03)
 number of electron     560.0000093 magnetization 
 augmentation part       41.6834025 magnetization 

 Broyden mixing:
  rms(total) = 0.97145E-02    rms(broyden)= 0.96925E-02
  rms(prec ) = 0.14696E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1770
  3.1276  2.5586  1.4818  1.1587  1.1587  1.1196  0.8902  0.8902  0.5850  0.4628
  0.4628  0.2283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46181.25181225
  -Hartree energ DENC   =    -78182.19434504
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.92022445
  PAW double counting   =     82149.11690114   -81752.49583290
  entropy T*S    EENTRO =         0.14435379
  eigenvalues    EBANDS =     -5200.56953071
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.10924602 eV

  energy without entropy =     -846.25359982  energy(sigma->0) =     -846.15736395


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.3256959E-02  (-0.1239293E-03)
 number of electron     560.0000092 magnetization 
 augmentation part       41.6824303 magnetization 

 Broyden mixing:
  rms(total) = 0.65344E-02    rms(broyden)= 0.64992E-02
  rms(prec ) = 0.95706E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2579
  3.8307  2.5736  2.4181  1.0669  1.0669  1.0231  1.0231  0.8411  0.8411  0.4632
  0.4632  0.5138  0.2283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46181.25181225
  -Hartree energ DENC   =    -78191.51622820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.94874057
  PAW double counting   =     82177.14637549   -81780.52439724
  entropy T*S    EENTRO =         0.14530826
  eigenvalues    EBANDS =     -5191.28128510
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.11250298 eV

  energy without entropy =     -846.25781124  energy(sigma->0) =     -846.16093907


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




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



 eigenvalue-minimisations  :  3075
 total energy-change (2. order) :-0.3413428E-02  (-0.1025992E-03)
 number of electron     560.0000093 magnetization 
 augmentation part       41.6821036 magnetization 

 Broyden mixing:
  rms(total) = 0.83726E-02    rms(broyden)= 0.83204E-02
  rms(prec ) = 0.10328E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2986
  4.5701  2.6284  2.4458  1.1399  1.1399  1.0412  1.0412  0.9219  0.9219  0.6596
  0.2283  0.4596  0.4596  0.5235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46181.25181225
  -Hartree energ DENC   =    -78198.68443368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.96566168
  PAW double counting   =     82213.75077555   -81817.13023547
  entropy T*S    EENTRO =         0.14598127
  eigenvalues    EBANDS =     -5184.13264901
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.11591641 eV

  energy without entropy =     -846.26189768  energy(sigma->0) =     -846.16457683


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.1801905E-02  (-0.4280697E-04)
 number of electron     560.0000092 magnetization 
 augmentation part       41.6821543 magnetization 

 Broyden mixing:
  rms(total) = 0.46174E-02    rms(broyden)= 0.46058E-02
  rms(prec ) = 0.54596E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3160
  5.1215  2.7321  2.4644  1.2199  1.2199  1.0886  1.0886  0.9146  0.9146  0.7441
  0.2283  0.4620  0.4620  0.5395  0.5395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46181.25181225
  -Hartree energ DENC   =    -78202.21256128
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.97016167
  PAW double counting   =     82216.31781912   -81819.69782288
  entropy T*S    EENTRO =         0.14640296
  eigenvalues    EBANDS =     -5180.61070115
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.11771832 eV

  energy without entropy =     -846.26412128  energy(sigma->0) =     -846.16651930


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




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



 eigenvalue-minimisations  :  3093
 total energy-change (2. order) :-0.1161406E-02  (-0.1497269E-04)
 number of electron     560.0000092 magnetization 
 augmentation part       41.6821378 magnetization 

 Broyden mixing:
  rms(total) = 0.26128E-02    rms(broyden)= 0.25936E-02
  rms(prec ) = 0.31635E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3337
  5.4182  2.7682  2.4650  1.5934  1.1202  1.1202  1.0540  1.0540  0.8512  0.8512
  0.6811  0.6811  0.2283  0.4611  0.4611  0.5306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46181.25181225
  -Hartree energ DENC   =    -78203.81096266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.97026060
  PAW double counting   =     82220.03268507   -81823.41476231
  entropy T*S    EENTRO =         0.14629535
  eigenvalues    EBANDS =     -5179.01137901
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.11887972 eV

  energy without entropy =     -846.26517507  energy(sigma->0) =     -846.16764484


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




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



 eigenvalue-minimisations  :  2706
 total energy-change (2. order) :-0.6424406E-03  (-0.5867029E-05)
 number of electron     560.0000092 magnetization 
 augmentation part       41.6818288 magnetization 

 Broyden mixing:
  rms(total) = 0.22632E-02    rms(broyden)= 0.22523E-02
  rms(prec ) = 0.28112E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4242
  6.3110  2.9117  2.4701  2.1958  1.1648  1.1648  1.0817  1.0817  0.9852  0.9852
  0.7472  0.7472  0.2283  0.6614  0.4615  0.4615  0.5532

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46181.25181225
  -Hartree energ DENC   =    -78204.54036681
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.97210851
  PAW double counting   =     82221.88178572   -81825.26502681
  entropy T*S    EENTRO =         0.14602389
  eigenvalues    EBANDS =     -5178.28302991
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.11952216 eV

  energy without entropy =     -846.26554606  energy(sigma->0) =     -846.16819679


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




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



 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.5588139E-03  (-0.5161989E-05)
 number of electron     560.0000092 magnetization 
 augmentation part       41.6820470 magnetization 

 Broyden mixing:
  rms(total) = 0.15767E-02    rms(broyden)= 0.15703E-02
  rms(prec ) = 0.18317E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4391
  6.6934  3.0173  2.5058  2.5058  1.1590  1.1590  1.1118  1.1118  0.9172  0.9172
  0.8805  0.8805  0.2283  0.6693  0.6693  0.4617  0.4617  0.5553

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46181.25181225
  -Hartree energ DENC   =    -78205.17115318
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.97106973
  PAW double counting   =     82222.93369570   -81826.31716538
  entropy T*S    EENTRO =         0.14568252
  eigenvalues    EBANDS =     -5177.65119360
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.12008098 eV

  energy without entropy =     -846.26576349  energy(sigma->0) =     -846.16864182


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




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



 eigenvalue-minimisations  :  2238
 total energy-change (2. order) :-0.1648016E-03  (-0.2696755E-05)
 number of electron     560.0000092 magnetization 
 augmentation part       41.6820395 magnetization 

 Broyden mixing:
  rms(total) = 0.89094E-03    rms(broyden)= 0.88457E-03
  rms(prec ) = 0.10255E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4400
  6.9811  3.0381  2.4785  2.4785  1.3177  1.3177  1.0113  1.0113  1.0561  1.0561
  0.9707  0.9707  0.2283  0.4616  0.4616  0.6974  0.6974  0.5627  0.5627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46181.25181225
  -Hartree energ DENC   =    -78205.37735473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.97119104
  PAW double counting   =     82222.52196109   -81825.90543185
  entropy T*S    EENTRO =         0.14560701
  eigenvalues    EBANDS =     -5177.44520159
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.12024578 eV

  energy without entropy =     -846.26585279  energy(sigma->0) =     -846.16878145


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




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



 eigenvalue-minimisations  :  1977
 total energy-change (2. order) :-0.6805290E-04  (-0.7835491E-06)
 number of electron     560.0000092 magnetization 
 augmentation part       41.6819760 magnetization 

 Broyden mixing:
  rms(total) = 0.73308E-03    rms(broyden)= 0.73128E-03
  rms(prec ) = 0.91414E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4603
  7.1938  3.2116  2.5194  2.5194  1.5083  1.5083  1.1626  1.1626  1.0357  1.0357
  0.9096  0.9096  0.2283  0.7906  0.7906  0.4616  0.4616  0.6238  0.6238  0.5483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46181.25181225
  -Hartree energ DENC   =    -78205.49127146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.97185141
  PAW double counting   =     82221.92919774   -81825.31274115
  entropy T*S    EENTRO =         0.14559033
  eigenvalues    EBANDS =     -5177.33192394
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.12031383 eV

  energy without entropy =     -846.26590416  energy(sigma->0) =     -846.16884394


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




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



 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.6949433E-04  (-0.4265735E-06)
 number of electron     560.0000092 magnetization 
 augmentation part       41.6819852 magnetization 

 Broyden mixing:
  rms(total) = 0.53493E-03    rms(broyden)= 0.53332E-03
  rms(prec ) = 0.64283E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5145
  7.7354  3.7765  2.7298  2.5085  1.9377  1.3835  1.1544  1.1544  1.0434  1.0434
  0.9165  0.9165  0.9470  0.2283  0.7860  0.7860  0.4616  0.4616  0.6409  0.6409
  0.5521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46181.25181225
  -Hartree energ DENC   =    -78205.54672091
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.97195950
  PAW double counting   =     82221.34382323   -81824.72736232
  entropy T*S    EENTRO =         0.14546933
  eigenvalues    EBANDS =     -5177.27653539
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.12038333 eV

  energy without entropy =     -846.26585265  energy(sigma->0) =     -846.16887310


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




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



 eigenvalue-minimisations  :  2013
 total energy-change (2. order) :-0.4241100E-04  (-0.4806146E-06)
 number of electron     560.0000092 magnetization 
 augmentation part       41.6820108 magnetization 

 Broyden mixing:
  rms(total) = 0.25911E-03    rms(broyden)= 0.25495E-03
  rms(prec ) = 0.32777E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5383
  7.9202  4.1803  2.6954  2.5841  2.2195  1.1802  1.1802  1.2600  1.1202  1.1202
  0.9212  0.9212  0.9222  0.9222  0.9368  0.2283  0.7703  0.4616  0.4616  0.6421
  0.6421  0.5522

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46181.25181225
  -Hartree energ DENC   =    -78205.62504719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.97201800
  PAW double counting   =     82221.17088160   -81824.55429397
  entropy T*S    EENTRO =         0.14531306
  eigenvalues    EBANDS =     -5177.19828048
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.12042574 eV

  energy without entropy =     -846.26573879  energy(sigma->0) =     -846.16886342


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




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



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.8581454E-05  (-0.3386076E-06)
 number of electron     560.0000092 magnetization 
 augmentation part       41.6820108 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46181.25181225
  -Hartree energ DENC   =    -78205.66285189
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.97195119
  PAW double counting   =     82221.10036794   -81824.48369204
  entropy T*S    EENTRO =         0.14521256
  eigenvalues    EBANDS =     -5177.16040531
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.12043432 eV

  energy without entropy =     -846.26564687  energy(sigma->0) =     -846.16883850


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




 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 -90.0316       2 -90.0386       3 -90.1272       4 -89.8409       5 -89.8421
       6 -90.0259       7 -90.2440       8 -89.9404       9 -89.9793      10 -89.8843
      11 -89.8411      12 -90.1467      13 -90.0218      14 -90.0348      15 -90.1550
      16 -90.0008      17 -90.9948      18 -89.8443      19 -90.1108      20 -89.9956
      21 -90.2540      22 -89.9280      23 -89.9133      24 -90.4252      25 -89.8453
      26 -90.2607      27 -90.0035      28 -90.9983      29 -90.6848      30 -90.4680
      31 -90.5958      32 -75.3945      33 -76.0476      34 -75.9102      35 -75.9753
      36 -76.3947      37 -75.8700      38 -75.8988      39 -75.7101      40 -75.9048
      41 -76.0355      42 -75.9273      43 -75.6008      44 -75.9045      45 -76.2363
      46 -75.8832      47 -76.6289      48 -75.3726      49 -75.8094      50 -75.8558
      51 -75.9343      52 -76.3837      53 -75.9459      54 -75.9204      55 -76.1046
      56 -75.9094      57 -76.0187      58 -75.9214      59 -76.0722      60 -75.8470
      61 -75.8178      62 -76.4579      63 -75.3841      64 -76.2076      65 -75.8735
      66 -76.7154      67 -76.4266      68 -76.1345      69 -75.8705      70 -76.4627
      71 -75.9253      72 -76.1342      73 -75.9188      74 -76.2495      75 -75.9477
      76 -76.5266      77 -75.9953      78 -76.1952      79 -75.3779      80 -75.7862
      81 -75.8453      82 -76.3084      83 -76.4313      84 -75.9096      85 -75.9003
      86 -76.6968      87 -75.9304      88 -76.2406      89 -75.9282      90 -76.1713
      91 -75.8654      92 -75.7800      93 -75.8774      94 -75.7938      95 -76.1860
      96 -76.3209      97 -76.1529      98 -76.3113      99 -75.8998     100 -75.5439
     101 -77.7724     102 -38.8780     103 -40.6295     104 -38.8887     105 -40.6138
     106 -38.8609     107 -40.6545     108 -38.8755     109 -40.6617     110 -40.2671
     111 -40.2710     112 -40.4580     113 -40.1885     114 -40.0202     115 -39.8443
     116 -41.0917     117 -40.8816
 
 
 
 E-fermi :  -2.2216     XC(G=0):  -6.1289     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4307      2.00000
      2     -22.2174      2.00000
      3     -21.6669      2.00000
      4     -21.5997      2.00000
      5     -21.4814      2.00000
      6     -21.4388      2.00000
      7     -21.3439      2.00000
      8     -21.2943      2.00000
      9     -21.2672      2.00000
     10     -21.2386      2.00000
     11     -21.2020      2.00000
     12     -21.1878      2.00000
     13     -21.1742      2.00000
     14     -21.1545      2.00000
     15     -21.0331      2.00000
     16     -20.9719      2.00000
     17     -20.9226      2.00000
     18     -20.8750      2.00000
     19     -20.8267      2.00000
     20     -20.7370      2.00000
     21     -20.6929      2.00000
     22     -20.6864      2.00000
     23     -20.6828      2.00000
     24     -20.6718      2.00000
     25     -20.6052      2.00000
     26     -20.5512      2.00000
     27     -20.4942      2.00000
     28     -20.4195      2.00000
     29     -20.3476      2.00000
     30     -20.3007      2.00000
     31     -20.2580      2.00000
     32     -20.2287      2.00000
     33     -20.2108      2.00000
     34     -20.1962      2.00000
     35     -20.1679      2.00000
     36     -20.0969      2.00000
     37     -20.0669      2.00000
     38     -20.0362      2.00000
     39     -19.9887      2.00000
     40     -19.9728      2.00000
     41     -19.9526      2.00000
     42     -19.9169      2.00000
     43     -19.8777      2.00000
     44     -19.8452      2.00000
     45     -19.8033      2.00000
     46     -19.7764      2.00000
     47     -19.7639      2.00000
     48     -19.7522      2.00000
     49     -19.7305      2.00000
     50     -19.6589      2.00000
     51     -19.6438      2.00000
     52     -19.6293      2.00000
     53     -19.6257      2.00000
     54     -19.6064      2.00000
     55     -19.5883      2.00000
     56     -19.5859      2.00000
     57     -19.5803      2.00000
     58     -19.5620      2.00000
     59     -19.5597      2.00000
     60     -19.5543      2.00000
     61     -19.5507      2.00000
     62     -19.5374      2.00000
     63     -19.5319      2.00000
     64     -19.5059      2.00000
     65     -19.4969      2.00000
     66     -19.4841      2.00000
     67     -19.4677      2.00000
     68     -19.4656      2.00000
     69     -19.3887      2.00000
     70     -19.2153      2.00000
     71     -11.4620      2.00000
     72     -11.0747      2.00000
     73     -10.9727      2.00000
     74     -10.8161      2.00000
     75     -10.6854      2.00000
     76     -10.6596      2.00000
     77     -10.6481      2.00000
     78     -10.6125      2.00000
     79     -10.5764      2.00000
     80     -10.5393      2.00000
     81     -10.4048      2.00000
     82     -10.2911      2.00000
     83      -9.8878      2.00000
     84      -9.8727      2.00000
     85      -9.8543      2.00000
     86      -9.7833      2.00000
     87      -9.6966      2.00000
     88      -9.6688      2.00000
     89      -9.6296      2.00000
     90      -9.6002      2.00000
     91      -9.5127      2.00000
     92      -9.4773      2.00000
     93      -9.2996      2.00000
     94      -8.9229      2.00000
     95      -8.8732      2.00000
     96      -8.8204      2.00000
     97      -8.7194      2.00000
     98      -8.7060      2.00000
     99      -8.6551      2.00000
    100      -8.5796      2.00000
    101      -8.5229      2.00000
    102      -8.4801      2.00000
    103      -8.4318      2.00000
    104      -8.3429      2.00000
    105      -8.3234      2.00000
    106      -8.2472      2.00000
    107      -8.1878      2.00000
    108      -8.0935      2.00000
    109      -8.0451      2.00000
    110      -7.9449      2.00000
    111      -7.9385      2.00000
    112      -7.9109      2.00000
    113      -7.8706      2.00000
    114      -7.8475      2.00000
    115      -7.7993      2.00000
    116      -7.7886      2.00000
    117      -7.7386      2.00000
    118      -7.7305      2.00000
    119      -7.7040      2.00000
    120      -7.6754      2.00000
    121      -7.6569      2.00000
    122      -7.6217      2.00000
    123      -7.5833      2.00000
    124      -7.5718      2.00000
    125      -7.5272      2.00000
    126      -7.5122      2.00000
    127      -7.4675      2.00000
    128      -7.4527      2.00000
    129      -7.4247      2.00000
    130      -7.3934      2.00000
    131      -7.3431      2.00000
    132      -7.3065      2.00000
    133      -7.2683      2.00000
    134      -7.2565      2.00000
    135      -7.2389      2.00000
    136      -7.1543      2.00000
    137      -7.1429      2.00000
    138      -7.1020      2.00000
    139      -7.0203      2.00000
    140      -6.9573      2.00000
    141      -6.7776      2.00000
    142      -6.4063      2.00000
    143      -6.2645      2.00000
    144      -6.0566      2.00000
    145      -5.8136      2.00000
    146      -5.6617      2.00000
    147      -5.6194      2.00000
    148      -5.5844      2.00000
    149      -5.5164      2.00000
    150      -5.4742      2.00000
    151      -5.4389      2.00000
    152      -5.4092      2.00000
    153      -5.3473      2.00000
    154      -5.3126      2.00000
    155      -5.2803      2.00000
    156      -5.2594      2.00000
    157      -5.2495      2.00000
    158      -5.2271      2.00000
    159      -5.2182      2.00000
    160      -5.1880      2.00000
    161      -5.1629      2.00000
    162      -5.1546      2.00000
    163      -5.1119      2.00000
    164      -5.0838      2.00000
    165      -5.0681      2.00000
    166      -5.0426      2.00000
    167      -5.0241      2.00000
    168      -4.9909      2.00000
    169      -4.9531      2.00000
    170      -4.8977      2.00000
    171      -4.8796      2.00000
    172      -4.8477      2.00000
    173      -4.8181      2.00000
    174      -4.7979      2.00000
    175      -4.7880      2.00000
    176      -4.7567      2.00000
    177      -4.7434      2.00000
    178      -4.7311      2.00000
    179      -4.6828      2.00000
    180      -4.6443      2.00000
    181      -4.6380      2.00000
    182      -4.6153      2.00000
    183      -4.5857      2.00000
    184      -4.5828      2.00000
    185      -4.5617      2.00000
    186      -4.5158      2.00000
    187      -4.5016      2.00000
    188      -4.4706      2.00000
    189      -4.4658      2.00000
    190      -4.4585      2.00000
    191      -4.4468      2.00000
    192      -4.4383      2.00000
    193      -4.3886      2.00000
    194      -4.3684      2.00000
    195      -4.3457      2.00000
    196      -4.3220      2.00000
    197      -4.3195      2.00000
    198      -4.2908      2.00000
    199      -4.2537      2.00000
    200      -4.2387      2.00000
    201      -4.2126      2.00000
    202      -4.1963      2.00000
    203      -4.1716      2.00000
    204      -4.1277      2.00000
    205      -4.0881      2.00000
    206      -4.0808      2.00000
    207      -4.0613      2.00000
    208      -4.0430      2.00000
    209      -4.0326      2.00000
    210      -4.0178      2.00000
    211      -3.9860      2.00000
    212      -3.9614      2.00000
    213      -3.9533      2.00000
    214      -3.9396      2.00000
    215      -3.8963      2.00000
    216      -3.8500      2.00000
    217      -3.8175      2.00000
    218      -3.8087      2.00000
    219      -3.7808      2.00000
    220      -3.7490      2.00000
    221      -3.7293      2.00000
    222      -3.7154      2.00000
    223      -3.7011      2.00000
    224      -3.6784      2.00000
    225      -3.6674      2.00000
    226      -3.6243      2.00000
    227      -3.6009      2.00000
    228      -3.5756      2.00000
    229      -3.5478      2.00000
    230      -3.5311      2.00000
    231      -3.5222      2.00000
    232      -3.5103      2.00000
    233      -3.4857      2.00000
    234      -3.4819      2.00000
    235      -3.4719      2.00000
    236      -3.4170      2.00000
    237      -3.3867      2.00000
    238      -3.3496      2.00000
    239      -3.3360      2.00000
    240      -3.3212      2.00000
    241      -3.2908      2.00000
    242      -3.2869      2.00000
    243      -3.2717      2.00000
    244      -3.2399      2.00000
    245      -3.2143      2.00000
    246      -3.2052      2.00000
    247      -3.1732      2.00000
    248      -3.1470      2.00000
    249      -3.1381      2.00000
    250      -3.0982      2.00000
    251      -3.0803      2.00000
    252      -3.0681      2.00000
    253      -3.0456      2.00000
    254      -3.0431      2.00000
    255      -3.0034      2.00000
    256      -2.9740      2.00000
    257      -2.9280      2.00001
    258      -2.9196      2.00001
    259      -2.8844      2.00003
    260      -2.8782      2.00004
    261      -2.8628      2.00006
    262      -2.8543      2.00007
    263      -2.8171      2.00021
    264      -2.8014      2.00032
    265      -2.7745      2.00065
    266      -2.7644      2.00084
    267      -2.7149      2.00268
    268      -2.6646      2.00751
    269      -2.6450      2.01075
    270      -2.5815      2.02888
    271      -2.5756      2.03120
    272      -2.5191      2.05639
    273      -2.4857      2.06843
    274      -2.4689      2.07087
    275      -2.4553      2.06987
    276      -2.4144      2.04193
    277      -2.3758      1.96464
    278      -2.3554      1.89716
    279      -2.3173      1.71633
    280      -2.3136      1.69487
    281       2.6089     -0.00000
    282       3.1685      0.00000
    283       3.5082      0.00000
    284       3.9244      0.00000
    285       4.4130      0.00000
    286       4.4431      0.00000
    287       4.4744      0.00000
    288       4.5573      0.00000
    289       4.6503      0.00000
    290       4.8244      0.00000
    291       4.8675      0.00000
    292       5.0103      0.00000
    293       5.1557      0.00000
    294       5.1813      0.00000
    295       5.3496      0.00000
    296       5.3714      0.00000
    297       5.4136      0.00000
    298       5.4840      0.00000
    299       5.5244      0.00000
    300       5.5775      0.00000
    301       5.5900      0.00000
    302       5.6547      0.00000
    303       5.7359      0.00000
    304       5.8499      0.00000
    305       5.8561      0.00000
    306       5.9059      0.00000
    307       5.9535      0.00000
    308       5.9997      0.00000
    309       6.0972      0.00000
    310       6.1315      0.00000
    311       6.2278      0.00000
    312       6.2873      0.00000
    313       6.3519      0.00000
    314       6.4069      0.00000
    315       6.4289      0.00000
    316       6.4574      0.00000
    317       6.4730      0.00000
    318       6.5186      0.00000
    319       6.5667      0.00000
    320       6.5880      0.00000
    321       6.6154      0.00000
    322       6.6579      0.00000
    323       6.6799      0.00000
    324       6.6893      0.00000
    325       6.7113      0.00000
    326       6.7571      0.00000
    327       6.8175      0.00000
    328       6.8369      0.00000
    329       6.8488      0.00000
    330       6.9181      0.00000
    331       6.9301      0.00000
    332       6.9443      0.00000
    333       6.9924      0.00000
    334       7.0333      0.00000
    335       7.0913      0.00000
    336       7.1039      0.00000
    337       7.1134      0.00000
    338       7.1205      0.00000
    339       7.1557      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4301      2.00000
      2     -22.1996      2.00000
      3     -21.7423      2.00000
      4     -21.5169      2.00000
      5     -21.4713      2.00000
      6     -21.4061      2.00000
      7     -21.3825      2.00000
      8     -21.3440      2.00000
      9     -21.2894      2.00000
     10     -21.2096      2.00000
     11     -21.1788      2.00000
     12     -21.1543      2.00000
     13     -21.1441      2.00000
     14     -21.0776      2.00000
     15     -21.0749      2.00000
     16     -21.0397      2.00000
     17     -21.0312      2.00000
     18     -20.9590      2.00000
     19     -20.9313      2.00000
     20     -20.7162      2.00000
     21     -20.6928      2.00000
     22     -20.6803      2.00000
     23     -20.6608      2.00000
     24     -20.6100      2.00000
     25     -20.4967      2.00000
     26     -20.4764      2.00000
     27     -20.4400      2.00000
     28     -20.4092      2.00000
     29     -20.3849      2.00000
     30     -20.3486      2.00000
     31     -20.3111      2.00000
     32     -20.2544      2.00000
     33     -20.1932      2.00000
     34     -20.1538      2.00000
     35     -20.0945      2.00000
     36     -20.0845      2.00000
     37     -20.0711      2.00000
     38     -20.0335      2.00000
     39     -20.0007      2.00000
     40     -19.9712      2.00000
     41     -19.9286      2.00000
     42     -19.8993      2.00000
     43     -19.8452      2.00000
     44     -19.8255      2.00000
     45     -19.8054      2.00000
     46     -19.7759      2.00000
     47     -19.7603      2.00000
     48     -19.7368      2.00000
     49     -19.7221      2.00000
     50     -19.7041      2.00000
     51     -19.6822      2.00000
     52     -19.6382      2.00000
     53     -19.6262      2.00000
     54     -19.6219      2.00000
     55     -19.6056      2.00000
     56     -19.5856      2.00000
     57     -19.5805      2.00000
     58     -19.5736      2.00000
     59     -19.5664      2.00000
     60     -19.5565      2.00000
     61     -19.5512      2.00000
     62     -19.5473      2.00000
     63     -19.5432      2.00000
     64     -19.5225      2.00000
     65     -19.5028      2.00000
     66     -19.4888      2.00000
     67     -19.4688      2.00000
     68     -19.4658      2.00000
     69     -19.3915      2.00000
     70     -19.2204      2.00000
     71     -11.2400      2.00000
     72     -11.1383      2.00000
     73     -10.9985      2.00000
     74     -10.8897      2.00000
     75     -10.7977      2.00000
     76     -10.7330      2.00000
     77     -10.4883      2.00000
     78     -10.4424      2.00000
     79     -10.4352      2.00000
     80     -10.3950      2.00000
     81     -10.3467      2.00000
     82     -10.3062      2.00000
     83     -10.2901      2.00000
     84     -10.2517      2.00000
     85     -10.1554      2.00000
     86      -9.8027      2.00000
     87      -9.7700      2.00000
     88      -9.6815      2.00000
     89      -9.5711      2.00000
     90      -9.4257      2.00000
     91      -9.0907      2.00000
     92      -9.0650      2.00000
     93      -9.0478      2.00000
     94      -9.0123      2.00000
     95      -8.9284      2.00000
     96      -8.9138      2.00000
     97      -8.8543      2.00000
     98      -8.8361      2.00000
     99      -8.7486      2.00000
    100      -8.6659      2.00000
    101      -8.6314      2.00000
    102      -8.4903      2.00000
    103      -8.4719      2.00000
    104      -8.3652      2.00000
    105      -8.3162      2.00000
    106      -8.2554      2.00000
    107      -8.1543      2.00000
    108      -8.0399      2.00000
    109      -8.0205      2.00000
    110      -7.9525      2.00000
    111      -7.9357      2.00000
    112      -7.9281      2.00000
    113      -7.8633      2.00000
    114      -7.8065      2.00000
    115      -7.7801      2.00000
    116      -7.7674      2.00000
    117      -7.7397      2.00000
    118      -7.7292      2.00000
    119      -7.7210      2.00000
    120      -7.6776      2.00000
    121      -7.6597      2.00000
    122      -7.5929      2.00000
    123      -7.5691      2.00000
    124      -7.5343      2.00000
    125      -7.4862      2.00000
    126      -7.4808      2.00000
    127      -7.4704      2.00000
    128      -7.4451      2.00000
    129      -7.4192      2.00000
    130      -7.3896      2.00000
    131      -7.3396      2.00000
    132      -7.3264      2.00000
    133      -7.3012      2.00000
    134      -7.2706      2.00000
    135      -7.2515      2.00000
    136      -7.2102      2.00000
    137      -7.1795      2.00000
    138      -7.1618      2.00000
    139      -7.0054      2.00000
    140      -6.9270      2.00000
    141      -6.7604      2.00000
    142      -6.4509      2.00000
    143      -6.2635      2.00000
    144      -5.9749      2.00000
    145      -5.8335      2.00000
    146      -5.6351      2.00000
    147      -5.6224      2.00000
    148      -5.6140      2.00000
    149      -5.5575      2.00000
    150      -5.4804      2.00000
    151      -5.4584      2.00000
    152      -5.3840      2.00000
    153      -5.3556      2.00000
    154      -5.3452      2.00000
    155      -5.2914      2.00000
    156      -5.2719      2.00000
    157      -5.2251      2.00000
    158      -5.1884      2.00000
    159      -5.1658      2.00000
    160      -5.1337      2.00000
    161      -5.1145      2.00000
    162      -5.0991      2.00000
    163      -5.0703      2.00000
    164      -5.0375      2.00000
    165      -5.0248      2.00000
    166      -5.0083      2.00000
    167      -4.9911      2.00000
    168      -4.9748      2.00000
    169      -4.9602      2.00000
    170      -4.9275      2.00000
    171      -4.9095      2.00000
    172      -4.8767      2.00000
    173      -4.8617      2.00000
    174      -4.8570      2.00000
    175      -4.8323      2.00000
    176      -4.8064      2.00000
    177      -4.7882      2.00000
    178      -4.7673      2.00000
    179      -4.7453      2.00000
    180      -4.7151      2.00000
    181      -4.6698      2.00000
    182      -4.6140      2.00000
    183      -4.6087      2.00000
    184      -4.5863      2.00000
    185      -4.5357      2.00000
    186      -4.5164      2.00000
    187      -4.5082      2.00000
    188      -4.4820      2.00000
    189      -4.4782      2.00000
    190      -4.4358      2.00000
    191      -4.4223      2.00000
    192      -4.3923      2.00000
    193      -4.3859      2.00000
    194      -4.3703      2.00000
    195      -4.3418      2.00000
    196      -4.3006      2.00000
    197      -4.2746      2.00000
    198      -4.2297      2.00000
    199      -4.2188      2.00000
    200      -4.2125      2.00000
    201      -4.2066      2.00000
    202      -4.1750      2.00000
    203      -4.1450      2.00000
    204      -4.1011      2.00000
    205      -4.0919      2.00000
    206      -4.0590      2.00000
    207      -4.0525      2.00000
    208      -4.0374      2.00000
    209      -4.0138      2.00000
    210      -3.9934      2.00000
    211      -3.9599      2.00000
    212      -3.9451      2.00000
    213      -3.9321      2.00000
    214      -3.9044      2.00000
    215      -3.8876      2.00000
    216      -3.8826      2.00000
    217      -3.8583      2.00000
    218      -3.8378      2.00000
    219      -3.7775      2.00000
    220      -3.7653      2.00000
    221      -3.7284      2.00000
    222      -3.7203      2.00000
    223      -3.7131      2.00000
    224      -3.6973      2.00000
    225      -3.6687      2.00000
    226      -3.6562      2.00000
    227      -3.6368      2.00000
    228      -3.6197      2.00000
    229      -3.5965      2.00000
    230      -3.5917      2.00000
    231      -3.5398      2.00000
    232      -3.5312      2.00000
    233      -3.4981      2.00000
    234      -3.4800      2.00000
    235      -3.4630      2.00000
    236      -3.4428      2.00000
    237      -3.4147      2.00000
    238      -3.3992      2.00000
    239      -3.3596      2.00000
    240      -3.3460      2.00000
    241      -3.3167      2.00000
    242      -3.2972      2.00000
    243      -3.2300      2.00000
    244      -3.2008      2.00000
    245      -3.1849      2.00000
    246      -3.1786      2.00000
    247      -3.1604      2.00000
    248      -3.1382      2.00000
    249      -3.1248      2.00000
    250      -3.1013      2.00000
    251      -3.0750      2.00000
    252      -3.0417      2.00000
    253      -3.0272      2.00000
    254      -2.9945      2.00000
    255      -2.9712      2.00000
    256      -2.9574      2.00000
    257      -2.9384      2.00000
    258      -2.9018      2.00002
    259      -2.8945      2.00002
    260      -2.8848      2.00003
    261      -2.8485      2.00009
    262      -2.8413      2.00011
    263      -2.8220      2.00018
    264      -2.7911      2.00043
    265      -2.7600      2.00094
    266      -2.7366      2.00164
    267      -2.7297      2.00193
    268      -2.6466      2.01046
    269      -2.6328      2.01328
    270      -2.6223      2.01579
    271      -2.5443      2.04487
    272      -2.5244      2.05405
    273      -2.5003      2.06402
    274      -2.4850      2.06860
    275      -2.4557      2.06994
    276      -2.4162      2.04426
    277      -2.4093      2.03510
    278      -2.3802      1.97653
    279      -2.3641      1.92852
    280      -2.3214      1.73934
    281       2.9083     -0.00000
    282       3.3826      0.00000
    283       3.6480      0.00000
    284       3.6722      0.00000
    285       4.0703      0.00000
    286       4.2044      0.00000
    287       4.4582      0.00000
    288       4.6904      0.00000
    289       4.7194      0.00000
    290       4.7583      0.00000
    291       4.7956      0.00000
    292       4.8882      0.00000
    293       5.0459      0.00000
    294       5.0698      0.00000
    295       5.1314      0.00000
    296       5.2922      0.00000
    297       5.3225      0.00000
    298       5.5819      0.00000
    299       5.6677      0.00000
    300       5.6903      0.00000
    301       5.7339      0.00000
    302       5.7915      0.00000
    303       5.8401      0.00000
    304       5.8462      0.00000
    305       5.8888      0.00000
    306       5.9448      0.00000
    307       6.0536      0.00000
    308       6.0811      0.00000
    309       6.1246      0.00000
    310       6.1609      0.00000
    311       6.2347      0.00000
    312       6.2644      0.00000
    313       6.2710      0.00000
    314       6.2959      0.00000
    315       6.3179      0.00000
    316       6.4756      0.00000
    317       6.5190      0.00000
    318       6.5660      0.00000
    319       6.5783      0.00000
    320       6.5848      0.00000
    321       6.6510      0.00000
    322       6.6859      0.00000
    323       6.7207      0.00000
    324       6.7376      0.00000
    325       6.7776      0.00000
    326       6.8149      0.00000
    327       6.8354      0.00000
    328       6.8826      0.00000
    329       6.8935      0.00000
    330       6.9453      0.00000
    331       6.9546      0.00000
    332       6.9805      0.00000
    333       6.9974      0.00000
    334       7.0071      0.00000
    335       7.0483      0.00000
    336       7.0639      0.00000
    337       7.0854      0.00000
    338       7.1372      0.00000
    339       7.1735      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.4303      2.00000
      2     -22.2072      2.00000
      3     -21.6729      2.00000
      4     -21.5241      2.00000
      5     -21.4900      2.00000
      6     -21.4655      2.00000
      7     -21.3989      2.00000
      8     -21.3670      2.00000
      9     -21.2428      2.00000
     10     -21.1817      2.00000
     11     -21.1646      2.00000
     12     -21.1468      2.00000
     13     -21.1431      2.00000
     14     -21.1078      2.00000
     15     -21.0800      2.00000
     16     -21.0474      2.00000
     17     -21.0332      2.00000
     18     -21.0240      2.00000
     19     -20.8358      2.00000
     20     -20.7753      2.00000
     21     -20.7155      2.00000
     22     -20.6854      2.00000
     23     -20.6023      2.00000
     24     -20.5874      2.00000
     25     -20.5211      2.00000
     26     -20.4772      2.00000
     27     -20.4277      2.00000
     28     -20.3959      2.00000
     29     -20.3597      2.00000
     30     -20.3452      2.00000
     31     -20.3173      2.00000
     32     -20.2684      2.00000
     33     -20.1939      2.00000
     34     -20.1695      2.00000
     35     -20.1176      2.00000
     36     -20.1141      2.00000
     37     -20.0793      2.00000
     38     -20.0186      2.00000
     39     -19.9803      2.00000
     40     -19.9768      2.00000
     41     -19.9239      2.00000
     42     -19.8637      2.00000
     43     -19.8572      2.00000
     44     -19.8275      2.00000
     45     -19.7889      2.00000
     46     -19.7802      2.00000
     47     -19.7554      2.00000
     48     -19.7440      2.00000
     49     -19.7345      2.00000
     50     -19.6735      2.00000
     51     -19.6483      2.00000
     52     -19.6370      2.00000
     53     -19.6316      2.00000
     54     -19.6220      2.00000
     55     -19.6148      2.00000
     56     -19.5919      2.00000
     57     -19.5813      2.00000
     58     -19.5722      2.00000
     59     -19.5678      2.00000
     60     -19.5597      2.00000
     61     -19.5400      2.00000
     62     -19.5307      2.00000
     63     -19.5267      2.00000
     64     -19.5237      2.00000
     65     -19.5229      2.00000
     66     -19.5139      2.00000
     67     -19.5108      2.00000
     68     -19.4802      2.00000
     69     -19.3792      2.00000
     70     -19.2147      2.00000
     71     -11.2778      2.00000
     72     -11.1919      2.00000
     73     -11.0085      2.00000
     74     -10.8644      2.00000
     75     -10.7344      2.00000
     76     -10.6989      2.00000
     77     -10.5524      2.00000
     78     -10.5011      2.00000
     79     -10.3749      2.00000
     80     -10.3496      2.00000
     81     -10.3009      2.00000
     82     -10.2834      2.00000
     83     -10.2682      2.00000
     84     -10.2388      2.00000
     85     -10.1359      2.00000
     86      -9.8353      2.00000
     87      -9.8170      2.00000
     88      -9.7959      2.00000
     89      -9.6298      2.00000
     90      -9.2429      2.00000
     91      -9.1026      2.00000
     92      -9.0822      2.00000
     93      -9.0267      2.00000
     94      -8.9593      2.00000
     95      -8.9490      2.00000
     96      -8.8951      2.00000
     97      -8.8927      2.00000
     98      -8.8724      2.00000
     99      -8.6997      2.00000
    100      -8.6424      2.00000
    101      -8.4497      2.00000
    102      -8.4149      2.00000
    103      -8.3752      2.00000
    104      -8.3420      2.00000
    105      -8.3201      2.00000
    106      -8.2748      2.00000
    107      -8.2574      2.00000
    108      -8.2093      2.00000
    109      -8.1630      2.00000
    110      -8.1203      2.00000
    111      -8.0288      2.00000
    112      -7.9188      2.00000
    113      -7.8784      2.00000
    114      -7.8263      2.00000
    115      -7.8076      2.00000
    116      -7.7531      2.00000
    117      -7.7242      2.00000
    118      -7.7136      2.00000
    119      -7.6914      2.00000
    120      -7.6382      2.00000
    121      -7.5926      2.00000
    122      -7.5740      2.00000
    123      -7.5581      2.00000
    124      -7.5335      2.00000
    125      -7.5069      2.00000
    126      -7.4765      2.00000
    127      -7.4580      2.00000
    128      -7.4501      2.00000
    129      -7.4375      2.00000
    130      -7.3814      2.00000
    131      -7.3683      2.00000
    132      -7.3363      2.00000
    133      -7.3173      2.00000
    134      -7.3036      2.00000
    135      -7.2066      2.00000
    136      -7.1897      2.00000
    137      -7.1791      2.00000
    138      -7.1464      2.00000
    139      -7.0163      2.00000
    140      -6.9626      2.00000
    141      -6.7902      2.00000
    142      -6.3999      2.00000
    143      -6.2578      2.00000
    144      -6.0196      2.00000
    145      -5.8289      2.00000
    146      -5.6653      2.00000
    147      -5.5238      2.00000
    148      -5.4795      2.00000
    149      -5.4220      2.00000
    150      -5.4172      2.00000
    151      -5.4013      2.00000
    152      -5.3793      2.00000
    153      -5.3659      2.00000
    154      -5.3354      2.00000
    155      -5.3217      2.00000
    156      -5.3041      2.00000
    157      -5.2651      2.00000
    158      -5.2569      2.00000
    159      -5.2303      2.00000
    160      -5.2107      2.00000
    161      -5.1913      2.00000
    162      -5.1438      2.00000
    163      -5.0848      2.00000
    164      -5.0613      2.00000
    165      -5.0084      2.00000
    166      -4.9803      2.00000
    167      -4.9603      2.00000
    168      -4.9463      2.00000
    169      -4.9124      2.00000
    170      -4.9013      2.00000
    171      -4.8853      2.00000
    172      -4.8638      2.00000
    173      -4.8461      2.00000
    174      -4.8266      2.00000
    175      -4.8097      2.00000
    176      -4.7656      2.00000
    177      -4.7332      2.00000
    178      -4.7148      2.00000
    179      -4.7038      2.00000
    180      -4.6854      2.00000
    181      -4.6624      2.00000
    182      -4.6279      2.00000
    183      -4.6091      2.00000
    184      -4.5997      2.00000
    185      -4.5797      2.00000
    186      -4.5544      2.00000
    187      -4.5505      2.00000
    188      -4.5132      2.00000
    189      -4.5012      2.00000
    190      -4.4901      2.00000
    191      -4.4453      2.00000
    192      -4.4302      2.00000
    193      -4.3877      2.00000
    194      -4.3623      2.00000
    195      -4.3508      2.00000
    196      -4.3322      2.00000
    197      -4.3082      2.00000
    198      -4.2859      2.00000
    199      -4.2560      2.00000
    200      -4.2343      2.00000
    201      -4.1825      2.00000
    202      -4.1786      2.00000
    203      -4.1345      2.00000
    204      -4.1109      2.00000
    205      -4.0611      2.00000
    206      -4.0443      2.00000
    207      -4.0396      2.00000
    208      -4.0041      2.00000
    209      -3.9903      2.00000
    210      -3.9892      2.00000
    211      -3.9454      2.00000
    212      -3.9431      2.00000
    213      -3.9273      2.00000
    214      -3.9194      2.00000
    215      -3.8839      2.00000
    216      -3.8599      2.00000
    217      -3.8434      2.00000
    218      -3.8198      2.00000
    219      -3.7933      2.00000
    220      -3.7791      2.00000
    221      -3.7582      2.00000
    222      -3.7462      2.00000
    223      -3.7174      2.00000
    224      -3.7127      2.00000
    225      -3.6716      2.00000
    226      -3.6481      2.00000
    227      -3.6325      2.00000
    228      -3.5973      2.00000
    229      -3.5895      2.00000
    230      -3.5654      2.00000
    231      -3.5289      2.00000
    232      -3.5264      2.00000
    233      -3.4885      2.00000
    234      -3.4709      2.00000
    235      -3.4644      2.00000
    236      -3.4124      2.00000
    237      -3.3799      2.00000
    238      -3.3704      2.00000
    239      -3.3392      2.00000
    240      -3.3250      2.00000
    241      -3.3041      2.00000
    242      -3.2616      2.00000
    243      -3.2430      2.00000
    244      -3.2204      2.00000
    245      -3.1980      2.00000
    246      -3.1644      2.00000
    247      -3.1383      2.00000
    248      -3.1258      2.00000
    249      -3.1145      2.00000
    250      -3.0959      2.00000
    251      -3.0751      2.00000
    252      -3.0624      2.00000
    253      -3.0540      2.00000
    254      -3.0366      2.00000
    255      -3.0108      2.00000
    256      -2.9782      2.00000
    257      -2.9582      2.00000
    258      -2.9516      2.00000
    259      -2.9141      2.00001
    260      -2.8941      2.00002
    261      -2.8740      2.00004
    262      -2.8285      2.00015
    263      -2.7985      2.00035
    264      -2.7794      2.00058
    265      -2.7618      2.00090
    266      -2.7502      2.00119
    267      -2.7295      2.00194
    268      -2.6837      2.00518
    269      -2.6442      2.01091
    270      -2.6274      2.01454
    271      -2.5366      2.04844
    272      -2.5219      2.05517
    273      -2.5168      2.05740
    274      -2.4914      2.06690
    275      -2.4617      2.07073
    276      -2.4248      2.05346
    277      -2.3838      1.98564
    278      -2.3473      1.86467
    279      -2.3394      1.83008
    280      -2.3387      1.82667
    281       3.1233      0.00000
    282       3.1798      0.00000
    283       3.6376      0.00000
    284       3.6523      0.00000
    285       3.9528      0.00000
    286       4.2661      0.00000
    287       4.3726      0.00000
    288       4.5657      0.00000
    289       4.7214      0.00000
    290       4.7613      0.00000
    291       4.8644      0.00000
    292       4.9841      0.00000
    293       5.0219      0.00000
    294       5.1023      0.00000
    295       5.2341      0.00000
    296       5.3147      0.00000
    297       5.4288      0.00000
    298       5.5278      0.00000
    299       5.5842      0.00000
    300       5.6844      0.00000
    301       5.7265      0.00000
    302       5.7786      0.00000
    303       5.8137      0.00000
    304       5.8598      0.00000
    305       5.9194      0.00000
    306       5.9634      0.00000
    307       5.9888      0.00000
    308       6.0617      0.00000
    309       6.0698      0.00000
    310       6.1596      0.00000
    311       6.2200      0.00000
    312       6.2402      0.00000
    313       6.2999      0.00000
    314       6.3234      0.00000
    315       6.4348      0.00000
    316       6.4625      0.00000
    317       6.5150      0.00000
    318       6.5465      0.00000
    319       6.5562      0.00000
    320       6.5957      0.00000
    321       6.6275      0.00000
    322       6.6635      0.00000
    323       6.7102      0.00000
    324       6.7121      0.00000
    325       6.7664      0.00000
    326       6.7969      0.00000
    327       6.8142      0.00000
    328       6.8690      0.00000
    329       6.8874      0.00000
    330       6.9458      0.00000
    331       6.9544      0.00000
    332       6.9747      0.00000
    333       7.0282      0.00000
    334       7.0493      0.00000
    335       7.0807      0.00000
    336       7.1376      0.00000
    337       7.1550      0.00000
    338       7.1792      0.00000
    339       7.2111      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.4299      2.00000
      2     -22.1902      2.00000
      3     -21.7193      2.00000
      4     -21.5134      2.00000
      5     -21.4472      2.00000
      6     -21.4033      2.00000
      7     -21.3557      2.00000
      8     -21.3375      2.00000
      9     -21.3104      2.00000
     10     -21.2985      2.00000
     11     -21.2665      2.00000
     12     -21.2183      2.00000
     13     -21.1572      2.00000
     14     -21.1032      2.00000
     15     -21.0338      2.00000
     16     -20.9991      2.00000
     17     -20.9890      2.00000
     18     -20.9010      2.00000
     19     -20.8675      2.00000
     20     -20.8098      2.00000
     21     -20.7432      2.00000
     22     -20.7061      2.00000
     23     -20.6542      2.00000
     24     -20.5663      2.00000
     25     -20.5167      2.00000
     26     -20.5092      2.00000
     27     -20.4557      2.00000
     28     -20.4485      2.00000
     29     -20.3252      2.00000
     30     -20.2844      2.00000
     31     -20.2694      2.00000
     32     -20.2141      2.00000
     33     -20.1665      2.00000
     34     -20.1491      2.00000
     35     -20.1415      2.00000
     36     -20.0797      2.00000
     37     -19.9828      2.00000
     38     -19.9638      2.00000
     39     -19.9410      2.00000
     40     -19.9311      2.00000
     41     -19.9182      2.00000
     42     -19.9175      2.00000
     43     -19.8917      2.00000
     44     -19.8617      2.00000
     45     -19.8322      2.00000
     46     -19.7747      2.00000
     47     -19.7640      2.00000
     48     -19.7377      2.00000
     49     -19.7258      2.00000
     50     -19.7063      2.00000
     51     -19.6915      2.00000
     52     -19.6377      2.00000
     53     -19.6317      2.00000
     54     -19.6252      2.00000
     55     -19.6164      2.00000
     56     -19.6012      2.00000
     57     -19.5915      2.00000
     58     -19.5702      2.00000
     59     -19.5643      2.00000
     60     -19.5623      2.00000
     61     -19.5529      2.00000
     62     -19.5461      2.00000
     63     -19.5319      2.00000
     64     -19.5259      2.00000
     65     -19.5160      2.00000
     66     -19.5149      2.00000
     67     -19.5110      2.00000
     68     -19.5011      2.00000
     69     -19.3824      2.00000
     70     -19.2186      2.00000
     71     -11.1501      2.00000
     72     -10.9572      2.00000
     73     -10.8925      2.00000
     74     -10.8756      2.00000
     75     -10.8396      2.00000
     76     -10.7193      2.00000
     77     -10.6722      2.00000
     78     -10.6192      2.00000
     79     -10.6075      2.00000
     80     -10.4915      2.00000
     81     -10.4282      2.00000
     82     -10.2974      2.00000
     83     -10.2062      2.00000
     84     -10.1144      2.00000
     85     -10.0583      2.00000
     86      -9.8231      2.00000
     87      -9.7527      2.00000
     88      -9.6317      2.00000
     89      -9.5173      2.00000
     90      -9.3399      2.00000
     91      -9.2466      2.00000
     92      -9.2177      2.00000
     93      -9.0635      2.00000
     94      -9.0016      2.00000
     95      -8.9099      2.00000
     96      -8.8746      2.00000
     97      -8.7699      2.00000
     98      -8.7107      2.00000
     99      -8.5867      2.00000
    100      -8.5617      2.00000
    101      -8.5414      2.00000
    102      -8.5064      2.00000
    103      -8.4120      2.00000
    104      -8.3887      2.00000
    105      -8.3642      2.00000
    106      -8.3379      2.00000
    107      -8.2605      2.00000
    108      -8.2431      2.00000
    109      -8.2157      2.00000
    110      -8.0995      2.00000
    111      -8.0006      2.00000
    112      -7.9056      2.00000
    113      -7.8243      2.00000
    114      -7.8203      2.00000
    115      -7.7876      2.00000
    116      -7.7065      2.00000
    117      -7.6951      2.00000
    118      -7.6799      2.00000
    119      -7.6665      2.00000
    120      -7.6471      2.00000
    121      -7.6015      2.00000
    122      -7.5940      2.00000
    123      -7.5529      2.00000
    124      -7.5494      2.00000
    125      -7.5172      2.00000
    126      -7.4881      2.00000
    127      -7.4598      2.00000
    128      -7.4388      2.00000
    129      -7.4189      2.00000
    130      -7.3964      2.00000
    131      -7.3893      2.00000
    132      -7.3340      2.00000
    133      -7.3264      2.00000
    134      -7.3056      2.00000
    135      -7.2478      2.00000
    136      -7.2182      2.00000
    137      -7.1959      2.00000
    138      -7.1638      2.00000
    139      -6.9839      2.00000
    140      -6.9494      2.00000
    141      -6.7840      2.00000
    142      -6.4491      2.00000
    143      -6.2615      2.00000
    144      -5.9308      2.00000
    145      -5.8259      2.00000
    146      -5.6249      2.00000
    147      -5.5686      2.00000
    148      -5.4868      2.00000
    149      -5.4756      2.00000
    150      -5.4697      2.00000
    151      -5.4365      2.00000
    152      -5.4246      2.00000
    153      -5.3218      2.00000
    154      -5.3054      2.00000
    155      -5.2785      2.00000
    156      -5.2565      2.00000
    157      -5.2375      2.00000
    158      -5.2076      2.00000
    159      -5.1940      2.00000
    160      -5.1766      2.00000
    161      -5.1523      2.00000
    162      -5.1000      2.00000
    163      -5.0720      2.00000
    164      -5.0533      2.00000
    165      -5.0190      2.00000
    166      -5.0021      2.00000
    167      -4.9884      2.00000
    168      -4.9876      2.00000
    169      -4.9510      2.00000
    170      -4.9344      2.00000
    171      -4.9188      2.00000
    172      -4.8984      2.00000
    173      -4.8698      2.00000
    174      -4.8495      2.00000
    175      -4.8006      2.00000
    176      -4.7710      2.00000
    177      -4.7339      2.00000
    178      -4.7206      2.00000
    179      -4.7010      2.00000
    180      -4.6837      2.00000
    181      -4.6685      2.00000
    182      -4.6447      2.00000
    183      -4.6181      2.00000
    184      -4.5895      2.00000
    185      -4.5715      2.00000
    186      -4.5591      2.00000
    187      -4.5519      2.00000
    188      -4.5350      2.00000
    189      -4.5134      2.00000
    190      -4.4792      2.00000
    191      -4.4559      2.00000
    192      -4.4124      2.00000
    193      -4.4084      2.00000
    194      -4.3415      2.00000
    195      -4.3277      2.00000
    196      -4.3015      2.00000
    197      -4.2823      2.00000
    198      -4.2578      2.00000
    199      -4.2143      2.00000
    200      -4.1750      2.00000
    201      -4.1549      2.00000
    202      -4.1383      2.00000
    203      -4.1168      2.00000
    204      -4.1025      2.00000
    205      -4.0696      2.00000
    206      -4.0627      2.00000
    207      -4.0383      2.00000
    208      -4.0268      2.00000
    209      -3.9947      2.00000
    210      -3.9731      2.00000
    211      -3.9724      2.00000
    212      -3.9319      2.00000
    213      -3.9262      2.00000
    214      -3.9027      2.00000
    215      -3.8733      2.00000
    216      -3.8712      2.00000
    217      -3.8243      2.00000
    218      -3.8142      2.00000
    219      -3.7987      2.00000
    220      -3.7665      2.00000
    221      -3.7463      2.00000
    222      -3.7383      2.00000
    223      -3.7167      2.00000
    224      -3.6900      2.00000
    225      -3.6737      2.00000
    226      -3.6682      2.00000
    227      -3.6430      2.00000
    228      -3.6217      2.00000
    229      -3.6063      2.00000
    230      -3.6014      2.00000
    231      -3.5854      2.00000
    232      -3.5692      2.00000
    233      -3.5386      2.00000
    234      -3.5146      2.00000
    235      -3.4713      2.00000
    236      -3.4539      2.00000
    237      -3.3868      2.00000
    238      -3.3813      2.00000
    239      -3.3522      2.00000
    240      -3.3486      2.00000
    241      -3.3106      2.00000
    242      -3.2870      2.00000
    243      -3.2358      2.00000
    244      -3.2164      2.00000
    245      -3.1941      2.00000
    246      -3.1816      2.00000
    247      -3.1491      2.00000
    248      -3.1196      2.00000
    249      -3.1013      2.00000
    250      -3.0738      2.00000
    251      -3.0639      2.00000
    252      -3.0487      2.00000
    253      -3.0207      2.00000
    254      -3.0084      2.00000
    255      -2.9721      2.00000
    256      -2.9441      2.00000
    257      -2.9199      2.00001
    258      -2.9099      2.00001
    259      -2.8951      2.00002
    260      -2.8606      2.00006
    261      -2.8571      2.00007
    262      -2.8207      2.00019
    263      -2.8116      2.00025
    264      -2.7886      2.00046
    265      -2.7761      2.00063
    266      -2.7553      2.00106
    267      -2.7427      2.00142
    268      -2.6914      2.00443
    269      -2.6374      2.01227
    270      -2.6166      2.01731
    271      -2.5633      2.03636
    272      -2.4983      2.06472
    273      -2.4884      2.06776
    274      -2.4756      2.07032
    275      -2.4608      2.07065
    276      -2.4500      2.06856
    277      -2.4141      2.04155
    278      -2.4067      2.03112
    279      -2.3772      1.96854
    280      -2.3598      1.91331
    281       3.3407      0.00000
    282       3.4252      0.00000
    283       3.7383      0.00000
    284       4.0330      0.00000
    285       4.0353      0.00000
    286       4.0724      0.00000
    287       4.0977      0.00000
    288       4.2332      0.00000
    289       4.5540      0.00000
    290       4.6731      0.00000
    291       4.6900      0.00000
    292       4.8273      0.00000
    293       4.9195      0.00000
    294       5.1079      0.00000
    295       5.1558      0.00000
    296       5.2690      0.00000
    297       5.3053      0.00000
    298       5.3934      0.00000
    299       5.4237      0.00000
    300       5.5543      0.00000
    301       5.6202      0.00000
    302       5.7163      0.00000
    303       5.8168      0.00000
    304       5.8767      0.00000
    305       5.9725      0.00000
    306       6.0499      0.00000
    307       6.1295      0.00000
    308       6.1735      0.00000
    309       6.2475      0.00000
    310       6.3117      0.00000
    311       6.3832      0.00000
    312       6.4293      0.00000
    313       6.4379      0.00000
    314       6.4884      0.00000
    315       6.5106      0.00000
    316       6.5292      0.00000
    317       6.5722      0.00000
    318       6.6137      0.00000
    319       6.6461      0.00000
    320       6.6538      0.00000
    321       6.7057      0.00000
    322       6.7316      0.00000
    323       6.7900      0.00000
    324       6.8071      0.00000
    325       6.8573      0.00000
    326       6.8656      0.00000
    327       6.9129      0.00000
    328       6.9385      0.00000
    329       6.9703      0.00000
    330       6.9865      0.00000
    331       7.0040      0.00000
    332       7.0396      0.00000
    333       7.0548      0.00000
    334       7.0657      0.00000
    335       7.0937      0.00000
    336       7.1106      0.00000
    337       7.1223      0.00000
    338       7.1343      0.00000
    339       7.1820      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
 19.177  26.761  -0.002   0.000  -0.001  -0.003   0.000  -0.002
 26.761  37.348  -0.002   0.000  -0.001  -0.005   0.000  -0.003
 -0.002  -0.002   4.278  -0.000   0.000   7.979  -0.000   0.000
  0.000   0.000  -0.000   4.278  -0.000  -0.000   7.978  -0.000
 -0.001  -0.001   0.000  -0.000   4.278   0.000  -0.000   7.978
 -0.003  -0.005   7.979  -0.000   0.000  14.890  -0.001   0.000
  0.000   0.000  -0.000   7.978  -0.000  -0.001  14.889  -0.001
 -0.002  -0.003   0.000  -0.000   7.978   0.000  -0.001  14.889
 total augmentation occupancy for first ion, spin component:           1
 13.355  -7.077   0.202   0.022   0.077  -0.082  -0.010  -0.034
 -7.077   3.881  -0.120  -0.015  -0.043   0.047   0.006   0.020
  0.202  -0.120   5.980   0.059  -0.118  -1.969  -0.016   0.045
  0.022  -0.015   0.059   6.440   0.021  -0.016  -2.147  -0.009
  0.077  -0.043  -0.118   0.021   5.974   0.045  -0.009  -1.964
 -0.082   0.047  -1.969  -0.016   0.045   0.668   0.005  -0.017
 -0.010   0.006  -0.016  -2.147  -0.009   0.005   0.736   0.003
 -0.034   0.020   0.045  -0.009  -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   57749.14922 57515.99253-69084.07844     7.34746   340.04955  -123.74193
  Hartree 67791.26728 67319.59240-56905.10821    51.31984   367.26612   -72.68404
  E(xc)   -2610.71692 -2609.31933 -2610.81944     0.65721    -0.22330    -0.46900
  Local  ************************118078.17194   -41.57435  -723.12486   166.19654
  n-local  -802.31270  -796.63255  -782.88226    -9.28360    -3.13604     1.63981
  augment   335.64953   331.51517   330.53443     0.14111     1.35029     1.75545
  Kinetic 10534.50647 10466.46347 10449.56780     1.62869    19.42964    26.96869
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -19.5342646    -25.4128391    -41.0169928     10.2363614      1.6113825     -0.3344840
  in kB      -14.0693907    -18.3033848    -29.5421460      7.3726537      1.1605848     -0.2409093
  external PRESSURE =     -20.6383072 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
 -----------------------------------------------------------------------------------------------
   0.515E+01 0.111E+02 0.737E+02   -.472E+01 -.103E+02 -.737E+02   -.447E+00 -.724E+00 0.590E-03   0.289E-03 -.556E-04 0.408E-03
   0.231E+01 0.781E+01 0.232E+03   -.244E+01 -.758E+01 -.231E+03   0.751E-01 -.270E+00 -.372E+00   0.449E-03 -.807E-04 0.761E-03
   0.419E+02 0.588E+02 -.455E+03   -.418E+02 -.597E+02 0.455E+03   -.313E-01 0.664E+00 -.421E-01   0.365E-03 0.374E-03 0.715E-03
   0.229E+01 -.913E+01 0.508E+03   -.265E+01 0.118E+02 -.510E+03   0.331E+00 -.270E+01 0.137E+01   0.391E-03 -.343E-03 0.393E-03
   0.194E+02 -.144E+01 -.750E+02   -.165E+02 0.247E+01 0.757E+02   -.315E+01 -.652E+00 -.154E+01   -.128E-03 -.243E-03 0.551E-03
   0.820E+01 0.281E+00 0.376E+03   -.798E+01 -.106E+00 -.376E+03   -.205E+00 -.165E+00 0.186E+00   0.507E-04 -.132E-03 0.147E-02
   -.743E+01 0.857E+01 -.210E+03   0.128E+01 -.545E+01 0.212E+03   0.617E+01 -.311E+01 -.139E+01   0.551E-03 -.210E-03 0.552E-03
   0.202E+00 0.123E+00 0.746E+02   -.231E+00 -.187E+00 -.746E+02   -.242E-01 -.720E-01 0.599E-01   0.311E-03 0.690E-04 0.401E-03
   -.219E+00 0.566E+01 0.228E+03   0.187E+00 -.528E+01 -.228E+03   0.467E-01 -.362E+00 -.301E+00   0.442E-03 0.464E-04 0.732E-03
   0.334E+02 -.670E+02 -.444E+03   -.335E+02 0.657E+02 0.443E+03   0.200E+00 0.149E+01 0.144E+00   0.423E-03 -.409E-03 0.114E-02
   0.310E+01 -.145E+02 0.510E+03   -.333E+01 0.171E+02 -.511E+03   0.239E+00 -.261E+01 0.151E+01   0.186E-03 0.301E-03 0.217E-03
   0.119E+02 0.137E+01 -.103E+03   -.113E+02 -.196E+01 0.103E+03   -.259E+00 0.380E+00 0.663E+00   -.181E-03 0.157E-03 0.429E-03
   0.666E+01 -.221E+01 0.374E+03   -.658E+01 0.218E+01 -.374E+03   -.844E-01 -.209E-01 0.267E+00   0.132E-03 0.239E-03 0.121E-02
   0.729E+01 0.165E+02 -.271E+03   -.611E+01 -.158E+02 0.272E+03   -.144E+01 -.673E+00 -.170E+01   0.434E-03 0.272E-03 0.299E-03
   -.430E+01 -.165E+01 0.812E+02   0.442E+01 0.115E+01 -.817E+02   -.552E-01 0.411E+00 0.248E+00   -.297E-03 -.961E-04 0.622E-03
   -.647E+01 0.639E+01 0.227E+03   0.647E+01 -.607E+01 -.227E+03   0.756E-01 -.317E+00 0.173E+00   -.442E-03 -.162E-04 0.107E-02
   -.432E+02 0.896E+02 -.492E+03   0.403E+02 -.857E+02 0.490E+03   0.284E+01 -.410E+01 0.216E+01   -.402E-03 0.389E-03 0.959E-03
   -.591E+01 -.432E+01 0.511E+03   0.546E+01 0.714E+01 -.513E+03   0.453E+00 -.281E+01 0.150E+01   0.493E-05 -.699E-03 0.853E-03
   0.774E+00 -.150E+02 -.646E+02   -.120E+01 0.164E+02 0.641E+02   0.232E+00 -.466E+00 0.211E+00   0.161E-03 -.251E-03 0.342E-03
   -.126E+01 0.646E+00 0.381E+03   0.131E+01 -.697E+00 -.381E+03   -.162E-01 0.569E-01 -.448E+00   -.144E-03 -.295E-03 0.114E-02
   -.966E+01 -.234E+02 -.228E+03   0.123E+02 0.230E+02 0.226E+03   -.291E+01 0.540E+00 0.120E+01   -.480E-03 -.194E-03 0.930E-03
   -.319E+01 -.855E+01 0.753E+02   0.301E+01 0.759E+01 -.749E+02   0.128E+00 0.898E+00 -.226E+00   -.364E-03 0.144E-03 0.629E-03
   -.976E-01 0.450E+01 0.233E+03   0.396E+00 -.427E+01 -.233E+03   -.285E+00 -.185E+00 0.179E+00   -.290E-03 0.157E-04 0.108E-02
   -.435E+02 -.781E+02 -.468E+03   0.380E+02 0.789E+02 0.472E+03   0.581E+01 -.521E+00 -.424E+01   -.524E-03 -.551E-03 0.195E-02
   -.664E+01 -.676E+01 0.512E+03   0.605E+01 0.956E+01 -.514E+03   0.592E+00 -.278E+01 0.152E+01   -.144E-03 0.125E-03 0.709E-03
   -.477E+01 0.253E+01 -.103E+03   0.376E+01 -.412E+01 0.101E+03   0.137E+01 0.884E+00 0.232E+01   0.235E-03 0.247E-03 0.222E-03
   -.265E+01 -.649E+01 0.386E+03   0.245E+01 0.608E+01 -.385E+03   0.210E+00 0.391E+00 -.213E+00   -.125E-03 0.297E-03 0.780E-03
   -.286E+02 0.131E+02 -.279E+03   0.255E+02 -.141E+02 0.278E+03   0.297E+01 0.122E+01 0.274E+00   -.486E-03 0.193E-03 0.736E-03
   -.259E+02 0.225E+02 -.549E+03   0.294E+02 -.221E+02 0.546E+03   -.355E+01 -.320E+00 0.226E+01   -.984E-03 0.491E-05 0.153E-02
   -.987E+01 0.662E+02 -.570E+03   0.716E+01 -.650E+02 0.567E+03   0.282E+01 -.130E+01 0.242E+01   0.767E-03 0.801E-03 0.142E-02
   0.295E+02 -.266E+02 -.570E+03   -.225E+02 0.246E+02 0.565E+03   -.702E+01 0.211E+01 0.388E+01   0.190E-02 -.725E-03 0.323E-02
   0.764E+02 -.481E+02 0.903E+03   -.962E+02 0.412E+02 -.929E+03   0.198E+02 0.689E+01 0.254E+02   0.228E-04 -.358E-04 -.835E-03
   0.532E+02 -.246E+02 -.116E+03   -.636E+02 0.367E+02 0.129E+03   0.103E+02 -.121E+02 -.127E+02   -.157E-03 0.138E-03 0.591E-03
   0.108E+03 0.540E+01 0.458E+03   -.132E+03 -.712E+01 -.458E+03   0.240E+02 0.176E+01 -.451E+00   0.659E-03 -.383E-03 0.152E-02
   0.846E+02 0.100E+03 -.337E+03   -.931E+02 -.110E+03 0.317E+03   0.851E+01 0.104E+02 0.196E+02   0.647E-03 0.264E-03 0.117E-02
   -.380E+02 0.795E+02 0.863E+03   0.314E+02 -.109E+03 -.849E+03   0.657E+01 0.291E+02 -.147E+02   0.185E-03 -.482E-03 -.292E-03
   -.611E+02 -.287E+02 0.711E+02   0.795E+02 0.383E+02 -.801E+02   -.184E+02 -.967E+01 0.893E+01   0.276E-03 -.206E-03 0.794E-03
   -.857E+02 0.654E+01 0.448E+03   0.107E+03 -.911E+01 -.448E+03   -.212E+02 0.246E+01 -.279E+00   0.161E-03 -.463E-04 0.187E-02
   0.373E+02 -.240E+02 -.617E+03   -.312E+02 0.107E+02 0.634E+03   -.611E+01 0.133E+02 -.168E+02   0.843E-03 -.410E-03 0.153E-02
   0.168E+02 0.975E+02 0.709E+03   -.204E+02 -.121E+03 -.713E+03   0.372E+01 0.230E+02 0.413E+01   -.492E-03 -.616E-03 0.189E-02
   0.617E+02 -.818E+01 -.911E+02   -.755E+02 0.568E+01 0.755E+02   0.132E+02 0.179E+01 0.169E+02   0.798E-03 -.340E-03 0.466E-03
   0.167E+02 -.936E+02 0.641E+03   -.185E+02 0.115E+03 -.637E+03   0.169E+01 -.212E+02 -.466E+01   0.569E-03 -.163E-03 0.150E-02
   0.488E+02 -.869E+02 -.325E+03   -.536E+02 0.104E+03 0.342E+03   0.490E+01 -.169E+02 -.169E+02   0.235E-03 -.587E-03 0.441E-03
   -.212E+02 0.977E+02 0.160E+03   0.280E+02 -.119E+03 -.151E+03   -.679E+01 0.217E+02 -.903E+01   0.911E-03 0.826E-04 0.563E-03
   0.798E+02 0.898E+02 -.860E+03   -.822E+02 -.736E+02 0.891E+03   0.248E+01 -.160E+02 -.307E+02   -.198E-03 0.744E-03 0.713E-03
   -.253E+02 -.454E+02 0.303E+03   0.318E+02 0.585E+02 -.314E+03   -.653E+01 -.131E+02 0.106E+02   0.597E-04 -.230E-03 0.115E-02
   -.588E+02 0.114E+03 -.944E+03   0.633E+02 -.122E+03 0.966E+03   -.440E+01 0.760E+01 -.221E+02   -.124E-02 0.974E-03 0.193E-02
   0.897E+02 -.469E+02 0.892E+03   -.116E+03 0.424E+02 -.913E+03   0.262E+02 0.448E+01 0.202E+02   0.384E-03 -.137E-03 -.168E-03
   0.734E+02 -.456E+02 -.692E+02   -.889E+02 0.548E+02 0.784E+02   0.152E+02 -.902E+01 -.961E+01   0.963E-04 -.337E-03 0.849E-03
   0.103E+03 -.309E+00 0.456E+03   -.127E+03 -.116E+01 -.455E+03   0.240E+02 0.156E+01 -.648E+00   0.789E-03 0.321E-03 0.135E-02
   -.645E+02 -.599E+01 -.426E+03   0.817E+02 -.735E+01 0.413E+03   -.172E+02 0.129E+02 0.133E+02   0.587E-03 -.111E-03 0.885E-03
   -.460E+02 0.851E+02 0.861E+03   0.402E+02 -.114E+03 -.845E+03   0.585E+01 0.288E+02 -.161E+02   0.881E-04 0.623E-03 0.568E-04
   -.504E+02 -.411E+02 0.596E+02   0.650E+02 0.517E+02 -.705E+02   -.146E+02 -.105E+02 0.108E+02   0.254E-03 0.232E-03 0.652E-03
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 -----------------------------------------------------------------------------------------------
   -.104E+03 -.860E+02 0.842E+02   -.171E-12 -.128E-12 0.483E-12   0.104E+03 0.860E+02 -.843E+02   0.847E-02 -.400E-02 0.108E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.22251      1.26131      9.04344        -0.018139      0.055517      0.006791
      3.61639      1.20186      7.19583        -0.058457     -0.048457      0.013692
      2.93468      0.85363     14.24852         0.093243     -0.172390      0.072504
      0.95336      3.86737      3.50655        -0.030239      0.007701      0.099811
      0.88511      3.71588     10.83686        -0.266263      0.376503     -0.827325
      3.39957      3.60760      5.35624         0.015826      0.009915      0.073251
      3.34047      3.36583     12.56339         0.028120      0.003965     -0.195977
      1.23036      6.14443      8.94875        -0.054096     -0.135984      0.145660
      3.67381      6.07690      7.18436         0.014401      0.020487      0.121899
      3.25114      5.76066     14.44475         0.058686      0.181123     -0.147388
      1.08088      8.72505      3.43409         0.006007     -0.004547      0.104575
      0.83505      8.52989     10.86021         0.304934     -0.208750     -0.060437
      3.47900      8.48857      5.35309         0.002209     -0.053383      0.107969
      3.35474      8.17326     12.63320        -0.264671     -0.043968     -0.609440
      6.06295      1.68164      9.06016         0.065190     -0.080449     -0.229165
      8.44711      0.95776      7.22042         0.073568     -0.003780     -0.014514
      7.89752      1.21757     14.47674        -0.065814     -0.134160     -0.236880
      5.78885      3.58967      3.47989         0.004595      0.011733      0.077055
      5.82152      4.13223     10.79981        -0.196180      0.911972     -0.286552
      8.22723      3.38064      5.37634         0.029674      0.005970      0.092468
      8.14970      3.45174     12.56439        -0.273044      0.120405     -0.394205
      6.13485      6.60862      9.02305        -0.056664     -0.068259      0.130000
      8.50944      5.88563      7.14719         0.012204      0.044971      0.100146
      7.95391      6.41310     15.28724         0.277537      0.299090     -0.225220
      5.86005      8.46696      3.45793         0.001560      0.018511      0.101548
      5.72428      9.00627     10.85230         0.361928     -0.700339      0.514646
      8.32562      8.27961      5.30484         0.009170     -0.019880      0.115312
      8.17185      8.34300     12.77835        -0.113296      0.226318     -0.332966
      9.39950      3.78279     15.25106        -0.085047      0.084259     -0.116602
      5.23904      2.18891     15.25025         0.105995     -0.168858     -0.202593
      5.53294      5.04702     16.54128        -0.025836      0.087971     -0.341869
      0.67119      0.16173      2.42132        -0.005538     -0.012342     -0.042296
      0.76780      0.29346     10.27278        -0.093163     -0.005282     -0.019277
      2.91128      2.35946      6.28834        -0.002315      0.038276     -0.020655
      2.92634      1.79894     12.91419         0.007784      0.109128     -0.103304
      1.47831      2.63152      2.52086         0.014364      0.002048     -0.049880
      1.49556      2.70844      9.72226        -0.030412     -0.126511     -0.054275
      4.04844      4.78404      6.27610         0.011000     -0.113891     -0.067555
      3.44326      4.24123     13.93249        -0.002977      0.030175      0.103961
      4.50654      3.02370      4.31286         0.063596     -0.023905     -0.051775
      4.34341      3.66693     11.26079        -0.573735     -0.716857      1.253496
      2.14386      4.25717      4.55451        -0.079395      0.020457     -0.058055
      1.90335      3.95873     12.03250         0.184177     -0.058062      0.152827
      2.57870      0.69806      8.34730         0.033166      0.000529     -0.024817
      1.45801      0.68921     14.91926         0.103124      0.130027      0.082058
      0.11021      1.42344      7.87481        -0.025246      0.023989     -0.028162
      8.73597      2.26180     15.43400         0.058745      0.086507      0.108195
      0.46855      5.08377      2.57039         0.014353     -0.001642     -0.025748
      0.66453      5.14960     10.10374        -0.267292      0.137326     -0.392502
      2.97805      7.24526      6.28421        -0.024452      0.086796     -0.073296
      3.71848      6.70426     13.17938        -0.041242     -0.439071      0.321843
      1.58928      7.44464      2.49881         0.010539     -0.015893     -0.044328
      1.37728      7.59736      9.65529        -0.048499      0.091060     -0.010047
      4.08337      9.68223      6.28579         0.016247     -0.060012     -0.042274
      3.64663      9.18945     13.85251        -0.006077      0.380412      0.369371
      4.61780      7.90053      4.34818         0.060397      0.008851     -0.048525
      4.25961      8.49336     11.33067         0.239649      0.134199     -0.223631
      2.24916      9.12422      4.50229        -0.072802      0.025656     -0.059589
      1.79711      8.39703     12.16948         0.237812      0.017298      0.179957
      2.67365      5.63953      8.39714         0.036361      0.016021     -0.063764
      0.25361      6.27231      7.66067        -0.001523      0.044195     -0.076249
      8.99641      5.24907     15.92851         0.013437      0.019141      0.059031
      5.41072      9.63904      2.44869         0.024293     -0.013237     -0.037430
      5.58200      0.79556     10.34351         0.072363     -0.033647      0.256092
      7.93904      1.91280      6.00913        -0.026949      0.065611     -0.028705
      7.62863      1.97367     13.04030        -0.004030     -0.065392      0.154517
      6.31234      2.32119      2.53686        -0.009458     -0.008290     -0.039452
      6.39338      3.17739      9.61049         0.068037     -0.055090      0.210484
      8.53974      4.34863      6.64330        -0.014555     -0.110897     -0.089532
      8.97635      4.18799     13.72741         0.129850      0.075051      0.218368
      9.47558      3.22251      4.35528         0.092545     -0.017407     -0.079294
      9.19630      3.19497     11.41241         1.014335     -0.312346     -1.629807
      6.95325      3.96298      4.55802        -0.067626      0.018873     -0.054040
      6.85659      4.26349     12.04971         0.253364     -0.143384      0.166474
      7.36775      0.96360      8.43014        -0.098553      0.029870      0.069199
      6.47924      1.04907     15.29473        -0.164968      0.101165      0.047276
      4.92637      1.82554      7.91693         0.045874      0.018578      0.059955
      3.80357      1.46821     15.50030        -0.040503     -0.000261      0.019767
      5.37401      4.77851      2.47698         0.013553      0.011648     -0.052299
      5.70209      5.65574     10.26315        -0.222111      0.041024     -0.347258
      8.02405      6.79255      5.89061        -0.021038      0.079024     -0.070351
      8.13556      7.01333     13.73783         0.088555     -0.213079      0.234802
      6.35244      7.18407      2.51896         0.016684      0.001667     -0.040103
      6.29235      8.10836      9.62738        -0.017487      0.124635     -0.057445
      8.64195      9.21814      6.59683         0.002221     -0.067395     -0.058085
      8.58205      9.54589     13.93962         0.058787      0.096892      0.050718
      9.57290      8.14634      4.28435         0.100796     -0.006657     -0.079093
      9.10077      8.08767     11.38626        -0.908549      0.421106      1.984749
      7.05564      8.87635      4.48975        -0.087142      0.048039     -0.080470
      6.72857      8.83673     12.16434         0.137349     -0.029169      0.105637
      7.53745      6.07474      8.42896         0.002073     -0.017205     -0.031372
      6.52601      5.68049     15.34712        -0.111979     -0.240889     -0.213774
      5.04257      6.65376      7.83014        -0.029109      0.016043     -0.085740
      4.19230      5.81778     15.77746        -0.211458      0.110094      0.144562
      5.37073      3.41331     16.28466         0.035948      0.151208      0.002770
      5.25122      2.63202     13.64967        -0.142349      0.077754      0.184287
      8.12665      7.62536     16.38904        -0.004533     -0.094887     -0.073693
      1.17821      3.58456     15.77252         0.065890     -0.004427      0.024345
      1.74429      6.33956     14.78360         0.365019     -0.130438      0.056476
      6.57608      5.08017     17.86349        -0.272397      0.332295      0.113742
      4.27393      5.66956     18.06529         0.127388     -0.084283      0.161899
      0.97890      1.10553      2.51757        -0.000629     -0.007305      0.008019
      1.91994      2.91559      1.70414         0.005826     -0.010236      0.024354
      0.90863      5.97807      2.57133        -0.003479     -0.014432      0.013279
      2.02044      7.69333      1.66475        -0.000276     -0.009673      0.042032
      5.74587      0.83143      2.53578         0.000896     -0.017370     -0.009900
      6.68857      2.58671      1.68167         0.000525     -0.004049      0.028012
      5.74850      5.70069      2.54215         0.005042     -0.012235      0.009608
      6.74205      7.43679      1.66582         0.008256     -0.014324      0.035621
      5.97053      2.20894     13.13273         0.081446     -0.015272     -0.062617
      0.76955      0.14376     14.50146        -0.174337     -0.128334     -0.103167
      7.52763      8.38452     16.28516         0.071321      0.000931     -0.005224
      1.44723      2.64333     15.78864         0.074733     -0.032557      0.007966
      1.24908      5.94615     15.52433         0.025112     -0.009103      0.042258
      7.53410      5.14945     17.69812        -0.195110     -0.015218     -0.147261
      4.89740      6.10666     18.69182        -0.320223     -0.070386     -0.187077
      3.73836      6.31004     17.52149         0.373581     -0.264464      0.478993
 -----------------------------------------------------------------------------------
    total drift:                                0.050274      0.033899      0.042696


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -846.1204343176 eV

  energy  without entropy=     -846.2656468734  energy(sigma->0) =     -846.16883850
 


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




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



volume of typ            1:     8.0 %

volume of typ            2:     5.1 %

volume of typ            3:     0.1 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.618   0.980   0.516   2.115
    2        0.619   0.978   0.513   2.110
    3        0.631   0.985   0.502   2.118
    4        0.627   0.982   0.504   2.113
    5        0.625   1.001   0.534   2.160
    6        0.619   0.975   0.509   2.103
    7        0.605   0.928   0.474   2.007
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.623   0.972   0.496   2.091
   11        0.627   0.983   0.505   2.115
   12        0.620   0.983   0.517   2.120
   13        0.619   0.974   0.508   2.102
   14        0.626   0.996   0.526   2.148
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.619   0.950   0.475   2.044
   18        0.629   0.982   0.501   2.112
   19        0.622   0.987   0.520   2.129
   20        0.617   0.981   0.520   2.118
   21        0.636   1.030   0.555   2.220
   22        0.619   0.988   0.526   2.133
   23        0.621   0.988   0.524   2.133
   24        0.620   0.944   0.468   2.032
   25        0.629   0.982   0.501   2.112
   26        0.616   0.967   0.503   2.085
   27        0.617   0.980   0.519   2.116
   28        0.599   0.889   0.430   1.919
   29        0.624   0.960   0.477   2.061
   30        0.623   0.965   0.486   2.074
   31        0.590   0.876   0.433   1.899
   32        1.238   2.973   0.009   4.221
   33        1.232   2.999   0.005   4.236
   34        1.234   2.988   0.006   4.228
   35        1.237   2.975   0.006   4.218
   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   3.007   0.006   4.249
   40        1.235   2.990   0.006   4.230
   41        1.234   2.978   0.005   4.217
   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   2.973   0.010   4.222
   46        1.230   3.006   0.005   4.241
   47        1.236   2.964   0.006   4.206
   48        1.238   2.973   0.009   4.220
   49        1.232   2.999   0.005   4.236
   50        1.234   2.989   0.006   4.229
   51        1.237   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   2.990   0.007   4.238
   56        1.235   2.991   0.006   4.231
   57        1.232   3.002   0.005   4.240
   58        1.234   2.992   0.005   4.231
   59        1.233   2.992   0.005   4.230
   60        1.235   2.990   0.006   4.231
   61        1.233   3.001   0.005   4.240
   62        1.241   2.948   0.006   4.195
   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        1.243   2.990   0.007   4.239
   67        1.238   2.973   0.010   4.221
   68        1.236   2.988   0.006   4.230
   69        1.233   3.002   0.005   4.240
   70        1.241   2.998   0.007   4.246
   71        1.230   3.005   0.005   4.240
   72        1.233   3.020   0.006   4.258
   73        1.233   2.995   0.005   4.233
   74        1.237   2.995   0.006   4.239
   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        1.242   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   4.236
   82        1.229   2.970   0.005   4.203
   83        1.238   2.972   0.010   4.220
   84        1.233   2.999   0.006   4.238
   85        1.232   3.000   0.005   4.237
   86        1.233   2.947   0.005   4.184
   87        1.229   3.008   0.004   4.242
   88        1.239   2.953   0.006   4.197
   89        1.233   2.994   0.005   4.232
   90        1.229   2.979   0.004   4.213
   91        1.231   3.009   0.005   4.244
   92        1.241   2.981   0.006   4.228
   93        1.230   3.008   0.005   4.243
   94        1.237   2.969   0.005   4.211
   95        1.230   2.990   0.005   4.225
   96        1.245   2.981   0.010   4.236
   97        1.244   2.950   0.011   4.205
   98        1.246   2.959   0.011   4.215
   99        1.244   2.952   0.010   4.206
  100        1.241   2.956   0.010   4.207
  101        1.250   2.947   0.014   4.210
  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        0.148   0.006   0.000   0.154
  111        0.149   0.006   0.000   0.155
  112        0.153   0.006   0.000   0.159
  113        0.148   0.006   0.000   0.154
  114        0.151   0.006   0.000   0.157
  115        0.152   0.006   0.000   0.158
  116        0.148   0.005   0.000   0.154
  117        0.143   0.005   0.000   0.149
--------------------------------------------------
tot         108.08  239.22   16.07  363.38
 

 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):     1068.277
                            User time (sec):      859.834
                          System time (sec):      208.444
                         Elapsed time (sec):     1068.966
  
                   Maximum memory used (kb):      948392.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       328190
                          Major page faults:            0
                 Voluntary context switches:        25733