iterations/neb0_image05_iter81_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 2025.07.02  03:54:52
 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  78 1.64  35 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  0.335  0.591  0.616-  39 1.61  94 1.63  99 1.63  51 1.64
  11  0.111  0.895  0.147-  32 1.61  87 1.62  58 1.63  52 1.67
  12  0.086  0.875  0.464-  53 1.62  33 1.62  88 1.63  59 1.63
  13  0.357  0.871  0.228-  58 1.62  56 1.63  54 1.63  50 1.63
  14  0.343  0.838  0.539-  57 1.61  51 1.61  59 1.63  55 1.63
  15  0.622  0.173  0.387-  75 1.62  77 1.62  68 1.63  64 1.63
  16  0.867  0.098  0.308-  46 1.62  75 1.62  85 1.62  65 1.62
  17  0.810  0.125  0.618-  66 1.64  47 1.65  76 1.65  86 1.66
  18  0.594  0.368  0.149-  79 1.61  73 1.63  40 1.63  67 1.67
  19  0.597  0.424  0.461-  41 1.62  80 1.62  68 1.63  74 1.63
  20  0.844  0.347  0.229-  71 1.62  73 1.62  65 1.62  69 1.62
  21  0.837  0.355  0.536-  72 1.57  74 1.61  70 1.61  66 1.65
  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  0.819  0.660  0.652-  92 1.63  97 1.64  82 1.66  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  0.838  0.858  0.545-  90 1.63  82 1.65  88 1.69  86 1.73
  29  0.965  0.389  0.651-  98 1.62  70 1.64  62 1.67  47 1.67
  30  0.537  0.225  0.651-  95 1.62  78 1.62  96 1.66  76 1.68
  31  0.569  0.520  0.705-  95 1.66  92 1.68 100 1.70  94 1.73 101 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  0.184  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  0.352  0.434  0.595-  10 1.61   7 1.63
  40  0.462  0.310  0.184-   6 1.63  18 1.63
  41  0.446  0.376  0.481-  19 1.62   7 1.67
  42  0.220  0.437  0.194-   6 1.63   4 1.63
  43  0.196  0.406  0.514-   5 1.59   7 1.64
  44  0.265  0.072  0.356-   1 1.63   2 1.63
  45  0.149  0.071  0.636- 111 0.97   3 1.63
  46  0.011  0.146  0.336-  16 1.62   1 1.62
  47  0.896  0.232  0.659-  17 1.65  29 1.67
  48  0.048  0.522  0.110- 104 1.00   4 1.61
  49  0.068  0.528  0.431-   5 1.63   8 1.63
  50  0.306  0.744  0.268-   9 1.63  13 1.63
  51  0.381  0.687  0.562-  14 1.61  10 1.64
  52  0.163  0.764  0.107- 105 0.97  11 1.67
  53  0.141  0.780  0.412-  12 1.62   8 1.62
  54  0.419  0.994  0.268-   2 1.63  13 1.63
  55  0.374  0.943  0.592-   3 1.63  14 1.63
  56  0.474  0.811  0.186-  13 1.63  25 1.63
  57  0.437  0.872  0.484-  14 1.61  26 1.62
  58  0.231  0.936  0.192-  13 1.62  11 1.63
  59  0.184  0.862  0.520-  14 1.63  12 1.63
  60  0.274  0.579  0.358-   8 1.63   9 1.63
  61  0.026  0.644  0.327-  23 1.62   8 1.62
  62  0.924  0.540  0.680-  29 1.67  24 1.69
  63  0.555  0.989  0.105- 106 1.00  25 1.61
  64  0.573  0.082  0.442-  26 1.62  15 1.63
  65  0.815  0.196  0.256-  16 1.62  20 1.62
  66  0.782  0.203  0.557-  17 1.64  21 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  0.431  0.586-  21 1.61  29 1.64
  71  0.972  0.331  0.186-  20 1.62   4 1.62
  72  0.944  0.328  0.487-  21 1.57   5 1.63
  73  0.714  0.407  0.195-  20 1.62  18 1.63
  74  0.704  0.437  0.514-  21 1.61  19 1.63
  75  0.756  0.099  0.360-  15 1.62  16 1.62
  76  0.664  0.109  0.653-  17 1.65  30 1.68
  77  0.506  0.187  0.338-  15 1.62   2 1.62
  78  0.389  0.152  0.662-  30 1.62   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  0.836  0.720  0.586-  28 1.65  24 1.66
  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  0.880  0.980  0.595-  17 1.66  28 1.73
  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 1.63  26 1.66
  91  0.774  0.623  0.360-  22 1.61  23 1.62
  92  0.671  0.582  0.653-  24 1.63  31 1.68
  93  0.517  0.683  0.334-  22 1.62   9 1.62
  94  0.429  0.599  0.674-  10 1.63  31 1.73
  95  0.551  0.352  0.695-  30 1.62  31 1.66
  96  0.538  0.272  0.583- 110 0.98  30 1.66
  97  0.835  0.783  0.700- 112 0.97  24 1.64
  98  0.121  0.369  0.673- 113 0.98  29 1.62
  99  0.183  0.650  0.632- 114 0.97  10 1.63
 100  0.675  0.530  0.762- 115 0.97  31 1.70
 101  0.440  0.576  0.771- 117 0.98 116 0.99  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  0.612  0.228  0.561-  96 0.98
 111  0.078  0.015  0.619-  45 0.97
 112  0.775  0.862  0.695-  97 0.97
 113  0.150  0.272  0.674-  98 0.98
 114  0.131  0.610  0.663-  99 0.97
 115  0.771  0.527  0.753- 100 0.97
 116  0.505  0.622  0.798- 101 0.99
 117  0.380  0.639  0.750- 101 0.98
 
  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
     0.301082710  0.087766230  0.608329660
     0.097837850  0.396884080  0.149675610
     0.090833690  0.381338180  0.462566510
     0.348877110  0.370226080  0.228628800
     0.342923920  0.345482470  0.536064560
     0.126263950  0.630565070  0.381973250
     0.377020630  0.623635060  0.306661370
     0.335229020  0.590822940  0.616161590
     0.110924510  0.895398760  0.146582620
     0.085695800  0.875370290  0.463563250
     0.357028540  0.871129810  0.228494140
     0.343377500  0.838370550  0.538704720
     0.622203930  0.172576020  0.386729050
     0.866874770  0.098288940  0.308200490
     0.809617900  0.125424350  0.617998700
     0.594074430  0.368386390  0.148537670
     0.597427490  0.424065810  0.460984870
     0.844310140  0.346934370  0.229486500
     0.836514250  0.355047980  0.536081870
     0.629582630  0.678201850  0.385145050
     0.873272220  0.604005720  0.305074550
     0.818919280  0.660019210  0.652048360
     0.601381020  0.868912000  0.147600060
     0.587447680  0.924258020  0.463225340
     0.854407730  0.849685990  0.226434890
     0.838410280  0.857535680  0.544941550
     0.964764250  0.388741060  0.650982030
     0.536823220  0.225367100  0.651130350
     0.568597090  0.520254110  0.704881560
     0.068880470  0.016597420  0.103352750
     0.078795040  0.030116140  0.438489050
     0.298766660  0.242137380  0.268415090
     0.300429800  0.184425000  0.550793280
     0.151710360  0.270056660  0.107601940
     0.153480100  0.277950270  0.414990090
     0.415466680  0.490956790  0.267892510
     0.352197110  0.434357820  0.595024700
     0.462478430  0.310303500  0.184092420
     0.445737650  0.376314110  0.480661710
     0.220011690  0.436887430  0.194407420
     0.195780750  0.405765340  0.513654600
     0.264636230  0.071637870  0.356300840
     0.149067950  0.070538140  0.636495150
     0.011309780  0.146078830  0.336132900
     0.896177360  0.232494470  0.659052960
     0.048084850  0.521716000  0.109715960
     0.068196260  0.528471950  0.431273550
     0.305619540  0.743536570  0.268238630
     0.380605850  0.686854790  0.561957750
     0.163098530  0.763997970  0.106660480
     0.141341520  0.779670260  0.412131620
     0.419051070  0.993628100  0.268306190
     0.373866840  0.942760180  0.591699500
     0.473896150  0.810783380  0.185600020
     0.437137360  0.871621810  0.483644420
     0.230817350  0.936363140  0.192178080
     0.184389230  0.862448970  0.519646270
     0.274380060  0.578750610  0.358428320
     0.026026410  0.643688400  0.326992240
     0.923859220  0.539578990  0.680408550
     0.555269620  0.989196100  0.104521440
     0.572846940  0.081643320  0.441507980
     0.814734990  0.196299270  0.256496980
     0.782202260  0.203329820  0.557054080
     0.647796590  0.238209030  0.108284560
     0.656113790  0.326076100  0.410219240
     0.876381810  0.446273250  0.283566260
     0.921212680  0.430525070  0.585834730
     0.972420920  0.330706880  0.185903040
     0.943760340  0.327880310  0.487133410
     0.713569880  0.406696550  0.194557140
     0.703790780  0.437462880  0.514332830
     0.756106810  0.098888730  0.359836870
     0.663768180  0.109255390  0.653236450
     0.505562790  0.187344010  0.337930610
     0.389286970  0.152201100  0.661592090
     0.551502030  0.490389150  0.105728730
     0.585170850  0.580413760  0.438077880
     0.823459700  0.697077910  0.251438030
     0.836173580  0.720136720  0.586230580
     0.651912480  0.737256710  0.107520710
     0.645745510  0.832111690  0.410940420
     0.886870190  0.946000990  0.281582690
     0.880430320  0.980264200  0.595179050
     0.982408670  0.836009010  0.182875660
     0.933956330  0.829988440  0.486017190
     0.724076780  0.910925840  0.191642820
     0.690527030  0.906756620  0.519277100
     0.773522520  0.623413830  0.359786520
     0.671376250  0.581729650  0.653253450
     0.517488120  0.682834440  0.334225970
     0.429044850  0.599383840  0.673706510
     0.551036590  0.352083550  0.695266610
     0.537883630  0.271702410  0.582880910
     0.835478600  0.783212750  0.699556380
     0.121026430  0.368512770  0.673393010
     0.182805840  0.649799220  0.631852700
     0.674676660  0.530164060  0.762153160
     0.440132260  0.576467860  0.771453110
     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
     0.611504410  0.227884050  0.561041790
     0.077990810  0.014790780  0.618990770
     0.774994700  0.861763650  0.695382470
     0.149595100  0.272035320  0.673801110
     0.130708780  0.609697740  0.663005290
     0.771475180  0.527380250  0.752526750
     0.504545420  0.622015290  0.797765700
     0.380073730  0.638852590  0.749954160

  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
   0.30108271  0.08776623  0.60832966
   0.09783785  0.39688408  0.14967561
   0.09083369  0.38133818  0.46256651
   0.34887711  0.37022608  0.22862880
   0.34292392  0.34548247  0.53606456
   0.12626395  0.63056507  0.38197325
   0.37702063  0.62363506  0.30666137
   0.33522902  0.59082294  0.61616159
   0.11092451  0.89539876  0.14658262
   0.08569580  0.87537029  0.46356325
   0.35702854  0.87112981  0.22849414
   0.34337750  0.83837055  0.53870472
   0.62220393  0.17257602  0.38672905
   0.86687477  0.09828894  0.30820049
   0.80961790  0.12542435  0.61799870
   0.59407443  0.36838639  0.14853767
   0.59742749  0.42406581  0.46098487
   0.84431014  0.34693437  0.22948650
   0.83651425  0.35504798  0.53608187
   0.62958263  0.67820185  0.38514505
   0.87327222  0.60400572  0.30507455
   0.81891928  0.66001921  0.65204836
   0.60138102  0.86891200  0.14760006
   0.58744768  0.92425802  0.46322534
   0.85440773  0.84968599  0.22643489
   0.83841028  0.85753568  0.54494155
   0.96476425  0.38874106  0.65098203
   0.53682322  0.22536710  0.65113035
   0.56859709  0.52025411  0.70488156
   0.06888047  0.01659742  0.10335275
   0.07879504  0.03011614  0.43848905
   0.29876666  0.24213738  0.26841509
   0.30042980  0.18442500  0.55079328
   0.15171036  0.27005666  0.10760194
   0.15348010  0.27795027  0.41499009
   0.41546668  0.49095679  0.26789251
   0.35219711  0.43435782  0.59502470
   0.46247843  0.31030350  0.18409242
   0.44573765  0.37631411  0.48066171
   0.22001169  0.43688743  0.19440742
   0.19578075  0.40576534  0.51365460
   0.26463623  0.07163787  0.35630084
   0.14906795  0.07053814  0.63649515
   0.01130978  0.14607883  0.33613290
   0.89617736  0.23249447  0.65905296
   0.04808485  0.52171600  0.10971596
   0.06819626  0.52847195  0.43127355
   0.30561954  0.74353657  0.26823863
   0.38060585  0.68685479  0.56195775
   0.16309853  0.76399797  0.10666048
   0.14134152  0.77967026  0.41213162
   0.41905107  0.99362810  0.26830619
   0.37386684  0.94276018  0.59169950
   0.47389615  0.81078338  0.18560002
   0.43713736  0.87162181  0.48364442
   0.23081735  0.93636314  0.19217808
   0.18438923  0.86244897  0.51964627
   0.27438006  0.57875061  0.35842832
   0.02602641  0.64368840  0.32699224
   0.92385922  0.53957899  0.68040855
   0.55526962  0.98919610  0.10452144
   0.57284694  0.08164332  0.44150798
   0.81473499  0.19629927  0.25649698
   0.78220226  0.20332982  0.55705408
   0.64779659  0.23820903  0.10828456
   0.65611379  0.32607610  0.41021924
   0.87638181  0.44627325  0.28356626
   0.92121268  0.43052507  0.58583473
   0.97242092  0.33070688  0.18590304
   0.94376034  0.32788031  0.48713341
   0.71356988  0.40669655  0.19455714
   0.70379078  0.43746288  0.51433283
   0.75610681  0.09888873  0.35983687
   0.66376818  0.10925539  0.65323645
   0.50556279  0.18734401  0.33793061
   0.38928697  0.15220110  0.66159209
   0.55150203  0.49038915  0.10572873
   0.58517085  0.58041376  0.43807788
   0.82345970  0.69707791  0.25143803
   0.83617358  0.72013672  0.58623058
   0.65191248  0.73725671  0.10752071
   0.64574551  0.83211169  0.41094042
   0.88687019  0.94600099  0.28158269
   0.88043032  0.98026420  0.59517905
   0.98240867  0.83600901  0.18287566
   0.93395633  0.82998844  0.48601719
   0.72407678  0.91092584  0.19164282
   0.69052703  0.90675662  0.51927710
   0.77352252  0.62341383  0.35978652
   0.67137625  0.58172965  0.65325345
   0.51748812  0.68283444  0.33422597
   0.42904485  0.59938384  0.67370651
   0.55103659  0.35208355  0.69526661
   0.53788363  0.27170241  0.58288091
   0.83547860  0.78321275  0.69955638
   0.12102643  0.36851277  0.67339301
   0.18280584  0.64979922  0.63185270
   0.67467666  0.53016406  0.76215316
   0.44013226  0.57646786  0.77145311
   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
   0.61150441  0.22788405  0.56104179
   0.07799081  0.01479078  0.61899077
   0.77499470  0.86176365  0.69538247
   0.14959510  0.27203532  0.67380111
   0.13070878  0.60969774  0.66300529
   0.77147518  0.52738025  0.75252675
   0.50454542  0.62201529  0.79776570
   0.38007373  0.63885259  0.74995416
 
 position of ions in cartesian coordinates  (Angst):
   1.22250913  1.26131072  9.04343871
   3.61638795  1.20185624  7.19583206
   2.93384627  0.85522223 14.25175261
   0.95336332  3.86736548  3.50655229
   0.88511254  3.71588125 10.83686017
   3.39957020  3.60760140  5.35624237
   3.34156041  3.36649174 12.55874897
   1.23035633  6.14442782  8.94874707
   3.67380967  6.07689959  7.18436444
   3.26657884  5.75716779 14.43523656
   1.08088392  8.72505205  3.43409071
   0.83504730  8.52988822 10.86021148
   3.47900034  8.48856763  5.35308759
   3.34598024  8.16935092 12.62060179
   6.06295420  1.68163596  9.06016443
   8.44710516  0.95775888  7.22042246
   7.88917590  1.22217500 14.47827578
   5.78885135  3.58967487  3.47989300
   5.82152464  4.13223295 10.79980602
   8.22722818  3.38063952  5.37633629
   8.15126254  3.45970113 12.55915450
   6.13485461  6.60861585  9.02305498
   8.50944396  5.88562502  7.14718893
   7.97981152  6.43143839 15.27598032
   5.86004910  8.46695658  3.45792697
   5.72427818  9.00626591 10.85229503
   8.32562233  8.27961219  5.30484414
   8.16973806  8.35610208 12.76671625
   9.40097158  3.78801729 15.25099868
   5.23097724  2.19604914 15.25447348
   5.54059200  5.06952253 16.51373963
   0.67119334  0.16173057  2.42131515
   0.76780408  0.29346131 10.27278115
   2.91127794  2.35946411  6.28834284
   2.92748411  1.79709622 12.90380871
   1.47831430  2.63151851  2.52086382
   1.49555921  2.70843637  9.72225503
   4.04844028  4.78404007  6.27610000
   3.43192134  4.23252159 13.94004826
   4.50653782  3.02369660  4.31285831
   4.34341030  3.66692511 11.26078873
   2.14386431  4.25717092  4.55451483
   1.90775028  3.95390732 12.03373560
   2.57870011  0.69806233  8.34730206
   1.45256581  0.68734621 14.91160470
   0.11020612  1.42343886  7.87481402
   8.73263897  2.26550051 15.44008185
   0.46855417  5.08376765  2.57039040
   0.66452618  5.14959979 10.10373872
   2.97805460  7.24525827  6.28420879
   3.70874520  6.69293287 13.16536634
   1.58928427  7.44464070  2.49880759
   1.37727700  7.59735651  9.65528771
   4.08336772  9.68223017  6.28579156
   3.64307813  9.18655688 13.86214654
   4.61779573  7.90053271  4.34817788
   4.25960632  8.49336184 11.33066671
   2.24915812  9.12422207  4.50228656
   1.79674766  8.40397875 12.17410653
   2.67364711  5.63953114  8.39714398
   0.25360967  6.27230575  7.66066956
   9.00237987  5.25783034 15.94039378
   5.41072486  9.63904334  2.44869485
   5.58200389  0.79555864 10.34350767
   7.93903846  1.91280290  6.00912917
   7.62202913  1.98131083 13.05048473
   6.31233727  2.32118502  2.53685602
   6.39338273  3.17738986  9.61048508
   8.53974480  4.34862936  6.64329960
   8.97659114  4.19517405 13.72474859
   9.47558062  3.22251366  4.35527693
   9.19630276  3.19497066 11.41240565
   6.95325325  3.96298133  4.55802242
   6.85796257  4.26277829 12.04962495
   7.36774671  0.96360343  8.43014304
   6.46796955  1.06461948 15.30381451
   4.92636561  1.82553998  7.91693019
   3.79333681  1.48309622 15.49956778
   5.37401226  4.77850880  2.47697885
   5.70209202  5.65573741 10.26314839
   8.02405482  6.79255022  5.89060971
   8.14794294  7.01724264 13.73402243
   6.35244382  7.18406530  2.51896079
   6.29235089  8.10836258  9.62738066
   8.64194693  9.21813637  6.59682915
   8.57919478  9.55200805 13.94366433
   9.57290445  8.14633932  4.28435244
   9.10076935  8.08767296 11.38625520
   7.05563585  8.87635288  4.48974666
   6.72871635  8.83572667 12.16545773
   7.53745096  6.07474385  8.42896346
   6.54210502  5.66855986 15.30421279
   5.04256984  6.65375729  7.83013907
   4.18075031  5.84058794 15.78338053
   5.36947686  3.43081478 16.28848365
   5.24131021  2.64755523 13.65554744
   8.14117083  7.63187566 16.38898301
   1.17932026  3.59090635 15.77603595
   1.78131860  6.33185154 14.80284286
   6.57426527  5.16608825 17.85548034
   4.28878958  5.61728730 18.07335660
   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
   5.95869465  2.22057511 13.14390752
   0.75996741  0.14412609 14.50151768
   7.55179636  8.39730077 16.29119798
   1.45770252  2.65079921 15.78559679
   1.27366818  5.94108988 15.53267577
   7.51750103  5.13896192 17.62995589
   4.91645203  6.06111603 18.68979953
   3.70356005  6.22518407 17.56968608
 


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


 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   426137. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12071. kBytes
   fftplans  :      26030. kBytes
   grid      :      58576. kBytes
   one-center:        359. kBytes
   wavefun   :     299101. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 31   NGY = 31   NGZ = 77
  (NGX  = 96   NGY  = 96   NGZ  =240)
  gives a total of  73997 points

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


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


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


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


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



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



 eigenvalue-minimisations  :  2901
 total energy-change (2. order) : 0.4227305E+04  (-0.2387647E+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  =     46202.21013992
  -Hartree energ DENC   =    -76310.35704954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.24623688
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01331976
  eigenvalues    EBANDS =     -1937.86714521
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4227.30541821 eV

  energy without entropy =     4227.29209845  energy(sigma->0) =     4227.30097829


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




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



 eigenvalue-minimisations  :  3366
 total energy-change (2. order) :-0.4655885E+04  (-0.4559283E+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  =     46202.21013992
  -Hartree energ DENC   =    -76310.35704954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.24623688
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02172299
  eigenvalues    EBANDS =     -6593.76025321
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -428.57928656 eV

  energy without entropy =     -428.60100956  energy(sigma->0) =     -428.58652756


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.5139092E+03  (-0.5116831E+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  =     46202.21013992
  -Hartree energ DENC   =    -76310.35704954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.24623688
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.07211259
  eigenvalues    EBANDS =     -7107.71984808
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -942.48849183 eV

  energy without entropy =     -942.56060443  energy(sigma->0) =     -942.51252936


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.1232157E+02  (-0.1227400E+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  =     46202.21013992
  -Hartree energ DENC   =    -76310.35704954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.24623688
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.07937503
  eigenvalues    EBANDS =     -7120.04867906
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -954.81006037 eV

  energy without entropy =     -954.88943540  energy(sigma->0) =     -954.83651872


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




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



 eigenvalue-minimisations  :  3201
 total energy-change (2. order) :-0.4057908E+00  (-0.4052634E+00)
 number of electron     559.9999922 magnetization 
 augmentation part       51.8875231 magnetization 

 Broyden mixing:
  rms(total) = 0.81094E+01    rms(broyden)= 0.81038E+01
  rms(prec ) = 0.84216E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46202.21013992
  -Hartree energ DENC   =    -76310.35704954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.24623688
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.07808098
  eigenvalues    EBANDS =     -7120.45317577
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.21585114 eV

  energy without entropy =     -955.29393211  energy(sigma->0) =     -955.24187813


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) : 0.1080137E+03  (-0.4696844E+02)
 number of electron     559.9999931 magnetization 
 augmentation part       42.2556768 magnetization 

 Broyden mixing:
  rms(total) = 0.37464E+01    rms(broyden)= 0.37441E+01
  rms(prec ) = 0.37799E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1342
  1.1342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46202.21013992
  -Hartree energ DENC   =    -77629.04382759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.98673419
  PAW double counting   =     45821.13928845   -45424.46283828
  entropy T*S    EENTRO =         0.12211644
  eigenvalues    EBANDS =     -5753.87088555
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.20210143 eV

  energy without entropy =     -847.32421787  energy(sigma->0) =     -847.24280691


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




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



 eigenvalue-minimisations  :  3552
 total energy-change (2. order) : 0.4850172E+00  (-0.1468932E+01)
 number of electron     559.9999929 magnetization 
 augmentation part       41.5657874 magnetization 

 Broyden mixing:
  rms(total) = 0.14615E+01    rms(broyden)= 0.14612E+01
  rms(prec ) = 0.14923E+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  =     46202.21013992
  -Hartree energ DENC   =    -77849.66482880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1811.11530599
  PAW double counting   =     65326.68799498   -64929.68791084
  entropy T*S    EENTRO =         0.10678210
  eigenvalues    EBANDS =     -5544.20173851
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.71708418 eV

  energy without entropy =     -846.82386628  energy(sigma->0) =     -846.75267822


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




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



 eigenvalue-minimisations  :  3399
 total energy-change (2. order) : 0.3611699E+00  (-0.1762936E+00)
 number of electron     559.9999928 magnetization 
 augmentation part       41.7804756 magnetization 

 Broyden mixing:
  rms(total) = 0.62097E+00    rms(broyden)= 0.62091E+00
  rms(prec ) = 0.63965E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4934
  1.0593  1.0593  2.3616

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46202.21013992
  -Hartree energ DENC   =    -77962.30134385
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1814.97794907
  PAW double counting   =     75143.34508986   -74746.38314862
  entropy T*S    EENTRO =         0.01866932
  eigenvalues    EBANDS =     -5434.94044095
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.35591427 eV

  energy without entropy =     -846.37458359  energy(sigma->0) =     -846.36213738


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) : 0.8949330E-01  (-0.7144601E-01)
 number of electron     559.9999928 magnetization 
 augmentation part       41.7278303 magnetization 

 Broyden mixing:
  rms(total) = 0.11581E+00    rms(broyden)= 0.11575E+00
  rms(prec ) = 0.13015E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4331
  2.4770  0.9431  1.2006  1.1115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46202.21013992
  -Hartree energ DENC   =    -78087.53428097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.32010046
  PAW double counting   =     82583.67808001   -82187.25039642
  entropy T*S    EENTRO =         0.01830324
  eigenvalues    EBANDS =     -5314.42553820
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.26642097 eV

  energy without entropy =     -846.28472422  energy(sigma->0) =     -846.27252205


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




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



 eigenvalue-minimisations  :  3129
 total energy-change (2. order) : 0.1452319E-01  (-0.1481585E-01)
 number of electron     559.9999928 magnetization 
 augmentation part       41.6744516 magnetization 

 Broyden mixing:
  rms(total) = 0.81020E-01    rms(broyden)= 0.80935E-01
  rms(prec ) = 0.92401E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3716
  2.5349  1.3455  1.0349  0.9714  0.9714

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46202.21013992
  -Hartree energ DENC   =    -78124.08127574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.39540502
  PAW double counting   =     82787.23708166   -82390.83201699
  entropy T*S    EENTRO =         0.03347330
  eigenvalues    EBANDS =     -5278.93187595
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.25189779 eV

  energy without entropy =     -846.28537109  energy(sigma->0) =     -846.26305555


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




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



 eigenvalue-minimisations  :  3147
 total energy-change (2. order) : 0.1258966E-01  (-0.3084766E-02)
 number of electron     559.9999928 magnetization 
 augmentation part       41.6896548 magnetization 

 Broyden mixing:
  rms(total) = 0.45901E-01    rms(broyden)= 0.45872E-01
  rms(prec ) = 0.57373E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4008
  2.5078  1.8177  1.0395  0.9694  1.0352  1.0352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46202.21013992
  -Hartree energ DENC   =    -78140.98622662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.55680079
  PAW double counting   =     82622.07805803   -82225.57682145
  entropy T*S    EENTRO =         0.04175787
  eigenvalues    EBANDS =     -5262.28018765
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.23930812 eV

  energy without entropy =     -846.28106599  energy(sigma->0) =     -846.25322741


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




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



 eigenvalue-minimisations  :  3147
 total energy-change (2. order) : 0.6606893E-02  (-0.9407625E-03)
 number of electron     559.9999927 magnetization 
 augmentation part       41.6769049 magnetization 

 Broyden mixing:
  rms(total) = 0.34623E-01    rms(broyden)= 0.34506E-01
  rms(prec ) = 0.44542E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2875
  2.5590  1.7626  1.0237  1.0237  1.0072  0.8182  0.8182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46202.21013992
  -Hartree energ DENC   =    -78161.25470690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.76850965
  PAW double counting   =     82304.82044495   -81908.27719931
  entropy T*S    EENTRO =         0.04238196
  eigenvalues    EBANDS =     -5242.25944247
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.23270123 eV

  energy without entropy =     -846.27508319  energy(sigma->0) =     -846.24682855


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




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



 eigenvalue-minimisations  :  3516
 total energy-change (2. order) : 0.1575459E-02  (-0.6499297E-03)
 number of electron     559.9999928 magnetization 
 augmentation part       41.6822551 magnetization 

 Broyden mixing:
  rms(total) = 0.23800E-01    rms(broyden)= 0.23650E-01
  rms(prec ) = 0.34623E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3067
  2.6471  2.3780  1.0086  1.0086  1.0329  1.0329  0.8240  0.5215

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46202.21013992
  -Hartree energ DENC   =    -78165.76112195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.78350601
  PAW double counting   =     82295.67300339   -81899.10373775
  entropy T*S    EENTRO =         0.04301329
  eigenvalues    EBANDS =     -5237.79309967
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.23112577 eV

  energy without entropy =     -846.27413906  energy(sigma->0) =     -846.24546353


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




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



 eigenvalue-minimisations  :  3075
 total energy-change (2. order) : 0.2838967E-02  (-0.2989010E-03)
 number of electron     559.9999928 magnetization 
 augmentation part       41.6823947 magnetization 

 Broyden mixing:
  rms(total) = 0.11626E-01    rms(broyden)= 0.11547E-01
  rms(prec ) = 0.20724E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3210
  2.6888  2.4820  1.0574  1.0574  1.1043  1.1043  0.9734  0.9734  0.4477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46202.21013992
  -Hartree energ DENC   =    -78182.59771272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.87953924
  PAW double counting   =     82117.36043831   -81720.74144351
  entropy T*S    EENTRO =         0.04306145
  eigenvalues    EBANDS =     -5221.09948048
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22828680 eV

  energy without entropy =     -846.27134825  energy(sigma->0) =     -846.24264062


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




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



 eigenvalue-minimisations  :  3084
 total energy-change (2. order) :-0.9459929E-03  (-0.2714642E-03)
 number of electron     559.9999928 magnetization 
 augmentation part       41.6832379 magnetization 

 Broyden mixing:
  rms(total) = 0.90923E-02    rms(broyden)= 0.90797E-02
  rms(prec ) = 0.15568E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3759
  2.9608  2.5699  1.6577  1.0613  1.0613  1.0874  1.0874  1.0221  0.7840  0.4667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46202.21013992
  -Hartree energ DENC   =    -78193.54944621
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.91445610
  PAW double counting   =     82104.15576005   -81707.52506128
  entropy T*S    EENTRO =         0.04227601
  eigenvalues    EBANDS =     -5210.19452838
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22923279 eV

  energy without entropy =     -846.27150881  energy(sigma->0) =     -846.24332480


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




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



 eigenvalue-minimisations  :  3291
 total energy-change (2. order) :-0.3981646E-02  (-0.1543722E-03)
 number of electron     559.9999928 magnetization 
 augmentation part       41.6818391 magnetization 

 Broyden mixing:
  rms(total) = 0.52878E-02    rms(broyden)= 0.52754E-02
  rms(prec ) = 0.86181E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4955
  4.0002  2.5821  1.9954  1.5053  1.0101  1.0101  1.0976  1.0976  0.8455  0.8455
  0.4615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46202.21013992
  -Hartree energ DENC   =    -78208.68672210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.96947751
  PAW double counting   =     82112.44596432   -81715.81332841
  entropy T*S    EENTRO =         0.04197381
  eigenvalues    EBANDS =     -5195.11789048
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.23321444 eV

  energy without entropy =     -846.27518826  energy(sigma->0) =     -846.24720571


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




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



 eigenvalue-minimisations  :  3075
 total energy-change (2. order) :-0.3630368E-02  (-0.1757654E-03)
 number of electron     559.9999928 magnetization 
 augmentation part       41.6812170 magnetization 

 Broyden mixing:
  rms(total) = 0.47044E-02    rms(broyden)= 0.46967E-02
  rms(prec ) = 0.60208E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4508
  4.3380  2.6120  2.0849  1.3951  1.0168  1.0168  1.1093  1.1093  0.8275  0.8275
  0.4649  0.6074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46202.21013992
  -Hartree energ DENC   =    -78217.21440117
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.99286205
  PAW double counting   =     82125.70022104   -81729.06893672
  entropy T*S    EENTRO =         0.04228150
  eigenvalues    EBANDS =     -5186.61618242
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.23684481 eV

  energy without entropy =     -846.27912631  energy(sigma->0) =     -846.25093864


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




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



 eigenvalue-minimisations  :  3138
 total energy-change (2. order) :-0.1167706E-02  (-0.2779911E-04)
 number of electron     559.9999928 magnetization 
 augmentation part       41.6810953 magnetization 

 Broyden mixing:
  rms(total) = 0.40778E-02    rms(broyden)= 0.40761E-02
  rms(prec ) = 0.49900E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4683
  4.5106  2.5916  2.2310  0.9799  0.9799  1.4103  1.0332  1.0332  1.0977  1.0977
  0.8303  0.8303  0.4626

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46202.21013992
  -Hartree energ DENC   =    -78218.89418154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.99218408
  PAW double counting   =     82135.39987307   -81738.76972686
  entropy T*S    EENTRO =         0.04245210
  eigenvalues    EBANDS =     -5184.93592426
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.23801251 eV

  energy without entropy =     -846.28046461  energy(sigma->0) =     -846.25216321


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




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



 eigenvalue-minimisations  :  3075
 total energy-change (2. order) :-0.1009931E-02  (-0.9594045E-05)
 number of electron     559.9999928 magnetization 
 augmentation part       41.6809956 magnetization 

 Broyden mixing:
  rms(total) = 0.22995E-02    rms(broyden)= 0.22981E-02
  rms(prec ) = 0.31301E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5848
  5.9213  2.6805  2.3153  1.4754  1.4754  1.0346  1.0346  0.9727  0.9727  1.0355
  1.0083  1.0083  0.7899  0.4627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46202.21013992
  -Hartree energ DENC   =    -78220.33501966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.99440828
  PAW double counting   =     82150.06727590   -81753.43809291
  entropy T*S    EENTRO =         0.04265698
  eigenvalues    EBANDS =     -5183.49756195
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.23902245 eV

  energy without entropy =     -846.28167942  energy(sigma->0) =     -846.25324144


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




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



 eigenvalue-minimisations  :  2661
 total energy-change (2. order) :-0.1227730E-02  (-0.4506344E-05)
 number of electron     559.9999928 magnetization 
 augmentation part       41.6810945 magnetization 

 Broyden mixing:
  rms(total) = 0.15350E-02    rms(broyden)= 0.15332E-02
  rms(prec ) = 0.20251E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6654
  6.6226  2.6677  2.4372  2.4372  1.0791  1.0791  1.0356  1.0356  1.2291  1.1206
  1.1206  1.0036  0.8252  0.8252  0.4627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46202.21013992
  -Hartree energ DENC   =    -78221.97622167
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.99144757
  PAW double counting   =     82158.60166568   -81761.97263721
  entropy T*S    EENTRO =         0.04299794
  eigenvalues    EBANDS =     -5181.85481339
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.24025018 eV

  energy without entropy =     -846.28324812  energy(sigma->0) =     -846.25458282


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




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



 eigenvalue-minimisations  :  2850
 total energy-change (2. order) :-0.5841676E-03  (-0.5778654E-05)
 number of electron     559.9999928 magnetization 
 augmentation part       41.6813270 magnetization 

 Broyden mixing:
  rms(total) = 0.12448E-02    rms(broyden)= 0.12418E-02
  rms(prec ) = 0.15933E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6449
  6.9998  2.7660  2.3767  2.3767  1.4024  1.1211  1.1211  1.0562  1.0562  1.0538
  1.0538  0.8849  0.8849  0.9232  0.7779  0.4627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46202.21013992
  -Hartree energ DENC   =    -78222.49192530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.99065616
  PAW double counting   =     82157.67589848   -81761.04692106
  entropy T*S    EENTRO =         0.04343485
  eigenvalues    EBANDS =     -5181.33928838
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.24083434 eV

  energy without entropy =     -846.28426920  energy(sigma->0) =     -846.25531263


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




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



 eigenvalue-minimisations  :  2850
 total energy-change (2. order) :-0.1591631E-03  (-0.4879945E-05)
 number of electron     559.9999928 magnetization 
 augmentation part       41.6811547 magnetization 

 Broyden mixing:
  rms(total) = 0.10582E-02    rms(broyden)= 0.10547E-02
  rms(prec ) = 0.13552E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6003
  7.0743  2.8991  2.3809  2.2016  1.3903  1.1107  1.1107  1.1076  1.1076  1.0033
  1.0033  0.9625  0.8201  0.8201  0.4627  0.8751  0.8751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46202.21013992
  -Hartree energ DENC   =    -78222.49749547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.99069738
  PAW double counting   =     82158.10160651   -81761.47310806
  entropy T*S    EENTRO =         0.04377053
  eigenvalues    EBANDS =     -5181.33377531
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.24099351 eV

  energy without entropy =     -846.28476404  energy(sigma->0) =     -846.25558368


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




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



 eigenvalue-minimisations  :  2040
 total energy-change (2. order) :-0.2130617E-04  (-0.1050073E-05)
 number of electron     559.9999928 magnetization 
 augmentation part       41.6812262 magnetization 

 Broyden mixing:
  rms(total) = 0.89314E-03    rms(broyden)= 0.89294E-03
  rms(prec ) = 0.12202E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5797
  7.2404  2.9698  2.3526  2.3526  0.9350  0.9350  1.1238  1.1238  1.2272  1.2272
  1.2208  0.9947  0.9947  0.9721  0.4627  0.7745  0.7638  0.7638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46202.21013992
  -Hartree energ DENC   =    -78222.49755839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.99017869
  PAW double counting   =     82158.87979203   -81762.25113456
  entropy T*S    EENTRO =         0.04384853
  eigenvalues    EBANDS =     -5181.33345202
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.24101481 eV

  energy without entropy =     -846.28486335  energy(sigma->0) =     -846.25563099


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




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



 eigenvalue-minimisations  :  1932
 total energy-change (2. order) :-0.6197266E-04  (-0.5125180E-07)
 number of electron     559.9999928 magnetization 
 augmentation part       41.6811651 magnetization 

 Broyden mixing:
  rms(total) = 0.69438E-03    rms(broyden)= 0.69332E-03
  rms(prec ) = 0.11012E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6650
  7.6074  2.9466  2.9466  2.6987  1.5886  1.5886  1.1937  1.1937  1.0312  1.0312
  1.0778  1.0778  0.9428  0.9428  0.8940  0.8940  0.4627  0.7582  0.7582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46202.21013992
  -Hartree energ DENC   =    -78222.46397095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.99118779
  PAW double counting   =     82157.70632482   -81761.07792508
  entropy T*S    EENTRO =         0.04411903
  eigenvalues    EBANDS =     -5181.36812330
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.24107679 eV

  energy without entropy =     -846.28519582  energy(sigma->0) =     -846.25578313


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




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



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.4734757E-04  (-0.2845045E-06)
 number of electron     559.9999928 magnetization 
 augmentation part       41.6810706 magnetization 

 Broyden mixing:
  rms(total) = 0.92632E-03    rms(broyden)= 0.92286E-03
  rms(prec ) = 0.13791E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7000
  7.9187  1.9619  3.1067  2.6189  2.6189  1.6516  1.6516  1.1971  1.1971  1.0362
  1.0362  0.9850  0.9850  0.4627  1.0658  1.0658  0.9108  0.9108  0.8092  0.8092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46202.21013992
  -Hartree energ DENC   =    -78222.41098664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.99250750
  PAW double counting   =     82155.44354944   -81758.81491368
  entropy T*S    EENTRO =         0.04468203
  eigenvalues    EBANDS =     -5181.42327368
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.24112413 eV

  energy without entropy =     -846.28580616  energy(sigma->0) =     -846.25601814


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




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



 eigenvalue-minimisations  :  2130
 total energy-change (2. order) :-0.1966550E-04  (-0.1782038E-06)
 number of electron     559.9999928 magnetization 
 augmentation part       41.6809964 magnetization 

 Broyden mixing:
  rms(total) = 0.13832E-02    rms(broyden)= 0.13804E-02
  rms(prec ) = 0.15913E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7172
  7.9096  3.4064  3.3441  2.4434  2.4434  1.7856  1.7856  1.2003  1.2003  1.0192
  1.0192  0.9959  0.9959  1.0471  1.0471  0.9348  0.9348  0.7880  0.7880  0.4627
  0.5104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46202.21013992
  -Hartree energ DENC   =    -78222.61486044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.99466961
  PAW double counting   =     82156.08384009   -81759.45670407
  entropy T*S    EENTRO =         0.04362155
  eigenvalues    EBANDS =     -5181.21902144
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.24114380 eV

  energy without entropy =     -846.28476534  energy(sigma->0) =     -846.25568431


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




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



 eigenvalue-minimisations  :  2949
 total energy-change (2. order) :-0.3238049E-04  (-0.5391114E-05)
 number of electron     559.9999928 magnetization 
 augmentation part       41.6806397 magnetization 

 Broyden mixing:
  rms(total) = 0.18874E-02    rms(broyden)= 0.18856E-02
  rms(prec ) = 0.20535E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6399
  7.9236  3.2529  3.3148  2.4133  2.4133  1.8209  1.8209  1.2006  1.2006  1.0191
  1.0191  0.9973  0.9973  1.0492  1.0492  0.9359  0.9359  0.7900  0.7900  0.4627
  0.5452  0.1257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46202.21013992
  -Hartree energ DENC   =    -78222.72169491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.99502843
  PAW double counting   =     82156.95948916   -81760.33277822
  entropy T*S    EENTRO =         0.04300661
  eigenvalues    EBANDS =     -5181.11153816
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.24117618 eV

  energy without entropy =     -846.28418279  energy(sigma->0) =     -846.25551172


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




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



 eigenvalue-minimisations  :  2319
 total energy-change (2. order) :-0.1829794E-05  (-0.2862057E-05)
 number of electron     559.9999928 magnetization 
 augmentation part       41.6806397 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46202.21013992
  -Hartree energ DENC   =    -78222.73560010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.99408963
  PAW double counting   =     82156.95544096   -81760.32843021
  entropy T*S    EENTRO =         0.04288786
  eigenvalues    EBANDS =     -5181.09687705
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.24117801 eV

  energy without entropy =     -846.28406587  energy(sigma->0) =     -846.25547396


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




 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 -90.0964       2 -90.1585       3 -89.9434       4 -89.9459       5 -89.7691
       6 -90.1453       7 -90.0351       8 -89.9816       9 -90.1006      10 -89.5980
      11 -89.9242      12 -90.1928      13 -90.1344      14 -89.9813      15 -90.2518
      16 -90.1369      17 -90.9121      18 -89.9617      19 -90.1260      20 -90.1140
      21 -90.1880      22 -90.0356      23 -90.0302      24 -90.3135      25 -89.9450
      26 -90.3360      27 -90.1108      28 -90.9964      29 -90.5724      30 -90.3607
      31 -90.4362      32 -75.4672      33 -76.0865      34 -76.0407      35 -75.6513
      36 -76.4876      37 -75.8543      38 -76.0344      39 -75.4708      40 -76.0206
      41 -75.9758      42 -76.0253      43 -75.3474      44 -76.0148      45 -76.0430
      46 -76.0197      47 -76.4830      48 -75.4940      49 -75.7352      50 -75.9936
      51 -75.7959      52 -76.4714      53 -75.9875      54 -76.0510      55 -75.8682
      56 -76.0100      57 -76.0508      58 -76.0079      59 -76.0952      60 -75.9402
      61 -75.9030      62 -76.3061      63 -75.5023      64 -76.2748      65 -76.0262
      66 -76.6203      67 -76.5368      68 -76.1944      69 -75.9984      70 -76.3519
      71 -76.0278      72 -76.0950      73 -76.0103      74 -76.2340      75 -76.0940
      76 -76.4461      77 -76.1195      78 -76.0964      79 -75.5267      80 -75.8563
      81 -75.9845      82 -76.2317      83 -76.5323      84 -76.0192      85 -76.0431
      86 -76.6411      87 -76.0069      88 -76.2969      89 -75.9949      90 -76.2544
      91 -75.9984      92 -75.5296      93 -76.0184      94 -75.5217      95 -76.0722
      96 -76.1809      97 -76.0851      98 -76.1538      99 -75.6319     100 -75.6483
     101 -77.5684     102 -38.9568     103 -40.7171     104 -38.9965     105 -40.6948
     106 -38.9730     107 -40.7562     108 -39.0050     109 -40.7547     110 -40.1791
     111 -40.1252     112 -40.3994     113 -40.0143     114 -39.8335     115 -39.8917
     116 -40.9327     117 -40.8368
 
 
 
 E-fermi :  -1.9972     XC(G=0):  -6.1312     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.2937      2.00000
      2     -22.1091      2.00000
      3     -21.6893      2.00000
      4     -21.5336      2.00000
      5     -21.5041      2.00000
      6     -21.4028      2.00000
      7     -21.3681      2.00000
      8     -21.3381      2.00000
      9     -21.3149      2.00000
     10     -21.3012      2.00000
     11     -21.2944      2.00000
     12     -21.2470      2.00000
     13     -21.2156      2.00000
     14     -21.1294      2.00000
     15     -21.0487      2.00000
     16     -20.9057      2.00000
     17     -20.8441      2.00000
     18     -20.8342      2.00000
     19     -20.8185      2.00000
     20     -20.8047      2.00000
     21     -20.7994      2.00000
     22     -20.7755      2.00000
     23     -20.7442      2.00000
     24     -20.6545      2.00000
     25     -20.5112      2.00000
     26     -20.4953      2.00000
     27     -20.3910      2.00000
     28     -20.3657      2.00000
     29     -20.3307      2.00000
     30     -20.3231      2.00000
     31     -20.3064      2.00000
     32     -20.3017      2.00000
     33     -20.2623      2.00000
     34     -20.1533      2.00000
     35     -20.1314      2.00000
     36     -20.0928      2.00000
     37     -20.0683      2.00000
     38     -20.0175      2.00000
     39     -20.0040      2.00000
     40     -19.9570      2.00000
     41     -19.9175      2.00000
     42     -19.8770      2.00000
     43     -19.8457      2.00000
     44     -19.8270      2.00000
     45     -19.7759      2.00000
     46     -19.7648      2.00000
     47     -19.7496      2.00000
     48     -19.7400      2.00000
     49     -19.7248      2.00000
     50     -19.7179      2.00000
     51     -19.7135      2.00000
     52     -19.7085      2.00000
     53     -19.7000      2.00000
     54     -19.6931      2.00000
     55     -19.6784      2.00000
     56     -19.6753      2.00000
     57     -19.6557      2.00000
     58     -19.6537      2.00000
     59     -19.6493      2.00000
     60     -19.6287      2.00000
     61     -19.6190      2.00000
     62     -19.6089      2.00000
     63     -19.5964      2.00000
     64     -19.5767      2.00000
     65     -19.5678      2.00000
     66     -19.5515      2.00000
     67     -19.4866      2.00000
     68     -19.3481      2.00000
     69     -19.2020      2.00000
     70     -18.9951      2.00000
     71     -11.5214      2.00000
     72     -11.0836      2.00000
     73     -10.9029      2.00000
     74     -10.7896      2.00000
     75     -10.7131      2.00000
     76     -10.7083      2.00000
     77     -10.6632      2.00000
     78     -10.6500      2.00000
     79     -10.5640      2.00000
     80     -10.4991      2.00000
     81     -10.3334      2.00000
     82     -10.2916      2.00000
     83      -9.9929      2.00000
     84      -9.9722      2.00000
     85      -9.8150      2.00000
     86      -9.7694      2.00000
     87      -9.7107      2.00000
     88      -9.7030      2.00000
     89      -9.6508      2.00000
     90      -9.5862      2.00000
     91      -9.5467      2.00000
     92      -9.3630      2.00000
     93      -9.2592      2.00000
     94      -8.9284      2.00000
     95      -8.8590      2.00000
     96      -8.8204      2.00000
     97      -8.7880      2.00000
     98      -8.7562      2.00000
     99      -8.6684      2.00000
    100      -8.5853      2.00000
    101      -8.5667      2.00000
    102      -8.5317      2.00000
    103      -8.4672      2.00000
    104      -8.2880      2.00000
    105      -8.2402      2.00000
    106      -8.1744      2.00000
    107      -8.0932      2.00000
    108      -8.0498      2.00000
    109      -8.0348      2.00000
    110      -8.0080      2.00000
    111      -8.0071      2.00000
    112      -7.9374      2.00000
    113      -7.9002      2.00000
    114      -7.8703      2.00000
    115      -7.8444      2.00000
    116      -7.8242      2.00000
    117      -7.8175      2.00000
    118      -7.7882      2.00000
    119      -7.7396      2.00000
    120      -7.7341      2.00000
    121      -7.6957      2.00000
    122      -7.6172      2.00000
    123      -7.6009      2.00000
    124      -7.5885      2.00000
    125      -7.5716      2.00000
    126      -7.5319      2.00000
    127      -7.5054      2.00000
    128      -7.5036      2.00000
    129      -7.4772      2.00000
    130      -7.3952      2.00000
    131      -7.3747      2.00000
    132      -7.3603      2.00000
    133      -7.3451      2.00000
    134      -7.2822      2.00000
    135      -7.2152      2.00000
    136      -7.1997      2.00000
    137      -7.0737      2.00000
    138      -6.9915      2.00000
    139      -6.8717      2.00000
    140      -6.8187      2.00000
    141      -6.6467      2.00000
    142      -6.2900      2.00000
    143      -6.0496      2.00000
    144      -5.9184      2.00000
    145      -5.7634      2.00000
    146      -5.6844      2.00000
    147      -5.6719      2.00000
    148      -5.5686      2.00000
    149      -5.4777      2.00000
    150      -5.4422      2.00000
    151      -5.4258      2.00000
    152      -5.4021      2.00000
    153      -5.3749      2.00000
    154      -5.3578      2.00000
    155      -5.3455      2.00000
    156      -5.3104      2.00000
    157      -5.2717      2.00000
    158      -5.2662      2.00000
    159      -5.2203      2.00000
    160      -5.1829      2.00000
    161      -5.1698      2.00000
    162      -5.1569      2.00000
    163      -5.1423      2.00000
    164      -5.1000      2.00000
    165      -5.0952      2.00000
    166      -5.0603      2.00000
    167      -5.0084      2.00000
    168      -4.9680      2.00000
    169      -4.9520      2.00000
    170      -4.9156      2.00000
    171      -4.8992      2.00000
    172      -4.8537      2.00000
    173      -4.8393      2.00000
    174      -4.8194      2.00000
    175      -4.8060      2.00000
    176      -4.7701      2.00000
    177      -4.7576      2.00000
    178      -4.7182      2.00000
    179      -4.7098      2.00000
    180      -4.6834      2.00000
    181      -4.6697      2.00000
    182      -4.6346      2.00000
    183      -4.6149      2.00000
    184      -4.5866      2.00000
    185      -4.5803      2.00000
    186      -4.5571      2.00000
    187      -4.5430      2.00000
    188      -4.5251      2.00000
    189      -4.5090      2.00000
    190      -4.4925      2.00000
    191      -4.4427      2.00000
    192      -4.4329      2.00000
    193      -4.4096      2.00000
    194      -4.3916      2.00000
    195      -4.3742      2.00000
    196      -4.3417      2.00000
    197      -4.3267      2.00000
    198      -4.3011      2.00000
    199      -4.2884      2.00000
    200      -4.2388      2.00000
    201      -4.2082      2.00000
    202      -4.1533      2.00000
    203      -4.1464      2.00000
    204      -4.1356      2.00000
    205      -4.1250      2.00000
    206      -4.1135      2.00000
    207      -4.1021      2.00000
    208      -4.0705      2.00000
    209      -4.0553      2.00000
    210      -4.0190      2.00000
    211      -3.9891      2.00000
    212      -3.9863      2.00000
    213      -3.9416      2.00000
    214      -3.8804      2.00000
    215      -3.8660      2.00000
    216      -3.8535      2.00000
    217      -3.8431      2.00000
    218      -3.8103      2.00000
    219      -3.7980      2.00000
    220      -3.7698      2.00000
    221      -3.7487      2.00000
    222      -3.7197      2.00000
    223      -3.6942      2.00000
    224      -3.6671      2.00000
    225      -3.6582      2.00000
    226      -3.6286      2.00000
    227      -3.5982      2.00000
    228      -3.5810      2.00000
    229      -3.5801      2.00000
    230      -3.5626      2.00000
    231      -3.5345      2.00000
    232      -3.5057      2.00000
    233      -3.4757      2.00000
    234      -3.4610      2.00000
    235      -3.4408      2.00000
    236      -3.4326      2.00000
    237      -3.4052      2.00000
    238      -3.3838      2.00000
    239      -3.3804      2.00000
    240      -3.3559      2.00000
    241      -3.3298      2.00000
    242      -3.3119      2.00000
    243      -3.2791      2.00000
    244      -3.2449      2.00000
    245      -3.2214      2.00000
    246      -3.1917      2.00000
    247      -3.1798      2.00000
    248      -3.1562      2.00000
    249      -3.1158      2.00000
    250      -3.1052      2.00000
    251      -3.0872      2.00000
    252      -3.0551      2.00000
    253      -3.0468      2.00000
    254      -3.0153      2.00000
    255      -3.0074      2.00000
    256      -2.9863      2.00000
    257      -2.9842      2.00000
    258      -2.9617      2.00000
    259      -2.9502      2.00000
    260      -2.9314      2.00000
    261      -2.9050      2.00000
    262      -2.8712      2.00000
    263      -2.8457      2.00000
    264      -2.8275      2.00000
    265      -2.8008      2.00000
    266      -2.7628      2.00000
    267      -2.7057      2.00001
    268      -2.6928      2.00001
    269      -2.6775      2.00002
    270      -2.6221      2.00009
    271      -2.6166      2.00011
    272      -2.5795      2.00030
    273      -2.5456      2.00073
    274      -2.5156      2.00152
    275      -2.4843      2.00307
    276      -2.4679      2.00434
    277      -2.4148      2.01191
    278      -2.3014      2.05341
    279      -2.1770      2.02254
    280      -2.1149      1.82967
    281       2.6974     -0.00000
    282       3.0964     -0.00000
    283       3.5834      0.00000
    284       3.9478      0.00000
    285       4.3532      0.00000
    286       4.3760      0.00000
    287       4.4965      0.00000
    288       4.6169      0.00000
    289       4.7253      0.00000
    290       4.9049      0.00000
    291       4.9488      0.00000
    292       5.0730      0.00000
    293       5.1157      0.00000
    294       5.2691      0.00000
    295       5.2996      0.00000
    296       5.3237      0.00000
    297       5.4054      0.00000
    298       5.4509      0.00000
    299       5.5046      0.00000
    300       5.6060      0.00000
    301       5.6307      0.00000
    302       5.7324      0.00000
    303       5.7847      0.00000
    304       5.8972      0.00000
    305       5.9206      0.00000
    306       5.9613      0.00000
    307       5.9999      0.00000
    308       6.0599      0.00000
    309       6.1342      0.00000
    310       6.1826      0.00000
    311       6.2161      0.00000
    312       6.2601      0.00000
    313       6.3425      0.00000
    314       6.4021      0.00000
    315       6.4335      0.00000
    316       6.4657      0.00000
    317       6.4812      0.00000
    318       6.5168      0.00000
    319       6.5459      0.00000
    320       6.5655      0.00000
    321       6.6347      0.00000
    322       6.6416      0.00000
    323       6.6452      0.00000
    324       6.7018      0.00000
    325       6.7307      0.00000
    326       6.7334      0.00000
    327       6.7871      0.00000
    328       6.8151      0.00000
    329       6.8362      0.00000
    330       6.8801      0.00000
    331       6.9349      0.00000
    332       6.9399      0.00000
    333       6.9645      0.00000
    334       7.0092      0.00000
    335       7.0450      0.00000
    336       7.0719      0.00000
    337       7.1157      0.00000
    338       7.1244      0.00000
    339       7.1470      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.2931      2.00000
      2     -22.0928      2.00000
      3     -21.6235      2.00000
      4     -21.5920      2.00000
      5     -21.5306      2.00000
      6     -21.4645      2.00000
      7     -21.3843      2.00000
      8     -21.3185      2.00000
      9     -21.2833      2.00000
     10     -21.2550      2.00000
     11     -21.2479      2.00000
     12     -21.2144      2.00000
     13     -21.1901      2.00000
     14     -21.1500      2.00000
     15     -21.1327      2.00000
     16     -21.0860      2.00000
     17     -20.9753      2.00000
     18     -20.8734      2.00000
     19     -20.8082      2.00000
     20     -20.8030      2.00000
     21     -20.7644      2.00000
     22     -20.6841      2.00000
     23     -20.6082      2.00000
     24     -20.5634      2.00000
     25     -20.5080      2.00000
     26     -20.4668      2.00000
     27     -20.4335      2.00000
     28     -20.4170      2.00000
     29     -20.3662      2.00000
     30     -20.3274      2.00000
     31     -20.2625      2.00000
     32     -20.2113      2.00000
     33     -20.1967      2.00000
     34     -20.1764      2.00000
     35     -20.1502      2.00000
     36     -20.0963      2.00000
     37     -20.0409      2.00000
     38     -20.0221      2.00000
     39     -19.9628      2.00000
     40     -19.9192      2.00000
     41     -19.9137      2.00000
     42     -19.8945      2.00000
     43     -19.8545      2.00000
     44     -19.8216      2.00000
     45     -19.8090      2.00000
     46     -19.7777      2.00000
     47     -19.7720      2.00000
     48     -19.7470      2.00000
     49     -19.7354      2.00000
     50     -19.7263      2.00000
     51     -19.7236      2.00000
     52     -19.7133      2.00000
     53     -19.7057      2.00000
     54     -19.6899      2.00000
     55     -19.6791      2.00000
     56     -19.6742      2.00000
     57     -19.6657      2.00000
     58     -19.6578      2.00000
     59     -19.6549      2.00000
     60     -19.6476      2.00000
     61     -19.6345      2.00000
     62     -19.6193      2.00000
     63     -19.5917      2.00000
     64     -19.5863      2.00000
     65     -19.5641      2.00000
     66     -19.5467      2.00000
     67     -19.4853      2.00000
     68     -19.3498      2.00000
     69     -19.2046      2.00000
     70     -19.0016      2.00000
     71     -11.2996      2.00000
     72     -11.1813      2.00000
     73     -10.9747      2.00000
     74     -10.8173      2.00000
     75     -10.7840      2.00000
     76     -10.6379      2.00000
     77     -10.5431      2.00000
     78     -10.5243      2.00000
     79     -10.4434      2.00000
     80     -10.4142      2.00000
     81     -10.3913      2.00000
     82     -10.3515      2.00000
     83     -10.2948      2.00000
     84     -10.2486      2.00000
     85     -10.1384      2.00000
     86      -9.8306      2.00000
     87      -9.7805      2.00000
     88      -9.6520      2.00000
     89      -9.4167      2.00000
     90      -9.3500      2.00000
     91      -9.1812      2.00000
     92      -9.1582      2.00000
     93      -9.0208      2.00000
     94      -9.0006      2.00000
     95      -8.9882      2.00000
     96      -8.9372      2.00000
     97      -8.8696      2.00000
     98      -8.8583      2.00000
     99      -8.7687      2.00000
    100      -8.7353      2.00000
    101      -8.6661      2.00000
    102      -8.4995      2.00000
    103      -8.3495      2.00000
    104      -8.3360      2.00000
    105      -8.2703      2.00000
    106      -8.2411      2.00000
    107      -8.1131      2.00000
    108      -8.0496      2.00000
    109      -8.0358      2.00000
    110      -8.0234      2.00000
    111      -7.9593      2.00000
    112      -7.9333      2.00000
    113      -7.8840      2.00000
    114      -7.8657      2.00000
    115      -7.8433      2.00000
    116      -7.7883      2.00000
    117      -7.7836      2.00000
    118      -7.7474      2.00000
    119      -7.7276      2.00000
    120      -7.6709      2.00000
    121      -7.6383      2.00000
    122      -7.6347      2.00000
    123      -7.6002      2.00000
    124      -7.5887      2.00000
    125      -7.5616      2.00000
    126      -7.5129      2.00000
    127      -7.4944      2.00000
    128      -7.4834      2.00000
    129      -7.4602      2.00000
    130      -7.4186      2.00000
    131      -7.3979      2.00000
    132      -7.3609      2.00000
    133      -7.3491      2.00000
    134      -7.3095      2.00000
    135      -7.2703      2.00000
    136      -7.2303      2.00000
    137      -7.1546      2.00000
    138      -6.9895      2.00000
    139      -6.8433      2.00000
    140      -6.8085      2.00000
    141      -6.6327      2.00000
    142      -6.3389      2.00000
    143      -6.0458      2.00000
    144      -5.8451      2.00000
    145      -5.7414      2.00000
    146      -5.7111      2.00000
    147      -5.6782      2.00000
    148      -5.5591      2.00000
    149      -5.5287      2.00000
    150      -5.4517      2.00000
    151      -5.4276      2.00000
    152      -5.3952      2.00000
    153      -5.3922      2.00000
    154      -5.3586      2.00000
    155      -5.3428      2.00000
    156      -5.2699      2.00000
    157      -5.2534      2.00000
    158      -5.2060      2.00000
    159      -5.1866      2.00000
    160      -5.1786      2.00000
    161      -5.1542      2.00000
    162      -5.1360      2.00000
    163      -5.1117      2.00000
    164      -5.0600      2.00000
    165      -5.0518      2.00000
    166      -5.0415      2.00000
    167      -5.0024      2.00000
    168      -4.9802      2.00000
    169      -4.9665      2.00000
    170      -4.9448      2.00000
    171      -4.9303      2.00000
    172      -4.9146      2.00000
    173      -4.8884      2.00000
    174      -4.8640      2.00000
    175      -4.8310      2.00000
    176      -4.8074      2.00000
    177      -4.7731      2.00000
    178      -4.7543      2.00000
    179      -4.7047      2.00000
    180      -4.6950      2.00000
    181      -4.6611      2.00000
    182      -4.6590      2.00000
    183      -4.6181      2.00000
    184      -4.6001      2.00000
    185      -4.5896      2.00000
    186      -4.5676      2.00000
    187      -4.5392      2.00000
    188      -4.5199      2.00000
    189      -4.4968      2.00000
    190      -4.4874      2.00000
    191      -4.4500      2.00000
    192      -4.4309      2.00000
    193      -4.4161      2.00000
    194      -4.3560      2.00000
    195      -4.3482      2.00000
    196      -4.3142      2.00000
    197      -4.3036      2.00000
    198      -4.2663      2.00000
    199      -4.2382      2.00000
    200      -4.1980      2.00000
    201      -4.1865      2.00000
    202      -4.1613      2.00000
    203      -4.1362      2.00000
    204      -4.1152      2.00000
    205      -4.0972      2.00000
    206      -4.0807      2.00000
    207      -4.0431      2.00000
    208      -4.0334      2.00000
    209      -4.0185      2.00000
    210      -3.9919      2.00000
    211      -3.9787      2.00000
    212      -3.9679      2.00000
    213      -3.9397      2.00000
    214      -3.9145      2.00000
    215      -3.9020      2.00000
    216      -3.8773      2.00000
    217      -3.8769      2.00000
    218      -3.8256      2.00000
    219      -3.8187      2.00000
    220      -3.7996      2.00000
    221      -3.7760      2.00000
    222      -3.7525      2.00000
    223      -3.7462      2.00000
    224      -3.7178      2.00000
    225      -3.6743      2.00000
    226      -3.6409      2.00000
    227      -3.6196      2.00000
    228      -3.6125      2.00000
    229      -3.5920      2.00000
    230      -3.5793      2.00000
    231      -3.5458      2.00000
    232      -3.5199      2.00000
    233      -3.4890      2.00000
    234      -3.4801      2.00000
    235      -3.4540      2.00000
    236      -3.4453      2.00000
    237      -3.4314      2.00000
    238      -3.3928      2.00000
    239      -3.3828      2.00000
    240      -3.3405      2.00000
    241      -3.3035      2.00000
    242      -3.2976      2.00000
    243      -3.2742      2.00000
    244      -3.2594      2.00000
    245      -3.1842      2.00000
    246      -3.1670      2.00000
    247      -3.1562      2.00000
    248      -3.1049      2.00000
    249      -3.0967      2.00000
    250      -3.0852      2.00000
    251      -3.0802      2.00000
    252      -3.0591      2.00000
    253      -3.0382      2.00000
    254      -3.0320      2.00000
    255      -3.0044      2.00000
    256      -2.9947      2.00000
    257      -2.9760      2.00000
    258      -2.9483      2.00000
    259      -2.9241      2.00000
    260      -2.9179      2.00000
    261      -2.8946      2.00000
    262      -2.8666      2.00000
    263      -2.8417      2.00000
    264      -2.8183      2.00000
    265      -2.7626      2.00000
    266      -2.7405      2.00000
    267      -2.7372      2.00000
    268      -2.7113      2.00001
    269      -2.6587      2.00003
    270      -2.6311      2.00007
    271      -2.6192      2.00010
    272      -2.6034      2.00016
    273      -2.5638      2.00046
    274      -2.5235      2.00126
    275      -2.5166      2.00148
    276      -2.4702      2.00414
    277      -2.4593      2.00517
    278      -2.2893      2.05874
    279      -2.1974      2.05053
    280      -2.1233      1.86672
    281       2.9827     -0.00000
    282       3.4760      0.00000
    283       3.5969      0.00000
    284       3.6547      0.00000
    285       4.0888      0.00000
    286       4.1985      0.00000
    287       4.4786      0.00000
    288       4.6383      0.00000
    289       4.7011      0.00000
    290       4.7286      0.00000
    291       4.8585      0.00000
    292       4.8824      0.00000
    293       5.1101      0.00000
    294       5.1514      0.00000
    295       5.2092      0.00000
    296       5.3846      0.00000
    297       5.4258      0.00000
    298       5.5813      0.00000
    299       5.6271      0.00000
    300       5.6906      0.00000
    301       5.7910      0.00000
    302       5.8072      0.00000
    303       5.8323      0.00000
    304       5.8673      0.00000
    305       5.9229      0.00000
    306       5.9774      0.00000
    307       6.1025      0.00000
    308       6.1135      0.00000
    309       6.1279      0.00000
    310       6.1809      0.00000
    311       6.1965      0.00000
    312       6.2551      0.00000
    313       6.2952      0.00000
    314       6.3392      0.00000
    315       6.3690      0.00000
    316       6.4958      0.00000
    317       6.5022      0.00000
    318       6.5499      0.00000
    319       6.6029      0.00000
    320       6.6069      0.00000
    321       6.6468      0.00000
    322       6.6792      0.00000
    323       6.6938      0.00000
    324       6.7354      0.00000
    325       6.7603      0.00000
    326       6.8335      0.00000
    327       6.8489      0.00000
    328       6.8661      0.00000
    329       6.8747      0.00000
    330       6.9089      0.00000
    331       6.9282      0.00000
    332       6.9429      0.00000
    333       6.9618      0.00000
    334       6.9874      0.00000
    335       7.0032      0.00000
    336       7.0324      0.00000
    337       7.0749      0.00000
    338       7.1012      0.00000
    339       7.1287      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.2933      2.00000
      2     -22.0981      2.00000
      3     -21.6138      2.00000
      4     -21.5701      2.00000
      5     -21.5208      2.00000
      6     -21.4478      2.00000
      7     -21.4161      2.00000
      8     -21.3341      2.00000
      9     -21.2561      2.00000
     10     -21.2493      2.00000
     11     -21.2392      2.00000
     12     -21.2118      2.00000
     13     -21.1882      2.00000
     14     -21.1731      2.00000
     15     -21.1461      2.00000
     16     -21.1110      2.00000
     17     -20.9867      2.00000
     18     -20.9695      2.00000
     19     -20.8217      2.00000
     20     -20.8019      2.00000
     21     -20.6970      2.00000
     22     -20.5917      2.00000
     23     -20.5700      2.00000
     24     -20.5137      2.00000
     25     -20.4767      2.00000
     26     -20.4654      2.00000
     27     -20.4470      2.00000
     28     -20.4405      2.00000
     29     -20.4267      2.00000
     30     -20.3457      2.00000
     31     -20.2820      2.00000
     32     -20.2516      2.00000
     33     -20.2221      2.00000
     34     -20.2054      2.00000
     35     -20.1588      2.00000
     36     -20.0903      2.00000
     37     -20.0247      2.00000
     38     -19.9853      2.00000
     39     -19.9693      2.00000
     40     -19.9259      2.00000
     41     -19.9078      2.00000
     42     -19.8858      2.00000
     43     -19.8368      2.00000
     44     -19.8314      2.00000
     45     -19.8014      2.00000
     46     -19.7622      2.00000
     47     -19.7515      2.00000
     48     -19.7463      2.00000
     49     -19.7343      2.00000
     50     -19.7243      2.00000
     51     -19.7163      2.00000
     52     -19.7086      2.00000
     53     -19.7001      2.00000
     54     -19.6886      2.00000
     55     -19.6827      2.00000
     56     -19.6705      2.00000
     57     -19.6573      2.00000
     58     -19.6514      2.00000
     59     -19.6402      2.00000
     60     -19.6335      2.00000
     61     -19.6279      2.00000
     62     -19.6188      2.00000
     63     -19.6039      2.00000
     64     -19.5867      2.00000
     65     -19.5689      2.00000
     66     -19.5434      2.00000
     67     -19.5240      2.00000
     68     -19.4165      2.00000
     69     -19.1888      2.00000
     70     -18.9948      2.00000
     71     -11.3201      2.00000
     72     -11.2435      2.00000
     73     -11.0138      2.00000
     74     -10.8849      2.00000
     75     -10.6620      2.00000
     76     -10.5865      2.00000
     77     -10.4832      2.00000
     78     -10.4432      2.00000
     79     -10.4271      2.00000
     80     -10.4165      2.00000
     81     -10.3735      2.00000
     82     -10.3656      2.00000
     83     -10.3078      2.00000
     84     -10.2575      2.00000
     85     -10.0428      2.00000
     86      -9.9399      2.00000
     87      -9.9147      2.00000
     88      -9.6874      2.00000
     89      -9.5234      2.00000
     90      -9.1537      2.00000
     91      -9.1234      2.00000
     92      -9.0924      2.00000
     93      -9.0636      2.00000
     94      -9.0334      2.00000
     95      -9.0011      2.00000
     96      -8.9600      2.00000
     97      -8.8904      2.00000
     98      -8.8271      2.00000
     99      -8.7052      2.00000
    100      -8.6148      2.00000
    101      -8.4885      2.00000
    102      -8.4751      2.00000
    103      -8.4348      2.00000
    104      -8.4042      2.00000
    105      -8.3309      2.00000
    106      -8.2627      2.00000
    107      -8.2305      2.00000
    108      -8.1416      2.00000
    109      -8.1241      2.00000
    110      -8.0337      2.00000
    111      -7.9657      2.00000
    112      -7.9560      2.00000
    113      -7.9148      2.00000
    114      -7.8634      2.00000
    115      -7.8253      2.00000
    116      -7.8103      2.00000
    117      -7.7811      2.00000
    118      -7.7436      2.00000
    119      -7.7164      2.00000
    120      -7.6744      2.00000
    121      -7.6665      2.00000
    122      -7.6353      2.00000
    123      -7.5856      2.00000
    124      -7.5707      2.00000
    125      -7.5255      2.00000
    126      -7.5184      2.00000
    127      -7.5136      2.00000
    128      -7.4857      2.00000
    129      -7.4438      2.00000
    130      -7.4357      2.00000
    131      -7.4185      2.00000
    132      -7.3844      2.00000
    133      -7.3198      2.00000
    134      -7.2975      2.00000
    135      -7.2625      2.00000
    136      -7.2563      2.00000
    137      -7.0867      2.00000
    138      -6.9778      2.00000
    139      -6.9077      2.00000
    140      -6.7976      2.00000
    141      -6.6657      2.00000
    142      -6.2843      2.00000
    143      -6.0406      2.00000
    144      -5.8788      2.00000
    145      -5.6908      2.00000
    146      -5.6215      2.00000
    147      -5.5224      2.00000
    148      -5.5181      2.00000
    149      -5.4837      2.00000
    150      -5.4441      2.00000
    151      -5.4311      2.00000
    152      -5.4127      2.00000
    153      -5.3890      2.00000
    154      -5.3548      2.00000
    155      -5.3496      2.00000
    156      -5.3215      2.00000
    157      -5.2985      2.00000
    158      -5.2694      2.00000
    159      -5.2626      2.00000
    160      -5.1982      2.00000
    161      -5.1365      2.00000
    162      -5.1051      2.00000
    163      -5.0818      2.00000
    164      -5.0526      2.00000
    165      -5.0443      2.00000
    166      -5.0298      2.00000
    167      -4.9934      2.00000
    168      -4.9583      2.00000
    169      -4.9530      2.00000
    170      -4.9249      2.00000
    171      -4.9119      2.00000
    172      -4.8995      2.00000
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    174      -4.8616      2.00000
    175      -4.8054      2.00000
    176      -4.7798      2.00000
    177      -4.7430      2.00000
    178      -4.7358      2.00000
    179      -4.7281      2.00000
    180      -4.7203      2.00000
    181      -4.6958      2.00000
    182      -4.6761      2.00000
    183      -4.6496      2.00000
    184      -4.6325      2.00000
    185      -4.6057      2.00000
    186      -4.5962      2.00000
    187      -4.5581      2.00000
    188      -4.5482      2.00000
    189      -4.5201      2.00000
    190      -4.4746      2.00000
    191      -4.4475      2.00000
    192      -4.4222      2.00000
    193      -4.4109      2.00000
    194      -4.3950      2.00000
    195      -4.3913      2.00000
    196      -4.3529      2.00000
    197      -4.3150      2.00000
    198      -4.2968      2.00000
    199      -4.2587      2.00000
    200      -4.2372      2.00000
    201      -4.1794      2.00000
    202      -4.1438      2.00000
    203      -4.1295      2.00000
    204      -4.1132      2.00000
    205      -4.0827      2.00000
    206      -4.0629      2.00000
    207      -4.0546      2.00000
    208      -4.0443      2.00000
    209      -3.9945      2.00000
    210      -3.9864      2.00000
    211      -3.9735      2.00000
    212      -3.9439      2.00000
    213      -3.9290      2.00000
    214      -3.9122      2.00000
    215      -3.9085      2.00000
    216      -3.8730      2.00000
    217      -3.8598      2.00000
    218      -3.8163      2.00000
    219      -3.8107      2.00000
    220      -3.7934      2.00000
    221      -3.7738      2.00000
    222      -3.7576      2.00000
    223      -3.7192      2.00000
    224      -3.6927      2.00000
    225      -3.6803      2.00000
    226      -3.6737      2.00000
    227      -3.6465      2.00000
    228      -3.6013      2.00000
    229      -3.5884      2.00000
    230      -3.5511      2.00000
    231      -3.5386      2.00000
    232      -3.4992      2.00000
    233      -3.4846      2.00000
    234      -3.4605      2.00000
    235      -3.4483      2.00000
    236      -3.4290      2.00000
    237      -3.3787      2.00000
    238      -3.3605      2.00000
    239      -3.3604      2.00000
    240      -3.3166      2.00000
    241      -3.3002      2.00000
    242      -3.2401      2.00000
    243      -3.2345      2.00000
    244      -3.2208      2.00000
    245      -3.2166      2.00000
    246      -3.1908      2.00000
    247      -3.1745      2.00000
    248      -3.1606      2.00000
    249      -3.1300      2.00000
    250      -3.1248      2.00000
    251      -3.0932      2.00000
    252      -3.0725      2.00000
    253      -3.0665      2.00000
    254      -3.0556      2.00000
    255      -3.0345      2.00000
    256      -2.9962      2.00000
    257      -2.9687      2.00000
    258      -2.9505      2.00000
    259      -2.9136      2.00000
    260      -2.9108      2.00000
    261      -2.8977      2.00000
    262      -2.8761      2.00000
    263      -2.8535      2.00000
    264      -2.8287      2.00000
    265      -2.8138      2.00000
    266      -2.7934      2.00000
    267      -2.7131      2.00001
    268      -2.6802      2.00002
    269      -2.6487      2.00004
    270      -2.6413      2.00005
    271      -2.6250      2.00008
    272      -2.6144      2.00011
    273      -2.5775      2.00032
    274      -2.5284      2.00112
    275      -2.4903      2.00270
    276      -2.4565      2.00548
    277      -2.4338      2.00847
    278      -2.3059      2.05134
    279      -2.1898      2.04172
    280      -2.1309      1.89694
    281       3.2004     -0.00000
    282       3.3006     -0.00000
    283       3.5700      0.00000
    284       3.5884      0.00000
    285       4.0182      0.00000
    286       4.2345      0.00000
    287       4.4350      0.00000
    288       4.5871      0.00000
    289       4.6567      0.00000
    290       4.6926      0.00000
    291       4.8766      0.00000
    292       5.0217      0.00000
    293       5.1295      0.00000
    294       5.1852      0.00000
    295       5.3056      0.00000
    296       5.3530      0.00000
    297       5.5100      0.00000
    298       5.5645      0.00000
    299       5.6367      0.00000
    300       5.6661      0.00000
    301       5.7194      0.00000
    302       5.8035      0.00000
    303       5.8352      0.00000
    304       5.8513      0.00000
    305       5.9229      0.00000
    306       5.9320      0.00000
    307       6.0150      0.00000
    308       6.0649      0.00000
    309       6.1233      0.00000
    310       6.2095      0.00000
    311       6.2466      0.00000
    312       6.2851      0.00000
    313       6.3138      0.00000
    314       6.3772      0.00000
    315       6.4327      0.00000
    316       6.4631      0.00000
    317       6.4933      0.00000
    318       6.4999      0.00000
    319       6.5165      0.00000
    320       6.5783      0.00000
    321       6.5966      0.00000
    322       6.6376      0.00000
    323       6.6902      0.00000
    324       6.7152      0.00000
    325       6.7582      0.00000
    326       6.7862      0.00000
    327       6.8442      0.00000
    328       6.8773      0.00000
    329       6.8839      0.00000
    330       6.9259      0.00000
    331       6.9431      0.00000
    332       6.9865      0.00000
    333       7.0116      0.00000
    334       7.0283      0.00000
    335       7.0512      0.00000
    336       7.1160      0.00000
    337       7.1352      0.00000
    338       7.1504      0.00000
    339       7.1794      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.2929      2.00000
      2     -22.0827      2.00000
      3     -21.5824      2.00000
      4     -21.5167      2.00000
      5     -21.4740      2.00000
      6     -21.4539      2.00000
      7     -21.4240      2.00000
      8     -21.3942      2.00000
      9     -21.3825      2.00000
     10     -21.3633      2.00000
     11     -21.2753      2.00000
     12     -21.2561      2.00000
     13     -21.1702      2.00000
     14     -21.1561      2.00000
     15     -21.0877      2.00000
     16     -21.0302      2.00000
     17     -20.9565      2.00000
     18     -20.8861      2.00000
     19     -20.8211      2.00000
     20     -20.8096      2.00000
     21     -20.7362      2.00000
     22     -20.6757      2.00000
     23     -20.6417      2.00000
     24     -20.5801      2.00000
     25     -20.5147      2.00000
     26     -20.4669      2.00000
     27     -20.4495      2.00000
     28     -20.3388      2.00000
     29     -20.3303      2.00000
     30     -20.3006      2.00000
     31     -20.2652      2.00000
     32     -20.1993      2.00000
     33     -20.1382      2.00000
     34     -20.1235      2.00000
     35     -20.0845      2.00000
     36     -20.0587      2.00000
     37     -20.0345      2.00000
     38     -20.0160      2.00000
     39     -20.0017      2.00000
     40     -19.9912      2.00000
     41     -19.9578      2.00000
     42     -19.8890      2.00000
     43     -19.8649      2.00000
     44     -19.8197      2.00000
     45     -19.8104      2.00000
     46     -19.7768      2.00000
     47     -19.7655      2.00000
     48     -19.7468      2.00000
     49     -19.7404      2.00000
     50     -19.7271      2.00000
     51     -19.7232      2.00000
     52     -19.7142      2.00000
     53     -19.7021      2.00000
     54     -19.6810      2.00000
     55     -19.6793      2.00000
     56     -19.6735      2.00000
     57     -19.6717      2.00000
     58     -19.6623      2.00000
     59     -19.6489      2.00000
     60     -19.6414      2.00000
     61     -19.6269      2.00000
     62     -19.6256      2.00000
     63     -19.6118      2.00000
     64     -19.5972      2.00000
     65     -19.5508      2.00000
     66     -19.5487      2.00000
     67     -19.5216      2.00000
     68     -19.4219      2.00000
     69     -19.1922      2.00000
     70     -19.0004      2.00000
     71     -11.1330      2.00000
     72     -11.0137      2.00000
     73     -10.9538      2.00000
     74     -10.8991      2.00000
     75     -10.8906      2.00000
     76     -10.7010      2.00000
     77     -10.6588      2.00000
     78     -10.5653      2.00000
     79     -10.5469      2.00000
     80     -10.5103      2.00000
     81     -10.4070      2.00000
     82     -10.3139      2.00000
     83     -10.2039      2.00000
     84     -10.1351      2.00000
     85     -10.0756      2.00000
     86      -9.8038      2.00000
     87      -9.7829      2.00000
     88      -9.5948      2.00000
     89      -9.5348      2.00000
     90      -9.3358      2.00000
     91      -9.2683      2.00000
     92      -9.2130      2.00000
     93      -9.0547      2.00000
     94      -8.9436      2.00000
     95      -8.9213      2.00000
     96      -8.9016      2.00000
     97      -8.7813      2.00000
     98      -8.7154      2.00000
     99      -8.6246      2.00000
    100      -8.6092      2.00000
    101      -8.5506      2.00000
    102      -8.5365      2.00000
    103      -8.4676      2.00000
    104      -8.4434      2.00000
    105      -8.3521      2.00000
    106      -8.3248      2.00000
    107      -8.3152      2.00000
    108      -8.2941      2.00000
    109      -8.1368      2.00000
    110      -8.0088      2.00000
    111      -7.9289      2.00000
    112      -7.9238      2.00000
    113      -7.9116      2.00000
    114      -7.8004      2.00000
    115      -7.7736      2.00000
    116      -7.7390      2.00000
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    118      -7.7187      2.00000
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    120      -7.6592      2.00000
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    122      -7.6305      2.00000
    123      -7.5950      2.00000
    124      -7.5784      2.00000
    125      -7.5674      2.00000
    126      -7.5501      2.00000
    127      -7.5265      2.00000
    128      -7.4856      2.00000
    129      -7.4711      2.00000
    130      -7.4472      2.00000
    131      -7.4074      2.00000
    132      -7.3857      2.00000
    133      -7.3328      2.00000
    134      -7.3283      2.00000
    135      -7.2828      2.00000
    136      -7.2588      2.00000
    137      -7.1645      2.00000
    138      -6.9581      2.00000
    139      -6.8419      2.00000
    140      -6.8209      2.00000
    141      -6.6600      2.00000
    142      -6.3409      2.00000
    143      -6.0441      2.00000
    144      -5.7943      2.00000
    145      -5.6723      2.00000
    146      -5.5886      2.00000
    147      -5.5716      2.00000
    148      -5.5621      2.00000
    149      -5.4883      2.00000
    150      -5.4763      2.00000
    151      -5.4150      2.00000
    152      -5.3885      2.00000
    153      -5.3586      2.00000
    154      -5.3335      2.00000
    155      -5.3078      2.00000
    156      -5.2949      2.00000
    157      -5.2807      2.00000
    158      -5.2566      2.00000
    159      -5.1973      2.00000
    160      -5.1626      2.00000
    161      -5.1524      2.00000
    162      -5.1429      2.00000
    163      -5.1103      2.00000
    164      -5.0800      2.00000
    165      -5.0603      2.00000
    166      -5.0428      2.00000
    167      -5.0109      2.00000
    168      -4.9954      2.00000
    169      -4.9835      2.00000
    170      -4.9519      2.00000
    171      -4.9369      2.00000
    172      -4.8830      2.00000
    173      -4.8600      2.00000
    174      -4.8265      2.00000
    175      -4.8135      2.00000
    176      -4.7924      2.00000
    177      -4.7644      2.00000
    178      -4.7495      2.00000
    179      -4.7425      2.00000
    180      -4.7007      2.00000
    181      -4.6845      2.00000
    182      -4.6708      2.00000
    183      -4.6638      2.00000
    184      -4.6323      2.00000
    185      -4.6216      2.00000
    186      -4.6151      2.00000
    187      -4.5615      2.00000
    188      -4.5523      2.00000
    189      -4.5337      2.00000
    190      -4.4896      2.00000
    191      -4.4542      2.00000
    192      -4.4466      2.00000
    193      -4.4180      2.00000
    194      -4.3911      2.00000
    195      -4.3617      2.00000
    196      -4.3142      2.00000
    197      -4.2533      2.00000
    198      -4.2411      2.00000
    199      -4.2021      2.00000
    200      -4.1866      2.00000
    201      -4.1785      2.00000
    202      -4.1260      2.00000
    203      -4.1056      2.00000
    204      -4.0993      2.00000
    205      -4.0681      2.00000
    206      -4.0558      2.00000
    207      -4.0405      2.00000
    208      -4.0260      2.00000
    209      -4.0048      2.00000
    210      -3.9765      2.00000
    211      -3.9629      2.00000
    212      -3.9500      2.00000
    213      -3.9268      2.00000
    214      -3.8971      2.00000
    215      -3.8732      2.00000
    216      -3.8703      2.00000
    217      -3.8557      2.00000
    218      -3.8376      2.00000
    219      -3.7956      2.00000
    220      -3.7917      2.00000
    221      -3.7819      2.00000
    222      -3.7563      2.00000
    223      -3.7512      2.00000
    224      -3.7394      2.00000
    225      -3.7130      2.00000
    226      -3.7068      2.00000
    227      -3.6661      2.00000
    228      -3.6589      2.00000
    229      -3.6385      2.00000
    230      -3.5970      2.00000
    231      -3.5872      2.00000
    232      -3.5361      2.00000
    233      -3.5199      2.00000
    234      -3.4914      2.00000
    235      -3.4435      2.00000
    236      -3.4158      2.00000
    237      -3.3984      2.00000
    238      -3.3416      2.00000
    239      -3.3221      2.00000
    240      -3.3099      2.00000
    241      -3.2981      2.00000
    242      -3.2924      2.00000
    243      -3.2470      2.00000
    244      -3.2356      2.00000
    245      -3.2180      2.00000
    246      -3.1946      2.00000
    247      -3.1731      2.00000
    248      -3.1566      2.00000
    249      -3.0933      2.00000
    250      -3.0693      2.00000
    251      -3.0608      2.00000
    252      -3.0528      2.00000
    253      -3.0138      2.00000
    254      -3.0103      2.00000
    255      -2.9914      2.00000
    256      -2.9854      2.00000
    257      -2.9605      2.00000
    258      -2.9503      2.00000
    259      -2.9182      2.00000
    260      -2.9060      2.00000
    261      -2.8908      2.00000
    262      -2.8839      2.00000
    263      -2.8662      2.00000
    264      -2.8392      2.00000
    265      -2.7759      2.00000
    266      -2.7452      2.00000
    267      -2.7215      2.00000
    268      -2.7095      2.00001
    269      -2.6859      2.00001
    270      -2.6557      2.00003
    271      -2.5939      2.00020
    272      -2.5813      2.00029
    273      -2.5770      2.00032
    274      -2.5601      2.00051
    275      -2.5241      2.00124
    276      -2.4986      2.00224
    277      -2.4893      2.00275
    278      -2.2944      2.05652
    279      -2.1889      2.04063
    280      -2.1534      1.97022
    281       3.3948      0.00000
    282       3.5757      0.00000
    283       3.8360      0.00000
    284       3.9657      0.00000
    285       3.9935      0.00000
    286       4.0084      0.00000
    287       4.0353      0.00000
    288       4.3289      0.00000
    289       4.5638      0.00000
    290       4.6733      0.00000
    291       4.7036      0.00000
    292       4.7956      0.00000
    293       4.9723      0.00000
    294       5.1167      0.00000
    295       5.1858      0.00000
    296       5.2608      0.00000
    297       5.3216      0.00000
    298       5.4359      0.00000
    299       5.4506      0.00000
    300       5.5769      0.00000
    301       5.6456      0.00000
    302       5.7716      0.00000
    303       5.9104      0.00000
    304       5.9179      0.00000
    305       6.0429      0.00000
    306       6.1118      0.00000
    307       6.1643      0.00000
    308       6.2180      0.00000
    309       6.2659      0.00000
    310       6.3376      0.00000
    311       6.3630      0.00000
    312       6.4302      0.00000
    313       6.4455      0.00000
    314       6.4813      0.00000
    315       6.5324      0.00000
    316       6.5432      0.00000
    317       6.5886      0.00000
    318       6.6199      0.00000
    319       6.6329      0.00000
    320       6.6529      0.00000
    321       6.7134      0.00000
    322       6.7326      0.00000
    323       6.7573      0.00000
    324       6.8029      0.00000
    325       6.8306      0.00000
    326       6.8529      0.00000
    327       6.8840      0.00000
    328       6.9022      0.00000
    329       6.9192      0.00000
    330       6.9386      0.00000
    331       6.9876      0.00000
    332       6.9893      0.00000
    333       7.0120      0.00000
    334       7.0309      0.00000
    335       7.0519      0.00000
    336       7.0770      0.00000
    337       7.1235      0.00000
    338       7.1390      0.00000
    339       7.2070      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
 19.185  26.771  -0.002  -0.001  -0.001  -0.004  -0.002  -0.002
 26.771  37.363  -0.003  -0.002  -0.002  -0.006  -0.003  -0.003
 -0.002  -0.003   4.279  -0.000   0.000   7.981  -0.000   0.000
 -0.001  -0.002  -0.000   4.279  -0.000  -0.000   7.981  -0.000
 -0.001  -0.002   0.000  -0.000   4.279   0.000  -0.000   7.981
 -0.004  -0.006   7.981  -0.000   0.000  14.894  -0.001   0.000
 -0.002  -0.003  -0.000   7.981  -0.000  -0.001  14.894  -0.001
 -0.002  -0.003   0.000  -0.000   7.981   0.000  -0.001  14.894
 total augmentation occupancy for first ion, spin component:           1
 13.356  -7.078   0.194   0.006   0.075  -0.080  -0.004  -0.033
 -7.078   3.881  -0.113  -0.002  -0.041   0.045   0.002   0.019
  0.194  -0.113   5.979   0.059  -0.119  -1.967  -0.015   0.046
  0.006  -0.002   0.059   6.440   0.021  -0.015  -2.147  -0.009
  0.075  -0.041  -0.119   0.021   5.976   0.046  -0.009  -1.965
 -0.080   0.045  -1.967  -0.015   0.046   0.667   0.005  -0.018
 -0.004   0.002  -0.015  -2.147  -0.009   0.005   0.736   0.003
 -0.033   0.019   0.046  -0.009  -1.965  -0.018   0.003   0.666


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   483.59719   483.59719   483.59719
  Ewald   57792.28491 57498.61661-69088.87976     2.43185   349.58201  -137.39597
  Hartree 67818.92590 67312.63126-56909.62052    55.66739   371.57103   -76.69991
  E(xc)   -2610.71250 -2609.32621 -2610.83169     0.65616    -0.18704    -0.50327
  Local  ************************118087.29568   -44.60862  -734.28989   181.48510
  n-local  -802.27878  -797.42816  -782.69247    -9.57881    -3.04101     1.49390
  augment   335.64587   331.49823   330.47352     0.28609     1.09635     1.89286
  Kinetic 10534.81918 10466.98815 10448.87659     3.03660    15.75744    29.07827
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -17.5981670    -26.7241794    -41.7814684      7.8906575      0.4888947     -0.6490250
  in kB      -12.6749326    -19.2478667    -30.0927532      5.6831801      0.3521223     -0.4674548
  external PRESSURE =     -20.6718509 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
 -----------------------------------------------------------------------------------------------
   0.531E+01 0.113E+02 0.741E+02   -.484E+01 -.104E+02 -.738E+02   -.454E+00 -.799E+00 -.107E+00   0.111E-02 0.242E-02 0.872E-02
   0.226E+01 0.782E+01 0.232E+03   -.242E+01 -.761E+01 -.231E+03   0.865E-01 -.264E+00 -.390E+00   -.197E-03 0.549E-03 0.875E-02
   0.408E+02 0.590E+02 -.454E+03   -.408E+02 -.600E+02 0.454E+03   -.791E-01 0.889E+00 -.235E+00   -.582E-03 0.473E-02 -.950E-02
   0.232E+01 -.917E+01 0.508E+03   -.265E+01 0.118E+02 -.510E+03   0.321E+00 -.268E+01 0.138E+01   0.177E-02 -.825E-03 0.606E-02
   0.197E+02 -.175E+01 -.751E+02   -.166E+02 0.284E+01 0.761E+02   -.315E+01 -.642E+00 -.151E+01   0.517E-02 0.202E-02 0.954E-02
   0.817E+01 0.286E+00 0.376E+03   -.798E+01 -.113E+00 -.376E+03   -.195E+00 -.162E+00 0.207E+00   -.380E-03 0.286E-03 0.957E-02
   -.894E+01 0.821E+01 -.210E+03   0.231E+01 -.541E+01 0.212E+03   0.653E+01 -.295E+01 -.107E+01   -.753E-02 -.433E-02 -.918E-05
   0.159E+00 -.636E-01 0.750E+02   -.299E+00 -.151E+00 -.746E+02   0.233E-01 -.147E-01 -.515E-01   -.185E-03 -.314E-02 0.972E-02
   -.306E+00 0.562E+01 0.228E+03   0.190E+00 -.526E+01 -.228E+03   0.908E-01 -.355E+00 -.336E+00   -.725E-03 -.821E-03 0.905E-02
   0.267E+02 -.658E+02 -.439E+03   -.276E+02 0.645E+02 0.439E+03   0.964E+00 0.127E+01 -.149E+00   -.254E-02 -.284E-02 -.522E-02
   0.308E+01 -.145E+02 0.510E+03   -.334E+01 0.171E+02 -.511E+03   0.244E+00 -.262E+01 0.151E+01   0.244E-02 -.125E-02 0.562E-02
   0.116E+02 0.187E+01 -.103E+03   -.110E+02 -.238E+01 0.103E+03   -.195E+00 0.315E+00 0.761E+00   0.154E-02 0.927E-04 0.429E-02
   0.664E+01 -.220E+01 0.374E+03   -.657E+01 0.218E+01 -.374E+03   -.737E-01 -.224E-01 0.301E+00   -.405E-03 0.744E-04 0.975E-02
   0.514E+01 0.155E+02 -.272E+03   -.422E+01 -.149E+02 0.273E+03   -.838E+00 -.508E+00 -.725E+00   -.784E-03 0.200E-02 0.260E-02
   -.446E+01 -.147E+01 0.813E+02   0.453E+01 0.106E+01 -.816E+02   -.421E-01 0.387E+00 0.184E+00   -.107E-02 0.143E-02 0.744E-02
   -.642E+01 0.638E+01 0.227E+03   0.645E+01 -.608E+01 -.227E+03   0.633E-01 -.318E+00 0.161E+00   0.545E-03 0.561E-03 0.863E-02
   -.418E+02 0.909E+02 -.493E+03   0.391E+02 -.867E+02 0.491E+03   0.262E+01 -.427E+01 0.266E+01   0.617E-03 0.149E-02 -.288E-02
   -.586E+01 -.437E+01 0.512E+03   0.547E+01 0.714E+01 -.513E+03   0.439E+00 -.279E+01 0.148E+01   0.295E-03 -.105E-02 0.544E-02
   0.360E+00 -.149E+02 -.642E+02   -.948E+00 0.161E+02 0.639E+02   0.325E+00 -.421E+00 0.146E+00   -.323E-02 -.136E-02 0.546E-02
   -.126E+01 0.719E+00 0.381E+03   0.131E+01 -.706E+00 -.381E+03   -.160E-01 0.308E-01 -.419E+00   -.593E-03 -.185E-03 0.940E-02
   -.105E+02 -.217E+02 -.228E+03   0.131E+02 0.215E+02 0.226E+03   -.288E+01 0.105E+00 0.154E+01   0.247E-02 -.415E-03 -.878E-03
   -.326E+01 -.869E+01 0.755E+02   0.306E+01 0.767E+01 -.750E+02   0.131E+00 0.928E+00 -.289E+00   -.771E-03 -.153E-02 0.670E-02
   -.791E-03 0.451E+01 0.233E+03   0.394E+00 -.427E+01 -.233E+03   -.316E+00 -.201E+00 0.163E+00   0.113E-02 -.583E-03 0.943E-02
   -.423E+02 -.778E+02 -.470E+03   0.370E+02 0.787E+02 0.474E+03   0.496E+01 -.119E+01 -.348E+01   0.163E-02 -.112E-02 -.373E-02
   -.659E+01 -.678E+01 0.513E+03   0.606E+01 0.956E+01 -.514E+03   0.577E+00 -.277E+01 0.150E+01   0.212E-03 -.896E-03 0.482E-02
   -.502E+01 0.227E+01 -.103E+03   0.387E+01 -.380E+01 0.102E+03   0.141E+01 0.854E+00 0.237E+01   -.168E-02 0.139E-02 0.460E-02
   -.265E+01 -.647E+01 0.386E+03   0.245E+01 0.609E+01 -.385E+03   0.215E+00 0.382E+00 -.156E+00   -.976E-03 -.331E-03 0.100E-01
   -.289E+02 0.123E+02 -.280E+03   0.258E+02 -.132E+02 0.279E+03   0.327E+01 0.876E+00 0.103E+01   0.766E-03 0.652E-03 0.186E-03
   -.249E+02 0.225E+02 -.547E+03   0.285E+02 -.222E+02 0.545E+03   -.371E+01 -.189E+00 0.210E+01   0.224E-02 -.116E-02 -.390E-02
   -.968E+01 0.659E+02 -.572E+03   0.710E+01 -.650E+02 0.569E+03   0.266E+01 -.756E+00 0.276E+01   -.256E-02 0.399E-03 -.712E-02
   0.247E+02 -.291E+02 -.565E+03   -.187E+02 0.274E+02 0.561E+03   -.634E+01 0.194E+01 0.402E+01   -.170E-02 -.165E-02 -.347E-02
   0.764E+02 -.481E+02 0.903E+03   -.962E+02 0.412E+02 -.929E+03   0.198E+02 0.690E+01 0.254E+02   0.117E-02 0.861E-03 -.229E-02
   0.536E+02 -.245E+02 -.116E+03   -.639E+02 0.367E+02 0.129E+03   0.102E+02 -.122E+02 -.129E+02   0.146E-02 0.307E-02 0.107E-01
   0.108E+03 0.542E+01 0.458E+03   -.132E+03 -.714E+01 -.458E+03   0.240E+02 0.175E+01 -.460E+00   -.874E-03 0.764E-03 0.139E-01
   0.833E+02 0.103E+03 -.336E+03   -.919E+02 -.114E+03 0.316E+03   0.872E+01 0.105E+02 0.195E+02   -.323E-02 0.418E-02 0.504E-03
   -.380E+02 0.795E+02 0.863E+03   0.314E+02 -.109E+03 -.849E+03   0.656E+01 0.291E+02 -.146E+02   0.170E-02 0.142E-02 -.138E-02
   -.607E+02 -.286E+02 0.716E+02   0.792E+02 0.382E+02 -.804E+02   -.185E+02 -.983E+01 0.859E+01   0.266E-02 0.343E-02 0.141E-01
   -.858E+02 0.654E+01 0.448E+03   0.107E+03 -.911E+01 -.448E+03   -.211E+02 0.246E+01 -.273E+00   0.319E-03 -.965E-03 0.140E-01
   0.392E+02 -.226E+02 -.619E+03   -.342E+02 0.846E+01 0.636E+03   -.486E+01 0.141E+02 -.171E+02   -.428E-02 -.680E-02 -.714E-02
   0.167E+02 0.975E+02 0.709E+03   -.204E+02 -.121E+03 -.713E+03   0.372E+01 0.230E+02 0.415E+01   -.121E-02 -.440E-03 0.941E-02
   0.605E+02 -.806E+01 -.899E+02   -.742E+02 0.552E+01 0.744E+02   0.134E+02 0.189E+01 0.166E+02   -.732E-02 -.219E-02 0.759E-02
   0.167E+02 -.937E+02 0.641E+03   -.185E+02 0.115E+03 -.637E+03   0.172E+01 -.212E+02 -.464E+01   0.143E-02 0.199E-03 0.110E-01
   0.515E+02 -.867E+02 -.324E+03   -.565E+02 0.104E+03 0.341E+03   0.495E+01 -.168E+02 -.171E+02   0.179E-02 -.179E-02 0.360E-02
   -.212E+02 0.978E+02 0.160E+03   0.280E+02 -.119E+03 -.151E+03   -.676E+01 0.216E+02 -.918E+01   0.712E-03 0.726E-03 0.134E-01
   0.795E+02 0.893E+02 -.858E+03   -.817E+02 -.731E+02 0.889E+03   0.229E+01 -.160E+02 -.302E+02   0.317E-02 0.425E-02 -.708E-02
   -.252E+02 -.453E+02 0.303E+03   0.317E+02 0.585E+02 -.314E+03   -.659E+01 -.132E+02 0.104E+02   0.880E-03 0.157E-02 0.130E-01
   -.586E+02 0.114E+03 -.944E+03   0.631E+02 -.121E+03 0.967E+03   -.445E+01 0.764E+01 -.222E+02   0.240E-02 0.136E-02 -.387E-02
   0.897E+02 -.469E+02 0.892E+03   -.116E+03 0.424E+02 -.913E+03   0.262E+02 0.447E+01 0.202E+02   0.171E-02 -.601E-03 0.393E-03
   0.735E+02 -.456E+02 -.691E+02   -.889E+02 0.548E+02 0.785E+02   0.151E+02 -.893E+01 -.988E+01   0.265E-02 -.221E-02 0.129E-01
   0.103E+03 -.327E+00 0.456E+03   -.127E+03 -.114E+01 -.455E+03   0.241E+02 0.155E+01 -.648E+00   -.114E-02 -.568E-03 0.139E-01
   -.638E+02 -.845E+01 -.421E+03   0.804E+02 -.441E+01 0.407E+03   -.165E+02 0.128E+02 0.135E+02   -.285E-02 -.190E-02 0.309E-04
   -.460E+02 0.852E+02 0.861E+03   0.402E+02 -.114E+03 -.845E+03   0.585E+01 0.288E+02 -.161E+02   0.208E-02 -.582E-03 -.237E-02
   -.503E+02 -.413E+02 0.596E+02   0.649E+02 0.518E+02 -.704E+02   -.146E+02 -.104E+02 0.108E+02   0.620E-03 -.253E-02 0.101E-01
   -.893E+02 0.387E+01 0.447E+03   0.111E+03 -.559E+01 -.447E+03   -.219E+02 0.166E+01 -.399E+00   0.602E-03 0.679E-03 0.138E-01
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 -----------------------------------------------------------------------------------------------
   -.108E+03 -.814E+02 0.872E+02   0.142E-13 0.995E-13 -.188E-11   0.108E+03 0.815E+02 -.876E+02   0.217E-03 0.214E-02 0.435E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.22251      1.26131      9.04344         0.015547      0.143283      0.186263
      3.61639      1.20186      7.19583        -0.071102     -0.050502      0.041656
      2.93385      0.85522     14.25175        -0.023043     -0.121092     -0.355995
      0.95336      3.86737      3.50655        -0.015181     -0.026701      0.100803
      0.88511      3.71588     10.83686        -0.027776      0.452379     -0.523403
      3.39957      3.60760      5.35624        -0.008323      0.012224      0.035998
      3.34156      3.36649     12.55875        -0.112592     -0.162369      0.187708
      1.23036      6.14443      8.94875        -0.117504     -0.232805      0.334986
      3.67381      6.07690      7.18436        -0.026086      0.001446      0.162394
      3.26658      5.75717     14.43524         0.063420      0.065384      0.133140
      1.08088      8.72505      3.43409        -0.009580      0.002458      0.088935
      0.83505      8.52989     10.86021         0.354191     -0.198683      0.012513
      3.47900      8.48857      5.35309        -0.011034     -0.037643      0.042558
      3.34598      8.16935     12.62060         0.082463      0.069332      0.324043
      6.06295      1.68164      9.06016         0.029707     -0.024249     -0.112331
      8.44711      0.95776      7.22042         0.089257     -0.014081      0.001796
      7.88918      1.22218     14.47828        -0.024719      0.003199      0.016550
      5.78885      3.58967      3.47989         0.043399     -0.028884      0.113607
      5.82152      4.13223     10.79981        -0.267421      0.855646     -0.118654
      8.22723      3.38064      5.37634         0.028149      0.043114      0.035300
      8.15126      3.45970     12.55915        -0.251676     -0.122247     -0.007135
      6.13485      6.60862      9.02305        -0.069575     -0.089316      0.222853
      8.50944      5.88563      7.14719         0.077972      0.038730      0.136143
      7.97981      6.43144     15.27598        -0.371908     -0.288033      0.010153
      5.86005      8.46696      3.45793         0.045481      0.005953      0.134297
      5.72428      9.00627     10.85230         0.267196     -0.672893      0.604410
      8.32562      8.27961      5.30484         0.006999      0.000440      0.010474
      8.16974      8.35610     12.76672         0.119176     -0.091764      0.235624
      9.40097      3.78802     15.25100        -0.093516      0.128440     -0.079008
      5.23098      2.19605     15.25447         0.079451      0.166326     -0.158962
      5.54059      5.06952     16.51374        -0.350168      0.198862     -0.434411
      0.67119      0.16173      2.42132        -0.006007     -0.006576     -0.029146
      0.76780      0.29346     10.27278        -0.107179     -0.011624     -0.063797
      2.91128      2.35946      6.28834         0.002786      0.034944     -0.023410
      2.92748      1.79710     12.90381         0.063379     -0.069342      0.132241
      1.47831      2.63152      2.52086         0.014538      0.023403     -0.038071
      1.49556      2.70844      9.72226        -0.040814     -0.226842     -0.183587
      4.04844      4.78404      6.27610         0.021840     -0.103750     -0.067879
      3.43192      4.23252     13.94005         0.107124     -0.001068     -0.014488
      4.50654      3.02370      4.31286         0.056324     -0.020320     -0.050835
      4.34341      3.66693     11.26079        -0.367093     -0.650114      1.072909
      2.14386      4.25717      4.55451        -0.067644      0.024400     -0.042908
      1.90775      3.95391     12.03374        -0.106142      0.060053     -0.149820
      2.57870      0.69806      8.34730         0.052743     -0.010855     -0.073473
      1.45257      0.68735     14.91160         0.153592      0.211617      0.165801
      0.11021      1.42344      7.87481        -0.069621      0.011325     -0.082786
      8.73264      2.26550     15.44008         0.034973      0.109636      0.025994
      0.46855      5.08377      2.57039        -0.001521      0.004976     -0.023086
      0.66453      5.14960     10.10374        -0.270594      0.196068     -0.496472
      2.97805      7.24526      6.28421        -0.017144      0.079687     -0.067990
      3.70875      6.69293     13.16537         0.045038     -0.104110     -0.007747
      1.58928      7.44464      2.49881         0.013668     -0.021276     -0.035979
      1.37728      7.59736      9.65529        -0.038286      0.117410     -0.024032
      4.08337      9.68223      6.28579         0.020994     -0.056600     -0.036124
      3.64308      9.18656     13.86215        -0.047129      0.040167     -0.048571
      4.61780      7.90053      4.34818         0.041990      0.003921     -0.035652
      4.25961      8.49336     11.33067         0.349039      0.169485     -0.400240
      2.24916      9.12422      4.50229        -0.049808      0.026799     -0.035555
      1.79675      8.40398     12.17411        -0.107644      0.023757     -0.093540
      2.67365      5.63953      8.39714         0.087301      0.026322     -0.124976
      0.25361      6.27231      7.66067        -0.039390      0.063429     -0.133990
      9.00238      5.25783     15.94039         0.064992     -0.085067     -0.092060
      5.41072      9.63904      2.44869         0.005405     -0.005170     -0.040821
      5.58200      0.79556     10.34351         0.096231     -0.043792      0.209285
      7.93904      1.91280      6.00913        -0.032749      0.050581     -0.017978
      7.62203      1.98131     13.05048         0.034472      0.111445     -0.079667
      6.31234      2.32119      2.53686        -0.014046      0.008495     -0.035192
      6.39338      3.17739      9.61049         0.083386     -0.090463      0.139815
      8.53974      4.34863      6.64330        -0.018064     -0.117971     -0.095027
      8.97659      4.19517     13.72475         0.152964      0.057369      0.301110
      9.47558      3.22251      4.35528         0.083539     -0.023163     -0.061375
      9.19630      3.19497     11.41241         1.031017     -0.356110     -1.735318
      6.95325      3.96298      4.55802        -0.076535      0.017258     -0.049329
      6.85796      4.26278     12.04962         0.070954     -0.025875     -0.001160
      7.36775      0.96360      8.43014        -0.068641      0.016733      0.029140
      6.46797      1.06462     15.30381         0.041118     -0.032324     -0.034461
      4.92637      1.82554      7.91693         0.045486      0.007724      0.031410
      3.79334      1.48310     15.49957        -0.018249     -0.016070      0.147432
      5.37401      4.77851      2.47698        -0.008865      0.016365     -0.061619
      5.70209      5.65574     10.26315        -0.202306      0.102607     -0.418429
      8.02405      6.79255      5.89061        -0.038124      0.066579     -0.056018
      8.14794      7.01724     13.73402         0.177802      0.163076     -0.172301
      6.35244      7.18407      2.51896         0.011918      0.000526     -0.039157
      6.29235      8.10836      9.62738         0.001125      0.112941     -0.091315
      8.64195      9.21814      6.59683         0.005069     -0.054156     -0.038524
      8.57919      9.55201     13.94366        -0.023645      0.022960     -0.067710
      9.57290      8.14634      4.28435         0.094730     -0.020983     -0.048377
      9.10077      8.08767     11.38626        -0.856226      0.466803      1.841513
      7.05564      8.87635      4.48975        -0.092532      0.045308     -0.067636
      6.72872      8.83573     12.16546        -0.077689      0.060262     -0.076301
      7.53745      6.07474      8.42896         0.000499     -0.012446     -0.061458
      6.54211      5.66856     15.30421         0.206082      0.012173      0.000021
      5.04257      6.65376      7.83014        -0.023119      0.022073     -0.104874
      4.18075      5.84059     15.78338         0.265688     -0.031530      0.223932
      5.36948      3.43081     16.28848         0.124703      0.033225     -0.038827
      5.24131      2.64756     13.65555        -0.080637      0.048962      0.214761
      8.14117      7.63188     16.38898         0.017169     -0.111582     -0.078786
      1.17932      3.59091     15.77604         0.037355     -0.088956      0.016045
      1.78132      6.33185     14.80284        -0.153063      0.117976     -0.046884
      6.57427      5.16609     17.85548        -0.385998      0.150154     -0.151286
      4.28879      5.61729     18.07336         0.261050     -0.481679      0.406558
      0.97890      1.10553      2.51757         0.001045     -0.022134     -0.000854
      1.91994      2.91559      1.70414         0.005502     -0.014968      0.017127
      0.90863      5.97807      2.57133         0.004627     -0.001977      0.005608
      2.02044      7.69333      1.66475        -0.003087     -0.010231      0.035757
      5.74587      0.83143      2.53578         0.004225     -0.016084     -0.015520
      6.68857      2.58671      1.68167         0.003131     -0.010026      0.019184
      5.74850      5.70069      2.54215         0.013627      0.009381      0.004550
      6.74205      7.43679      1.66582         0.009516     -0.017438      0.028210
      5.95869      2.22058     13.14391         0.144668     -0.039452     -0.118347
      0.75997      0.14413     14.50152        -0.169903     -0.156988     -0.137940
      7.55180      8.39730     16.29120         0.021829      0.043623     -0.020782
      1.45770      2.65080     15.78560         0.038082      0.038248     -0.000566
      1.27367      5.94109     15.53268         0.033631     -0.061486      0.106511
      7.51750      5.13896     17.62996         0.218501      0.039185     -0.045992
      4.91645      6.06112     18.68980        -0.384646     -0.011121     -0.183322
      3.70356      6.22518     17.56969         0.136473      0.146332      0.212152
 -----------------------------------------------------------------------------------
    total drift:                                0.059880      0.035841      0.046185


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -846.2411780084 eV

  energy  without entropy=     -846.2840658711  energy(sigma->0) =     -846.25547396
 


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




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



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        0.630   0.982   0.499   2.110
    4        0.627   0.982   0.503   2.113
    5        0.625   0.999   0.532   2.156
    6        0.619   0.975   0.509   2.103
    7        0.606   0.930   0.476   2.012
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.626   0.985   0.509   2.120
   11        0.627   0.983   0.505   2.115
   12        0.620   0.982   0.516   2.117
   13        0.619   0.975   0.508   2.102
   14        0.625   0.991   0.521   2.137
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.619   0.948   0.473   2.041
   18        0.629   0.982   0.501   2.112
   19        0.622   0.987   0.519   2.129
   20        0.617   0.981   0.519   2.118
   21        0.636   1.030   0.556   2.222
   22        0.619   0.988   0.526   2.134
   23        0.621   0.989   0.524   2.133
   24        0.619   0.939   0.462   2.020
   25        0.629   0.982   0.500   2.112
   26        0.615   0.966   0.502   2.083
   27        0.617   0.980   0.518   2.116
   28        0.599   0.890   0.430   1.920
   29        0.623   0.954   0.471   2.048
   30        0.623   0.964   0.485   2.073
   31        0.591   0.873   0.427   1.892
   32        1.238   2.974   0.009   4.221
   33        1.232   2.999   0.005   4.236
   34        1.235   2.987   0.006   4.227
   35        1.236   2.973   0.006   4.215
   36        1.238   2.972   0.010   4.220
   37        1.234   3.000   0.006   4.239
   38        1.233   2.996   0.005   4.233
   39        1.236   3.007   0.006   4.250
   40        1.235   2.990   0.006   4.230
   41        1.234   2.980   0.005   4.219
   42        1.234   2.991   0.005   4.230
   43        1.238   3.010   0.006   4.254
   44        1.235   2.991   0.006   4.232
   45        1.238   2.976   0.010   4.224
   46        1.230   3.005   0.005   4.240
   47        1.236   2.960   0.006   4.202
   48        1.239   2.972   0.009   4.220
   49        1.232   3.001   0.005   4.237
   50        1.235   2.988   0.006   4.228
   51        1.236   2.991   0.006   4.232
   52        1.238   2.972   0.010   4.220
   53        1.233   3.003   0.005   4.241
   54        1.233   2.993   0.005   4.231
   55        1.241   2.983   0.007   4.230
   56        1.235   2.991   0.006   4.231
   57        1.232   3.004   0.005   4.242
   58        1.234   2.992   0.005   4.231
   59        1.234   2.994   0.005   4.232
   60        1.236   2.989   0.006   4.230
   61        1.233   3.001   0.005   4.240
   62        1.241   2.944   0.006   4.191
   63        1.239   2.972   0.009   4.220
   64        1.235   2.992   0.006   4.232
   65        1.234   2.997   0.006   4.237
   66        1.242   2.991   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   3.001   0.005   4.239
   70        1.241   2.996   0.007   4.244
   71        1.230   3.006   0.005   4.240
   72        1.233   3.022   0.006   4.260
   73        1.232   2.996   0.005   4.233
   74        1.238   2.997   0.006   4.241
   75        1.232   3.004   0.005   4.241
   76        1.239   2.952   0.006   4.198
   77        1.231   3.005   0.005   4.241
   78        1.242   2.975   0.007   4.225
   79        1.239   2.973   0.009   4.221
   80        1.234   3.001   0.006   4.241
   81        1.235   2.994   0.006   4.235
   82        1.229   2.970   0.005   4.204
   83        1.238   2.972   0.010   4.220
   84        1.233   2.998   0.006   4.237
   85        1.232   2.999   0.005   4.236
   86        1.233   2.944   0.005   4.182
   87        1.229   3.009   0.004   4.242
   88        1.239   2.955   0.006   4.199
   89        1.233   2.995   0.005   4.233
   90        1.230   2.982   0.004   4.216
   91        1.231   3.007   0.005   4.244
   92        1.241   2.970   0.006   4.217
   93        1.231   3.007   0.005   4.242
   94        1.237   2.969   0.005   4.212
   95        1.230   2.986   0.005   4.220
   96        1.245   2.981   0.010   4.237
   97        1.244   2.951   0.011   4.207
   98        1.246   2.957   0.011   4.214
   99        1.242   2.965   0.010   4.217
  100        1.246   2.946   0.011   4.202
  101        1.248   2.958   0.014   4.220
  102        0.138   0.006   0.000   0.145
  103        0.153   0.006   0.000   0.159
  104        0.138   0.006   0.000   0.145
  105        0.153   0.006   0.000   0.159
  106        0.138   0.006   0.000   0.145
  107        0.153   0.006   0.000   0.159
  108        0.138   0.006   0.000   0.145
  109        0.153   0.006   0.000   0.159
  110        0.149   0.006   0.000   0.156
  111        0.150   0.006   0.000   0.156
  112        0.153   0.006   0.000   0.159
  113        0.148   0.006   0.000   0.154
  114        0.152   0.006   0.000   0.158
  115        0.154   0.006   0.000   0.161
  116        0.148   0.005   0.000   0.153
  117        0.147   0.006   0.000   0.153
--------------------------------------------------
tot         108.09  239.21   16.06  363.36
 

 total amount of memory used by VASP MPI-rank0   426137. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12071. 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):     1053.629
                            User time (sec):      844.030
                          System time (sec):      209.598
                         Elapsed time (sec):     1054.395
  
                   Maximum memory used (kb):      946000.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       329475
                          Major page faults:            0
                 Voluntary context switches:        24970