./iterations/neb0_image05_iter23_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)

Status: running
 vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex                        
  
 MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
 com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
 6685
 
 This VASP executable licensed from Materials Design, Inc.
 
 executed on                        Lin64 date 2025.07.01  03:08:31
 running on    3 total cores
 distrk:  each k-point on    3 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    3 groups


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


 INCAR:
   SYSTEM = No title
   PREC = Normal
   ENCUT = 400.000
   IBRION = -1
   NSW = 0
   ISIF = 2
   NELMIN = 2
   EDIFF = 1.0e-05
   EDIFFG = -0.02
   VOSKOWN = 1
   NBLOCK = 1
   NWRITE = 1
   NELM = 200
   ALGO = Normal (blocked Davidson)
   ISPIN = 1
   INIWAV = 1
   ISTART = 0
   ICHARG = 2
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   ADDGRID = .FALSE.
   ISMEAR = 1
   SIGMA = 0.2
   LREAL = Auto
   LSCALAPACK = .FALSE.
   RWIGS = 1.11 0.73 0.32
   NPAR = 3

 POTCAR:    PAW_PBE Si 05Jan2001                  
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE Si 05Jan2001                  
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE O 08Apr2002                   
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE H 15Jun2001                   
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 19.84
 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry 
 Optimized for a Real-space Cutoff    1.23 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      7    10.119   159.560    0.56E-04    0.22E-03    0.45E-07
   0      7    10.119   115.863    0.56E-04    0.21E-03    0.45E-07
   1      7    10.119    88.339    0.34E-03    0.49E-03    0.11E-06
   1      7    10.119    48.592    0.33E-03    0.48E-03    0.11E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 24.76
 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry 
 Optimized for a Real-space Cutoff    1.38 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    10.150    20.381    0.22E-03    0.32E-03    0.29E-06
   0      8    10.150    15.268    0.23E-03    0.35E-03    0.30E-06
   1      8    10.150     5.964    0.46E-03    0.53E-03    0.21E-06
   1      8    10.150     5.382    0.38E-03    0.45E-03    0.19E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 34.20
 optimisation between [QCUT,QGAM] = [  9.92, 20.18] = [ 27.55,114.04] Ry 
 Optimized for a Real-space Cutoff    1.26 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8     9.919    19.460    0.50E-03    0.23E-03    0.29E-06
   0      8     9.919    12.209    0.48E-03    0.23E-03    0.28E-06
   1      7     9.919     4.655    0.17E-03    0.75E-03    0.30E-06
  PAW_PBE Si 05Jan2001                  :
 energy of atom  1       EATOM= -103.0669
 kinetic energy error for atom=    0.0012 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.1156 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0098 (will be added to EATOM!!)
 
 
 POSCAR: No title
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.125  0.129  0.386-  46 1.62  37 1.62  44 1.63  33 1.63
   2  0.371  0.123  0.307-  77 1.62  54 1.63  44 1.63  34 1.63
   3  0.303  0.088  0.609-  55 1.62  45 1.63  35 1.64  78 1.64
   4  0.098  0.397  0.150-  48 1.61  71 1.62  42 1.63  36 1.67
   5  0.091  0.381  0.463-  43 1.60  37 1.62  49 1.63  72 1.63
   6  0.349  0.370  0.229-  42 1.63  38 1.63  40 1.63  34 1.63
   7  0.344  0.348  0.537-  39 1.64  43 1.64  35 1.66  41 1.68
   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  0.328  0.594  0.618-  39 1.62  99 1.63  51 1.65  94 1.68
  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  0.839  0.539-  51 1.62  57 1.62  55 1.63  59 1.63
  15  0.622  0.173  0.387-  75 1.62  77 1.62  68 1.63  64 1.63
  16  0.867  0.098  0.308-  46 1.62  75 1.62  85 1.62  65 1.62
  17  0.814  0.122  0.617-  66 1.64  47 1.65  76 1.65  86 1.66
  18  0.594  0.368  0.149-  79 1.61  73 1.63  40 1.63  67 1.67
  19  0.597  0.424  0.461-  41 1.62  80 1.62  74 1.63  68 1.63
  20  0.844  0.347  0.229-  71 1.62  73 1.62  65 1.62  69 1.62
  21  0.836  0.353  0.536-  72 1.57  74 1.60  70 1.61  66 1.64
  22  0.630  0.678  0.385-  91 1.61  93 1.62  80 1.62  84 1.62
  23  0.873  0.604  0.305-  69 1.62  91 1.62  61 1.62  81 1.62
  24  0.814  0.655  0.651-  92 1.64  97 1.65  82 1.67  62 1.69
  25  0.601  0.869  0.148-  63 1.61  56 1.63  89 1.63  83 1.66
  26  0.587  0.924  0.463-  84 1.62  64 1.62  57 1.62  90 1.66
  27  0.854  0.850  0.226-  87 1.62  89 1.62  81 1.63  85 1.63
  28  0.839  0.856  0.545-  90 1.64  82 1.65  88 1.68  86 1.72
  29  0.965  0.387  0.651-  98 1.62  70 1.63  62 1.67  47 1.67
  30  0.543  0.219  0.651-  95 1.62  78 1.63  96 1.66  76 1.70
  31  0.573  0.516  0.708-  92 1.66  95 1.67 100 1.68  94 1.90
  32  0.069  0.017  0.103- 102 1.00  11 1.61
  33  0.079  0.030  0.438-  12 1.62   1 1.63
  34  0.299  0.242  0.268-   2 1.63   6 1.63
  35  0.303  0.187  0.552-   3 1.64   7 1.66
  36  0.152  0.270  0.108- 103 0.97   4 1.67
  37  0.153  0.278  0.415-   1 1.62   5 1.62
  38  0.415  0.491  0.268-   9 1.62   6 1.63
  39  0.357  0.440  0.596-  10 1.62   7 1.64
  40  0.462  0.310  0.184-   6 1.63  18 1.63
  41  0.446  0.376  0.481-  19 1.62   7 1.68
  42  0.220  0.437  0.194-   6 1.63   4 1.63
  43  0.196  0.407  0.514-   5 1.60   7 1.64
  44  0.265  0.072  0.356-   1 1.63   2 1.63
  45  0.151  0.072  0.637- 111 0.98   3 1.63
  46  0.011  0.146  0.336-  16 1.62   1 1.62
  47  0.896  0.231  0.658-  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  0.377  0.688  0.563-  14 1.62  10 1.65
  52  0.163  0.764  0.107- 105 0.97  11 1.67
  53  0.141  0.780  0.412-  12 1.62   8 1.62
  54  0.419  0.994  0.268-   2 1.63  13 1.63
  55  0.375  0.944  0.591-   3 1.62  14 1.63
  56  0.474  0.811  0.186-  13 1.63  25 1.63
  57  0.437  0.872  0.484-  14 1.62  26 1.62
  58  0.231  0.936  0.192-  13 1.62  11 1.63
  59  0.184  0.865  0.520-  12 1.63  14 1.63
  60  0.274  0.579  0.358-   8 1.63   9 1.63
  61  0.026  0.644  0.327-  23 1.62   8 1.62
  62  0.925  0.539  0.679-  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  0.784  0.200  0.556-  21 1.64  17 1.64
  67  0.648  0.238  0.108- 107 0.97  18 1.67
  68  0.656  0.326  0.410-  15 1.63  19 1.63
  69  0.876  0.446  0.284-  23 1.62  20 1.62
  70  0.920  0.429  0.586-  21 1.61  29 1.63
  71  0.972  0.331  0.186-  20 1.62   4 1.62
  72  0.944  0.328  0.487-  21 1.57   5 1.63
  73  0.714  0.407  0.195-  20 1.62  18 1.63
  74  0.703  0.436  0.514-  21 1.60  19 1.63
  75  0.756  0.099  0.360-  15 1.62  16 1.62
  76  0.667  0.097  0.651-  17 1.65  30 1.70
  77  0.506  0.187  0.338-  15 1.62   2 1.62
  78  0.393  0.148  0.662-  30 1.63   3 1.64
  79  0.552  0.490  0.106- 108 1.00  18 1.61
  80  0.585  0.580  0.438-  19 1.62  22 1.62
  81  0.823  0.697  0.251-  23 1.62  27 1.63
  82  0.834  0.718  0.586-  28 1.65  24 1.67
  83  0.652  0.737  0.108- 109 0.97  25 1.66
  84  0.646  0.832  0.411-  26 1.62  22 1.62
  85  0.887  0.946  0.282-  16 1.62  27 1.63
  86  0.886  0.978  0.594-  17 1.66  28 1.72
  87  0.982  0.836  0.183-  27 1.62  11 1.62
  88  0.934  0.830  0.486-  12 1.63  28 1.68
  89  0.724  0.911  0.192-  27 1.62  25 1.63
  90  0.691  0.907  0.519-  28 1.64  26 1.66
  91  0.774  0.623  0.360-  22 1.61  23 1.62
  92  0.664  0.579  0.654-  24 1.64  31 1.66
  93  0.517  0.683  0.334-  22 1.62   9 1.62
  94  0.413  0.604  0.680-  10 1.68  31 1.90
  95  0.558  0.348  0.694-  30 1.62  31 1.67
  96  0.542  0.269  0.583- 110 0.98  30 1.66
  97  0.830  0.780  0.699- 112 0.97  24 1.65
  98  0.121  0.366  0.673- 113 0.98  29 1.62
  99  0.169  0.646  0.627- 114 0.97  10 1.63
 100  0.679  0.492  0.764- 115 0.97  31 1.68
 101  0.440  0.630  0.773- 116 0.95 117 1.01
 102  0.100  0.113  0.107-  32 1.00
 103  0.197  0.299  0.073-  36 0.97
 104  0.093  0.613  0.110-  48 1.00
 105  0.207  0.790  0.071-  52 0.97
 106  0.590  0.085  0.108-  63 1.00
 107  0.686  0.265  0.072-  67 0.97
 108  0.590  0.585  0.109-  79 1.00
 109  0.692  0.763  0.071-  83 0.97
 110  0.615  0.228  0.560-  96 0.98
 111  0.081  0.015  0.619-  45 0.98
 112  0.768  0.858  0.695-  97 0.97
 113  0.149  0.269  0.675-  98 0.98
 114  0.118  0.614  0.660-  99 0.97
 115  0.772  0.526  0.767- 100 0.97
 116  0.497  0.611  0.805- 101 0.95
 117  0.402  0.650  0.733- 101 1.01
 
  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
     0.302572500  0.087944810  0.608741290
     0.097837850  0.396884080  0.149675610
     0.090833690  0.381338180  0.462566510
     0.348877110  0.370226080  0.228628800
     0.343677170  0.348428020  0.537162150
     0.126263950  0.630565070  0.381973250
     0.377020630  0.623635060  0.306661370
     0.327748480  0.594179770  0.618137780
     0.110924510  0.895398760  0.146582620
     0.085695800  0.875370290  0.463563250
     0.357028540  0.871129810  0.228494140
     0.343350880  0.839070240  0.539041580
     0.622203930  0.172576020  0.386729050
     0.866874770  0.098288940  0.308200490
     0.813725850  0.121722180  0.616739160
     0.594074430  0.368386390  0.148537670
     0.597427490  0.424065810  0.460984870
     0.844310140  0.346934370  0.229486500
     0.835546810  0.353101700  0.535951730
     0.629582630  0.678201850  0.385145050
     0.873272220  0.604005720  0.305074550
     0.814330830  0.655314290  0.651376570
     0.601381020  0.868912000  0.147600060
     0.587447680  0.924258020  0.463225340
     0.854407730  0.849685990  0.226434890
     0.838790430  0.856205980  0.544725150
     0.964906590  0.387229880  0.650768910
     0.542573540  0.218750320  0.651008000
     0.573029620  0.515590500  0.708336490
     0.068880470  0.016597420  0.103352750
     0.078795040  0.030116140  0.438489050
     0.298766660  0.242137380  0.268415090
     0.302577350  0.187241870  0.552234070
     0.151710360  0.270056660  0.107601940
     0.153480100  0.277950270  0.414990090
     0.415466680  0.490956790  0.267892510
     0.357405750  0.439559050  0.595764890
     0.462478430  0.310303500  0.184092420
     0.445737650  0.376314110  0.480661710
     0.220011690  0.436887430  0.194407420
     0.195875820  0.406790560  0.513865040
     0.264636230  0.071637870  0.356300840
     0.150816090  0.071849530  0.637355280
     0.011309780  0.146078830  0.336132900
     0.896366090  0.230768420  0.658245990
     0.048084850  0.521716000  0.109715960
     0.068196260  0.528471950  0.431273550
     0.305619540  0.743536570  0.268238630
     0.377230280  0.687624930  0.563332250
     0.163098530  0.763997970  0.106660480
     0.141341520  0.779670260  0.412131620
     0.419051070  0.993628100  0.268306190
     0.374822140  0.943848230  0.591461400
     0.473896150  0.810783380  0.185600020
     0.437137360  0.871621810  0.483644420
     0.230817350  0.936363140  0.192178080
     0.184441050  0.865031540  0.519658920
     0.274380060  0.578750610  0.358428320
     0.026026410  0.643688400  0.326992240
     0.925215330  0.539332600  0.679043640
     0.555269620  0.989196100  0.104521440
     0.572846940  0.081643320  0.441507980
     0.814734990  0.196299270  0.256496980
     0.783850580  0.200280890  0.555965210
     0.647796590  0.238209030  0.108284560
     0.656113790  0.326076100  0.410219240
     0.876381810  0.446273250  0.283566260
     0.920191780  0.428773560  0.585906480
     0.972420920  0.330706880  0.185903040
     0.943760340  0.327880310  0.487133410
     0.713569880  0.406696550  0.194557140
     0.703423490  0.436128770  0.514438370
     0.756106810  0.098888730  0.359836870
     0.667486120  0.097486610  0.651048190
     0.505562790  0.187344010  0.337930610
     0.393231430  0.148052730  0.662382280
     0.551502030  0.490389150  0.105728730
     0.585170850  0.580413760  0.438077880
     0.823459700  0.697077910  0.251438030
     0.834127540  0.718220540  0.585632930
     0.651912480  0.737256710  0.107520710
     0.645745510  0.832111690  0.410940420
     0.886870190  0.946000990  0.281582690
     0.886342940  0.978417690  0.593557910
     0.982408670  0.836009010  0.182875660
     0.933956330  0.829988440  0.486017190
     0.724076780  0.910925840  0.191642820
     0.690787790  0.907193380  0.519174260
     0.773522520  0.623413830  0.359786520
     0.664283460  0.578762900  0.654404520
     0.517488120  0.682834440  0.334225970
     0.412936710  0.604370400  0.680360510
     0.558203150  0.348247870  0.694021100
     0.541746130  0.269363180  0.583303070
     0.829795230  0.779511350  0.698882590
     0.121271710  0.365870940  0.673019900
     0.169494310  0.645670050  0.626799300
     0.678714160  0.491528380  0.764036110
     0.440471230  0.629838520  0.772598680
     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
     0.615009290  0.228025840  0.560012970
     0.081317490  0.014684930  0.619001870
     0.768123040  0.857671650  0.694933980
     0.148523050  0.269122350  0.674613660
     0.118125260  0.613789770  0.659845940
     0.771831590  0.525715150  0.767388220
     0.496693910  0.611329610  0.805025270
     0.401646980  0.650263380  0.733425240

  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
   0.30257250  0.08794481  0.60874129
   0.09783785  0.39688408  0.14967561
   0.09083369  0.38133818  0.46256651
   0.34887711  0.37022608  0.22862880
   0.34367717  0.34842802  0.53716215
   0.12626395  0.63056507  0.38197325
   0.37702063  0.62363506  0.30666137
   0.32774848  0.59417977  0.61813778
   0.11092451  0.89539876  0.14658262
   0.08569580  0.87537029  0.46356325
   0.35702854  0.87112981  0.22849414
   0.34335088  0.83907024  0.53904158
   0.62220393  0.17257602  0.38672905
   0.86687477  0.09828894  0.30820049
   0.81372585  0.12172218  0.61673916
   0.59407443  0.36838639  0.14853767
   0.59742749  0.42406581  0.46098487
   0.84431014  0.34693437  0.22948650
   0.83554681  0.35310170  0.53595173
   0.62958263  0.67820185  0.38514505
   0.87327222  0.60400572  0.30507455
   0.81433083  0.65531429  0.65137657
   0.60138102  0.86891200  0.14760006
   0.58744768  0.92425802  0.46322534
   0.85440773  0.84968599  0.22643489
   0.83879043  0.85620598  0.54472515
   0.96490659  0.38722988  0.65076891
   0.54257354  0.21875032  0.65100800
   0.57302962  0.51559050  0.70833649
   0.06888047  0.01659742  0.10335275
   0.07879504  0.03011614  0.43848905
   0.29876666  0.24213738  0.26841509
   0.30257735  0.18724187  0.55223407
   0.15171036  0.27005666  0.10760194
   0.15348010  0.27795027  0.41499009
   0.41546668  0.49095679  0.26789251
   0.35740575  0.43955905  0.59576489
   0.46247843  0.31030350  0.18409242
   0.44573765  0.37631411  0.48066171
   0.22001169  0.43688743  0.19440742
   0.19587582  0.40679056  0.51386504
   0.26463623  0.07163787  0.35630084
   0.15081609  0.07184953  0.63735528
   0.01130978  0.14607883  0.33613290
   0.89636609  0.23076842  0.65824599
   0.04808485  0.52171600  0.10971596
   0.06819626  0.52847195  0.43127355
   0.30561954  0.74353657  0.26823863
   0.37723028  0.68762493  0.56333225
   0.16309853  0.76399797  0.10666048
   0.14134152  0.77967026  0.41213162
   0.41905107  0.99362810  0.26830619
   0.37482214  0.94384823  0.59146140
   0.47389615  0.81078338  0.18560002
   0.43713736  0.87162181  0.48364442
   0.23081735  0.93636314  0.19217808
   0.18444105  0.86503154  0.51965892
   0.27438006  0.57875061  0.35842832
   0.02602641  0.64368840  0.32699224
   0.92521533  0.53933260  0.67904364
   0.55526962  0.98919610  0.10452144
   0.57284694  0.08164332  0.44150798
   0.81473499  0.19629927  0.25649698
   0.78385058  0.20028089  0.55596521
   0.64779659  0.23820903  0.10828456
   0.65611379  0.32607610  0.41021924
   0.87638181  0.44627325  0.28356626
   0.92019178  0.42877356  0.58590648
   0.97242092  0.33070688  0.18590304
   0.94376034  0.32788031  0.48713341
   0.71356988  0.40669655  0.19455714
   0.70342349  0.43612877  0.51443837
   0.75610681  0.09888873  0.35983687
   0.66748612  0.09748661  0.65104819
   0.50556279  0.18734401  0.33793061
   0.39323143  0.14805273  0.66238228
   0.55150203  0.49038915  0.10572873
   0.58517085  0.58041376  0.43807788
   0.82345970  0.69707791  0.25143803
   0.83412754  0.71822054  0.58563293
   0.65191248  0.73725671  0.10752071
   0.64574551  0.83211169  0.41094042
   0.88687019  0.94600099  0.28158269
   0.88634294  0.97841769  0.59355791
   0.98240867  0.83600901  0.18287566
   0.93395633  0.82998844  0.48601719
   0.72407678  0.91092584  0.19164282
   0.69078779  0.90719338  0.51917426
   0.77352252  0.62341383  0.35978652
   0.66428346  0.57876290  0.65440452
   0.51748812  0.68283444  0.33422597
   0.41293671  0.60437040  0.68036051
   0.55820315  0.34824787  0.69402110
   0.54174613  0.26936318  0.58330307
   0.82979523  0.77951135  0.69888259
   0.12127171  0.36587094  0.67301990
   0.16949431  0.64567005  0.62679930
   0.67871416  0.49152838  0.76403611
   0.44047123  0.62983852  0.77259868
   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
   0.61500929  0.22802584  0.56001297
   0.08131749  0.01468493  0.61900187
   0.76812304  0.85767165  0.69493398
   0.14852305  0.26912235  0.67461366
   0.11812526  0.61378977  0.65984594
   0.77183159  0.52571515  0.76738822
   0.49669391  0.61132961  0.80502527
   0.40164698  0.65026338  0.73342524
 
 position of ions in cartesian coordinates  (Angst):
   1.22250913  1.26131072  9.04343871
   3.61638795  1.20185624  7.19583206
   2.94836326  0.85696237 14.26139614
   0.95336332  3.86736548  3.50655229
   0.88511254  3.71588125 10.83686017
   3.39957020  3.60760140  5.35624237
   3.34890032  3.39519412 12.58446296
   1.23035633  6.14442782  8.94874707
   3.67380967  6.07689959  7.18436444
   3.19368607  5.78987782 14.48153411
   1.08088392  8.72505205  3.43409071
   0.83504730  8.52988822 10.86021148
   3.47900034  8.48856763  5.35308759
   3.34572085  8.17616892 12.62849364
   6.06295420  1.68163596  9.06016443
   8.44710516  0.95775888  7.22042246
   7.92920507  1.18609987 14.44876768
   5.78885135  3.58967487  3.47989300
   5.82152464  4.13223295 10.79980602
   8.22722818  3.38063952  5.37633629
   8.14183549  3.44073596 12.55610563
   6.13485461  6.60861585  9.02305498
   8.50944396  5.88562502  7.14718893
   7.93510019  6.38559214 15.26024184
   5.86004910  8.46695658  3.45792697
   5.72427818  9.00626591 10.85229503
   8.32562233  8.27961219  5.30484414
   8.17344236  8.34314506 12.76164650
   9.40235858  3.77329186 15.24600578
   5.28701020  2.13157312 15.25160710
   5.58378399  5.02407882 16.59468062
   0.67119334  0.16173057  2.42131515
   0.76780408  0.29346131 10.27278115
   2.91127794  2.35946411  6.28834284
   2.94841052  1.82454470 12.93756308
   1.47831430  2.63151851  2.52086382
   1.49555921  2.70843637  9.72225503
   4.04844028  4.78404007  6.27610000
   3.48267600  4.28320404 13.95738920
   4.50653782  3.02369660  4.31285831
   4.34341030  3.66692511 11.26078873
   2.14386431  4.25717092  4.55451483
   1.90867667  3.96389739 12.03866572
   2.57870011  0.69806233  8.34730206
   1.46960024  0.70012481 14.93175555
   0.11020612  1.42343886  7.87481402
   8.73447802  2.24868133 15.42117642
   0.46855417  5.08376765  2.57039040
   0.66452618  5.14959979 10.10373872
   2.97805460  7.24525827  6.28420879
   3.67585256  6.70043736 13.19756769
   1.58928427  7.44464070  2.49880759
   1.37727700  7.59735651  9.65528771
   4.08336772  9.68223017  6.28579156
   3.65238688  9.19715918 13.85656841
   4.61779573  7.90053271  4.34817788
   4.25960632  8.49336184 11.33066671
   2.24915812  9.12422207  4.50228656
   1.79725261  8.42914414 12.17440289
   2.67364711  5.63953114  8.39714398
   0.25360967  6.27230575  7.66066956
   9.01559424  5.25542944 15.90841710
   5.41072486  9.63904334  2.44869485
   5.58200389  0.79555864 10.34350767
   7.93903846  1.91280290  6.00912917
   7.63809088  1.95160108 13.02497503
   6.31233727  2.32118502  2.53685602
   6.39338273  3.17738986  9.61048508
   8.53974480  4.34862936  6.64329960
   8.96664317  4.17810678 13.72642952
   9.47558062  3.22251366  4.35527693
   9.19630276  3.19497066 11.41240565
   6.95325325  3.96298133  4.55802242
   6.85438358  4.24977830 12.05209751
   7.36774671  0.96360343  8.43014304
   6.50419835  0.94994072 15.25254866
   4.92636561  1.82553998  7.91693019
   3.83177289  1.44267318 15.51808009
   5.37401226  4.77850880  2.47697885
   5.70209202  5.65573741 10.26314839
   8.02405482  6.79255022  5.89060971
   8.12800567  6.99857077 13.72002088
   6.35244382  7.18406530  2.51896079
   6.29235089  8.10836258  9.62738066
   8.64194693  9.21813637  6.59682915
   8.63680924  9.53401507 13.90568478
   9.57290445  8.14633932  4.28435244
   9.10076935  8.08767296 11.38625520
   7.05563585  8.87635288  4.48974666
   6.73125728  8.83998260 12.16304843
   7.53745096  6.07474385  8.42896346
   6.47299060  5.63965090 15.33117969
   5.04256984  6.65375729  7.83013907
   4.02378744  5.88917858 15.93926831
   5.43931012  3.39343868 16.25930424
   5.27894765  2.62476102 13.66543767
   8.08579026  7.59580804 16.37319768
   1.18171035  3.56516352 15.76729485
   1.65160679  6.29161558 14.68445342
   6.61360796  4.78960982 17.89959349
   4.29209262  6.13734809 18.10019464
   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
   5.99284732  2.22195675 13.11980466
   0.79238364  0.14309466 14.50177773
   7.48483670  8.35742701 16.28069090
   1.44725613  2.62241430 15.80463295
   1.15105033  5.98096393 15.45865953
   7.52097400  5.12273665 17.97812565
   4.83994440  5.95699135 18.85987442
   3.91377670  6.33637446 17.18245183
 


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


 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   426143. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12077. 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         1360 (set IRDMAX)


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


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



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



 eigenvalue-minimisations  :  2892
 total energy-change (2. order) : 0.4233039E+04  (-0.2385567E+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  =     46018.01407384
  -Hartree energ DENC   =    -76135.83570092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.73644319
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01746117
  eigenvalues    EBANDS =     -1921.95323506
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4233.03895862 eV

  energy without entropy =     4233.02149745  energy(sigma->0) =     4233.03313823


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




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



 eigenvalue-minimisations  :  3351
 total energy-change (2. order) :-0.4658006E+04  (-0.4562054E+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  =     46018.01407384
  -Hartree energ DENC   =    -76135.83570092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.73644319
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01066714
  eigenvalues    EBANDS =     -6579.95271032
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -424.96731066 eV

  energy without entropy =     -424.97797780  energy(sigma->0) =     -424.97086638


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5157164E+03  (-0.5134092E+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  =     46018.01407384
  -Hartree energ DENC   =    -76135.83570092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.73644319
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02623607
  eigenvalues    EBANDS =     -7095.68471290
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -940.68374432 eV

  energy without entropy =     -940.70998039  energy(sigma->0) =     -940.69248967


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




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



 eigenvalue-minimisations  :  3201
 total energy-change (2. order) :-0.1242886E+02  (-0.1238178E+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  =     46018.01407384
  -Hartree energ DENC   =    -76135.83570092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.73644319
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02626013
  eigenvalues    EBANDS =     -7108.11359465
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -953.11260200 eV

  energy without entropy =     -953.13886213  energy(sigma->0) =     -953.12135538


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.4035264E+00  (-0.4029922E+00)
 number of electron     560.0000095 magnetization 
 augmentation part       51.9086029 magnetization 

 Broyden mixing:
  rms(total) = 0.80899E+01    rms(broyden)= 0.80843E+01
  rms(prec ) = 0.84032E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46018.01407384
  -Hartree energ DENC   =    -76135.83570092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.73644319
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02625209
  eigenvalues    EBANDS =     -7108.51711302
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -953.51612841 eV

  energy without entropy =     -953.54238050  energy(sigma->0) =     -953.52487910


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) : 0.1080913E+03  (-0.4709450E+02)
 number of electron     560.0000081 magnetization 
 augmentation part       42.2346015 magnetization 

 Broyden mixing:
  rms(total) = 0.37445E+01    rms(broyden)= 0.37422E+01
  rms(prec ) = 0.37772E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1292
  1.1292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46018.01407384
  -Hartree energ DENC   =    -77449.83994986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.52518363
  PAW double counting   =     45693.61252262   -45296.95305450
  entropy T*S    EENTRO =         0.02305212
  eigenvalues    EBANDS =     -5746.52379506
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.42479621 eV

  energy without entropy =     -845.44784833  energy(sigma->0) =     -845.43248025


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




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



 eigenvalue-minimisations  :  3543
 total energy-change (2. order) : 0.4116009E+00  (-0.1440496E+01)
 number of electron     560.0000082 magnetization 
 augmentation part       41.5638737 magnetization 

 Broyden mixing:
  rms(total) = 0.14539E+01    rms(broyden)= 0.14537E+01
  rms(prec ) = 0.14824E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2709
  1.2709  1.2709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46018.01407384
  -Hartree energ DENC   =    -77663.01606053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1810.36581276
  PAW double counting   =     65009.58368608   -64612.55911099
  entropy T*S    EENTRO =         0.03030419
  eigenvalues    EBANDS =     -5544.14907169
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.01319535 eV

  energy without entropy =     -845.04349954  energy(sigma->0) =     -845.02329675


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




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



 eigenvalue-minimisations  :  3147
 total energy-change (2. order) : 0.3629441E+00  (-0.9224817E-01)
 number of electron     560.0000081 magnetization 
 augmentation part       41.7725740 magnetization 

 Broyden mixing:
  rms(total) = 0.60444E+00    rms(broyden)= 0.60437E+00
  rms(prec ) = 0.62560E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5457
  1.0826  1.0826  2.4718

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46018.01407384
  -Hartree energ DENC   =    -77768.86859826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1814.25493775
  PAW double counting   =     74765.28268582   -74368.31546490
  entropy T*S    EENTRO =         0.09552773
  eigenvalues    EBANDS =     -5441.83058426
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -844.65025128 eV

  energy without entropy =     -844.74577901  energy(sigma->0) =     -844.68209386


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




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



 eigenvalue-minimisations  :  3714
 total energy-change (2. order) : 0.4149698E-02  (-0.3326571E-01)
 number of electron     560.0000083 magnetization 
 augmentation part       41.7169539 magnetization 

 Broyden mixing:
  rms(total) = 0.16335E+00    rms(broyden)= 0.16267E+00
  rms(prec ) = 0.18180E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3224
  2.5175  1.0973  1.0973  0.5776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46018.01407384
  -Hartree energ DENC   =    -77907.73104628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.97311553
  PAW double counting   =     82338.92460915   -81942.51964190
  entropy T*S    EENTRO =         0.07496476
  eigenvalues    EBANDS =     -5308.09934767
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -844.64610158 eV

  energy without entropy =     -844.72106634  energy(sigma->0) =     -844.67108983


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




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



 eigenvalue-minimisations  :  3147
 total energy-change (2. order) : 0.4147989E-01  (-0.2387201E-01)
 number of electron     560.0000080 magnetization 
 augmentation part       41.6818808 magnetization 

 Broyden mixing:
  rms(total) = 0.13288E+00    rms(broyden)= 0.13261E+00
  rms(prec ) = 0.14508E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1347
  2.5193  1.1023  1.1023  0.4749  0.4749

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46018.01407384
  -Hartree energ DENC   =    -77926.45930363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.46916707
  PAW double counting   =     82419.69058211   -82023.30586956
  entropy T*S    EENTRO =         0.08192098
  eigenvalues    EBANDS =     -5289.81236349
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -844.60462169 eV

  energy without entropy =     -844.68654267  energy(sigma->0) =     -844.63192868


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




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



 eigenvalue-minimisations  :  3156
 total energy-change (2. order) : 0.1781304E-01  (-0.5428469E-02)
 number of electron     560.0000082 magnetization 
 augmentation part       41.6714897 magnetization 

 Broyden mixing:
  rms(total) = 0.10123E+00    rms(broyden)= 0.10117E+00
  rms(prec ) = 0.11422E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1597
  2.5446  1.1270  1.1270  0.8414  0.8414  0.4768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46018.01407384
  -Hartree energ DENC   =    -77930.58119060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.53849108
  PAW double counting   =     82320.29315089   -81923.88024075
  entropy T*S    EENTRO =         0.09267262
  eigenvalues    EBANDS =     -5285.78093672
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -844.58680865 eV

  energy without entropy =     -844.67948128  energy(sigma->0) =     -844.61769953


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




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



 eigenvalue-minimisations  :  3759
 total energy-change (2. order) : 0.2200176E-01  (-0.2583033E-02)
 number of electron     560.0000078 magnetization 
 augmentation part       41.6748021 magnetization 

 Broyden mixing:
  rms(total) = 0.11037E+00    rms(broyden)= 0.10990E+00
  rms(prec ) = 0.12662E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0828
  2.5451  1.1382  1.1382  0.9695  0.9695  0.5650  0.2542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46018.01407384
  -Hartree energ DENC   =    -77944.15319065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.66156647
  PAW double counting   =     82116.08341231   -81719.58366072
  entropy T*S    EENTRO =         0.13018815
  eigenvalues    EBANDS =     -5272.43436730
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -844.56480690 eV

  energy without entropy =     -844.69499505  energy(sigma->0) =     -844.60820295


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




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



 eigenvalue-minimisations  :  3165
 total energy-change (2. order) : 0.1537325E-01  (-0.3976969E-02)
 number of electron     560.0000080 magnetization 
 augmentation part       41.6763536 magnetization 

 Broyden mixing:
  rms(total) = 0.52477E-01    rms(broyden)= 0.51779E-01
  rms(prec ) = 0.62576E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0535
  2.5491  1.4460  0.9771  0.9771  0.8823  0.8823  0.4483  0.2657

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46018.01407384
  -Hartree energ DENC   =    -77947.31497141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.70922661
  PAW double counting   =     82016.03796696   -81619.50752465
  entropy T*S    EENTRO =         0.12993097
  eigenvalues    EBANDS =     -5269.33530696
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -844.54943364 eV

  energy without entropy =     -844.67936462  energy(sigma->0) =     -844.59274397


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




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



 eigenvalue-minimisations  :  3309
 total energy-change (2. order) : 0.1768450E-02  (-0.2864487E-02)
 number of electron     560.0000080 magnetization 
 augmentation part       41.6723729 magnetization 

 Broyden mixing:
  rms(total) = 0.36903E-01    rms(broyden)= 0.36794E-01
  rms(prec ) = 0.46796E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0560
  2.5366  1.7854  0.9338  0.9338  1.0277  1.0277  0.5647  0.4455  0.2492

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46018.01407384
  -Hartree energ DENC   =    -77958.32936509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.83488286
  PAW double counting   =     81882.96852274   -81486.41288118
  entropy T*S    EENTRO =         0.13572092
  eigenvalues    EBANDS =     -5258.47579027
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -844.54766519 eV

  energy without entropy =     -844.68338611  energy(sigma->0) =     -844.59290550


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




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



 eigenvalue-minimisations  :  3246
 total energy-change (2. order) : 0.3349234E-02  (-0.7609670E-03)
 number of electron     560.0000081 magnetization 
 augmentation part       41.6696251 magnetization 

 Broyden mixing:
  rms(total) = 0.23718E-01    rms(broyden)= 0.23609E-01
  rms(prec ) = 0.34602E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0993
  2.5447  2.1607  1.1308  1.1308  1.0107  0.9024  0.9024  0.4798  0.4798  0.2507

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46018.01407384
  -Hartree energ DENC   =    -77968.51454414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.93592941
  PAW double counting   =     81752.63361065   -81356.05385196
  entropy T*S    EENTRO =         0.13951516
  eigenvalues    EBANDS =     -5248.41621991
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -844.54431596 eV

  energy without entropy =     -844.68383112  energy(sigma->0) =     -844.59082101


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




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



 eigenvalue-minimisations  :  3471
 total energy-change (2. order) :-0.1031921E-02  (-0.2230637E-02)
 number of electron     560.0000081 magnetization 
 augmentation part       41.6707559 magnetization 

 Broyden mixing:
  rms(total) = 0.52993E-01    rms(broyden)= 0.52635E-01
  rms(prec ) = 0.66047E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0749
  2.5206  2.3952  1.0879  1.0879  1.0504  1.0504  0.7818  0.7818  0.4087  0.4087
  0.2504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46018.01407384
  -Hartree energ DENC   =    -77981.91172004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.01417989
  PAW double counting   =     81641.47424787   -81244.85541421
  entropy T*S    EENTRO =         0.14056107
  eigenvalues    EBANDS =     -5235.13844729
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -844.54534788 eV

  energy without entropy =     -844.68590895  energy(sigma->0) =     -844.59220157


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




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



 eigenvalue-minimisations  :  3138
 total energy-change (2. order) : 0.3053001E-02  (-0.1002797E-02)
 number of electron     560.0000081 magnetization 
 augmentation part       41.6706526 magnetization 

 Broyden mixing:
  rms(total) = 0.21178E-01    rms(broyden)= 0.20470E-01
  rms(prec ) = 0.27881E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0416
  2.5647  2.5647  0.9695  0.9695  1.1063  1.1063  0.8778  0.8778  0.4490  0.4490
  0.2498  0.3149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46018.01407384
  -Hartree energ DENC   =    -77987.96406434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.05781200
  PAW double counting   =     81610.76473354   -81214.14020178
  entropy T*S    EENTRO =         0.14429385
  eigenvalues    EBANDS =     -5229.13611299
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -844.54229488 eV

  energy without entropy =     -844.68658873  energy(sigma->0) =     -844.59039283


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




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



 eigenvalue-minimisations  :  3012
 total energy-change (2. order) :-0.1304059E-02  (-0.6334436E-03)
 number of electron     560.0000081 magnetization 
 augmentation part       41.6702183 magnetization 

 Broyden mixing:
  rms(total) = 0.15428E-01    rms(broyden)= 0.15308E-01
  rms(prec ) = 0.21125E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0659
  2.8730  2.5605  0.9920  0.9920  1.1096  1.1096  1.0711  1.0711  0.5954  0.4855
  0.4113  0.2501  0.3360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46018.01407384
  -Hartree energ DENC   =    -77993.91419553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.08171033
  PAW double counting   =     81591.19854613   -81194.56309699
  entropy T*S    EENTRO =         0.14403083
  eigenvalues    EBANDS =     -5223.22183855
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -844.54359894 eV

  energy without entropy =     -844.68762977  energy(sigma->0) =     -844.59160922


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




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



 eigenvalue-minimisations  :  3021
 total energy-change (2. order) :-0.2295344E-02  (-0.2141200E-03)
 number of electron     560.0000081 magnetization 
 augmentation part       41.6708528 magnetization 

 Broyden mixing:
  rms(total) = 0.23534E-01    rms(broyden)= 0.23498E-01
  rms(prec ) = 0.28396E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0906
  3.0825  2.5702  1.5974  0.9743  0.9743  0.9892  0.9892  1.0288  1.0288  0.5246
  0.5246  0.2499  0.3674  0.3674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46018.01407384
  -Hartree energ DENC   =    -78001.24955836
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.10663296
  PAW double counting   =     81590.75620256   -81194.11252017
  entropy T*S    EENTRO =         0.14441848
  eigenvalues    EBANDS =     -5215.92231459
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -844.54589428 eV

  energy without entropy =     -844.69031277  energy(sigma->0) =     -844.59403378


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.1943160E-02  (-0.1559364E-03)
 number of electron     560.0000081 magnetization 
 augmentation part       41.6708321 magnetization 

 Broyden mixing:
  rms(total) = 0.77393E-02    rms(broyden)= 0.75845E-02
  rms(prec ) = 0.10227E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1507
  3.6255  2.5830  2.0675  0.9750  0.9750  1.0441  1.0441  1.0510  0.9465  0.9465
  0.5110  0.5110  0.2499  0.3653  0.3653

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46018.01407384
  -Hartree energ DENC   =    -78007.36872901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.12211230
  PAW double counting   =     81608.90103843   -81212.25837835
  entropy T*S    EENTRO =         0.14607581
  eigenvalues    EBANDS =     -5209.82120147
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -844.54783744 eV

  energy without entropy =     -844.69391326  energy(sigma->0) =     -844.59652938


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) :-0.3201454E-02  (-0.1181047E-03)
 number of electron     560.0000081 magnetization 
 augmentation part       41.6701243 magnetization 

 Broyden mixing:
  rms(total) = 0.67017E-02    rms(broyden)= 0.65856E-02
  rms(prec ) = 0.82289E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2126
  4.4260  2.6461  2.4193  0.9800  0.9800  1.2350  1.0865  1.0865  0.9726  0.9726
  0.6046  0.5057  0.5057  0.2499  0.3654  0.3654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46018.01407384
  -Hartree energ DENC   =    -78012.95047635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.13680114
  PAW double counting   =     81632.43829805   -81235.79931647
  entropy T*S    EENTRO =         0.14689999
  eigenvalues    EBANDS =     -5204.25449008
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -844.55103890 eV

  energy without entropy =     -844.69793888  energy(sigma->0) =     -844.60000556


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




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



 eigenvalue-minimisations  :  3075
 total energy-change (2. order) :-0.1847375E-02  (-0.4056968E-04)
 number of electron     560.0000081 magnetization 
 augmentation part       41.6695095 magnetization 

 Broyden mixing:
  rms(total) = 0.54180E-02    rms(broyden)= 0.54128E-02
  rms(prec ) = 0.62025E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2100
  4.7033  2.6803  2.4989  0.9524  0.9524  1.1429  1.1009  1.1009  0.9978  0.9978
  0.7428  0.7428  0.4884  0.4884  0.2499  0.3648  0.3648

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46018.01407384
  -Hartree energ DENC   =    -78015.96693634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.14358803
  PAW double counting   =     81645.77957337   -81249.14316963
  entropy T*S    EENTRO =         0.14690069
  eigenvalues    EBANDS =     -5201.24408722
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -844.55288627 eV

  energy without entropy =     -844.69978696  energy(sigma->0) =     -844.60185317


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) :-0.6546269E-03  (-0.1663687E-04)
 number of electron     560.0000081 magnetization 
 augmentation part       41.6700227 magnetization 

 Broyden mixing:
  rms(total) = 0.25992E-02    rms(broyden)= 0.25788E-02
  rms(prec ) = 0.30830E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2404
  5.2935  2.7032  2.4406  0.9715  0.9715  0.9633  0.9633  1.1671  1.1671  1.0612
  1.0612  0.7948  0.7948  0.4969  0.4969  0.2499  0.3652  0.3652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46018.01407384
  -Hartree energ DENC   =    -78016.87313796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.14188653
  PAW double counting   =     81649.81232854   -81253.17595602
  entropy T*S    EENTRO =         0.14679553
  eigenvalues    EBANDS =     -5200.33670235
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -844.55354090 eV

  energy without entropy =     -844.70033642  energy(sigma->0) =     -844.60247274


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




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



 eigenvalue-minimisations  :  3012
 total energy-change (2. order) :-0.5555664E-03  (-0.1058842E-04)
 number of electron     560.0000081 magnetization 
 augmentation part       41.6696761 magnetization 

 Broyden mixing:
  rms(total) = 0.30152E-02    rms(broyden)= 0.29959E-02
  rms(prec ) = 0.37089E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2935
  5.9480  2.7181  2.5258  1.6211  1.1931  1.1931  0.9622  0.9622  1.0543  1.0543
  0.9455  0.8396  0.8396  0.7454  0.4967  0.4967  0.2499  0.3652  0.3652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46018.01407384
  -Hartree energ DENC   =    -78017.67957632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.14267524
  PAW double counting   =     81648.59207669   -81251.95607850
  entropy T*S    EENTRO =         0.14662409
  eigenvalues    EBANDS =     -5199.53106251
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -844.55409647 eV

  energy without entropy =     -844.70072056  energy(sigma->0) =     -844.60297116


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




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



 eigenvalue-minimisations  :  2031
 total energy-change (2. order) :-0.4554406E-03  (-0.4733840E-05)
 number of electron     560.0000081 magnetization 
 augmentation part       41.6697622 magnetization 

 Broyden mixing:
  rms(total) = 0.88786E-03    rms(broyden)= 0.85969E-03
  rms(prec ) = 0.10961E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3798
  6.9978  3.1171  2.5586  2.2287  0.9577  0.9577  1.0298  1.0298  1.2108  1.2108
  1.0840  0.8777  0.8777  0.7986  0.6845  0.4971  0.4971  0.2499  0.3652  0.3652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46018.01407384
  -Hartree energ DENC   =    -78018.35497650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.14212897
  PAW double counting   =     81648.86831801   -81252.23215008
  entropy T*S    EENTRO =         0.14670729
  eigenvalues    EBANDS =     -5198.85582444
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -844.55455191 eV

  energy without entropy =     -844.70125920  energy(sigma->0) =     -844.60345434


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




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



 eigenvalue-minimisations  :  2229
 total energy-change (2. order) :-0.2566615E-03  (-0.1871480E-05)
 number of electron     560.0000081 magnetization 
 augmentation part       41.6698459 magnetization 

 Broyden mixing:
  rms(total) = 0.60695E-03    rms(broyden)= 0.60015E-03
  rms(prec ) = 0.72375E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3974
  7.3797  3.0859  2.5692  2.5692  0.9596  0.9596  1.0568  1.0568  1.2317  1.1128
  1.1128  0.9415  0.9415  0.8726  0.8726  0.6479  0.4971  0.4971  0.2499  0.3652
  0.3652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46018.01407384
  -Hartree energ DENC   =    -78018.66417108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.14095303
  PAW double counting   =     81648.82570654   -81252.18968701
  entropy T*S    EENTRO =         0.14660928
  eigenvalues    EBANDS =     -5198.54546416
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -844.55480857 eV

  energy without entropy =     -844.70141785  energy(sigma->0) =     -844.60367833


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




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



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.6473561E-04  (-0.1211077E-05)
 number of electron     560.0000081 magnetization 
 augmentation part       41.6698126 magnetization 

 Broyden mixing:
  rms(total) = 0.92144E-03    rms(broyden)= 0.91627E-03
  rms(prec ) = 0.11047E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3996
  7.4833  3.2928  2.6256  2.5353  1.4180  1.1842  1.1842  0.9614  0.9614  1.0256
  1.0256  1.0572  1.0572  0.8261  0.8261  0.6763  0.6763  0.4971  0.4971  0.2499
  0.3652  0.3652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46018.01407384
  -Hartree energ DENC   =    -78018.67742825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.14160012
  PAW double counting   =     81647.45976636   -81250.82367075
  entropy T*S    EENTRO =         0.14648886
  eigenvalues    EBANDS =     -5198.53287447
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -844.55487330 eV

  energy without entropy =     -844.70136216  energy(sigma->0) =     -844.60370292


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




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



 eigenvalue-minimisations  :  1977
 total energy-change (2. order) :-0.3370900E-04  (-0.4193939E-06)
 number of electron     560.0000081 magnetization 
 augmentation part       41.6698023 magnetization 

 Broyden mixing:
  rms(total) = 0.46177E-03    rms(broyden)= 0.46035E-03
  rms(prec ) = 0.52144E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4333
  7.6613  3.4838  2.4935  2.4107  2.4107  1.1168  1.1168  0.9579  0.9579  0.9895
  0.9895  1.1825  1.0751  1.0751  0.8116  0.8116  0.7468  0.6993  0.4971  0.4971
  0.2499  0.3652  0.3652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46018.01407384
  -Hartree energ DENC   =    -78018.68711336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.14176228
  PAW double counting   =     81647.33561500   -81250.69958142
  entropy T*S    EENTRO =         0.14648606
  eigenvalues    EBANDS =     -5198.52332040
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -844.55490701 eV

  energy without entropy =     -844.70139307  energy(sigma->0) =     -844.60373570


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




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



 eigenvalue-minimisations  :  1977
 total energy-change (2. order) :-0.1815002E-04  (-0.3316670E-06)
 number of electron     560.0000081 magnetization 
 augmentation part       41.6697726 magnetization 

 Broyden mixing:
  rms(total) = 0.30039E-03    rms(broyden)= 0.29389E-03
  rms(prec ) = 0.35590E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4762
  7.9078  4.2811  2.7093  2.5758  2.1879  1.2644  1.2644  0.9576  0.9576  1.0035
  1.0035  1.1433  1.0401  1.0401  0.9784  0.8431  0.8431  0.7627  0.6910  0.4971
  0.4971  0.2499  0.3652  0.3652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46018.01407384
  -Hartree energ DENC   =    -78018.68935927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.14206193
  PAW double counting   =     81647.35466709   -81250.71875530
  entropy T*S    EENTRO =         0.14647784
  eigenvalues    EBANDS =     -5198.52126228
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -844.55492516 eV

  energy without entropy =     -844.70140300  energy(sigma->0) =     -844.60375111


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




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



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.6961840E-05  (-0.1261195E-06)
 number of electron     560.0000081 magnetization 
 augmentation part       41.6697726 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46018.01407384
  -Hartree energ DENC   =    -78018.68907665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.14204191
  PAW double counting   =     81647.08136034   -81250.44535878
  entropy T*S    EENTRO =         0.14643981
  eigenvalues    EBANDS =     -5198.52158359
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -844.55493212 eV

  energy without entropy =     -844.70137193  energy(sigma->0) =     -844.60374539


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




 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 -90.1100       2 -90.1180       3 -90.1384       4 -89.9073       5 -89.9658
       6 -90.1017       7 -90.3187       8 -90.0337       9 -90.0641      10 -89.9256
      11 -89.9061      12 -90.2492      13 -90.0992      14 -90.1164      15 -90.2400
      16 -90.0782      17 -91.0260      18 -89.9108      19 -90.1989      20 -90.0671
      21 -90.3115      22 -90.0253      23 -89.9911      24 -90.6018      25 -89.9113
      26 -90.3689      27 -90.0780      28 -91.0512      29 -90.6762      30 -90.5413
      31 -91.0712      32 -75.4598      33 -76.1170      34 -75.9887      35 -76.0518
      36 -76.4516      37 -75.9578      38 -75.9788      39 -75.6165      40 -75.9790
      41 -76.0842      42 -75.9992      43 -75.7042      44 -75.9827      45 -76.2611
      46 -75.9589      47 -76.6095      48 -75.4409      49 -75.9155      50 -75.9398
      51 -75.9211      52 -76.4353      53 -76.0525      54 -75.9998      55 -76.1140
      56 -75.9854      57 -76.1360      58 -75.9946      59 -76.1741      60 -75.9304
      61 -75.8933      62 -76.4164      63 -75.4478      64 -76.2931      65 -75.9478
      66 -76.7705      67 -76.4837      68 -76.2241      69 -75.9387      70 -76.4545
      71 -75.9966      72 -76.2267      73 -75.9902      74 -76.3843      75 -76.0308
      76 -76.5613      77 -76.0768      78 -76.1612      79 -75.4444      80 -75.8957
      81 -75.9222      82 -76.3625      83 -76.4865      84 -76.0164      85 -75.9752
      86 -76.7909      87 -76.0053      88 -76.3542      89 -76.0020      90 -76.2947
      91 -75.9498      92 -76.0681      93 -75.9691      94 -75.9713      95 -76.1672
      96 -76.2898      97 -76.1781      98 -76.2315      99 -75.7703     100 -76.0048
     101 -76.0836     102 -38.9384     103 -40.6793     104 -38.9505     105 -40.6554
     106 -38.9207     107 -40.7063     108 -38.9372     109 -40.7099     110 -40.2278
     111 -40.2496     112 -40.4142     113 -40.1019     114 -39.8983     115 -40.3273
     116 -40.7357     117 -39.6054
 
 
 
 E-fermi :  -2.2930     XC(G=0):  -6.1395     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.2435      2.00000
      2     -21.6918      2.00000
      3     -21.6295      2.00000
      4     -21.5253      2.00000
      5     -21.5057      2.00000
      6     -21.4212      2.00000
      7     -21.3832      2.00000
      8     -21.3337      2.00000
      9     -21.2987      2.00000
     10     -21.2815      2.00000
     11     -21.2778      2.00000
     12     -21.2518      2.00000
     13     -21.2222      2.00000
     14     -21.0912      2.00000
     15     -21.0872      2.00000
     16     -20.9699      2.00000
     17     -20.9315      2.00000
     18     -20.9168      2.00000
     19     -20.8556      2.00000
     20     -20.8233      2.00000
     21     -20.7706      2.00000
     22     -20.7599      2.00000
     23     -20.7347      2.00000
     24     -20.7053      2.00000
     25     -20.6012      2.00000
     26     -20.5089      2.00000
     27     -20.4869      2.00000
     28     -20.4672      2.00000
     29     -20.3980      2.00000
     30     -20.3604      2.00000
     31     -20.3282      2.00000
     32     -20.2950      2.00000
     33     -20.2737      2.00000
     34     -20.2357      2.00000
     35     -20.1802      2.00000
     36     -20.1278      2.00000
     37     -20.1046      2.00000
     38     -20.1010      2.00000
     39     -20.0571      2.00000
     40     -20.0435      2.00000
     41     -20.0137      2.00000
     42     -19.9638      2.00000
     43     -19.9167      2.00000
     44     -19.9122      2.00000
     45     -19.8731      2.00000
     46     -19.8367      2.00000
     47     -19.8029      2.00000
     48     -19.7978      2.00000
     49     -19.7544      2.00000
     50     -19.7504      2.00000
     51     -19.7299      2.00000
     52     -19.7253      2.00000
     53     -19.7085      2.00000
     54     -19.6809      2.00000
     55     -19.6704      2.00000
     56     -19.6628      2.00000
     57     -19.6570      2.00000
     58     -19.6380      2.00000
     59     -19.6273      2.00000
     60     -19.6213      2.00000
     61     -19.6115      2.00000
     62     -19.6082      2.00000
     63     -19.5967      2.00000
     64     -19.5789      2.00000
     65     -19.5559      2.00000
     66     -19.5437      2.00000
     67     -19.5398      2.00000
     68     -19.5302      2.00000
     69     -19.4277      2.00000
     70     -19.1096      2.00000
     71     -11.5456      2.00000
     72     -11.1493      2.00000
     73     -11.0671      2.00000
     74     -11.0127      2.00000
     75     -10.7704      2.00000
     76     -10.7619      2.00000
     77     -10.7357      2.00000
     78     -10.7018      2.00000
     79     -10.6648      2.00000
     80     -10.6198      2.00000
     81     -10.4511      2.00000
     82     -10.3352      2.00000
     83      -9.9530      2.00000
     84      -9.9367      2.00000
     85      -9.8819      2.00000
     86      -9.8078      2.00000
     87      -9.7867      2.00000
     88      -9.7508      2.00000
     89      -9.6885      2.00000
     90      -9.6507      2.00000
     91      -9.5522      2.00000
     92      -9.5017      2.00000
     93      -9.3226      2.00000
     94      -8.9661      2.00000
     95      -8.8963      2.00000
     96      -8.8821      2.00000
     97      -8.7841      2.00000
     98      -8.7457      2.00000
     99      -8.7149      2.00000
    100      -8.6499      2.00000
    101      -8.5712      2.00000
    102      -8.5205      2.00000
    103      -8.4906      2.00000
    104      -8.3986      2.00000
    105      -8.3294      2.00000
    106      -8.2848      2.00000
    107      -8.2099      2.00000
    108      -8.1034      2.00000
    109      -8.0241      2.00000
    110      -8.0043      2.00000
    111      -8.0009      2.00000
    112      -7.9810      2.00000
    113      -7.9649      2.00000
    114      -7.9178      2.00000
    115      -7.8662      2.00000
    116      -7.8403      2.00000
    117      -7.8196      2.00000
    118      -7.8015      2.00000
    119      -7.7771      2.00000
    120      -7.7388      2.00000
    121      -7.7164      2.00000
    122      -7.6942      2.00000
    123      -7.6515      2.00000
    124      -7.6257      2.00000
    125      -7.6033      2.00000
    126      -7.5444      2.00000
    127      -7.5337      2.00000
    128      -7.5086      2.00000
    129      -7.4842      2.00000
    130      -7.4613      2.00000
    131      -7.4048      2.00000
    132      -7.3646      2.00000
    133      -7.3348      2.00000
    134      -7.3234      2.00000
    135      -7.2599      2.00000
    136      -7.2160      2.00000
    137      -7.1758      2.00000
    138      -7.0364      2.00000
    139      -6.9428      2.00000
    140      -6.8744      2.00000
    141      -6.7563      2.00000
    142      -6.4213      2.00000
    143      -6.0603      2.00000
    144      -5.8274      2.00000
    145      -5.7224      2.00000
    146      -5.6770      2.00000
    147      -5.6443      2.00000
    148      -5.5910      2.00000
    149      -5.5312      2.00000
    150      -5.4939      2.00000
    151      -5.4436      2.00000
    152      -5.4218      2.00000
    153      -5.3853      2.00000
    154      -5.3411      2.00000
    155      -5.3259      2.00000
    156      -5.3095      2.00000
    157      -5.2944      2.00000
    158      -5.2745      2.00000
    159      -5.2668      2.00000
    160      -5.2348      2.00000
    161      -5.2078      2.00000
    162      -5.1797      2.00000
    163      -5.1515      2.00000
    164      -5.1159      2.00000
    165      -5.1115      2.00000
    166      -5.0833      2.00000
    167      -5.0331      2.00000
    168      -4.9608      2.00000
    169      -4.9490      2.00000
    170      -4.9225      2.00000
    171      -4.8927      2.00000
    172      -4.8807      2.00000
    173      -4.8635      2.00000
    174      -4.8342      2.00000
    175      -4.8137      2.00000
    176      -4.8094      2.00000
    177      -4.7548      2.00000
    178      -4.7326      2.00000
    179      -4.7154      2.00000
    180      -4.6818      2.00000
    181      -4.6705      2.00000
    182      -4.6540      2.00000
    183      -4.6457      2.00000
    184      -4.5901      2.00000
    185      -4.5698      2.00000
    186      -4.5519      2.00000
    187      -4.5459      2.00000
    188      -4.5349      2.00000
    189      -4.5163      2.00000
    190      -4.5087      2.00000
    191      -4.4646      2.00000
    192      -4.4379      2.00000
    193      -4.4099      2.00000
    194      -4.3962      2.00000
    195      -4.3822      2.00000
    196      -4.3508      2.00000
    197      -4.3313      2.00000
    198      -4.3102      2.00000
    199      -4.3003      2.00000
    200      -4.2541      2.00000
    201      -4.2355      2.00000
    202      -4.2173      2.00000
    203      -4.1707      2.00000
    204      -4.1587      2.00000
    205      -4.1450      2.00000
    206      -4.1187      2.00000
    207      -4.1055      2.00000
    208      -4.0903      2.00000
    209      -4.0779      2.00000
    210      -4.0486      2.00000
    211      -4.0319      2.00000
    212      -4.0120      2.00000
    213      -3.9822      2.00000
    214      -3.9411      2.00000
    215      -3.9123      2.00000
    216      -3.8770      2.00000
    217      -3.8656      2.00000
    218      -3.8338      2.00000
    219      -3.7999      2.00000
    220      -3.7773      2.00000
    221      -3.7738      2.00000
    222      -3.7484      2.00000
    223      -3.7335      2.00000
    224      -3.6827      2.00000
    225      -3.6645      2.00000
    226      -3.6569      2.00000
    227      -3.6215      2.00000
    228      -3.6135      2.00000
    229      -3.5873      2.00000
    230      -3.5813      2.00000
    231      -3.5650      2.00000
    232      -3.5545      2.00000
    233      -3.5489      2.00000
    234      -3.5246      2.00000
    235      -3.4721      2.00000
    236      -3.4500      2.00000
    237      -3.4139      2.00000
    238      -3.4021      2.00000
    239      -3.3906      2.00000
    240      -3.3642      2.00000
    241      -3.3567      2.00000
    242      -3.3387      2.00000
    243      -3.2974      2.00000
    244      -3.2792      2.00000
    245      -3.2579      2.00000
    246      -3.2350      2.00000
    247      -3.1883      2.00000
    248      -3.1800      2.00000
    249      -3.1579      2.00000
    250      -3.1407      2.00000
    251      -3.1246      2.00000
    252      -3.1131      2.00000
    253      -3.1074      2.00000
    254      -3.0700      2.00000
    255      -3.0294      2.00000
    256      -2.9878      2.00001
    257      -2.9851      2.00001
    258      -2.9758      2.00002
    259      -2.9542      2.00003
    260      -2.9465      2.00004
    261      -2.9388      2.00005
    262      -2.9279      2.00007
    263      -2.8881      2.00021
    264      -2.8787      2.00028
    265      -2.8637      2.00041
    266      -2.8508      2.00058
    267      -2.7822      2.00294
    268      -2.7343      2.00776
    269      -2.6973      2.01490
    270      -2.6636      2.02494
    271      -2.6348      2.03632
    272      -2.5632      2.06678
    273      -2.5359      2.07088
    274      -2.5314      2.07057
    275      -2.5063      2.06147
    276      -2.4912      2.04841
    277      -2.4477      1.96604
    278      -2.4364      1.93142
    279      -2.3910      1.72922
    280      -2.3829      1.68213
    281       2.4950     -0.00000
    282       3.1226      0.00000
    283       3.3579      0.00000
    284       3.7980      0.00000
    285       4.3046      0.00000
    286       4.4014      0.00000
    287       4.4219      0.00000
    288       4.4465      0.00000
    289       4.5994      0.00000
    290       4.6496      0.00000
    291       4.8422      0.00000
    292       4.9772      0.00000
    293       5.1216      0.00000
    294       5.2079      0.00000
    295       5.2741      0.00000
    296       5.3439      0.00000
    297       5.3684      0.00000
    298       5.4304      0.00000
    299       5.4641      0.00000
    300       5.4731      0.00000
    301       5.5246      0.00000
    302       5.6035      0.00000
    303       5.7244      0.00000
    304       5.7698      0.00000
    305       5.8165      0.00000
    306       5.8274      0.00000
    307       5.9593      0.00000
    308       6.0182      0.00000
    309       6.0852      0.00000
    310       6.1089      0.00000
    311       6.2154      0.00000
    312       6.2554      0.00000
    313       6.2735      0.00000
    314       6.2979      0.00000
    315       6.3625      0.00000
    316       6.3931      0.00000
    317       6.4518      0.00000
    318       6.4677      0.00000
    319       6.4810      0.00000
    320       6.5260      0.00000
    321       6.5941      0.00000
    322       6.6074      0.00000
    323       6.6336      0.00000
    324       6.6474      0.00000
    325       6.6882      0.00000
    326       6.7128      0.00000
    327       6.7504      0.00000
    328       6.7996      0.00000
    329       6.8123      0.00000
    330       6.8460      0.00000
    331       6.8852      0.00000
    332       6.9123      0.00000
    333       6.9314      0.00000
    334       6.9801      0.00000
    335       6.9992      0.00000
    336       7.0266      0.00000
    337       7.0437      0.00000
    338       7.0638      0.00000
    339       7.1314      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.2267      2.00000
      2     -21.7252      2.00000
      3     -21.5963      2.00000
      4     -21.5302      2.00000
      5     -21.4575      2.00000
      6     -21.4501      2.00000
      7     -21.4339      2.00000
      8     -21.3611      2.00000
      9     -21.2847      2.00000
     10     -21.2436      2.00000
     11     -21.2185      2.00000
     12     -21.2180      2.00000
     13     -21.1765      2.00000
     14     -21.1607      2.00000
     15     -21.1301      2.00000
     16     -21.1202      2.00000
     17     -21.0267      2.00000
     18     -20.9949      2.00000
     19     -20.8344      2.00000
     20     -20.7619      2.00000
     21     -20.7588      2.00000
     22     -20.7256      2.00000
     23     -20.6680      2.00000
     24     -20.5847      2.00000
     25     -20.5620      2.00000
     26     -20.4996      2.00000
     27     -20.4889      2.00000
     28     -20.4622      2.00000
     29     -20.4316      2.00000
     30     -20.4098      2.00000
     31     -20.3529      2.00000
     32     -20.2733      2.00000
     33     -20.2435      2.00000
     34     -20.1759      2.00000
     35     -20.1633      2.00000
     36     -20.1469      2.00000
     37     -20.1409      2.00000
     38     -20.0656      2.00000
     39     -20.0535      2.00000
     40     -20.0380      2.00000
     41     -19.9848      2.00000
     42     -19.9416      2.00000
     43     -19.9000      2.00000
     44     -19.8847      2.00000
     45     -19.8692      2.00000
     46     -19.8458      2.00000
     47     -19.8272      2.00000
     48     -19.8094      2.00000
     49     -19.7844      2.00000
     50     -19.7653      2.00000
     51     -19.7251      2.00000
     52     -19.7195      2.00000
     53     -19.7123      2.00000
     54     -19.7022      2.00000
     55     -19.6808      2.00000
     56     -19.6647      2.00000
     57     -19.6575      2.00000
     58     -19.6438      2.00000
     59     -19.6409      2.00000
     60     -19.6320      2.00000
     61     -19.6205      2.00000
     62     -19.6151      2.00000
     63     -19.6052      2.00000
     64     -19.5960      2.00000
     65     -19.5626      2.00000
     66     -19.5434      2.00000
     67     -19.5350      2.00000
     68     -19.5311      2.00000
     69     -19.4292      2.00000
     70     -19.1134      2.00000
     71     -11.3209      2.00000
     72     -11.2409      2.00000
     73     -11.0677      2.00000
     74     -11.0279      2.00000
     75     -10.9215      2.00000
     76     -10.8173      2.00000
     77     -10.6850      2.00000
     78     -10.5141      2.00000
     79     -10.5103      2.00000
     80     -10.4758      2.00000
     81     -10.4142      2.00000
     82     -10.3709      2.00000
     83     -10.3360      2.00000
     84     -10.2889      2.00000
     85     -10.1997      2.00000
     86      -9.8463      2.00000
     87      -9.8142      2.00000
     88      -9.7320      2.00000
     89      -9.5785      2.00000
     90      -9.3869      2.00000
     91      -9.1518      2.00000
     92      -9.1217      2.00000
     93      -9.1029      2.00000
     94      -9.0729      2.00000
     95      -9.0044      2.00000
     96      -8.9877      2.00000
     97      -8.9292      2.00000
     98      -8.9095      2.00000
     99      -8.7879      2.00000
    100      -8.7225      2.00000
    101      -8.6869      2.00000
    102      -8.5382      2.00000
    103      -8.4305      2.00000
    104      -8.3889      2.00000
    105      -8.3472      2.00000
    106      -8.2949      2.00000
    107      -8.2052      2.00000
    108      -8.0890      2.00000
    109      -8.0621      2.00000
    110      -7.9974      2.00000
    111      -7.9902      2.00000
    112      -7.9827      2.00000
    113      -7.9070      2.00000
    114      -7.8935      2.00000
    115      -7.8468      2.00000
    116      -7.8303      2.00000
    117      -7.8063      2.00000
    118      -7.8017      2.00000
    119      -7.7806      2.00000
    120      -7.7495      2.00000
    121      -7.7183      2.00000
    122      -7.6685      2.00000
    123      -7.6116      2.00000
    124      -7.5990      2.00000
    125      -7.5594      2.00000
    126      -7.5545      2.00000
    127      -7.5299      2.00000
    128      -7.5019      2.00000
    129      -7.4886      2.00000
    130      -7.4545      2.00000
    131      -7.4055      2.00000
    132      -7.3925      2.00000
    133      -7.3525      2.00000
    134      -7.3330      2.00000
    135      -7.2971      2.00000
    136      -7.2799      2.00000
    137      -7.2360      2.00000
    138      -7.0100      2.00000
    139      -6.9311      2.00000
    140      -6.8626      2.00000
    141      -6.7295      2.00000
    142      -6.4678      2.00000
    143      -5.9728      2.00000
    144      -5.8461      2.00000
    145      -5.6955      2.00000
    146      -5.6823      2.00000
    147      -5.6745      2.00000
    148      -5.6214      2.00000
    149      -5.5601      2.00000
    150      -5.4842      2.00000
    151      -5.4523      2.00000
    152      -5.4260      2.00000
    153      -5.4015      2.00000
    154      -5.3585      2.00000
    155      -5.3276      2.00000
    156      -5.2902      2.00000
    157      -5.2352      2.00000
    158      -5.2190      2.00000
    159      -5.2107      2.00000
    160      -5.1857      2.00000
    161      -5.1757      2.00000
    162      -5.1349      2.00000
    163      -5.1126      2.00000
    164      -5.0950      2.00000
    165      -5.0744      2.00000
    166      -5.0605      2.00000
    167      -5.0398      2.00000
    168      -5.0148      2.00000
    169      -4.9821      2.00000
    170      -4.9535      2.00000
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    172      -4.9018      2.00000
    173      -4.8943      2.00000
    174      -4.8740      2.00000
    175      -4.8564      2.00000
    176      -4.8268      2.00000
    177      -4.8111      2.00000
    178      -4.7770      2.00000
    179      -4.7597      2.00000
    180      -4.7102      2.00000
    181      -4.6860      2.00000
    182      -4.6595      2.00000
    183      -4.6102      2.00000
    184      -4.5965      2.00000
    185      -4.5809      2.00000
    186      -4.5528      2.00000
    187      -4.5405      2.00000
    188      -4.5108      2.00000
    189      -4.5102      2.00000
    190      -4.4750      2.00000
    191      -4.4627      2.00000
    192      -4.4367      2.00000
    193      -4.4060      2.00000
    194      -4.3850      2.00000
    195      -4.3595      2.00000
    196      -4.3289      2.00000
    197      -4.2937      2.00000
    198      -4.2815      2.00000
    199      -4.2553      2.00000
    200      -4.2291      2.00000
    201      -4.2274      2.00000
    202      -4.2041      2.00000
    203      -4.1781      2.00000
    204      -4.1334      2.00000
    205      -4.1102      2.00000
    206      -4.1026      2.00000
    207      -4.0788      2.00000
    208      -4.0593      2.00000
    209      -4.0414      2.00000
    210      -4.0282      2.00000
    211      -3.9966      2.00000
    212      -3.9851      2.00000
    213      -3.9689      2.00000
    214      -3.9482      2.00000
    215      -3.9300      2.00000
    216      -3.9147      2.00000
    217      -3.8609      2.00000
    218      -3.8317      2.00000
    219      -3.8245      2.00000
    220      -3.7963      2.00000
    221      -3.7879      2.00000
    222      -3.7634      2.00000
    223      -3.7544      2.00000
    224      -3.7285      2.00000
    225      -3.7142      2.00000
    226      -3.6751      2.00000
    227      -3.6585      2.00000
    228      -3.6545      2.00000
    229      -3.6183      2.00000
    230      -3.6043      2.00000
    231      -3.5797      2.00000
    232      -3.5513      2.00000
    233      -3.5328      2.00000
    234      -3.5231      2.00000
    235      -3.5026      2.00000
    236      -3.4906      2.00000
    237      -3.4805      2.00000
    238      -3.4389      2.00000
    239      -3.4239      2.00000
    240      -3.3894      2.00000
    241      -3.3703      2.00000
    242      -3.3218      2.00000
    243      -3.2671      2.00000
    244      -3.2409      2.00000
    245      -3.2299      2.00000
    246      -3.2265      2.00000
    247      -3.1860      2.00000
    248      -3.1720      2.00000
    249      -3.1474      2.00000
    250      -3.1231      2.00000
    251      -3.1032      2.00000
    252      -3.0682      2.00000
    253      -3.0553      2.00000
    254      -3.0464      2.00000
    255      -3.0237      2.00000
    256      -3.0120      2.00000
    257      -2.9888      2.00001
    258      -2.9762      2.00002
    259      -2.9617      2.00002
    260      -2.9374      2.00005
    261      -2.9176      2.00009
    262      -2.9109      2.00011
    263      -2.8801      2.00027
    264      -2.8670      2.00038
    265      -2.8427      2.00071
    266      -2.8120      2.00150
    267      -2.8073      2.00167
    268      -2.7263      2.00900
    269      -2.7141      2.01120
    270      -2.6805      2.01947
    271      -2.6002      2.05202
    272      -2.5882      2.05741
    273      -2.5512      2.06968
    274      -2.5402      2.07088
    275      -2.5197      2.06803
    276      -2.4938      2.05109
    277      -2.4760      2.02786
    278      -2.4341      1.92360
    279      -2.4326      1.91843
    280      -2.3930      1.74060
    281       2.7655     -0.00000
    282       3.2529      0.00000
    283       3.5793      0.00000
    284       3.6379      0.00000
    285       4.0084      0.00000
    286       4.1920      0.00000
    287       4.3052      0.00000
    288       4.4919      0.00000
    289       4.6839      0.00000
    290       4.7432      0.00000
    291       4.7753      0.00000
    292       4.8094      0.00000
    293       4.8832      0.00000
    294       4.9643      0.00000
    295       5.1120      0.00000
    296       5.2183      0.00000
    297       5.3647      0.00000
    298       5.5077      0.00000
    299       5.5713      0.00000
    300       5.6358      0.00000
    301       5.6999      0.00000
    302       5.7343      0.00000
    303       5.7778      0.00000
    304       5.8133      0.00000
    305       5.8681      0.00000
    306       5.9570      0.00000
    307       6.0010      0.00000
    308       6.0109      0.00000
    309       6.1190      0.00000
    310       6.1407      0.00000
    311       6.2076      0.00000
    312       6.2209      0.00000
    313       6.2607      0.00000
    314       6.2891      0.00000
    315       6.3193      0.00000
    316       6.3970      0.00000
    317       6.4480      0.00000
    318       6.4609      0.00000
    319       6.4937      0.00000
    320       6.5051      0.00000
    321       6.5927      0.00000
    322       6.6274      0.00000
    323       6.6689      0.00000
    324       6.7016      0.00000
    325       6.7737      0.00000
    326       6.7856      0.00000
    327       6.8329      0.00000
    328       6.8485      0.00000
    329       6.8650      0.00000
    330       6.8754      0.00000
    331       6.8968      0.00000
    332       6.9080      0.00000
    333       6.9364      0.00000
    334       6.9527      0.00000
    335       6.9876      0.00000
    336       7.0148      0.00000
    337       7.0372      0.00000
    338       7.0804      0.00000
    339       7.1110      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.2318      2.00000
      2     -21.6835      2.00000
      3     -21.5843      2.00000
      4     -21.5498      2.00000
      5     -21.5101      2.00000
      6     -21.4531      2.00000
      7     -21.4338      2.00000
      8     -21.3274      2.00000
      9     -21.2662      2.00000
     10     -21.2366      2.00000
     11     -21.2107      2.00000
     12     -21.2030      2.00000
     13     -21.1929      2.00000
     14     -21.1851      2.00000
     15     -21.1238      2.00000
     16     -21.1033      2.00000
     17     -21.0979      2.00000
     18     -20.9628      2.00000
     19     -20.8526      2.00000
     20     -20.8192      2.00000
     21     -20.7682      2.00000
     22     -20.7026      2.00000
     23     -20.6473      2.00000
     24     -20.5827      2.00000
     25     -20.5196      2.00000
     26     -20.4965      2.00000
     27     -20.4644      2.00000
     28     -20.4450      2.00000
     29     -20.4220      2.00000
     30     -20.3994      2.00000
     31     -20.3948      2.00000
     32     -20.3100      2.00000
     33     -20.2347      2.00000
     34     -20.2032      2.00000
     35     -20.1840      2.00000
     36     -20.1809      2.00000
     37     -20.1070      2.00000
     38     -20.0672      2.00000
     39     -20.0357      2.00000
     40     -20.0163      2.00000
     41     -19.9660      2.00000
     42     -19.9402      2.00000
     43     -19.9143      2.00000
     44     -19.8911      2.00000
     45     -19.8581      2.00000
     46     -19.8324      2.00000
     47     -19.8176      2.00000
     48     -19.7925      2.00000
     49     -19.7535      2.00000
     50     -19.7459      2.00000
     51     -19.7412      2.00000
     52     -19.7167      2.00000
     53     -19.7098      2.00000
     54     -19.7029      2.00000
     55     -19.6825      2.00000
     56     -19.6653      2.00000
     57     -19.6589      2.00000
     58     -19.6525      2.00000
     59     -19.6406      2.00000
     60     -19.6194      2.00000
     61     -19.6050      2.00000
     62     -19.6012      2.00000
     63     -19.5934      2.00000
     64     -19.5930      2.00000
     65     -19.5918      2.00000
     66     -19.5813      2.00000
     67     -19.5781      2.00000
     68     -19.5603      2.00000
     69     -19.4148      2.00000
     70     -19.1097      2.00000
     71     -11.3540      2.00000
     72     -11.2825      2.00000
     73     -11.0896      2.00000
     74     -11.0366      2.00000
     75     -10.8842      2.00000
     76     -10.7285      2.00000
     77     -10.6840      2.00000
     78     -10.5763      2.00000
     79     -10.4688      2.00000
     80     -10.4266      2.00000
     81     -10.3711      2.00000
     82     -10.3634      2.00000
     83     -10.3492      2.00000
     84     -10.3137      2.00000
     85     -10.1361      2.00000
     86      -9.8995      2.00000
     87      -9.8815      2.00000
     88      -9.7545      2.00000
     89      -9.6569      2.00000
     90      -9.2350      2.00000
     91      -9.1713      2.00000
     92      -9.1454      2.00000
     93      -9.0900      2.00000
     94      -9.0432      2.00000
     95      -8.9978      2.00000
     96      -8.9748      2.00000
     97      -8.9647      2.00000
     98      -8.9360      2.00000
     99      -8.7287      2.00000
    100      -8.6473      2.00000
    101      -8.4993      2.00000
    102      -8.4633      2.00000
    103      -8.4221      2.00000
    104      -8.4011      2.00000
    105      -8.3772      2.00000
    106      -8.3111      2.00000
    107      -8.2877      2.00000
    108      -8.2573      2.00000
    109      -8.2065      2.00000
    110      -8.1389      2.00000
    111      -8.0057      2.00000
    112      -7.9601      2.00000
    113      -7.9569      2.00000
    114      -7.9075      2.00000
    115      -7.8798      2.00000
    116      -7.8158      2.00000
    117      -7.7920      2.00000
    118      -7.7822      2.00000
    119      -7.7373      2.00000
    120      -7.7138      2.00000
    121      -7.6706      2.00000
    122      -7.6562      2.00000
    123      -7.6149      2.00000
    124      -7.5903      2.00000
    125      -7.5683      2.00000
    126      -7.5509      2.00000
    127      -7.5345      2.00000
    128      -7.5210      2.00000
    129      -7.4686      2.00000
    130      -7.4453      2.00000
    131      -7.4327      2.00000
    132      -7.4003      2.00000
    133      -7.3866      2.00000
    134      -7.3349      2.00000
    135      -7.2782      2.00000
    136      -7.2554      2.00000
    137      -7.2289      2.00000
    138      -6.9882      2.00000
    139      -6.9409      2.00000
    140      -6.8985      2.00000
    141      -6.7828      2.00000
    142      -6.4146      2.00000
    143      -6.0143      2.00000
    144      -5.8383      2.00000
    145      -5.7184      2.00000
    146      -5.5845      2.00000
    147      -5.5605      2.00000
    148      -5.4922      2.00000
    149      -5.4844      2.00000
    150      -5.4620      2.00000
    151      -5.4473      2.00000
    152      -5.4177      2.00000
    153      -5.4048      2.00000
    154      -5.3885      2.00000
    155      -5.3591      2.00000
    156      -5.3270      2.00000
    157      -5.3205      2.00000
    158      -5.2945      2.00000
    159      -5.2678      2.00000
    160      -5.2279      2.00000
    161      -5.2030      2.00000
    162      -5.1446      2.00000
    163      -5.1183      2.00000
    164      -5.0658      2.00000
    165      -5.0326      2.00000
    166      -5.0194      2.00000
    167      -5.0056      2.00000
    168      -4.9782      2.00000
    169      -4.9469      2.00000
    170      -4.9384      2.00000
    171      -4.9256      2.00000
    172      -4.9092      2.00000
    173      -4.8907      2.00000
    174      -4.8451      2.00000
    175      -4.8196      2.00000
    176      -4.7989      2.00000
    177      -4.7746      2.00000
    178      -4.7538      2.00000
    179      -4.7298      2.00000
    180      -4.7059      2.00000
    181      -4.6782      2.00000
    182      -4.6725      2.00000
    183      -4.6580      2.00000
    184      -4.6251      2.00000
    185      -4.6162      2.00000
    186      -4.5946      2.00000
    187      -4.5711      2.00000
    188      -4.5449      2.00000
    189      -4.5299      2.00000
    190      -4.4952      2.00000
    191      -4.4612      2.00000
    192      -4.4499      2.00000
    193      -4.4272      2.00000
    194      -4.4072      2.00000
    195      -4.3693      2.00000
    196      -4.3521      2.00000
    197      -4.3197      2.00000
    198      -4.3126      2.00000
    199      -4.2711      2.00000
    200      -4.2160      2.00000
    201      -4.2097      2.00000
    202      -4.1709      2.00000
    203      -4.1575      2.00000
    204      -4.1321      2.00000
    205      -4.1122      2.00000
    206      -4.0882      2.00000
    207      -4.0689      2.00000
    208      -4.0585      2.00000
    209      -4.0430      2.00000
    210      -4.0040      2.00000
    211      -3.9957      2.00000
    212      -3.9819      2.00000
    213      -3.9795      2.00000
    214      -3.9222      2.00000
    215      -3.9102      2.00000
    216      -3.9006      2.00000
    217      -3.8922      2.00000
    218      -3.8637      2.00000
    219      -3.8461      2.00000
    220      -3.8268      2.00000
    221      -3.7943      2.00000
    222      -3.7820      2.00000
    223      -3.7799      2.00000
    224      -3.7401      2.00000
    225      -3.7272      2.00000
    226      -3.6760      2.00000
    227      -3.6621      2.00000
    228      -3.6460      2.00000
    229      -3.6097      2.00000
    230      -3.5785      2.00000
    231      -3.5645      2.00000
    232      -3.5453      2.00000
    233      -3.5145      2.00000
    234      -3.4893      2.00000
    235      -3.4756      2.00000
    236      -3.4422      2.00000
    237      -3.4408      2.00000
    238      -3.4025      2.00000
    239      -3.3787      2.00000
    240      -3.3496      2.00000
    241      -3.3283      2.00000
    242      -3.2969      2.00000
    243      -3.2769      2.00000
    244      -3.2350      2.00000
    245      -3.2278      2.00000
    246      -3.2046      2.00000
    247      -3.1900      2.00000
    248      -3.1788      2.00000
    249      -3.1569      2.00000
    250      -3.1446      2.00000
    251      -3.1342      2.00000
    252      -3.1113      2.00000
    253      -3.0959      2.00000
    254      -3.0730      2.00000
    255      -3.0450      2.00000
    256      -3.0320      2.00000
    257      -2.9912      2.00001
    258      -2.9833      2.00001
    259      -2.9723      2.00002
    260      -2.9626      2.00002
    261      -2.9419      2.00004
    262      -2.9103      2.00011
    263      -2.8861      2.00023
    264      -2.8657      2.00039
    265      -2.8463      2.00065
    266      -2.8119      2.00150
    267      -2.7981      2.00206
    268      -2.7403      2.00692
    269      -2.7224      2.00965
    270      -2.7065      2.01277
    271      -2.5960      2.05393
    272      -2.5848      2.05885
    273      -2.5659      2.06597
    274      -2.5492      2.07001
    275      -2.5041      2.06000
    276      -2.5003      2.05701
    277      -2.4426      1.95100
    278      -2.4332      1.92070
    279      -2.4172      1.85872
    280      -2.4093      1.82336
    281       2.8490     -0.00000
    282       3.1859      0.00000
    283       3.5879      0.00000
    284       3.6216      0.00000
    285       3.8839      0.00000
    286       4.1463      0.00000
    287       4.2116      0.00000
    288       4.5694      0.00000
    289       4.6666      0.00000
    290       4.7061      0.00000
    291       4.7383      0.00000
    292       4.8522      0.00000
    293       4.9361      0.00000
    294       5.1599      0.00000
    295       5.2894      0.00000
    296       5.3106      0.00000
    297       5.4281      0.00000
    298       5.4390      0.00000
    299       5.5278      0.00000
    300       5.6395      0.00000
    301       5.6419      0.00000
    302       5.7262      0.00000
    303       5.7468      0.00000
    304       5.7664      0.00000
    305       5.8326      0.00000
    306       5.9004      0.00000
    307       5.9190      0.00000
    308       5.9818      0.00000
    309       6.0424      0.00000
    310       6.1275      0.00000
    311       6.1828      0.00000
    312       6.2018      0.00000
    313       6.2741      0.00000
    314       6.3431      0.00000
    315       6.3655      0.00000
    316       6.4240      0.00000
    317       6.4552      0.00000
    318       6.4833      0.00000
    319       6.5130      0.00000
    320       6.5392      0.00000
    321       6.5589      0.00000
    322       6.5955      0.00000
    323       6.6195      0.00000
    324       6.6740      0.00000
    325       6.7051      0.00000
    326       6.7218      0.00000
    327       6.7654      0.00000
    328       6.8206      0.00000
    329       6.8736      0.00000
    330       6.8959      0.00000
    331       6.9060      0.00000
    332       6.9486      0.00000
    333       6.9644      0.00000
    334       6.9788      0.00000
    335       7.0494      0.00000
    336       7.0662      0.00000
    337       7.0727      0.00000
    338       7.0987      0.00000
    339       7.1138      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.2161      2.00000
      2     -21.6912      2.00000
      3     -21.5720      2.00000
      4     -21.5249      2.00000
      5     -21.4780      2.00000
      6     -21.4312      2.00000
      7     -21.4086      2.00000
      8     -21.3765      2.00000
      9     -21.3669      2.00000
     10     -21.3420      2.00000
     11     -21.2868      2.00000
     12     -21.2565      2.00000
     13     -21.1672      2.00000
     14     -21.1409      2.00000
     15     -21.0835      2.00000
     16     -21.0571      2.00000
     17     -20.9956      2.00000
     18     -20.9211      2.00000
     19     -20.9029      2.00000
     20     -20.8203      2.00000
     21     -20.7754      2.00000
     22     -20.7531      2.00000
     23     -20.6481      2.00000
     24     -20.5972      2.00000
     25     -20.5589      2.00000
     26     -20.5434      2.00000
     27     -20.4818      2.00000
     28     -20.4458      2.00000
     29     -20.3864      2.00000
     30     -20.3333      2.00000
     31     -20.3182      2.00000
     32     -20.2825      2.00000
     33     -20.2200      2.00000
     34     -20.1896      2.00000
     35     -20.1626      2.00000
     36     -20.1025      2.00000
     37     -20.0549      2.00000
     38     -20.0322      2.00000
     39     -20.0023      2.00000
     40     -19.9987      2.00000
     41     -19.9893      2.00000
     42     -19.9727      2.00000
     43     -19.9601      2.00000
     44     -19.9339      2.00000
     45     -19.8678      2.00000
     46     -19.8435      2.00000
     47     -19.8120      2.00000
     48     -19.8056      2.00000
     49     -19.7883      2.00000
     50     -19.7598      2.00000
     51     -19.7368      2.00000
     52     -19.7198      2.00000
     53     -19.7119      2.00000
     54     -19.7041      2.00000
     55     -19.6811      2.00000
     56     -19.6749      2.00000
     57     -19.6661      2.00000
     58     -19.6461      2.00000
     59     -19.6410      2.00000
     60     -19.6353      2.00000
     61     -19.6226      2.00000
     62     -19.6147      2.00000
     63     -19.6034      2.00000
     64     -19.5885      2.00000
     65     -19.5840      2.00000
     66     -19.5828      2.00000
     67     -19.5794      2.00000
     68     -19.5714      2.00000
     69     -19.4152      2.00000
     70     -19.1134      2.00000
     71     -11.2116      2.00000
     72     -11.1012      2.00000
     73     -11.0221      2.00000
     74     -10.9702      2.00000
     75     -10.9159      2.00000
     76     -10.8877      2.00000
     77     -10.7459      2.00000
     78     -10.6942      2.00000
     79     -10.6519      2.00000
     80     -10.5693      2.00000
     81     -10.5585      2.00000
     82     -10.3588      2.00000
     83     -10.2237      2.00000
     84     -10.1741      2.00000
     85     -10.1056      2.00000
     86      -9.8301      2.00000
     87      -9.8136      2.00000
     88      -9.6592      2.00000
     89      -9.5798      2.00000
     90      -9.3911      2.00000
     91      -9.3038      2.00000
     92      -9.2292      2.00000
     93      -9.1058      2.00000
     94      -9.0741      2.00000
     95      -8.9703      2.00000
     96      -8.9329      2.00000
     97      -8.8127      2.00000
     98      -8.7442      2.00000
     99      -8.6358      2.00000
    100      -8.6283      2.00000
    101      -8.5908      2.00000
    102      -8.5653      2.00000
    103      -8.4502      2.00000
    104      -8.4268      2.00000
    105      -8.3994      2.00000
    106      -8.3641      2.00000
    107      -8.3145      2.00000
    108      -8.2939      2.00000
    109      -8.2788      2.00000
    110      -8.1236      2.00000
    111      -8.0462      2.00000
    112      -7.9022      2.00000
    113      -7.8931      2.00000
    114      -7.8801      2.00000
    115      -7.8600      2.00000
    116      -7.7736      2.00000
    117      -7.7558      2.00000
    118      -7.7545      2.00000
    119      -7.7330      2.00000
    120      -7.7049      2.00000
    121      -7.6775      2.00000
    122      -7.6536      2.00000
    123      -7.6331      2.00000
    124      -7.6207      2.00000
    125      -7.5869      2.00000
    126      -7.5439      2.00000
    127      -7.5205      2.00000
    128      -7.5023      2.00000
    129      -7.4776      2.00000
    130      -7.4693      2.00000
    131      -7.4531      2.00000
    132      -7.4042      2.00000
    133      -7.3954      2.00000
    134      -7.3403      2.00000
    135      -7.3031      2.00000
    136      -7.2851      2.00000
    137      -7.2733      2.00000
    138      -6.9402      2.00000
    139      -6.9185      2.00000
    140      -6.9095      2.00000
    141      -6.7686      2.00000
    142      -6.4648      2.00000
    143      -5.9233      2.00000
    144      -5.8357      2.00000
    145      -5.6703      2.00000
    146      -5.6199      2.00000
    147      -5.5717      2.00000
    148      -5.5441      2.00000
    149      -5.5373      2.00000
    150      -5.5089      2.00000
    151      -5.4631      2.00000
    152      -5.3951      2.00000
    153      -5.3839      2.00000
    154      -5.3371      2.00000
    155      -5.3291      2.00000
    156      -5.2852      2.00000
    157      -5.2684      2.00000
    158      -5.2615      2.00000
    159      -5.2314      2.00000
    160      -5.2095      2.00000
    161      -5.1674      2.00000
    162      -5.1373      2.00000
    163      -5.1203      2.00000
    164      -5.0707      2.00000
    165      -5.0679      2.00000
    166      -5.0572      2.00000
    167      -5.0457      2.00000
    168      -5.0148      2.00000
    169      -4.9901      2.00000
    170      -4.9719      2.00000
    171      -4.9495      2.00000
    172      -4.9174      2.00000
    173      -4.8789      2.00000
    174      -4.8410      2.00000
    175      -4.8264      2.00000
    176      -4.7931      2.00000
    177      -4.7732      2.00000
    178      -4.7470      2.00000
    179      -4.7374      2.00000
    180      -4.7309      2.00000
    181      -4.6841      2.00000
    182      -4.6617      2.00000
    183      -4.6499      2.00000
    184      -4.6295      2.00000
    185      -4.6198      2.00000
    186      -4.6112      2.00000
    187      -4.5741      2.00000
    188      -4.5705      2.00000
    189      -4.5246      2.00000
    190      -4.5038      2.00000
    191      -4.4708      2.00000
    192      -4.4408      2.00000
    193      -4.4103      2.00000
    194      -4.3866      2.00000
    195      -4.3496      2.00000
    196      -4.3188      2.00000
    197      -4.2782      2.00000
    198      -4.2581      2.00000
    199      -4.2323      2.00000
    200      -4.2099      2.00000
    201      -4.1845      2.00000
    202      -4.1495      2.00000
    203      -4.1260      2.00000
    204      -4.1094      2.00000
    205      -4.1031      2.00000
    206      -4.0948      2.00000
    207      -4.0848      2.00000
    208      -4.0554      2.00000
    209      -4.0416      2.00000
    210      -4.0069      2.00000
    211      -4.0042      2.00000
    212      -3.9882      2.00000
    213      -3.9548      2.00000
    214      -3.9353      2.00000
    215      -3.9086      2.00000
    216      -3.8919      2.00000
    217      -3.8650      2.00000
    218      -3.8429      2.00000
    219      -3.8269      2.00000
    220      -3.8112      2.00000
    221      -3.8074      2.00000
    222      -3.7625      2.00000
    223      -3.7513      2.00000
    224      -3.7463      2.00000
    225      -3.7369      2.00000
    226      -3.7119      2.00000
    227      -3.6882      2.00000
    228      -3.6835      2.00000
    229      -3.6502      2.00000
    230      -3.6387      2.00000
    231      -3.6193      2.00000
    232      -3.5873      2.00000
    233      -3.5369      2.00000
    234      -3.5279      2.00000
    235      -3.5047      2.00000
    236      -3.4840      2.00000
    237      -3.4487      2.00000
    238      -3.4298      2.00000
    239      -3.4039      2.00000
    240      -3.3762      2.00000
    241      -3.3450      2.00000
    242      -3.3068      2.00000
    243      -3.2808      2.00000
    244      -3.2648      2.00000
    245      -3.2430      2.00000
    246      -3.2107      2.00000
    247      -3.1733      2.00000
    248      -3.1420      2.00000
    249      -3.1388      2.00000
    250      -3.1245      2.00000
    251      -3.0936      2.00000
    252      -3.0523      2.00000
    253      -3.0408      2.00000
    254      -3.0278      2.00000
    255      -3.0131      2.00000
    256      -2.9993      2.00001
    257      -2.9813      2.00001
    258      -2.9712      2.00002
    259      -2.9546      2.00003
    260      -2.9399      2.00005
    261      -2.9275      2.00007
    262      -2.9144      2.00010
    263      -2.8932      2.00019
    264      -2.8846      2.00024
    265      -2.8551      2.00052
    266      -2.8224      2.00117
    267      -2.7850      2.00276
    268      -2.7617      2.00453
    269      -2.7212      2.00988
    270      -2.7021      2.01376
    271      -2.6120      2.04656
    272      -2.5735      2.06335
    273      -2.5495      2.06996
    274      -2.5304      2.07045
    275      -2.5193      2.06790
    276      -2.5173      2.06716
    277      -2.4827      2.03794
    278      -2.4740      2.02459
    279      -2.4339      1.92297
    280      -2.4281      1.90226
    281       3.0070     -0.00000
    282       3.3801      0.00000
    283       3.7341      0.00000
    284       3.9622      0.00000
    285       4.0098      0.00000
    286       4.0398      0.00000
    287       4.0716      0.00000
    288       4.2466      0.00000
    289       4.4936      0.00000
    290       4.5981      0.00000
    291       4.6759      0.00000
    292       4.7257      0.00000
    293       4.7802      0.00000
    294       4.9129      0.00000
    295       5.0747      0.00000
    296       5.2230      0.00000
    297       5.2659      0.00000
    298       5.3480      0.00000
    299       5.4180      0.00000
    300       5.5267      0.00000
    301       5.6030      0.00000
    302       5.6393      0.00000
    303       5.7045      0.00000
    304       5.8192      0.00000
    305       5.8559      0.00000
    306       5.9961      0.00000
    307       6.0724      0.00000
    308       6.1479      0.00000
    309       6.2093      0.00000
    310       6.2594      0.00000
    311       6.3229      0.00000
    312       6.3594      0.00000
    313       6.3987      0.00000
    314       6.4359      0.00000
    315       6.4601      0.00000
    316       6.4858      0.00000
    317       6.5356      0.00000
    318       6.5586      0.00000
    319       6.5885      0.00000
    320       6.6217      0.00000
    321       6.6464      0.00000
    322       6.6879      0.00000
    323       6.7373      0.00000
    324       6.7503      0.00000
    325       6.8167      0.00000
    326       6.8240      0.00000
    327       6.8534      0.00000
    328       6.8934      0.00000
    329       6.9224      0.00000
    330       6.9299      0.00000
    331       6.9477      0.00000
    332       6.9607      0.00000
    333       7.0034      0.00000
    334       7.0193      0.00000
    335       7.0301      0.00000
    336       7.0570      0.00000
    337       7.0885      0.00000
    338       7.1011      0.00000
    339       7.1312      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
 19.186  26.774  -0.002  -0.000  -0.001  -0.003  -0.000  -0.002
 26.774  37.366  -0.002  -0.000  -0.001  -0.004  -0.000  -0.002
 -0.002  -0.002   4.280  -0.000   0.000   7.982  -0.000   0.000
 -0.000  -0.000  -0.000   4.280  -0.000  -0.000   7.981  -0.000
 -0.001  -0.001   0.000  -0.000   4.280   0.000  -0.000   7.981
 -0.003  -0.004   7.982  -0.000   0.000  14.895  -0.001   0.000
 -0.000  -0.000  -0.000   7.981  -0.000  -0.001  14.894  -0.001
 -0.002  -0.002   0.000  -0.000   7.981   0.000  -0.001  14.894
 total augmentation occupancy for first ion, spin component:           1
 13.355  -7.076   0.203   0.022   0.077  -0.082  -0.010  -0.034
 -7.076   3.880  -0.121  -0.015  -0.044   0.048   0.006   0.020
  0.203  -0.121   5.980   0.059  -0.118  -1.969  -0.016   0.046
  0.022  -0.015   0.059   6.440   0.020  -0.016  -2.147  -0.009
  0.077  -0.044  -0.118   0.020   5.974   0.045  -0.009  -1.964
 -0.082   0.048  -1.969  -0.016   0.045   0.668   0.005  -0.017
 -0.010   0.006  -0.016  -2.147  -0.009   0.005   0.736   0.003
 -0.034   0.020   0.046  -0.009  -1.964  -0.017   0.003   0.665


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   483.59719   483.59719   483.59719
  Ewald   57532.14845 57481.14235-68995.46519   -41.48627   350.73201   -83.92837
  Hartree 67597.67881 67277.46081-56856.50329    10.70146   387.40162   -55.74601
  E(xc)   -2609.95011 -2608.43822 -2609.33555     0.69575    -0.15235    -0.15444
  Local  ************************117961.33353    48.26185  -758.90786   115.23458
  n-local  -803.13923  -797.09977  -783.75328   -10.55036    -3.98257    -0.30347
  augment   336.08938   332.12577   329.48786     0.29728     1.66898     1.60493
  Kinetic 10536.24417 10472.17960 10428.02574     3.17701    23.89759    22.81041
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -23.9436208    -29.8426261    -42.6129972     11.0967270      0.6574300     -0.4823593
  in kB      -17.2451926    -21.4939018    -30.6916548      7.9923248      0.4735085     -0.3474152
  external PRESSURE =     -23.1435831 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
 -----------------------------------------------------------------------------------------------
   0.450E+01 0.107E+02 0.735E+02   -.409E+01 -.992E+01 -.735E+02   -.434E+00 -.698E+00 0.259E-02   0.269E-03 0.553E-04 0.101E-03
   0.231E+01 0.772E+01 0.231E+03   -.245E+01 -.750E+01 -.231E+03   0.783E-01 -.270E+00 -.371E+00   0.227E-03 0.714E-04 0.345E-03
   0.428E+02 0.541E+02 -.454E+03   -.424E+02 -.553E+02 0.455E+03   -.228E+00 0.119E+01 -.266E+00   0.100E-03 0.270E-03 -.434E-03
   0.227E+01 -.914E+01 0.508E+03   -.263E+01 0.118E+02 -.509E+03   0.331E+00 -.269E+01 0.139E+01   0.608E-04 -.417E-04 0.300E-03
   0.166E+02 -.978E+00 -.768E+02   -.140E+02 0.196E+01 0.772E+02   -.269E+01 -.591E+00 -.993E+00   0.236E-03 -.208E-03 0.343E-03
   0.819E+01 0.270E+00 0.375E+03   -.798E+01 -.974E-01 -.376E+03   -.204E+00 -.163E+00 0.195E+00   0.273E-04 -.225E-03 0.746E-03
   -.876E+01 0.353E+01 -.219E+03   0.270E+01 -.823E+00 0.220E+03   0.623E+01 -.254E+01 -.872E+00   -.201E-04 -.187E-03 0.792E-04
   -.186E+00 0.315E+00 0.745E+02   0.161E+00 -.397E+00 -.745E+02   -.255E-01 -.657E-01 0.842E-01   0.306E-03 -.123E-03 0.259E-03
   -.265E+00 0.572E+01 0.228E+03   0.219E+00 -.535E+01 -.227E+03   0.514E-01 -.359E+00 -.293E+00   0.216E-03 -.529E-04 0.239E-03
   0.164E+02 -.640E+02 -.461E+03   -.189E+02 0.629E+02 0.459E+03   0.271E+01 0.100E+01 0.176E+01   0.118E-03 -.290E-03 -.184E-03
   0.310E+01 -.145E+02 0.509E+03   -.332E+01 0.171E+02 -.511E+03   0.236E+00 -.260E+01 0.153E+01   0.271E-03 0.121E-03 0.380E-03
   0.104E+02 0.362E+01 -.102E+03   -.983E+01 -.391E+01 0.101E+03   -.276E+00 0.174E+00 0.727E+00   0.420E-04 0.270E-03 0.131E-03
   0.665E+01 -.219E+01 0.374E+03   -.657E+01 0.217E+01 -.374E+03   -.848E-01 -.245E-01 0.275E+00   0.370E-04 0.215E-03 0.856E-03
   0.231E+01 0.183E+02 -.270E+03   -.157E+01 -.177E+02 0.271E+03   -.759E+00 -.679E+00 -.131E+01   0.256E-03 0.144E-03 -.205E-04
   -.368E+01 -.188E+01 0.812E+02   0.379E+01 0.138E+01 -.817E+02   -.573E-01 0.421E+00 0.259E+00   -.231E-03 -.571E-04 0.149E-03
   -.646E+01 0.633E+01 0.227E+03   0.647E+01 -.601E+01 -.227E+03   0.729E-01 -.317E+00 0.180E+00   -.261E-03 0.161E-03 0.509E-03
   -.450E+02 0.854E+02 -.492E+03   0.420E+02 -.818E+02 0.489E+03   0.287E+01 -.362E+01 0.249E+01   -.958E-04 0.651E-04 -.300E-03
   -.588E+01 -.433E+01 0.511E+03   0.544E+01 0.715E+01 -.513E+03   0.448E+00 -.282E+01 0.151E+01   -.133E-03 -.298E-03 0.822E-03
   0.184E+01 -.165E+02 -.652E+02   -.247E+01 0.177E+02 0.648E+02   0.354E+00 -.362E+00 0.149E+00   -.133E-03 -.265E-03 0.177E-05
   -.125E+01 0.633E+00 0.381E+03   0.130E+01 -.674E+00 -.381E+03   -.169E-01 0.531E-01 -.445E+00   -.334E-04 -.307E-03 0.448E-03
   -.937E+01 -.230E+02 -.228E+03   0.121E+02 0.228E+02 0.226E+03   -.263E+01 0.234E+00 0.160E+01   -.152E-03 -.173E-03 -.129E-03
   -.272E+01 -.831E+01 0.748E+02   0.257E+01 0.733E+01 -.745E+02   0.115E+00 0.901E+00 -.213E+00   -.316E-03 0.953E-04 0.272E-03
   -.534E-01 0.455E+01 0.233E+03   0.363E+00 -.434E+01 -.233E+03   -.288E+00 -.178E+00 0.189E+00   -.247E-03 -.125E-03 0.403E-03
   -.292E+02 -.704E+02 -.469E+03   0.255E+02 0.723E+02 0.473E+03   0.360E+01 -.173E+01 -.403E+01   -.353E-04 0.110E-04 -.256E-03
   -.663E+01 -.676E+01 0.512E+03   0.605E+01 0.955E+01 -.514E+03   0.588E+00 -.278E+01 0.154E+01   -.168E-03 0.136E-03 0.646E-03
   -.326E+01 0.360E+01 -.103E+03   0.226E+01 -.510E+01 0.101E+03   0.134E+01 0.846E+00 0.238E+01   -.562E-04 0.258E-03 -.878E-04
   -.264E+01 -.647E+01 0.386E+03   0.244E+01 0.606E+01 -.385E+03   0.210E+00 0.389E+00 -.210E+00   -.835E-04 0.209E-03 0.612E-03
   -.237E+02 0.174E+02 -.281E+03   0.211E+02 -.179E+02 0.280E+03   0.266E+01 0.433E+00 0.108E+01   -.233E-03 0.190E-03 -.118E-03
   -.249E+02 0.232E+02 -.551E+03   0.286E+02 -.228E+02 0.549E+03   -.360E+01 -.343E+00 0.248E+01   0.948E-04 -.129E-03 -.190E-03
   -.104E+02 0.670E+02 -.576E+03   0.708E+01 -.654E+02 0.572E+03   0.325E+01 -.141E+01 0.343E+01   -.160E-03 -.893E-04 -.586E-03
   0.523E+02 -.422E+02 -.577E+03   -.425E+02 0.383E+02 0.573E+03   -.105E+02 0.381E+01 0.371E+01   -.444E-03 0.841E-04 -.668E-03
   0.764E+02 -.481E+02 0.903E+03   -.962E+02 0.412E+02 -.928E+03   0.198E+02 0.690E+01 0.255E+02   0.271E-03 0.260E-03 0.840E-05
   0.516E+02 -.258E+02 -.115E+03   -.620E+02 0.379E+02 0.127E+03   0.102E+02 -.121E+02 -.128E+02   0.106E-03 0.329E-03 0.219E-03
   0.108E+03 0.533E+01 0.458E+03   -.132E+03 -.706E+01 -.457E+03   0.240E+02 0.176E+01 -.437E+00   0.385E-03 -.187E-03 0.723E-03
   0.829E+02 0.960E+02 -.343E+03   -.909E+02 -.106E+03 0.324E+03   0.791E+01 0.102E+02 0.193E+02   0.192E-03 0.152E-03 0.135E-04
   -.380E+02 0.794E+02 0.863E+03   0.315E+02 -.109E+03 -.849E+03   0.657E+01 0.291E+02 -.146E+02   0.291E-04 -.137E-03 0.412E-03
   -.626E+02 -.291E+02 0.695E+02   0.810E+02 0.387E+02 -.785E+02   -.185E+02 -.961E+01 0.900E+01   0.398E-03 -.195E-03 0.405E-03
   -.857E+02 0.656E+01 0.448E+03   0.107E+03 -.913E+01 -.447E+03   -.212E+02 0.247E+01 -.254E+00   0.404E-04 -.378E-03 0.858E-03
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 -----------------------------------------------------------------------------------------------
   -.102E+03 -.757E+02 0.550E+02   0.846E-12 0.000E+00 0.156E-12   0.102E+03 0.757E+02 -.549E+02   -.124E-02 -.129E-02 0.205E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.22251      1.26131      9.04344        -0.025588      0.037786      0.010241
      3.61639      1.20186      7.19583        -0.062696     -0.047946      0.011934
      2.94836      0.85696     14.26140         0.142140     -0.000257      0.179781
      0.95336      3.86737      3.50655        -0.025910     -0.003310      0.083382
      0.88511      3.71588     10.83686        -0.087771      0.395567     -0.607141
      3.39957      3.60760      5.35624         0.011425      0.009212      0.062163
      3.34890      3.39519     12.58446         0.160877      0.165418      0.065823
      1.23036      6.14443      8.94875        -0.050822     -0.148442      0.102983
      3.67381      6.07690      7.18436         0.005270      0.012075      0.112843
      3.19369      5.78988     14.48153         0.261513     -0.168685      0.093202
      1.08088      8.72505      3.43409         0.013161     -0.015936      0.077188
      0.83505      8.52989     10.86021         0.312460     -0.116712     -0.044569
      3.47900      8.48857      5.35309         0.000121     -0.047246      0.094020
      3.34572      8.17617     12.62849        -0.022061     -0.040291     -0.074098
      6.06295      1.68164      9.06016         0.058176     -0.083428     -0.236126
      8.44711      0.95776      7.22042         0.081174     -0.002185     -0.025476
      7.92921      1.18610     14.44877        -0.198282      0.013852      0.065623
      5.78885      3.58967      3.47989         0.011392      0.002991      0.058175
      5.82152      4.13223     10.79981        -0.284435      0.871932     -0.302094
      8.22723      3.38064      5.37634         0.030622      0.011305      0.092638
      8.14184      3.44074     12.55611         0.065436      0.024501      0.005913
      6.13485      6.60862      9.02305        -0.042455     -0.075527      0.095993
      8.50944      5.88563      7.14719         0.021053      0.034476      0.085669
      7.93510      6.38559     15.26024        -0.043563      0.141955      0.053674
      5.86005      8.46696      3.45793         0.006620      0.011442      0.074495
      5.72428      9.00627     10.85230         0.348568     -0.651674      0.501658
      8.32562      8.27961      5.30484         0.008373     -0.017032      0.110277
      8.17344      8.34315     12.76165         0.011586     -0.087332      0.025710
      9.40236      3.77329     15.24601         0.037733      0.062882     -0.035968
      5.28701      2.13157     15.25161        -0.095180      0.145258     -0.060396
      5.58378      5.02408     16.59468        -0.636586     -0.111749     -0.741185
      0.67119      0.16173      2.42132        -0.008220     -0.013703     -0.030361
      0.76780      0.29346     10.27278        -0.114752      0.006699     -0.057405
      2.91128      2.35946      6.28834        -0.000751      0.036678     -0.017388
      2.94841      1.82454     12.93756        -0.046434      0.063508     -0.024111
      1.47831      2.63152      2.52086         0.011545      0.008430     -0.039170
      1.49556      2.70844      9.72226        -0.031647     -0.094761     -0.020423
      4.04844      4.78404      6.27610         0.013319     -0.107427     -0.061481
      3.48268      4.28320     13.95739         0.046929     -0.131196     -0.070721
      4.50654      3.02370      4.31286         0.059161     -0.022847     -0.045105
      4.34341      3.66693     11.26079        -0.583031     -0.676051      1.380562
      2.14386      4.25717      4.55451        -0.073892      0.020806     -0.049915
      1.90868      3.96390     12.03867         0.012026     -0.057730      0.049862
      2.57870      0.69806      8.34730         0.034776      0.000440     -0.025105
      1.46960      0.70012     14.93176         0.009689      0.016160     -0.053962
      0.11021      1.42344      7.87481        -0.025195      0.027222     -0.026578
      8.73448      2.24868     15.42118        -0.029470     -0.009148      0.034887
      0.46855      5.08377      2.57039         0.010095     -0.005508     -0.017994
      0.66453      5.14960     10.10374        -0.257542      0.123218     -0.366180
      2.97805      7.24526      6.28421        -0.022522      0.083610     -0.066545
      3.67585      6.70044     13.19757         0.146832      0.041497      0.181093
      1.58928      7.44464      2.49881         0.006400     -0.009559     -0.029073
      1.37728      7.59736      9.65529        -0.033146      0.102656      0.059298
      4.08337      9.68223      6.28579         0.017606     -0.060378     -0.038789
      3.65239      9.19716     13.85657        -0.020396      0.047043     -0.017539
      4.61780      7.90053      4.34818         0.055104      0.008967     -0.039300
      4.25961      8.49336     11.33067         0.218183      0.051861     -0.173235
      2.24916      9.12422      4.50229        -0.067357      0.024984     -0.049031
      1.79725      8.42914     12.17440         0.033589     -0.042849      0.001493
      2.67365      5.63953      8.39714         0.034139      0.019624     -0.056069
      0.25361      6.27231      7.66067         0.004587      0.046462     -0.057585
      9.01559      5.25543     15.90842        -0.339974      0.012104     -0.051478
      5.41072      9.63904      2.44869         0.023556     -0.016000     -0.024291
      5.58200      0.79556     10.34351         0.072336     -0.050449      0.255390
      7.93904      1.91280      6.00913        -0.026907      0.061660     -0.025104
      7.63809      1.95160     13.02498         0.019323      0.039314      0.005770
      6.31234      2.32119      2.53686        -0.011490     -0.002584     -0.029629
      6.39338      3.17739      9.61049         0.072658     -0.045839      0.206867
      8.53974      4.34863      6.64330        -0.016610     -0.107452     -0.087621
      8.96664      4.17811     13.72643        -0.024577     -0.001367      0.015184
      9.47558      3.22251      4.35528         0.089026     -0.017140     -0.076323
      9.19630      3.19497     11.41241         1.139099     -0.303349     -1.753415
      6.95325      3.96298      4.55802        -0.066481      0.019432     -0.048555
      6.85438      4.24978     12.05210         0.046013      0.004621      0.054255
      7.36775      0.96360      8.43014        -0.103197      0.029615      0.076041
      6.50420      0.94994     15.25255        -0.210179      0.486085      0.105662
      4.92637      1.82554      7.91693         0.050640      0.019181      0.063029
      3.83177      1.44267     15.51808         0.191506      0.123099     -0.025381
      5.37401      4.77851      2.47698         0.012051      0.008154     -0.044387
      5.70209      5.65574     10.26315        -0.192243      0.038800     -0.315021
      8.02405      6.79255      5.89061        -0.021579      0.078548     -0.066768
      8.12801      6.99857     13.72002        -0.070330     -0.086270      0.169412
      6.35244      7.18407      2.51896         0.015175      0.005868     -0.027585
      6.29235      8.10836      9.62738        -0.016348      0.125460     -0.040985
      8.64195      9.21814      6.59683         0.001430     -0.067218     -0.055918
      8.63681      9.53402     13.90568         0.005628      0.006551      0.014090
      9.57290      8.14634      4.28435         0.094934     -0.006641     -0.072189
      9.10077      8.08767     11.38626        -0.753575      0.342865      1.716503
      7.05564      8.87635      4.48975        -0.083339      0.048193     -0.072421
      6.73126      8.83998     12.16305         0.040324      0.003432      0.056801
      7.53745      6.07474      8.42896        -0.011515     -0.012326     -0.016332
      6.47299      5.63965     15.33118         0.375715      0.466552      0.184579
      5.04257      6.65376      7.83014        -0.022666      0.018788     -0.072959
      4.02379      5.88918     15.93927         0.609514     -0.867839     -1.199487
      5.43931      3.39344     16.25930        -0.428635      0.020390     -0.099563
      5.27895      2.62476     13.66544        -0.035572     -0.055321      0.091860
      8.08579      7.59581     16.37320        -0.136220     -0.131899     -0.122473
      1.18171      3.56516     15.76729        -0.001719     -0.019885      0.006283
      1.65161      6.29162     14.68445         0.222034      0.078171      0.218778
      6.61361      4.78961     17.89959        -0.654137      0.462038      0.261994
      4.29209      6.13735     18.10019         1.229932     -1.442349      1.488325
      0.97890      1.10553      2.51757        -0.000138     -0.002801      0.004458
      1.91994      2.91559      1.70414         0.007132     -0.012162      0.016830
      0.90863      5.97807      2.57133        -0.000483     -0.006052      0.009013
      2.02044      7.69333      1.66475         0.001081     -0.011173      0.031078
      5.74587      0.83143      2.53578         0.001113     -0.013498     -0.013351
      6.68857      2.58671      1.68167         0.000644     -0.006487      0.022394
      5.74850      5.70069      2.54215         0.005737     -0.005638      0.006520
      6.74205      7.43679      1.66582         0.007347     -0.014216      0.028096
      5.99285      2.22196     13.11980        -0.063800     -0.031307      0.070890
      0.79238      0.14309     14.50178        -0.075409     -0.041279     -0.018525
      7.48484      8.35743     16.28069         0.080096     -0.071951     -0.003680
      1.44726      2.62241     15.80463         0.002746      0.020741     -0.012431
      1.15105      5.98096     15.45866        -0.014350     -0.004584      0.119779
      7.52097      5.12274     17.97813        -0.084595      0.276550     -0.326975
      4.83994      5.95699     18.85987         0.242798      0.408146      0.471277
      3.91378      6.33637     17.18245        -0.605492      0.429114     -1.278770
 -----------------------------------------------------------------------------------
    total drift:                                0.034982      0.042196      0.046819


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -844.5549321236 eV

  energy  without entropy=     -844.7013719326  energy(sigma->0) =     -844.60374539
 


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




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



volume of typ            1:     8.0 %

volume of typ            2:     5.1 %

volume of typ            3:     0.1 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.618   0.980   0.516   2.115
    2        0.619   0.978   0.513   2.110
    3        0.631   0.985   0.502   2.118
    4        0.627   0.982   0.504   2.113
    5        0.623   0.995   0.529   2.148
    6        0.619   0.975   0.509   2.103
    7        0.603   0.918   0.465   1.987
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.623   0.958   0.477   2.058
   11        0.627   0.983   0.505   2.115
   12        0.620   0.982   0.516   2.118
   13        0.619   0.974   0.508   2.102
   14        0.625   0.990   0.519   2.134
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.620   0.950   0.473   2.043
   18        0.629   0.982   0.501   2.112
   19        0.623   0.988   0.520   2.131
   20        0.617   0.981   0.520   2.118
   21        0.636   1.032   0.558   2.226
   22        0.619   0.988   0.526   2.133
   23        0.621   0.988   0.524   2.133
   24        0.616   0.924   0.447   1.987
   25        0.629   0.983   0.501   2.112
   26        0.616   0.966   0.503   2.084
   27        0.617   0.981   0.519   2.116
   28        0.600   0.895   0.436   1.931
   29        0.623   0.955   0.473   2.051
   30        0.620   0.950   0.471   2.041
   31        0.592   0.829   0.381   1.802
   32        1.239   2.973   0.009   4.220
   33        1.232   2.999   0.005   4.236
   34        1.234   2.988   0.006   4.228
   35        1.238   2.971   0.006   4.214
   36        1.238   2.972   0.010   4.220
   37        1.234   2.999   0.006   4.239
   38        1.232   2.996   0.005   4.234
   39        1.234   3.000   0.006   4.240
   40        1.235   2.990   0.006   4.230
   41        1.234   2.975   0.005   4.214
   42        1.234   2.991   0.005   4.230
   43        1.238   3.001   0.006   4.245
   44        1.235   2.992   0.006   4.232
   45        1.240   2.969   0.010   4.219
   46        1.230   3.006   0.005   4.241
   47        1.236   2.961   0.006   4.203
   48        1.239   2.972   0.009   4.220
   49        1.232   2.999   0.005   4.236
   50        1.234   2.988   0.006   4.229
   51        1.237   2.986   0.006   4.229
   52        1.238   2.972   0.010   4.219
   53        1.233   3.002   0.005   4.241
   54        1.233   2.993   0.005   4.231
   55        1.242   2.986   0.007   4.235
   56        1.235   2.990   0.006   4.231
   57        1.232   3.001   0.005   4.239
   58        1.234   2.992   0.005   4.231
   59        1.233   2.993   0.005   4.232
   60        1.235   2.990   0.006   4.231
   61        1.233   3.001   0.005   4.240
   62        1.242   2.943   0.006   4.191
   63        1.239   2.972   0.009   4.220
   64        1.235   2.993   0.006   4.233
   65        1.233   2.998   0.006   4.237
   66        1.243   2.990   0.007   4.240
   67        1.238   2.973   0.010   4.221
   68        1.236   2.988   0.006   4.230
   69        1.233   3.002   0.005   4.240
   70        1.242   2.996   0.007   4.244
   71        1.230   3.005   0.005   4.240
   72        1.233   3.021   0.006   4.260
   73        1.233   2.995   0.005   4.233
   74        1.238   2.999   0.006   4.243
   75        1.231   3.006   0.005   4.242
   76        1.242   2.940   0.006   4.188
   77        1.231   3.005   0.005   4.241
   78        1.243   2.968   0.007   4.219
   79        1.238   2.974   0.009   4.221
   80        1.234   3.002   0.005   4.241
   81        1.235   2.995   0.006   4.235
   82        1.229   2.966   0.004   4.199
   83        1.238   2.972   0.010   4.220
   84        1.233   2.999   0.006   4.238
   85        1.232   3.000   0.005   4.237
   86        1.234   2.950   0.005   4.188
   87        1.229   3.008   0.004   4.242
   88        1.238   2.960   0.006   4.203
   89        1.233   2.993   0.005   4.232
   90        1.229   2.981   0.004   4.215
   91        1.231   3.009   0.005   4.245
   92        1.242   2.962   0.006   4.211
   93        1.230   3.008   0.005   4.243
   94        1.242   2.925   0.005   4.172
   95        1.228   2.982   0.004   4.215
   96        1.245   2.977   0.010   4.232
   97        1.244   2.948   0.011   4.202
   98        1.246   2.956   0.011   4.213
   99        1.244   2.961   0.010   4.216
  100        1.240   2.952   0.009   4.201
  101        1.224   3.001   0.008   4.233
  102        0.138   0.006   0.000   0.145
  103        0.153   0.006   0.000   0.159
  104        0.138   0.006   0.000   0.145
  105        0.153   0.006   0.000   0.159
  106        0.138   0.006   0.000   0.145
  107        0.153   0.006   0.000   0.159
  108        0.138   0.006   0.000   0.145
  109        0.153   0.006   0.000   0.159
  110        0.147   0.006   0.000   0.154
  111        0.148   0.006   0.000   0.154
  112        0.152   0.006   0.000   0.158
  113        0.148   0.006   0.000   0.154
  114        0.151   0.006   0.000   0.158
  115        0.151   0.006   0.000   0.158
  116        0.149   0.006   0.000   0.156
  117        0.124   0.008   0.000   0.132
--------------------------------------------------
tot         108.04  239.04   15.94  363.02
 

 total amount of memory used by VASP MPI-rank0   426143. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12077. 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):     1072.509
                            User time (sec):      855.512
                          System time (sec):      216.997
                         Elapsed time (sec):     1073.348
  
                   Maximum memory used (kb):      953076.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       339592
                          Major page faults:            0
                 Voluntary context switches:        26528