iterations/neb0_image05_iter7_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 2025.06.30  21:32:34
 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  0.304  0.089  0.609-  55 1.62  45 1.63  35 1.64  78 1.65
   4  0.098  0.397  0.150-  48 1.61  71 1.62  42 1.63  36 1.67
   5  0.091  0.381  0.463-  43 1.59  37 1.62  49 1.63  72 1.63
   6  0.349  0.370  0.229-  42 1.63  38 1.63  40 1.63  34 1.63
   7  0.343  0.348  0.537-  39 1.63  43 1.64  35 1.65  41 1.67
   8  0.126  0.631  0.382-  61 1.62  53 1.62  60 1.63  49 1.63
   9  0.377  0.624  0.307-  93 1.62  38 1.62  50 1.63  60 1.63
  10  0.324  0.594  0.616-  39 1.63  99 1.64  51 1.65  94 1.67
  11  0.111  0.895  0.147-  32 1.61  87 1.62  58 1.63  52 1.67
  12  0.086  0.875  0.464-  53 1.62  33 1.62  59 1.63  88 1.63
  13  0.357  0.871  0.228-  58 1.62  56 1.63  54 1.63  50 1.63
  14  0.343  0.840  0.539-  51 1.61  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  0.121  0.617-  66 1.64  76 1.65  47 1.65  86 1.66
  18  0.594  0.368  0.149-  79 1.61  73 1.63  40 1.63  67 1.67
  19  0.597  0.424  0.461-  41 1.62  80 1.62  68 1.63  74 1.63
  20  0.844  0.347  0.229-  71 1.62  73 1.62  65 1.62  69 1.62
  21  0.836  0.353  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  0.817  0.657  0.651-  92 1.63  97 1.63  82 1.65  62 1.68
  25  0.601  0.869  0.148-  63 1.61  56 1.63  89 1.63  83 1.66
  26  0.587  0.924  0.463-  84 1.62  64 1.62  57 1.62  90 1.66
  27  0.854  0.850  0.226-  87 1.62  89 1.62  81 1.63  85 1.63
  28  0.839  0.856  0.545-  90 1.64  82 1.65  88 1.68  86 1.72
  29  0.965  0.387  0.651-  98 1.62  70 1.63  62 1.67  47 1.68
  30  0.544  0.215  0.650-  95 1.60  78 1.61  96 1.64  76 1.67
  31  0.585  0.503  0.704-  92 1.61  95 1.64 100 1.69  94 2.10
  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 1.65
  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  0.438  0.595-  10 1.63   7 1.63
  40  0.462  0.310  0.184-   6 1.63  18 1.63
  41  0.446  0.376  0.481-  19 1.62   7 1.67
  42  0.220  0.437  0.194-   6 1.63   4 1.63
  43  0.196  0.407  0.514-   5 1.59   7 1.64
  44  0.265  0.072  0.356-   1 1.63   2 1.63
  45  0.152  0.072  0.637- 111 0.98   3 1.63
  46  0.011  0.146  0.336-  16 1.62   1 1.62
  47  0.897  0.230  0.658-  17 1.65  29 1.68
  48  0.048  0.522  0.110- 104 1.00   4 1.61
  49  0.068  0.528  0.431-   5 1.63   8 1.63
  50  0.306  0.744  0.268-   9 1.63  13 1.63
  51  0.377  0.688  0.562-  14 1.61  10 1.65
  52  0.163  0.764  0.107- 105 0.97  11 1.67
  53  0.141  0.780  0.412-  12 1.62   8 1.62
  54  0.419  0.994  0.268-   2 1.63  13 1.63
  55  0.375  0.944  0.592-   3 1.62  14 1.63
  56  0.474  0.811  0.186-  13 1.63  25 1.63
  57  0.437  0.872  0.484-  14 1.62  26 1.62
  58  0.231  0.936  0.192-  13 1.62  11 1.63
  59  0.184  0.865  0.520-  12 1.63  14 1.63
  60  0.274  0.579  0.358-   8 1.63   9 1.63
  61  0.026  0.644  0.327-  23 1.62   8 1.62
  62  0.925  0.540  0.678-  29 1.67  24 1.68
  63  0.555  0.989  0.105- 106 1.00  25 1.61
  64  0.573  0.082  0.442-  26 1.62  15 1.63
  65  0.815  0.196  0.256-  16 1.62  20 1.62
  66  0.784  0.200  0.556-  21 1.64  17 1.64
  67  0.648  0.238  0.108- 107 0.97  18 1.67
  68  0.656  0.326  0.410-  15 1.63  19 1.63
  69  0.876  0.446  0.284-  23 1.62  20 1.62
  70  0.920  0.428  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  0.515-  21 1.60  19 1.63
  75  0.756  0.099  0.360-  15 1.62  16 1.62
  76  0.668  0.098  0.651-  17 1.65  30 1.67
  77  0.506  0.187  0.338-  15 1.62   2 1.62
  78  0.394  0.150  0.662-  30 1.61   3 1.65
  79  0.552  0.490  0.106- 108 1.00  18 1.61
  80  0.585  0.580  0.438-  19 1.62  22 1.62
  81  0.823  0.697  0.251-  23 1.62  27 1.63
  82  0.833  0.718  0.586-  28 1.65  24 1.65
  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  0.671  0.576  0.654-  31 1.61  24 1.63
  93  0.517  0.683  0.334-  22 1.62   9 1.62
  94  0.406  0.606  0.679-  10 1.67  31 2.10
  95  0.568  0.337  0.695-  30 1.60  31 1.64
  96  0.542  0.270  0.584- 110 0.98  30 1.64
  97  0.829  0.779  0.699- 112 0.97  24 1.63
  98  0.121  0.366  0.673- 113 0.98  29 1.62
  99  0.165  0.646  0.626- 114 0.98  10 1.64
 100  0.685  0.486  0.762- 115 1.00  31 1.69
 101  0.429  0.644  0.778- 116 1.22
 102  0.100  0.113  0.107-  32 1.00
 103  0.197  0.299  0.073-  36 0.97
 104  0.093  0.613  0.110-  48 1.00
 105  0.207  0.790  0.071-  52 0.97
 106  0.590  0.085  0.108-  63 1.00
 107  0.686  0.265  0.072-  67 0.97
 108  0.590  0.585  0.109-  79 1.00
 109  0.692  0.763  0.071-  83 0.97
 110  0.615  0.228  0.560-  96 0.98
 111  0.082  0.015  0.619-  45 0.98
 112  0.768  0.858  0.695-  97 0.97
 113  0.148  0.269  0.675-  98 0.98
 114  0.118  0.613  0.660-  99 0.98
 115  0.779  0.522  0.770- 100 1.00
 116  0.513  0.595  0.811- 101 1.22
 117  0.358  0.691  0.731-
 
  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
     0.303563980  0.088553260  0.608990860
     0.097837850  0.396884080  0.149675610
     0.090833690  0.381338180  0.462566510
     0.348877110  0.370226080  0.228628800
     0.343042190  0.347630300  0.536685300
     0.126263950  0.630565070  0.381973250
     0.377020630  0.623635060  0.306661370
     0.323781040  0.593513320  0.616175740
     0.110924510  0.895398760  0.146582620
     0.085695800  0.875370290  0.463563250
     0.357028540  0.871129810  0.228494140
     0.343218610  0.839751710  0.538990880
     0.622203930  0.172576020  0.386729050
     0.866874770  0.098288940  0.308200490
     0.813576400  0.121254160  0.616597560
     0.594074430  0.368386390  0.148537670
     0.597427490  0.424065810  0.460984870
     0.844310140  0.346934370  0.229486500
     0.835904880  0.353043100  0.535976140
     0.629582630  0.678201850  0.385145050
     0.873272220  0.604005720  0.305074550
     0.817459090  0.656985830  0.651291890
     0.601381020  0.868912000  0.147600060
     0.587447680  0.924258020  0.463225340
     0.854407730  0.849685990  0.226434890
     0.838753650  0.855646730  0.544769300
     0.965178380  0.387089910  0.650759900
     0.543735130  0.215169890  0.650247250
     0.585053560  0.502797870  0.704038510
     0.068880470  0.016597420  0.103352750
     0.078795040  0.030116140  0.438489050
     0.298766660  0.242137380  0.268415090
     0.302548880  0.187117180  0.552411190
     0.151710360  0.270056660  0.107601940
     0.153480100  0.277950270  0.414990090
     0.415466680  0.490956790  0.267892510
     0.356872410  0.438116100  0.594871760
     0.462478430  0.310303500  0.184092420
     0.445737650  0.376314110  0.480661710
     0.220011690  0.436887430  0.194407420
     0.195661090  0.406605090  0.513744150
     0.264636230  0.071637870  0.356300840
     0.151577460  0.071706020  0.637398390
     0.011309780  0.146078830  0.336132900
     0.896686140  0.230110990  0.658164640
     0.048084850  0.521716000  0.109715960
     0.068196260  0.528471950  0.431273550
     0.305619540  0.743536570  0.268238630
     0.376877080  0.688020330  0.562212410
     0.163098530  0.763997970  0.106660480
     0.141341520  0.779670260  0.412131620
     0.419051070  0.993628100  0.268306190
     0.374853400  0.944117690  0.591599240
     0.473896150  0.810783380  0.185600020
     0.437137360  0.871621810  0.483644420
     0.230817350  0.936363140  0.192178080
     0.184255760  0.865091830  0.519572350
     0.274380060  0.578750610  0.358428320
     0.026026410  0.643688400  0.326992240
     0.925392940  0.539634210  0.678476190
     0.555269620  0.989196100  0.104521440
     0.572846940  0.081643320  0.441507980
     0.814734990  0.196299270  0.256496980
     0.783506490  0.200359150  0.556008250
     0.647796590  0.238209030  0.108284560
     0.656113790  0.326076100  0.410219240
     0.876381810  0.446273250  0.283566260
     0.919949840  0.428316250  0.586020300
     0.972420920  0.330706880  0.185903040
     0.943760340  0.327880310  0.487133410
     0.713569880  0.406696550  0.194557140
     0.703443590  0.435939990  0.514549070
     0.756106810  0.098888730  0.359836870
     0.667959030  0.097620350  0.651007860
     0.505562790  0.187344010  0.337930610
     0.394247970  0.150255440  0.662480150
     0.551502030  0.490389150  0.105728730
     0.585170850  0.580413760  0.438077880
     0.823459700  0.697077910  0.251438030
     0.832887520  0.718081240  0.585811800
     0.651912480  0.737256710  0.107520710
     0.645745510  0.832111690  0.410940420
     0.886870190  0.946000990  0.281582690
     0.886245770  0.978006040  0.593552350
     0.982408670  0.836009010  0.182875660
     0.933956330  0.829988440  0.486017190
     0.724076780  0.910925840  0.191642820
     0.690866740  0.907012070  0.519255170
     0.773522520  0.623413830  0.359786520
     0.671026460  0.576148060  0.654193920
     0.517488120  0.682834440  0.334225970
     0.405928200  0.606189800  0.678610650
     0.567811360  0.337032720  0.694799510
     0.542025360  0.269713270  0.583865480
     0.829134080  0.779231150  0.698677160
     0.120792390  0.366037960  0.673172740
     0.165310060  0.646460620  0.625789000
     0.685143640  0.486113020  0.762483740
     0.428852770  0.644387580  0.778308670
     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
     0.614533040  0.228233060  0.560350170
     0.081780430  0.014775710  0.619056250
     0.768019110  0.857521130  0.694795290
     0.148191710  0.269363450  0.674649230
     0.118481060  0.613181960  0.659910510
     0.779119830  0.521619700  0.770493580
     0.512727270  0.595258620  0.811319990
     0.358041290  0.690741870  0.730782080

  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
   0.30356398  0.08855326  0.60899086
   0.09783785  0.39688408  0.14967561
   0.09083369  0.38133818  0.46256651
   0.34887711  0.37022608  0.22862880
   0.34304219  0.34763030  0.53668530
   0.12626395  0.63056507  0.38197325
   0.37702063  0.62363506  0.30666137
   0.32378104  0.59351332  0.61617574
   0.11092451  0.89539876  0.14658262
   0.08569580  0.87537029  0.46356325
   0.35702854  0.87112981  0.22849414
   0.34321861  0.83975171  0.53899088
   0.62220393  0.17257602  0.38672905
   0.86687477  0.09828894  0.30820049
   0.81357640  0.12125416  0.61659756
   0.59407443  0.36838639  0.14853767
   0.59742749  0.42406581  0.46098487
   0.84431014  0.34693437  0.22948650
   0.83590488  0.35304310  0.53597614
   0.62958263  0.67820185  0.38514505
   0.87327222  0.60400572  0.30507455
   0.81745909  0.65698583  0.65129189
   0.60138102  0.86891200  0.14760006
   0.58744768  0.92425802  0.46322534
   0.85440773  0.84968599  0.22643489
   0.83875365  0.85564673  0.54476930
   0.96517838  0.38708991  0.65075990
   0.54373513  0.21516989  0.65024725
   0.58505356  0.50279787  0.70403851
   0.06888047  0.01659742  0.10335275
   0.07879504  0.03011614  0.43848905
   0.29876666  0.24213738  0.26841509
   0.30254888  0.18711718  0.55241119
   0.15171036  0.27005666  0.10760194
   0.15348010  0.27795027  0.41499009
   0.41546668  0.49095679  0.26789251
   0.35687241  0.43811610  0.59487176
   0.46247843  0.31030350  0.18409242
   0.44573765  0.37631411  0.48066171
   0.22001169  0.43688743  0.19440742
   0.19566109  0.40660509  0.51374415
   0.26463623  0.07163787  0.35630084
   0.15157746  0.07170602  0.63739839
   0.01130978  0.14607883  0.33613290
   0.89668614  0.23011099  0.65816464
   0.04808485  0.52171600  0.10971596
   0.06819626  0.52847195  0.43127355
   0.30561954  0.74353657  0.26823863
   0.37687708  0.68802033  0.56221241
   0.16309853  0.76399797  0.10666048
   0.14134152  0.77967026  0.41213162
   0.41905107  0.99362810  0.26830619
   0.37485340  0.94411769  0.59159924
   0.47389615  0.81078338  0.18560002
   0.43713736  0.87162181  0.48364442
   0.23081735  0.93636314  0.19217808
   0.18425576  0.86509183  0.51957235
   0.27438006  0.57875061  0.35842832
   0.02602641  0.64368840  0.32699224
   0.92539294  0.53963421  0.67847619
   0.55526962  0.98919610  0.10452144
   0.57284694  0.08164332  0.44150798
   0.81473499  0.19629927  0.25649698
   0.78350649  0.20035915  0.55600825
   0.64779659  0.23820903  0.10828456
   0.65611379  0.32607610  0.41021924
   0.87638181  0.44627325  0.28356626
   0.91994984  0.42831625  0.58602030
   0.97242092  0.33070688  0.18590304
   0.94376034  0.32788031  0.48713341
   0.71356988  0.40669655  0.19455714
   0.70344359  0.43593999  0.51454907
   0.75610681  0.09888873  0.35983687
   0.66795903  0.09762035  0.65100786
   0.50556279  0.18734401  0.33793061
   0.39424797  0.15025544  0.66248015
   0.55150203  0.49038915  0.10572873
   0.58517085  0.58041376  0.43807788
   0.82345970  0.69707791  0.25143803
   0.83288752  0.71808124  0.58581180
   0.65191248  0.73725671  0.10752071
   0.64574551  0.83211169  0.41094042
   0.88687019  0.94600099  0.28158269
   0.88624577  0.97800604  0.59355235
   0.98240867  0.83600901  0.18287566
   0.93395633  0.82998844  0.48601719
   0.72407678  0.91092584  0.19164282
   0.69086674  0.90701207  0.51925517
   0.77352252  0.62341383  0.35978652
   0.67102646  0.57614806  0.65419392
   0.51748812  0.68283444  0.33422597
   0.40592820  0.60618980  0.67861065
   0.56781136  0.33703272  0.69479951
   0.54202536  0.26971327  0.58386548
   0.82913408  0.77923115  0.69867716
   0.12079239  0.36603796  0.67317274
   0.16531006  0.64646062  0.62578900
   0.68514364  0.48611302  0.76248374
   0.42885277  0.64438758  0.77830867
   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
   0.61453304  0.22823306  0.56035017
   0.08178043  0.01477571  0.61905625
   0.76801911  0.85752113  0.69479529
   0.14819171  0.26936345  0.67464923
   0.11848106  0.61318196  0.65991051
   0.77911983  0.52161970  0.77049358
   0.51272727  0.59525862  0.81131999
   0.35804129  0.69074187  0.73078208
 
 position of ions in cartesian coordinates  (Angst):
   1.22250913  1.26131072  9.04343871
   3.61638795  1.20185624  7.19583206
   2.95802456  0.86289130 14.26724299
   0.95336332  3.86736548  3.50655229
   0.88511254  3.71588125 10.83686017
   3.39957020  3.60760140  5.35624237
   3.34271287  3.38742088 12.57329147
   1.23035633  6.14442782  8.94874707
   3.67380967  6.07689959  7.18436444
   3.15502606  5.78338371 14.43556806
   1.08088392  8.72505205  3.43409071
   0.83504730  8.52988822 10.86021148
   3.47900034  8.48856763  5.35308759
   3.34443197  8.18280938 12.62730586
   6.06295420  1.68163596  9.06016443
   8.44710516  0.95775888  7.22042246
   7.92774879  1.18153934 14.44545032
   5.78885135  3.58967487  3.47989300
   5.82152464  4.13223295 10.79980602
   8.22722818  3.38063952  5.37633629
   8.14532464  3.44016494 12.55667750
   6.13485461  6.60861585  9.02305498
   8.50944396  5.88562502  7.14718893
   7.96558296  6.40188016 15.25825799
   5.86004910  8.46695658  3.45792697
   5.72427818  9.00626591 10.85229503
   8.32562233  8.27961219  5.30484414
   8.17308397  8.33769554 12.76268083
   9.40500699  3.77192795 15.24579469
   5.29832910  2.09668426 15.23378449
   5.70094911  4.89942334 16.49398892
   0.67119334  0.16173057  2.42131515
   0.76780408  0.29346131 10.27278115
   2.91127794  2.35946411  6.28834284
   2.94813310  1.82332968 12.94171259
   1.47831430  2.63151851  2.52086382
   1.49555921  2.70843637  9.72225503
   4.04844028  4.78404007  6.27610000
   3.47747896  4.26914348 13.93646523
   4.50653782  3.02369660  4.31285831
   4.34341030  3.66692511 11.26078873
   2.14386431  4.25717092  4.55451483
   1.90658427  3.96209011 12.03583355
   2.57870011  0.69806233  8.34730206
   1.47701928  0.69872640 14.93276551
   0.11020612  1.42343886  7.87481402
   8.73759669  2.24227512 15.41927057
   0.46855417  5.08376765  2.57039040
   0.66452618  5.14959979 10.10373872
   2.97805460  7.24525827  6.28420879
   3.67241087  6.70429026 13.17133243
   1.58928427  7.44464070  2.49880759
   1.37727700  7.59735651  9.65528771
   4.08336772  9.68223017  6.28579156
   3.65269148  9.19978489 13.85979768
   4.61779573  7.90053271  4.34817788
   4.25960632  8.49336184 11.33066671
   2.24915812  9.12422207  4.50228656
   1.79544709  8.42973162 12.17237475
   2.67364711  5.63953114  8.39714398
   0.25360967  6.27230575  7.66066956
   9.01732493  5.25836843 15.89512307
   5.41072486  9.63904334  2.44869485
   5.58200389  0.79555864 10.34350767
   7.93903846  1.91280290  6.00912917
   7.63473796  1.95236367 13.02598336
   6.31233727  2.32118502  2.53685602
   6.39338273  3.17738986  9.61048508
   8.53974480  4.34862936  6.64329960
   8.96428562  4.17365060 13.72909606
   9.47558062  3.22251366  4.35527693
   9.19630276  3.19497066 11.41240565
   6.95325325  3.96298133  4.55802242
   6.85457944  4.24793876 12.05469096
   7.36774671  0.96360343  8.43014304
   6.50880654  0.95124393 15.25160382
   4.92636561  1.82553998  7.91693019
   3.84167838  1.46413709 15.52037296
   5.37401226  4.77850880  2.47697885
   5.70209202  5.65573741 10.26314839
   8.02405482  6.79255022  5.89060971
   8.11592252  6.99721339 13.72421139
   6.35244382  7.18406530  2.51896079
   6.29235089  8.10836258  9.62738066
   8.64194693  9.21813637  6.59682915
   8.63586238  9.53000382 13.90555452
   9.57290445  8.14633932  4.28435244
   9.10076935  8.08767296 11.38625520
   7.05563585  8.87635288  4.48974666
   6.73202659  8.83821585 12.16494396
   7.53745096  6.07474385  8.42896346
   6.53869655  5.61417106 15.32624582
   5.04256984  6.65375729  7.83013907
   3.95549428  5.90690739 15.89827315
   5.53293559  3.28415467 16.27754058
   5.28166856  2.62817241 13.67861363
   8.07934780  7.59307768 16.36838493
   1.17703970  3.56679101 15.77087554
   1.61083412  6.29931915 14.66078444
   6.67625887  4.73684082 17.86322507
   4.17887862  6.27911878 18.23396646
   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
   5.98820659  2.22397597 13.12770447
   0.79689468  0.14397925 14.50305173
   7.48382397  8.35596030 16.27744172
   1.44402744  2.62476365 15.80546627
   1.15451736  5.97504124 15.46017226
   7.59199294  5.08282928 18.05087703
   4.99617859  5.80039048 19.00734510
   3.48886890  6.73080982 17.12052872
 


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


 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   426139. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12073. kBytes
   fftplans  :      26030. kBytes
   grid      :      58576. kBytes
   one-center:        359. kBytes
   wavefun   :     299101. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 31   NGY = 31   NGZ = 77
  (NGX  = 96   NGY  = 96   NGZ  =240)
  gives a total of  73997 points

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


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


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


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


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



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



 eigenvalue-minimisations  :  2892
 total energy-change (2. order) : 0.4222962E+04  (-0.2384333E+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  =     45980.16479707
  -Hartree energ DENC   =    -76113.62140419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1715.48883811
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02984591
  eigenvalues    EBANDS =     -1915.16027634
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4222.96171697 eV

  energy without entropy =     4222.93187106  energy(sigma->0) =     4222.95176833


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




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



 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.4646416E+04  (-0.4549017E+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  =     45980.16479707
  -Hartree energ DENC   =    -76113.62140419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1715.48883811
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01040856
  eigenvalues    EBANDS =     -6561.55675647
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -423.45420052 eV

  energy without entropy =     -423.46460908  energy(sigma->0) =     -423.45767004


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




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



 eigenvalue-minimisations  :  3147
 total energy-change (2. order) :-0.5143834E+03  (-0.5119869E+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  =     45980.16479707
  -Hartree energ DENC   =    -76113.62140419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1715.48883811
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02501650
  eigenvalues    EBANDS =     -7075.95477607
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -937.83761217 eV

  energy without entropy =     -937.86262867  energy(sigma->0) =     -937.84595101


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.1230191E+02  (-0.1225932E+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  =     45980.16479707
  -Hartree energ DENC   =    -76113.62140419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1715.48883811
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02494798
  eigenvalues    EBANDS =     -7088.25661896
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -950.13952359 eV

  energy without entropy =     -950.16447157  energy(sigma->0) =     -950.14783958


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




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



 eigenvalue-minimisations  :  3174
 total energy-change (2. order) :-0.3937263E+00  (-0.3931914E+00)
 number of electron     560.0000286 magnetization 
 augmentation part       51.8296595 magnetization 

 Broyden mixing:
  rms(total) = 0.81126E+01    rms(broyden)= 0.81070E+01
  rms(prec ) = 0.84266E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45980.16479707
  -Hartree energ DENC   =    -76113.62140419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1715.48883811
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02498062
  eigenvalues    EBANDS =     -7088.65037793
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -950.53324991 eV

  energy without entropy =     -950.55823053  energy(sigma->0) =     -950.54157678


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




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



 eigenvalue-minimisations  :  3048
 total energy-change (2. order) : 0.1082026E+03  (-0.4736426E+02)
 number of electron     560.0000240 magnetization 
 augmentation part       42.0865979 magnetization 

 Broyden mixing:
  rms(total) = 0.37574E+01    rms(broyden)= 0.37550E+01
  rms(prec ) = 0.37904E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1255
  1.1255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45980.16479707
  -Hartree energ DENC   =    -77421.74041594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1798.24595428
  PAW double counting   =     45787.05752670   -45390.34859813
  entropy T*S    EENTRO =         0.02184853
  eigenvalues    EBANDS =     -5732.44897376
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -842.33069025 eV

  energy without entropy =     -842.35253879  energy(sigma->0) =     -842.33797310


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




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



 eigenvalue-minimisations  :  3480
 total energy-change (2. order) : 0.5045266E+00  (-0.1456196E+01)
 number of electron     560.0000241 magnetization 
 augmentation part       41.4902463 magnetization 

 Broyden mixing:
  rms(total) = 0.14644E+01    rms(broyden)= 0.14642E+01
  rms(prec ) = 0.14927E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2700
  1.2518  1.2882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45980.16479707
  -Hartree energ DENC   =    -77622.56663268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1808.57972639
  PAW double counting   =     65080.10491482   -64682.91271543
  entropy T*S    EENTRO =         0.02561019
  eigenvalues    EBANDS =     -5541.93903499
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -841.82616364 eV

  energy without entropy =     -841.85177384  energy(sigma->0) =     -841.83470037


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) : 0.3377185E+00  (-0.1018912E+00)
 number of electron     560.0000240 magnetization 
 augmentation part       41.6487738 magnetization 

 Broyden mixing:
  rms(total) = 0.60421E+00    rms(broyden)= 0.60418E+00
  rms(prec ) = 0.62173E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5087
  1.0708  1.0708  2.3843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45980.16479707
  -Hartree energ DENC   =    -77724.12364717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1812.69901848
  PAW double counting   =     75142.02387854   -74744.95788924
  entropy T*S    EENTRO =         0.02282195
  eigenvalues    EBANDS =     -5444.03459579
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -841.48844517 eV

  energy without entropy =     -841.51126711  energy(sigma->0) =     -841.49605248


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




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



 eigenvalue-minimisations  :  3129
 total energy-change (2. order) : 0.3398060E-01  (-0.4307439E-01)
 number of electron     560.0000240 magnetization 
 augmentation part       41.6172873 magnetization 

 Broyden mixing:
  rms(total) = 0.10584E+00    rms(broyden)= 0.10573E+00
  rms(prec ) = 0.11860E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4000
  2.5332  1.1276  1.1276  0.8115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45980.16479707
  -Hartree energ DENC   =    -77838.45272923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1817.80979084
  PAW double counting   =     82378.21223537   -81981.58111534
  entropy T*S    EENTRO =         0.02503764
  eigenvalues    EBANDS =     -5334.34965190
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -841.45446457 eV

  energy without entropy =     -841.47950220  energy(sigma->0) =     -841.46281044


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) : 0.6535559E-02  (-0.8370650E-02)
 number of electron     560.0000240 magnetization 
 augmentation part       41.5690913 magnetization 

 Broyden mixing:
  rms(total) = 0.67863E-01    rms(broyden)= 0.67824E-01
  rms(prec ) = 0.76899E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3751
  2.5580  1.5774  1.0050  1.0050  0.7297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45980.16479707
  -Hartree energ DENC   =    -77866.33603384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1818.76818913
  PAW double counting   =     82746.78281415   -82350.19507582
  entropy T*S    EENTRO =         0.02391369
  eigenvalues    EBANDS =     -5307.37370438
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -841.44792901 eV

  energy without entropy =     -841.47184270  energy(sigma->0) =     -841.45590024


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




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



 eigenvalue-minimisations  :  3129
 total energy-change (2. order) : 0.1133672E-02  (-0.1179106E-02)
 number of electron     560.0000240 magnetization 
 augmentation part       41.5700038 magnetization 

 Broyden mixing:
  rms(total) = 0.33125E-01    rms(broyden)= 0.33119E-01
  rms(prec ) = 0.43088E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4277
  2.5705  2.1314  1.0426  1.0426  0.9602  0.8193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45980.16479707
  -Hartree energ DENC   =    -77883.75034258
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.00179216
  PAW double counting   =     82363.32102342   -81966.64065512
  entropy T*S    EENTRO =         0.02405099
  eigenvalues    EBANDS =     -5290.28463226
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -841.44679533 eV

  energy without entropy =     -841.47084633  energy(sigma->0) =     -841.45481233


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) : 0.1777372E-02  (-0.5920847E-03)
 number of electron     560.0000240 magnetization 
 augmentation part       41.5712385 magnetization 

 Broyden mixing:
  rms(total) = 0.13241E-01    rms(broyden)= 0.13224E-01
  rms(prec ) = 0.23448E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4725
  2.8497  2.5296  1.1446  1.1446  0.8512  0.8941  0.8941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45980.16479707
  -Hartree energ DENC   =    -77900.52589472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.14421644
  PAW double counting   =     82063.92917591   -81667.18153886
  entropy T*S    EENTRO =         0.02443408
  eigenvalues    EBANDS =     -5273.71737888
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -841.44501796 eV

  energy without entropy =     -841.46945204  energy(sigma->0) =     -841.45316265


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.1013798E-02  (-0.4595737E-03)
 number of electron     560.0000240 magnetization 
 augmentation part       41.5746108 magnetization 

 Broyden mixing:
  rms(total) = 0.12429E-01    rms(broyden)= 0.12421E-01
  rms(prec ) = 0.17693E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4523
  2.8996  2.5624  1.1438  1.1438  1.1400  1.1400  0.7942  0.7942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45980.16479707
  -Hartree energ DENC   =    -77915.54883605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.22812859
  PAW double counting   =     81915.17971454   -81518.38621376
  entropy T*S    EENTRO =         0.02452155
  eigenvalues    EBANDS =     -5258.82531470
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -841.44603176 eV

  energy without entropy =     -841.47055331  energy(sigma->0) =     -841.45420561


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




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



 eigenvalue-minimisations  :  3075
 total energy-change (2. order) :-0.2790175E-02  (-0.2040369E-03)
 number of electron     560.0000240 magnetization 
 augmentation part       41.5728022 magnetization 

 Broyden mixing:
  rms(total) = 0.88996E-02    rms(broyden)= 0.88926E-02
  rms(prec ) = 0.12709E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4133
  3.0360  2.5433  1.5308  1.0790  1.0790  1.0554  0.8036  0.8036  0.7889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45980.16479707
  -Hartree energ DENC   =    -77923.55889284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.26482194
  PAW double counting   =     81960.19065841   -81563.40398446
  entropy T*S    EENTRO =         0.02468633
  eigenvalues    EBANDS =     -5250.84807937
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -841.44882194 eV

  energy without entropy =     -841.47350826  energy(sigma->0) =     -841.45705071


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




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



 eigenvalue-minimisations  :  3075
 total energy-change (2. order) :-0.3055773E-02  (-0.5671100E-04)
 number of electron     560.0000240 magnetization 
 augmentation part       41.5726375 magnetization 

 Broyden mixing:
  rms(total) = 0.42772E-02    rms(broyden)= 0.42718E-02
  rms(prec ) = 0.73043E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6607
  4.7060  2.7337  2.4776  1.0257  1.0257  1.0831  1.0831  0.8443  0.8138  0.8138

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45980.16479707
  -Hartree energ DENC   =    -77930.72666857
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.29035573
  PAW double counting   =     82009.18678600   -81612.39944740
  entropy T*S    EENTRO =         0.02483291
  eigenvalues    EBANDS =     -5243.70970445
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -841.45187771 eV

  energy without entropy =     -841.47671062  energy(sigma->0) =     -841.46015534


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




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



 eigenvalue-minimisations  :  3012
 total energy-change (2. order) :-0.3907610E-02  (-0.8751635E-04)
 number of electron     560.0000240 magnetization 
 augmentation part       41.5718603 magnetization 

 Broyden mixing:
  rms(total) = 0.38383E-02    rms(broyden)= 0.38322E-02
  rms(prec ) = 0.46195E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6701
  5.2545  2.6316  2.5073  1.0577  1.0577  1.1160  1.1160  1.0047  1.0047  0.8103
  0.8103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45980.16479707
  -Hartree energ DENC   =    -77939.22376092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.31294174
  PAW double counting   =     82057.92660321   -81661.14391404
  entropy T*S    EENTRO =         0.02499041
  eigenvalues    EBANDS =     -5235.23461378
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -841.45578532 eV

  energy without entropy =     -841.48077573  energy(sigma->0) =     -841.46411546


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




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



 eigenvalue-minimisations  :  3147
 total energy-change (2. order) :-0.1213085E-02  (-0.3456805E-04)
 number of electron     560.0000240 magnetization 
 augmentation part       41.5714659 magnetization 

 Broyden mixing:
  rms(total) = 0.24719E-02    rms(broyden)= 0.24685E-02
  rms(prec ) = 0.30568E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6470
  5.5867  2.6488  2.4583  1.7479  1.0728  1.0728  1.0280  1.0280  0.8157  0.8157
  0.7446  0.7446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45980.16479707
  -Hartree energ DENC   =    -77940.64586724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.31460675
  PAW double counting   =     82043.08688425   -81646.30397197
  entropy T*S    EENTRO =         0.02500440
  eigenvalues    EBANDS =     -5233.81562266
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -841.45699840 eV

  energy without entropy =     -841.48200281  energy(sigma->0) =     -841.46533321


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




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



 eigenvalue-minimisations  :  2670
 total energy-change (2. order) :-0.8109959E-03  (-0.3425457E-05)
 number of electron     560.0000240 magnetization 
 augmentation part       41.5714452 magnetization 

 Broyden mixing:
  rms(total) = 0.17091E-02    rms(broyden)= 0.17086E-02
  rms(prec ) = 0.21012E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7881
  6.6888  3.0267  2.4614  2.4478  0.9708  0.9708  1.0653  1.0653  1.0291  1.0291
  0.8663  0.8118  0.8118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45980.16479707
  -Hartree energ DENC   =    -77941.35695432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.31090897
  PAW double counting   =     82035.67893868   -81638.89628824
  entropy T*S    EENTRO =         0.02502503
  eigenvalues    EBANDS =     -5233.10140759
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -841.45780940 eV

  energy without entropy =     -841.48283443  energy(sigma->0) =     -841.46615108


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




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



 eigenvalue-minimisations  :  2769
 total energy-change (2. order) :-0.6705470E-03  (-0.6074777E-05)
 number of electron     560.0000240 magnetization 
 augmentation part       41.5717819 magnetization 

 Broyden mixing:
  rms(total) = 0.67750E-03    rms(broyden)= 0.67555E-03
  rms(prec ) = 0.85835E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7953
  7.2164  3.3091  2.5660  2.4324  1.0009  1.0009  1.0995  1.0995  1.0694  1.0694
  0.8388  0.8388  0.7964  0.7964

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45980.16479707
  -Hartree energ DENC   =    -77942.09292384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.30531460
  PAW double counting   =     82035.94273275   -81639.15994638
  entropy T*S    EENTRO =         0.02505045
  eigenvalues    EBANDS =     -5232.36067560
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -841.45847995 eV

  energy without entropy =     -841.48353040  energy(sigma->0) =     -841.46683010


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




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



 eigenvalue-minimisations  :  2580
 total energy-change (2. order) :-0.1367298E-03  (-0.2778179E-05)
 number of electron     560.0000240 magnetization 
 augmentation part       41.5717756 magnetization 

 Broyden mixing:
  rms(total) = 0.68488E-03    rms(broyden)= 0.68405E-03
  rms(prec ) = 0.78057E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7668
  7.3967  3.4375  2.6409  2.4437  1.0075  1.0075  1.1271  1.1271  1.1372  1.1372
  0.9190  0.8229  0.8229  0.7375  0.7375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45980.16479707
  -Hartree energ DENC   =    -77942.18992743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.30540767
  PAW double counting   =     82036.62022156   -81639.83731657
  entropy T*S    EENTRO =         0.02505523
  eigenvalues    EBANDS =     -5232.26402520
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -841.45861668 eV

  energy without entropy =     -841.48367190  energy(sigma->0) =     -841.46696842


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




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



 eigenvalue-minimisations  :  2022
 total energy-change (2. order) :-0.5833625E-04  (-0.4377590E-06)
 number of electron     560.0000240 magnetization 
 augmentation part       41.5718092 magnetization 

 Broyden mixing:
  rms(total) = 0.41914E-03    rms(broyden)= 0.41907E-03
  rms(prec ) = 0.49036E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7901
  7.5182  3.6748  2.6536  2.3219  2.0125  0.9858  0.9858  1.1180  1.1180  1.0469
  1.0469  0.8790  0.8254  0.8254  0.8144  0.8144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45980.16479707
  -Hartree energ DENC   =    -77942.21293098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.30577523
  PAW double counting   =     82035.92955941   -81639.14614871
  entropy T*S    EENTRO =         0.02505453
  eigenvalues    EBANDS =     -5232.24195255
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -841.45867501 eV

  energy without entropy =     -841.48372955  energy(sigma->0) =     -841.46702652


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




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



 eigenvalue-minimisations  :  2013
 total energy-change (2. order) :-0.4349676E-04  (-0.3449155E-06)
 number of electron     560.0000240 magnetization 
 augmentation part       41.5717908 magnetization 

 Broyden mixing:
  rms(total) = 0.19828E-03    rms(broyden)= 0.19804E-03
  rms(prec ) = 0.24847E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8217
  7.7014  4.1486  2.6221  2.5748  2.1463  1.0466  1.0466  1.2721  1.0647  1.0647
  1.0760  1.0760  0.9276  0.8045  0.8045  0.7959  0.7959

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45980.16479707
  -Hartree energ DENC   =    -77942.23939515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.30659066
  PAW double counting   =     82036.71774347   -81639.93420354
  entropy T*S    EENTRO =         0.02505568
  eigenvalues    EBANDS =     -5232.21647770
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -841.45871851 eV

  energy without entropy =     -841.48377419  energy(sigma->0) =     -841.46707040


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




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



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.1686667E-04  (-0.1228141E-06)
 number of electron     560.0000240 magnetization 
 augmentation part       41.5717465 magnetization 

 Broyden mixing:
  rms(total) = 0.10198E-03    rms(broyden)= 0.10187E-03
  rms(prec ) = 0.13013E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8511
  7.9587  4.6078  2.9276  2.5097  2.1112  1.5366  1.0173  1.0173  1.1328  1.1328
  1.1749  1.1749  0.9210  0.8810  0.8146  0.8146  0.7932  0.7932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45980.16479707
  -Hartree energ DENC   =    -77942.26710206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.30734253
  PAW double counting   =     82036.35037619   -81639.56684165
  entropy T*S    EENTRO =         0.02505742
  eigenvalues    EBANDS =     -5232.18953586
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -841.45873538 eV

  energy without entropy =     -841.48379280  energy(sigma->0) =     -841.46708785


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




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



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.4883681E-05  (-0.1339984E-06)
 number of electron     560.0000240 magnetization 
 augmentation part       41.5717465 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45980.16479707
  -Hartree energ DENC   =    -77942.28057871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.30759520
  PAW double counting   =     82036.34804330   -81639.56443756
  entropy T*S    EENTRO =         0.02505825
  eigenvalues    EBANDS =     -5232.17638881
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -841.45874026 eV

  energy without entropy =     -841.48379851  energy(sigma->0) =     -841.46709301


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




 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 -90.2632       2 -90.2789       3 -90.1828       4 -89.9745       5 -90.0273
       6 -90.2218       7 -90.3246       8 -90.1563       9 -90.2252      10 -89.8495
      11 -89.9486      12 -90.3635      13 -90.2096      14 -90.1760      15 -90.4112
      16 -90.2594      17 -91.1092      18 -89.9886      19 -90.3390      20 -90.1929
      21 -90.3962      22 -90.2041      23 -90.1571      24 -90.6844      25 -89.9684
      26 -90.5129      27 -90.1879      28 -91.1873      29 -90.7319      30 -90.5056
      31 -91.1824      32 -75.4714      33 -76.2489      34 -76.1414      35 -75.9745
      36 -76.4854      37 -76.0735      38 -76.1358      39 -75.7985      40 -76.0720
      41 -76.1927      42 -76.0802      43 -75.7021      44 -76.1619      45 -76.2637
      46 -76.1649      47 -76.6397      48 -75.5000      49 -75.9559      50 -76.0953
      51 -75.9891      52 -76.4583      53 -76.1718      54 -76.1496      55 -76.1593
      56 -76.0605      57 -76.2362      58 -76.0607      59 -76.2731      60 -76.0957
      61 -76.0538      62 -76.4586      63 -75.5003      64 -76.4483      65 -76.1242
      66 -76.8599      67 -76.5360      68 -76.3785      69 -76.1077      70 -76.5348
      71 -76.0825      72 -76.3129      73 -76.0662      74 -76.4918      75 -76.2382
      76 -76.6870      77 -76.2587      78 -76.3040      79 -75.5276      80 -76.0639
      81 -76.0836      82 -76.5506      83 -76.5234      84 -76.1916      85 -76.1488
      86 -76.8931      87 -76.0600      88 -76.4870      89 -76.0491      90 -76.4228
      91 -76.1517      92 -76.4758      93 -76.1627      94 -75.7086      95 -76.6446
      96 -76.4120      97 -76.3019      98 -76.2894      99 -75.8664     100 -75.9320
     101 -74.0942     102 -38.9594     103 -40.7006     104 -38.9974     105 -40.6614
     106 -38.9714     107 -40.7445     108 -39.0031     109 -40.7311     110 -40.3849
     111 -40.2781     112 -40.5389     113 -40.1552     114 -39.9612     115 -40.0003
     116 -37.7735     117 -37.8970
 
 
 
 E-fermi :  -0.6010     XC(G=0):  -6.1633     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.3730      2.00000
      2     -21.8306      2.00000
      3     -21.7953      2.00000
      4     -21.6785      2.00000
      5     -21.6191      2.00000
      6     -21.5396      2.00000
      7     -21.5123      2.00000
      8     -21.4478      2.00000
      9     -21.4085      2.00000
     10     -21.4015      2.00000
     11     -21.3994      2.00000
     12     -21.3446      2.00000
     13     -21.3120      2.00000
     14     -21.1346      2.00000
     15     -21.1192      2.00000
     16     -21.0579      2.00000
     17     -21.0371      2.00000
     18     -20.9805      2.00000
     19     -20.9792      2.00000
     20     -20.9391      2.00000
     21     -20.8788      2.00000
     22     -20.8598      2.00000
     23     -20.8445      2.00000
     24     -20.8028      2.00000
     25     -20.6809      2.00000
     26     -20.6239      2.00000
     27     -20.5742      2.00000
     28     -20.5123      2.00000
     29     -20.4860      2.00000
     30     -20.4468      2.00000
     31     -20.4084      2.00000
     32     -20.3976      2.00000
     33     -20.3547      2.00000
     34     -20.3334      2.00000
     35     -20.2836      2.00000
     36     -20.2405      2.00000
     37     -20.2044      2.00000
     38     -20.1687      2.00000
     39     -20.1465      2.00000
     40     -20.1382      2.00000
     41     -20.0905      2.00000
     42     -20.0687      2.00000
     43     -20.0230      2.00000
     44     -19.9935      2.00000
     45     -19.9472      2.00000
     46     -19.9243      2.00000
     47     -19.9145      2.00000
     48     -19.8914      2.00000
     49     -19.8832      2.00000
     50     -19.8687      2.00000
     51     -19.8607      2.00000
     52     -19.8469      2.00000
     53     -19.8300      2.00000
     54     -19.8116      2.00000
     55     -19.8063      2.00000
     56     -19.7977      2.00000
     57     -19.7800      2.00000
     58     -19.7488      2.00000
     59     -19.7255      2.00000
     60     -19.7143      2.00000
     61     -19.6959      2.00000
     62     -19.6924      2.00000
     63     -19.6790      2.00000
     64     -19.6705      2.00000
     65     -19.6265      2.00000
     66     -19.6059      2.00000
     67     -19.5771      2.00000
     68     -19.5016      2.00000
     69     -18.9083      2.00000
     70     -16.6220      2.00000
     71     -11.6767      2.00000
     72     -11.2643      2.00000
     73     -11.1640      2.00000
     74     -10.9424      2.00000
     75     -10.9112      2.00000
     76     -10.8694      2.00000
     77     -10.8167      2.00000
     78     -10.7771      2.00000
     79     -10.7622      2.00000
     80     -10.5952      2.00000
     81     -10.4535      2.00000
     82     -10.0301      2.00000
     83     -10.0244      2.00000
     84      -9.9954      2.00000
     85      -9.9354      2.00000
     86      -9.9010      2.00000
     87      -9.8974      2.00000
     88      -9.8354      2.00000
     89      -9.7646      2.00000
     90      -9.6608      2.00000
     91      -9.6170      2.00000
     92      -9.4096      2.00000
     93      -9.0730      2.00000
     94      -9.0011      2.00000
     95      -8.9615      2.00000
     96      -8.8793      2.00000
     97      -8.8518      2.00000
     98      -8.7864      2.00000
     99      -8.7689      2.00000
    100      -8.7124      2.00000
    101      -8.6530      2.00000
    102      -8.6028      2.00000
    103      -8.5262      2.00000
    104      -8.4522      2.00000
    105      -8.3820      2.00000
    106      -8.2825      2.00000
    107      -8.2063      2.00000
    108      -8.1424      2.00000
    109      -8.1133      2.00000
    110      -8.1068      2.00000
    111      -8.0604      2.00000
    112      -8.0543      2.00000
    113      -8.0207      2.00000
    114      -7.9684      2.00000
    115      -7.9540      2.00000
    116      -7.9258      2.00000
    117      -7.9083      2.00000
    118      -7.9052      2.00000
    119      -7.8736      2.00000
    120      -7.8472      2.00000
    121      -7.8258      2.00000
    122      -7.7782      2.00000
    123      -7.7487      2.00000
    124      -7.7234      2.00000
    125      -7.6869      2.00000
    126      -7.6645      2.00000
    127      -7.6373      2.00000
    128      -7.5734      2.00000
    129      -7.5712      2.00000
    130      -7.5377      2.00000
    131      -7.4866      2.00000
    132      -7.4664      2.00000
    133      -7.4325      2.00000
    134      -7.3715      2.00000
    135      -7.3301      2.00000
    136      -7.2831      2.00000
    137      -7.1599      2.00000
    138      -7.0800      2.00000
    139      -6.9386      2.00000
    140      -6.8491      2.00000
    141      -6.5440      2.00000
    142      -6.3938      2.00000
    143      -6.1397      2.00000
    144      -5.9053      2.00000
    145      -5.7878      2.00000
    146      -5.7760      2.00000
    147      -5.7023      2.00000
    148      -5.6948      2.00000
    149      -5.6551      2.00000
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    195      -4.5041      2.00000
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    271      -2.6994      2.00000
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    275      -2.5397      2.00000
    276      -2.5203      2.00000
    277      -2.4474      2.00000
    278      -2.4363      2.00000
    279      -0.8787      2.06438
    280      -0.7457      1.93534
    281       2.1068     -0.00000
    282       2.8468     -0.00000
    283       2.9957     -0.00000
    284       3.1402     -0.00000
    285       3.7101     -0.00000
    286       4.3803     -0.00000
    287       4.4116     -0.00000
    288       4.4366     -0.00000
    289       4.5105     -0.00000
    290       4.5888     -0.00000
    291       4.6872     -0.00000
    292       4.8087      0.00000
    293       4.9656      0.00000
    294       5.1329      0.00000
    295       5.2113      0.00000
    296       5.2384      0.00000
    297       5.3118      0.00000
    298       5.3295      0.00000
    299       5.3942      0.00000
    300       5.4531      0.00000
    301       5.4602      0.00000
    302       5.5146      0.00000
    303       5.6909      0.00000
    304       5.7386      0.00000
    305       5.7726      0.00000
    306       5.8410      0.00000
    307       5.8985      0.00000
    308       5.9506      0.00000
    309       5.9908      0.00000
    310       6.0776      0.00000
    311       6.1735      0.00000
    312       6.1992      0.00000
    313       6.2341      0.00000
    314       6.2685      0.00000
    315       6.2873      0.00000
    316       6.2995      0.00000
    317       6.3394      0.00000
    318       6.3676      0.00000
    319       6.4018      0.00000
    320       6.4229      0.00000
    321       6.4544      0.00000
    322       6.5197      0.00000
    323       6.5312      0.00000
    324       6.5791      0.00000
    325       6.6096      0.00000
    326       6.6401      0.00000
    327       6.6725      0.00000
    328       6.6896      0.00000
    329       6.7458      0.00000
    330       6.7818      0.00000
    331       6.7955      0.00000
    332       6.8188      0.00000
    333       6.8504      0.00000
    334       6.8725      0.00000
    335       6.9088      0.00000
    336       6.9269      0.00000
    337       6.9428      0.00000
    338       6.9741      0.00000
    339       7.0491      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
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      1     -22.3568      2.00000
      2     -21.8680      2.00000
      3     -21.7579      2.00000
      4     -21.6647      2.00000
      5     -21.6417      2.00000
      6     -21.5497      2.00000
      7     -21.5393      2.00000
      8     -21.4587      2.00000
      9     -21.3926      2.00000
     10     -21.3400      2.00000
     11     -21.3140      2.00000
     12     -21.3024      2.00000
     13     -21.2824      2.00000
     14     -21.2760      2.00000
     15     -21.2274      2.00000
     16     -21.2019      2.00000
     17     -21.1716      2.00000
     18     -20.9957      2.00000
     19     -20.9015      2.00000
     20     -20.8598      2.00000
     21     -20.8437      2.00000
     22     -20.8029      2.00000
     23     -20.7951      2.00000
     24     -20.6898      2.00000
     25     -20.6474      2.00000
     26     -20.6220      2.00000
     27     -20.5888      2.00000
     28     -20.5720      2.00000
     29     -20.5233      2.00000
     30     -20.4469      2.00000
     31     -20.4296      2.00000
     32     -20.3665      2.00000
     33     -20.3101      2.00000
     34     -20.2771      2.00000
     35     -20.2547      2.00000
     36     -20.2515      2.00000
     37     -20.2193      2.00000
     38     -20.2072      2.00000
     39     -20.1535      2.00000
     40     -20.1173      2.00000
     41     -20.0642      2.00000
     42     -20.0269      2.00000
     43     -20.0049      2.00000
     44     -19.9723      2.00000
     45     -19.9597      2.00000
     46     -19.9420      2.00000
     47     -19.9358      2.00000
     48     -19.8995      2.00000
     49     -19.8869      2.00000
     50     -19.8773      2.00000
     51     -19.8608      2.00000
     52     -19.8543      2.00000
     53     -19.8482      2.00000
     54     -19.8260      2.00000
     55     -19.8073      2.00000
     56     -19.7913      2.00000
     57     -19.7731      2.00000
     58     -19.7624      2.00000
     59     -19.7484      2.00000
     60     -19.7370      2.00000
     61     -19.7223      2.00000
     62     -19.6952      2.00000
     63     -19.6904      2.00000
     64     -19.6730      2.00000
     65     -19.6264      2.00000
     66     -19.5963      2.00000
     67     -19.5756      2.00000
     68     -19.5019      2.00000
     69     -18.9120      2.00000
     70     -16.6221      2.00000
     71     -11.4634      2.00000
     72     -11.3385      2.00000
     73     -11.1987      2.00000
     74     -11.0718      2.00000
     75     -10.9491      2.00000
     76     -10.8513      2.00000
     77     -10.6690      2.00000
     78     -10.6062      2.00000
     79     -10.5946      2.00000
     80     -10.5179      2.00000
     81     -10.5018      2.00000
     82     -10.4390      2.00000
     83     -10.4201      2.00000
     84     -10.3121      2.00000
     85     -10.0015      2.00000
     86      -9.9097      2.00000
     87      -9.8505      2.00000
     88      -9.6945      2.00000
     89      -9.4730      2.00000
     90      -9.2443      2.00000
     91      -9.2272      2.00000
     92      -9.1991      2.00000
     93      -9.1857      2.00000
     94      -9.1449      2.00000
     95      -9.0888      2.00000
     96      -9.0796      2.00000
     97      -9.0267      2.00000
     98      -8.8824      2.00000
     99      -8.7881      2.00000
    100      -8.7540      2.00000
    101      -8.6745      2.00000
    102      -8.5879      2.00000
    103      -8.4969      2.00000
    104      -8.4295      2.00000
    105      -8.3985      2.00000
    106      -8.3105      2.00000
    107      -8.2047      2.00000
    108      -8.1640      2.00000
    109      -8.1001      2.00000
    110      -8.0582      2.00000
    111      -8.0465      2.00000
    112      -8.0413      2.00000
    113      -8.0148      2.00000
    114      -7.9621      2.00000
    115      -7.9270      2.00000
    116      -7.9123      2.00000
    117      -7.9000      2.00000
    118      -7.8825      2.00000
    119      -7.8690      2.00000
    120      -7.8328      2.00000
    121      -7.7940      2.00000
    122      -7.7337      2.00000
    123      -7.7307      2.00000
    124      -7.7210      2.00000
    125      -7.6791      2.00000
    126      -7.6638      2.00000
    127      -7.6499      2.00000
    128      -7.6326      2.00000
    129      -7.5697      2.00000
    130      -7.5438      2.00000
    131      -7.4989      2.00000
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    133      -7.4414      2.00000
    134      -7.4079      2.00000
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    140      -6.8385      2.00000
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    142      -6.3996      2.00000
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    150      -5.6086      2.00000
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    160      -5.3102      2.00000
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    174      -4.9857      2.00000
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    185      -4.7069      2.00000
    186      -4.6683      2.00000
    187      -4.6571      2.00000
    188      -4.6181      2.00000
    189      -4.6003      2.00000
    190      -4.5761      2.00000
    191      -4.5641      2.00000
    192      -4.5365      2.00000
    193      -4.5235      2.00000
    194      -4.4905      2.00000
    195      -4.4595      2.00000
    196      -4.4334      2.00000
    197      -4.4223      2.00000
    198      -4.4029      2.00000
    199      -4.3803      2.00000
    200      -4.3393      2.00000
    201      -4.3201      2.00000
    202      -4.3145      2.00000
    203      -4.2726      2.00000
    204      -4.2368      2.00000
    205      -4.2300      2.00000
    206      -4.2086      2.00000
    207      -4.1741      2.00000
    208      -4.1703      2.00000
    209      -4.1499      2.00000
    210      -4.1209      2.00000
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    212      -4.0859      2.00000
    213      -4.0614      2.00000
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    215      -4.0100      2.00000
    216      -3.9760      2.00000
    217      -3.9504      2.00000
    218      -3.9100      2.00000
    219      -3.8938      2.00000
    220      -3.8732      2.00000
    221      -3.8504      2.00000
    222      -3.8420      2.00000
    223      -3.8377      2.00000
    224      -3.8251      2.00000
    225      -3.7806      2.00000
    226      -3.7727      2.00000
    227      -3.7483      2.00000
    228      -3.7274      2.00000
    229      -3.7077      2.00000
    230      -3.6992      2.00000
    231      -3.6803      2.00000
    232      -3.6500      2.00000
    233      -3.6212      2.00000
    234      -3.6010      2.00000
    235      -3.5775      2.00000
    236      -3.5578      2.00000
    237      -3.5477      2.00000
    238      -3.5296      2.00000
    239      -3.5069      2.00000
    240      -3.4653      2.00000
    241      -3.4032      2.00000
    242      -3.3681      2.00000
    243      -3.3478      2.00000
    244      -3.3317      2.00000
    245      -3.3043      2.00000
    246      -3.2966      2.00000
    247      -3.2945      2.00000
    248      -3.2836      2.00000
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    250      -3.2274      2.00000
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    253      -3.1288      2.00000
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    255      -3.1190      2.00000
    256      -3.1054      2.00000
    257      -3.0760      2.00000
    258      -3.0595      2.00000
    259      -3.0421      2.00000
    260      -3.0318      2.00000
    261      -3.0017      2.00000
    262      -2.9819      2.00000
    263      -2.9653      2.00000
    264      -2.9398      2.00000
    265      -2.9179      2.00000
    266      -2.8685      2.00000
    267      -2.8579      2.00000
    268      -2.8287      2.00000
    269      -2.7821      2.00000
    270      -2.7426      2.00000
    271      -2.6768      2.00000
    272      -2.6556      2.00000
    273      -2.6154      2.00000
    274      -2.6021      2.00000
    275      -2.5525      2.00000
    276      -2.5400      2.00000
    277      -2.4896      2.00000
    278      -2.4383      2.00000
    279      -0.8763      2.06519
    280      -0.7454      1.93463
    281       2.2659     -0.00000
    282       2.8112     -0.00000
    283       3.0867     -0.00000
    284       3.5800     -0.00000
    285       3.6311     -0.00000
    286       3.9118     -0.00000
    287       4.1088     -0.00000
    288       4.3246     -0.00000
    289       4.5659     -0.00000
    290       4.6942     -0.00000
    291       4.7197     -0.00000
    292       4.7709      0.00000
    293       4.8125      0.00000
    294       4.9634      0.00000
    295       5.0203      0.00000
    296       5.1735      0.00000
    297       5.2599      0.00000
    298       5.4611      0.00000
    299       5.5219      0.00000
    300       5.5643      0.00000
    301       5.6262      0.00000
    302       5.6767      0.00000
    303       5.7090      0.00000
    304       5.7348      0.00000
    305       5.7561      0.00000
    306       5.8750      0.00000
    307       5.8865      0.00000
    308       5.9490      0.00000
    309       6.0126      0.00000
    310       6.1104      0.00000
    311       6.1308      0.00000
    312       6.1373      0.00000
    313       6.2135      0.00000
    314       6.2597      0.00000
    315       6.2840      0.00000
    316       6.3335      0.00000
    317       6.3846      0.00000
    318       6.4046      0.00000
    319       6.4294      0.00000
    320       6.4723      0.00000
    321       6.5166      0.00000
    322       6.5543      0.00000
    323       6.5738      0.00000
    324       6.6099      0.00000
    325       6.6472      0.00000
    326       6.6774      0.00000
    327       6.7277      0.00000
    328       6.7486      0.00000
    329       6.7605      0.00000
    330       6.7760      0.00000
    331       6.8141      0.00000
    332       6.8444      0.00000
    333       6.8466      0.00000
    334       6.8909      0.00000
    335       6.9148      0.00000
    336       6.9443      0.00000
    337       6.9586      0.00000
    338       6.9669      0.00000
    339       7.0023      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.3599      2.00000
      2     -21.8318      2.00000
      3     -21.7600      2.00000
      4     -21.6909      2.00000
      5     -21.6782      2.00000
      6     -21.5508      2.00000
      7     -21.5273      2.00000
      8     -21.4310      2.00000
      9     -21.3640      2.00000
     10     -21.3442      2.00000
     11     -21.3227      2.00000
     12     -21.2769      2.00000
     13     -21.2601      2.00000
     14     -21.2538      2.00000
     15     -21.2476      2.00000
     16     -21.2342      2.00000
     17     -21.1899      2.00000
     18     -21.0084      2.00000
     19     -20.9750      2.00000
     20     -20.9211      2.00000
     21     -20.8505      2.00000
     22     -20.7570      2.00000
     23     -20.7203      2.00000
     24     -20.6695      2.00000
     25     -20.6392      2.00000
     26     -20.6285      2.00000
     27     -20.5665      2.00000
     28     -20.5555      2.00000
     29     -20.5307      2.00000
     30     -20.4914      2.00000
     31     -20.4381      2.00000
     32     -20.3857      2.00000
     33     -20.3326      2.00000
     34     -20.2762      2.00000
     35     -20.2551      2.00000
     36     -20.2349      2.00000
     37     -20.2241      2.00000
     38     -20.1851      2.00000
     39     -20.1513      2.00000
     40     -20.1044      2.00000
     41     -20.0650      2.00000
     42     -20.0345      2.00000
     43     -20.0098      2.00000
     44     -19.9844      2.00000
     45     -19.9518      2.00000
     46     -19.9186      2.00000
     47     -19.9019      2.00000
     48     -19.8912      2.00000
     49     -19.8745      2.00000
     50     -19.8670      2.00000
     51     -19.8618      2.00000
     52     -19.8458      2.00000
     53     -19.8402      2.00000
     54     -19.8281      2.00000
     55     -19.8119      2.00000
     56     -19.7872      2.00000
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    301       5.5522      0.00000
    302       5.6251      0.00000
    303       5.6704      0.00000
    304       5.8087      0.00000
    305       5.8731      0.00000
    306       5.9195      0.00000
    307       6.0160      0.00000
    308       6.0727      0.00000
    309       6.0998      0.00000
    310       6.1702      0.00000
    311       6.2180      0.00000
    312       6.3098      0.00000
    313       6.3206      0.00000
    314       6.3603      0.00000
    315       6.3685      0.00000
    316       6.4057      0.00000
    317       6.4595      0.00000
    318       6.4766      0.00000
    319       6.5310      0.00000
    320       6.5354      0.00000
    321       6.5770      0.00000
    322       6.5841      0.00000
    323       6.6236      0.00000
    324       6.6396      0.00000
    325       6.6952      0.00000
    326       6.7121      0.00000
    327       6.7426      0.00000
    328       6.7847      0.00000
    329       6.8078      0.00000
    330       6.8292      0.00000
    331       6.8538      0.00000
    332       6.8718      0.00000
    333       6.8926      0.00000
    334       6.9036      0.00000
    335       6.9429      0.00000
    336       6.9753      0.00000
    337       6.9875      0.00000
    338       7.0191      0.00000
    339       7.0634      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
 19.205  26.799  -0.002  -0.001  -0.001  -0.003  -0.001  -0.002
 26.799  37.402  -0.003  -0.001  -0.001  -0.005  -0.002  -0.003
 -0.002  -0.003   4.282  -0.000   0.000   7.987  -0.000   0.000
 -0.001  -0.001  -0.000   4.282  -0.000  -0.000   7.986  -0.000
 -0.001  -0.001   0.000  -0.000   4.282   0.000  -0.000   7.987
 -0.003  -0.005   7.987  -0.000   0.000  14.905  -0.001   0.000
 -0.001  -0.002  -0.000   7.986  -0.000  -0.001  14.905  -0.001
 -0.002  -0.003   0.000  -0.000   7.987   0.000  -0.001  14.905
 total augmentation occupancy for first ion, spin component:           1
 13.357  -7.078   0.200   0.012   0.075  -0.082  -0.006  -0.033
 -7.078   3.881  -0.118  -0.007  -0.042   0.047   0.004   0.019
  0.200  -0.118   5.979   0.059  -0.119  -1.968  -0.016   0.046
  0.012  -0.007   0.059   6.441   0.021  -0.016  -2.147  -0.009
  0.075  -0.042  -0.119   0.021   5.976   0.046  -0.009  -1.965
 -0.082   0.047  -1.968  -0.016   0.046   0.667   0.005  -0.018
 -0.006   0.004  -0.016  -2.147  -0.009   0.005   0.736   0.003
 -0.033   0.019   0.046  -0.009  -1.965  -0.018   0.003   0.666


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   483.59719   483.59719   483.59719
  Ewald   57538.87211 57628.91943-69187.81527     1.61372   323.81748  -127.63434
  Hartree 67566.15150 67314.58774-56938.42107    26.60703   376.77794   -80.68317
  E(xc)   -2608.20317 -2606.69566 -2608.08293     0.58761    -0.19198    -0.15379
  Local  ************************118218.70778   -10.35737  -720.78124   177.69037
  n-local  -798.11402  -789.36360  -775.88722    -9.67816    -4.91815     0.22961
  augment   335.36673   330.57051   329.37264     0.46612     1.76505     1.72394
  Kinetic 10527.22669 10454.32217 10432.29077     6.49099    26.79707    23.56823
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -28.0491541    -29.0440207    -46.2381081     15.7299301      3.2661744     -5.2591408
  in kB      -20.2021686    -20.9187130    -33.3026107     11.3293506      2.3524348     -3.7878522
  external PRESSURE =     -24.8078308 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
 -----------------------------------------------------------------------------------------------
   0.453E+01 0.108E+02 0.739E+02   -.409E+01 -.996E+01 -.737E+02   -.442E+00 -.725E+00 -.663E-01   -.746E-04 -.130E-03 -.810E-04
   0.226E+01 0.771E+01 0.232E+03   -.242E+01 -.750E+01 -.231E+03   0.879E-01 -.263E+00 -.340E+00   -.438E-05 -.539E-04 0.123E-03
   0.415E+02 0.544E+02 -.458E+03   -.415E+02 -.555E+02 0.458E+03   -.841E-01 0.118E+01 0.201E+00   -.421E-04 -.152E-03 0.407E-03
   0.230E+01 -.916E+01 0.508E+03   -.263E+01 0.118E+02 -.510E+03   0.320E+00 -.269E+01 0.144E+01   0.348E-04 -.230E-03 0.645E-04
   0.174E+02 -.655E+00 -.756E+02   -.146E+02 0.177E+01 0.763E+02   -.291E+01 -.666E+00 -.125E+01   -.174E-03 -.950E-04 -.148E-03
   0.814E+01 0.276E+00 0.375E+03   -.796E+01 -.101E+00 -.376E+03   -.192E+00 -.162E+00 0.263E+00   -.611E-04 -.852E-04 0.239E-03
   -.102E+02 0.550E+01 -.216E+03   0.385E+01 -.278E+01 0.218E+03   0.628E+01 -.283E+01 -.150E+01   0.564E-04 -.207E-03 0.792E-04
   -.245E+00 0.199E+00 0.750E+02   0.139E+00 -.373E+00 -.748E+02   0.109E-01 -.336E-01 0.592E-02   -.693E-04 0.107E-03 -.575E-04
   -.385E+00 0.570E+01 0.228E+03   0.270E+00 -.534E+01 -.228E+03   0.872E-01 -.354E+00 -.276E+00   0.292E-04 0.391E-04 0.108E-03
   0.154E+02 -.580E+02 -.455E+03   -.161E+02 0.577E+02 0.456E+03   0.107E+01 0.298E+00 -.349E+00   -.555E-05 0.163E-03 0.583E-03
   0.310E+01 -.145E+02 0.509E+03   -.333E+01 0.171E+02 -.511E+03   0.238E+00 -.262E+01 0.158E+01   0.269E-04 0.479E-04 -.436E-04
   0.109E+02 0.333E+01 -.101E+03   -.102E+02 -.364E+01 0.101E+03   -.407E+00 0.180E+00 0.589E+00   -.211E-03 0.587E-04 -.154E-04
   0.662E+01 -.218E+01 0.374E+03   -.655E+01 0.217E+01 -.374E+03   -.745E-01 -.270E-01 0.358E+00   -.559E-04 0.991E-04 0.228E-03
   0.169E+01 0.155E+02 -.272E+03   -.874E+00 -.154E+02 0.274E+03   -.865E+00 0.724E-02 -.119E+01   -.128E-04 0.218E-03 0.833E-04
   -.371E+01 -.184E+01 0.814E+02   0.378E+01 0.137E+01 -.818E+02   -.366E-01 0.412E+00 0.224E+00   0.812E-04 -.130E-03 -.211E-04
   -.643E+01 0.631E+01 0.227E+03   0.644E+01 -.601E+01 -.228E+03   0.758E-01 -.315E+00 0.214E+00   -.824E-05 -.381E-04 0.175E-03
   -.469E+02 0.870E+02 -.489E+03   0.439E+02 -.833E+02 0.487E+03   0.298E+01 -.362E+01 0.248E+01   -.374E-04 -.133E-03 0.240E-03
   -.584E+01 -.436E+01 0.511E+03   0.544E+01 0.715E+01 -.513E+03   0.436E+00 -.281E+01 0.155E+01   0.268E-04 -.230E-03 0.183E-03
   0.160E+01 -.168E+02 -.657E+02   -.229E+01 0.180E+02 0.653E+02   0.413E+00 -.331E+00 0.187E+00   0.155E-03 -.795E-04 -.160E-03
   -.125E+01 0.695E+00 0.381E+03   0.129E+01 -.676E+00 -.381E+03   -.127E-01 0.288E-01 -.360E+00   0.730E-04 -.939E-04 0.253E-03
   -.894E+01 -.227E+02 -.226E+03   0.118E+02 0.225E+02 0.225E+03   -.286E+01 0.169E+00 0.151E+01   -.174E-04 -.218E-03 0.134E-03
   -.276E+01 -.829E+01 0.748E+02   0.257E+01 0.732E+01 -.745E+02   0.122E+00 0.906E+00 -.236E+00   0.828E-04 0.166E-03 -.442E-04
   0.539E-01 0.456E+01 0.233E+03   0.315E+00 -.434E+01 -.233E+03   -.307E+00 -.193E+00 0.221E+00   -.190E-04 0.267E-04 0.169E-03
   -.282E+02 -.757E+02 -.472E+03   0.251E+02 0.775E+02 0.476E+03   0.329E+01 -.194E+01 -.398E+01   0.107E-03 0.224E-03 0.495E-03
   -.659E+01 -.676E+01 0.512E+03   0.605E+01 0.955E+01 -.514E+03   0.574E+00 -.279E+01 0.157E+01   0.350E-04 0.580E-04 0.114E-03
   -.365E+01 0.360E+01 -.103E+03   0.250E+01 -.511E+01 0.102E+03   0.146E+01 0.844E+00 0.241E+01   0.183E-03 0.503E-04 -.390E-04
   -.264E+01 -.642E+01 0.385E+03   0.243E+01 0.606E+01 -.385E+03   0.215E+00 0.373E+00 -.969E-01   0.691E-04 0.130E-03 0.266E-03
   -.236E+02 0.180E+02 -.280E+03   0.209E+02 -.183E+02 0.279E+03   0.270E+01 0.337E+00 0.102E+01   -.262E-04 0.989E-04 0.135E-03
   -.267E+02 0.249E+02 -.552E+03   0.306E+02 -.244E+02 0.549E+03   -.403E+01 -.447E+00 0.252E+01   -.114E-03 -.290E-05 0.517E-03
   -.431E+00 0.673E+02 -.568E+03   -.219E+01 -.659E+02 0.565E+03   0.259E+01 -.185E+01 0.258E+01   0.148E-03 -.290E-03 0.451E-03
   0.847E+02 -.519E+02 -.580E+03   -.732E+02 0.486E+02 0.577E+03   -.129E+02 0.442E+01 0.469E+01   0.468E-04 0.656E-04 0.483E-03
   0.764E+02 -.482E+02 0.903E+03   -.962E+02 0.412E+02 -.928E+03   0.198E+02 0.690E+01 0.256E+02   0.178E-04 0.499E-04 -.798E-04
   0.517E+02 -.259E+02 -.114E+03   -.620E+02 0.380E+02 0.127E+03   0.102E+02 -.121E+02 -.130E+02   -.187E-03 -.744E-04 -.150E-03
   0.108E+03 0.535E+01 0.458E+03   -.132E+03 -.706E+01 -.458E+03   0.240E+02 0.174E+01 -.319E+00   0.520E-05 -.100E-03 0.216E-03
   0.826E+02 0.964E+02 -.345E+03   -.910E+02 -.107E+03 0.326E+03   0.842E+01 0.103E+02 0.189E+02   0.170E-04 -.242E-03 0.326E-03
   -.380E+02 0.794E+02 0.863E+03   0.315E+02 -.108E+03 -.849E+03   0.656E+01 0.291E+02 -.145E+02   -.988E-04 -.396E-03 0.125E-03
   -.626E+02 -.288E+02 0.701E+02   0.810E+02 0.384E+02 -.791E+02   -.184E+02 -.973E+01 0.885E+01   -.180E-03 -.186E-03 -.214E-03
   -.858E+02 0.657E+01 0.448E+03   0.107E+03 -.914E+01 -.448E+03   -.211E+02 0.249E+01 -.130E+00   -.776E-04 -.459E-04 0.309E-03
   0.145E+02 -.292E+02 -.634E+03   -.571E+01 0.168E+02 0.651E+03   -.872E+01 0.127E+02 -.171E+02   0.119E-05 -.347E-04 0.461E-03
   0.168E+02 0.975E+02 0.709E+03   -.204E+02 -.120E+03 -.713E+03   0.370E+01 0.230E+02 0.430E+01   -.118E-03 -.120E-03 0.477E-03
   0.621E+02 -.751E+01 -.949E+02   -.762E+02 0.448E+01 0.793E+02   0.136E+02 0.235E+01 0.168E+02   0.194E-03 -.128E-03 -.153E-03
   0.167E+02 -.936E+02 0.641E+03   -.185E+02 0.115E+03 -.637E+03   0.174E+01 -.212E+02 -.449E+01   -.713E-04 -.165E-03 0.374E-03
   0.457E+02 -.826E+02 -.325E+03   -.510E+02 0.994E+02 0.342E+03   0.523E+01 -.168E+02 -.163E+02   -.126E-03 -.174E-03 -.509E-04
   -.216E+02 0.974E+02 0.160E+03   0.284E+02 -.119E+03 -.151E+03   -.678E+01 0.217E+02 -.906E+01   -.200E-04 -.535E-04 -.110E-03
   0.776E+02 0.873E+02 -.863E+03   -.807E+02 -.712E+02 0.894E+03   0.308E+01 -.161E+02 -.308E+02   0.210E-04 -.128E-03 0.677E-03
   -.255E+02 -.455E+02 0.303E+03   0.321E+02 0.587E+02 -.314E+03   -.655E+01 -.131E+02 0.106E+02   -.688E-04 -.133E-03 0.187E-04
   -.618E+02 0.114E+03 -.941E+03   0.658E+02 -.121E+03 0.964E+03   -.407E+01 0.717E+01 -.223E+02   -.518E-05 -.789E-04 0.619E-03
   0.897E+02 -.469E+02 0.892E+03   -.116E+03 0.424E+02 -.913E+03   0.262E+02 0.446E+01 0.204E+02   0.158E-03 -.783E-04 0.342E-03
   0.728E+02 -.448E+02 -.681E+02   -.882E+02 0.540E+02 0.775E+02   0.152E+02 -.901E+01 -.976E+01   -.135E-03 0.866E-04 -.247E-03
   0.103E+03 -.244E+00 0.456E+03   -.127E+03 -.122E+01 -.455E+03   0.241E+02 0.152E+01 -.502E+00   0.319E-04 0.125E-03 0.254E-03
   -.735E+02 -.938E+00 -.434E+03   0.906E+02 -.133E+02 0.421E+03   -.172E+02 0.140E+02 0.130E+02   0.792E-05 0.376E-03 0.356E-03
   -.460E+02 0.852E+02 0.861E+03   0.402E+02 -.114E+03 -.845E+03   0.583E+01 0.288E+02 -.159E+02   -.637E-04 0.238E-03 0.119E-03
   -.515E+02 -.408E+02 0.600E+02   0.661E+02 0.514E+02 -.709E+02   -.146E+02 -.105E+02 0.109E+02   -.162E-03 0.154E-03 -.143E-03
   -.893E+02 0.384E+01 0.447E+03   0.111E+03 -.556E+01 -.447E+03   -.219E+02 0.169E+01 -.263E+00   -.740E-04 0.275E-04 0.298E-03
   -.683E+02 0.788E+02 -.702E+03   0.885E+02 -.874E+02 0.719E+03   -.202E+02 0.858E+01 -.169E+02   0.692E-04 0.503E-04 0.556E-03
   0.998E+01 0.949E+02 0.694E+03   -.122E+02 -.118E+03 -.696E+03   0.224E+01 0.232E+02 0.241E+01   -.122E-03 0.229E-03 0.467E-03
   0.449E+02 0.284E+02 -.144E+03   -.562E+02 -.325E+02 0.126E+03   0.116E+02 0.420E+01 0.169E+02   0.123E-03 0.140E-03 -.281E-04
   0.183E+02 -.985E+02 0.648E+03   -.199E+02 0.120E+03 -.644E+03   0.162E+01 -.211E+02 -.383E+01   -.101E-03 0.670E-04 0.278E-03
   0.567E+02 0.737E+01 -.403E+03   -.681E+02 -.511E+01 0.420E+03   0.115E+02 -.226E+01 -.171E+02   -.115E-03 0.126E-03 0.694E-04
   -.357E+02 0.768E+02 0.131E+03   0.452E+02 -.960E+02 -.118E+03   -.935E+01 0.192E+02 -.133E+02   -.315E-04 0.132E-03 -.190E-03
   -.411E+02 -.394E+02 0.346E+03   0.519E+02 0.498E+02 -.362E+03   -.109E+02 -.104E+02 0.158E+02   -.786E-04 0.637E-04 0.109E-03
   -.108E+03 -.684E+02 -.936E+03   0.119E+03 0.755E+02 0.959E+03   -.112E+02 -.707E+01 -.230E+02   0.112E-03 0.113E-03 0.885E-03
   0.686E+02 -.478E+02 0.909E+03   -.900E+02 0.411E+02 -.934E+03   0.214E+02 0.664E+01 0.248E+02   -.615E-04 0.698E-04 0.149E-03
   0.535E+02 -.181E+02 -.118E+03   -.667E+02 0.318E+02 0.132E+03   0.132E+02 -.138E+02 -.145E+02   0.209E-03 -.989E-04 -.172E-03
   0.600E+02 0.410E+02 0.545E+03   -.762E+02 -.518E+02 -.557E+03   0.162E+02 0.108E+02 0.121E+02   0.112E-03 -.763E-04 0.348E-03
   -.176E+02 0.110E+03 -.345E+03   0.729E+01 -.124E+03 0.326E+03   0.104E+02 0.144E+02 0.188E+02   0.540E-04 -.266E-03 0.157E-03
   -.576E+02 0.823E+02 0.856E+03   0.543E+02 -.111E+03 -.840E+03   0.331E+01 0.289E+02 -.167E+02   0.113E-03 -.371E-03 0.325E-03
   -.780E+02 -.457E+02 0.117E+03   0.961E+02 0.571E+02 -.130E+03   -.180E+02 -.115E+02 0.135E+02   0.786E-04 -.166E-03 -.167E-03
   -.327E+02 0.437E+02 0.345E+03   0.398E+02 -.561E+02 -.329E+03   -.714E+01 0.123E+02 -.157E+02   0.103E-04 -.674E-04 0.189E-03
   -.720E+02 -.103E+03 -.492E+03   0.814E+02 0.127E+03 0.486E+03   -.938E+01 -.239E+02 0.566E+01   -.130E-03 -.870E-04 0.438E-03
   0.215E-01 0.701E+02 0.696E+03   0.404E+00 -.869E+02 -.700E+03   -.365E+00 0.168E+02 0.360E+01   0.991E-04 -.184E-03 0.360E-03
   0.765E+01 0.619E+02 -.126E+03   -.118E+02 -.778E+02 0.112E+03   0.526E+01 0.156E+02 0.123E+02   -.175E-03 -.178E-03 0.675E-06
   0.550E+01 -.823E+02 0.643E+03   -.831E+01 0.102E+03 -.638E+03   0.277E+01 -.197E+02 -.495E+01   0.118E-03 -.213E-03 0.528E-03
   -.534E+01 -.146E+03 -.321E+03   -.202E+01 0.167E+03 0.335E+03   0.736E+01 -.209E+02 -.139E+02   0.180E-03 -.106E-03 -.425E-04
   -.310E+02 0.590E+02 0.147E+03   0.361E+02 -.741E+02 -.135E+03   -.526E+01 0.152E+02 -.119E+02   0.158E-04 -.767E-04 0.342E-04
   0.151E+02 0.215E+03 -.901E+03   -.210E+02 -.239E+03 0.916E+03   0.595E+01 0.241E+02 -.153E+02   -.807E-04 -.292E-03 0.676E-03
   -.146E+02 -.617E+02 0.290E+03   0.180E+02 0.780E+02 -.299E+03   -.334E+01 -.163E+02 0.899E+01   0.596E-04 -.127E-03 0.288E-04
   0.808E+02 0.114E+03 -.998E+03   -.944E+02 -.115E+03 0.103E+04   0.133E+02 0.154E+01 -.296E+02   0.955E-04 -.340E-03 0.851E-03
   0.707E+02 -.470E+02 0.905E+03   -.928E+02 0.411E+02 -.929E+03   0.222E+02 0.589E+01 0.239E+02   -.780E-04 -.149E-03 0.541E-03
   0.457E+02 -.582E+02 -.112E+03   -.569E+02 0.704E+02 0.127E+03   0.110E+02 -.121E+02 -.154E+02   0.226E-03 0.114E-03 -.283E-03
   0.623E+02 0.448E+02 0.564E+03   -.782E+02 -.567E+02 -.578E+03   0.159E+02 0.120E+02 0.140E+02   0.125E-03 0.142E-03 0.439E-03
   -.116E+02 0.379E+01 -.490E+03   0.129E+02 -.188E+02 0.479E+03   -.125E+01 0.151E+02 0.110E+02   -.136E-05 0.209E-03 0.368E-03
   -.552E+02 0.821E+02 0.857E+03   0.508E+02 -.111E+03 -.840E+03   0.440E+01 0.289E+02 -.166E+02   0.684E-04 0.250E-03 0.396E-03
   -.601E+02 -.361E+02 0.811E+02   0.752E+02 0.481E+02 -.941E+02   -.151E+02 -.119E+02 0.129E+02   0.122E-03 0.147E-03 -.938E-04
   -.508E+02 0.348E+02 0.359E+03   0.614E+02 -.466E+02 -.346E+03   -.106E+02 0.117E+02 -.134E+02   0.184E-04 0.706E-04 0.221E-03
   -.108E+03 0.585E+02 -.648E+03   0.127E+03 -.665E+02 0.655E+03   -.187E+02 0.790E+01 -.767E+01   -.632E-04 -.827E-04 0.411E-03
   0.452E+01 0.491E+02 0.702E+03   -.458E+01 -.641E+02 -.706E+03   0.129E+00 0.150E+02 0.382E+01   0.996E-04 0.228E-03 0.315E-03
   0.454E+02 0.634E+02 -.178E+03   -.590E+02 -.772E+02 0.163E+03   0.128E+02 0.140E+02 0.174E+02   -.920E-04 0.130E-03 -.183E-03
   0.117E+01 -.921E+02 0.655E+03   -.334E+01 0.113E+03 -.651E+03   0.211E+01 -.205E+02 -.396E+01   0.133E-03 0.916E-04 0.421E-03
   0.272E+02 0.176E+02 -.389E+03   -.375E+02 -.111E+02 0.401E+03   0.103E+02 -.649E+01 -.123E+02   0.908E-04 0.116E-03 0.930E-04
   -.359E+02 0.229E+02 0.127E+03   0.457E+02 -.303E+02 -.113E+03   -.975E+01 0.742E+01 -.144E+02   0.276E-05 0.121E-03 -.156E-04
   0.638E+02 -.976E+02 -.637E+03   -.746E+02 0.977E+02 0.614E+03   0.107E+02 0.276E+00 0.225E+02   0.143E-03 0.152E-03 0.645E-03
   -.232E+02 -.526E+02 0.302E+03   0.289E+02 0.657E+02 -.313E+03   -.564E+01 -.131E+02 0.113E+02   0.378E-04 0.936E-04 0.842E-04
   0.462E+02 -.124E+03 -.846E+03   -.403E+02 0.128E+03 0.864E+03   -.554E+01 -.437E+01 -.177E+02   -.140E-03 0.290E-03 0.831E-03
   0.346E+02 0.864E+02 -.945E+03   -.311E+02 -.930E+02 0.964E+03   -.393E+01 0.742E+01 -.199E+02   0.491E-04 -.276E-03 0.808E-03
   0.855E+01 -.767E+01 -.493E+03   -.301E+02 0.318E+02 0.486E+03   0.216E+02 -.241E+02 0.721E+01   0.214E-03 -.303E-03 0.425E-03
   -.752E+02 -.164E+03 -.950E+03   0.102E+03 0.157E+03 0.977E+03   -.267E+02 0.662E+01 -.277E+02   0.121E-03 0.338E-04 0.538E-03
   -.103E+03 0.927E+01 -.927E+03   0.125E+03 0.218E+02 0.938E+03   -.220E+02 -.312E+02 -.108E+02   -.191E-03 -.528E-04 0.101E-02
   0.837E+02 -.148E+03 -.692E+03   -.965E+02 0.171E+03 0.665E+03   0.130E+02 -.229E+02 0.272E+02   -.132E-03 0.204E-03 0.820E-03
   -.568E+02 0.338E+02 -.919E+03   0.401E+02 -.540E+02 0.936E+03   0.168E+02 0.207E+02 -.175E+02   0.705E-04 -.133E-03 0.370E-03
   0.899E+02 -.107E+03 -.779E+03   -.101E+03 0.111E+03 0.778E+03   0.135E+02 -.540E+01 0.264E+01   -.372E-03 0.158E-03 0.439E-03
   -.121E+02 -.496E+02 0.134E+03   0.142E+02 0.564E+02 -.133E+03   -.212E+01 -.687E+01 -.534E+00   0.379E-05 0.872E-05 -.167E-04
   -.437E+02 -.177E+02 0.210E+03   0.475E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.708E+01   -.975E-04 -.116E-03 0.985E-04
   -.197E+02 -.466E+02 0.140E+03   0.228E+02 0.532E+02 -.140E+03   -.307E+01 -.656E+01 0.129E+00   0.179E-04 0.459E-04 0.340E-04
   -.431E+02 -.137E+02 0.210E+03   0.468E+02 0.156E+02 -.218E+03   -.373E+01 -.196E+01 0.721E+01   -.870E-04 0.260E-04 0.754E-04
   -.144E+02 -.493E+02 0.135E+03   0.167E+02 0.560E+02 -.134E+03   -.229E+01 -.675E+01 -.476E+00   0.130E-04 0.913E-05 0.138E-04
   -.409E+02 -.153E+02 0.212E+03   0.442E+02 0.174E+02 -.219E+03   -.327E+01 -.211E+01 0.739E+01   -.234E-04 -.116E-03 0.119E-03
   -.169E+02 -.484E+02 0.136E+03   0.195E+02 0.552E+02 -.135E+03   -.259E+01 -.670E+01 -.326E+00   -.701E-05 0.158E-04 0.683E-04
   -.418E+02 -.148E+02 0.211E+03   0.452E+02 0.168E+02 -.219E+03   -.338E+01 -.199E+01 0.737E+01   -.277E-04 0.300E-04 0.109E-03
   -.308E+02 0.387E+02 -.269E+02   0.364E+02 -.419E+02 0.223E+02   -.554E+01 0.312E+01 0.457E+01   0.610E-04 -.522E-04 0.362E-04
   0.456E+02 0.541E+02 -.955E+02   -.514E+02 -.588E+02 0.922E+02   0.578E+01 0.463E+01 0.339E+01   0.177E-04 0.232E-04 0.108E-03
   0.480E+02 -.752E+02 -.146E+03   -.530E+02 0.819E+02 0.145E+03   0.500E+01 -.660E+01 0.520E+00   0.114E-03 -.149E-03 0.950E-04
   -.257E+02 0.748E+02 -.162E+03   0.281E+02 -.826E+02 0.162E+03   -.239E+01 0.777E+01 -.407E+00   -.565E-05 -.382E-04 0.156E-03
   0.270E+02 -.308E+01 -.199E+03   -.310E+02 0.513E+00 0.206E+03   0.400E+01 0.259E+01 -.666E+01   -.518E-04 0.546E-05 0.195E-03
   -.833E+02 -.258E+02 -.160E+03   0.890E+02 0.283E+02 0.161E+03   -.697E+01 -.244E+01 -.165E+01   -.335E-05 -.180E-04 0.155E-04
   -.240E+02 0.987E+01 -.147E+03   0.227E+02 -.881E+01 0.145E+03   -.219E+01 0.136E+01 -.211E+01   -.605E-04 0.191E-06 -.274E-04
   0.420E+02 -.508E+02 -.131E+03   -.399E+02 0.489E+02 0.132E+03   0.103E+01 -.896E+00 0.513E+00   -.255E-04 0.327E-04 0.132E-03
 -----------------------------------------------------------------------------------------------
   -.868E+02 -.736E+02 0.681E+02   0.206E-12 0.412E-12 -.139E-11   0.868E+02 0.737E+02 -.681E+02   0.132E-03 -.210E-02 0.244E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.22251      1.26131      9.04344        -0.000113      0.071045      0.118257
      3.61639      1.20186      7.19583        -0.069696     -0.054679     -0.038892
      2.95802      0.86289     14.26724        -0.083625      0.006176      0.050578
      0.95336      3.86737      3.50655        -0.008261     -0.026858      0.008958
      0.88511      3.71588     10.83686        -0.120266      0.451689     -0.589320
      3.39957      3.60760      5.35624        -0.011317      0.012270     -0.050481
      3.34271      3.38742     12.57329        -0.017744     -0.104005     -0.142324
      1.23036      6.14443      8.94875        -0.095893     -0.207651      0.243760
      3.67381      6.07690      7.18436        -0.028431      0.000540      0.074521
      3.15503      5.78338     14.43557         0.313967      0.040589      0.367761
      1.08088      8.72505      3.43409         0.003519     -0.009910     -0.010163
      0.83505      8.52989     10.86021         0.312627     -0.122545     -0.051148
      3.47900      8.48857      5.35309        -0.012216     -0.033888     -0.044433
      3.34443      8.18281     12.62731        -0.048655      0.114156     -0.057966
      6.06295      1.68164      9.06016         0.026762     -0.049695     -0.176170
      8.44711      0.95776      7.22042         0.076327     -0.023365     -0.074597
      7.92775      1.18154     14.44545         0.010597      0.093578      0.107381
      5.78885      3.58967      3.47989         0.042573     -0.027934      0.020251
      5.82152      4.13223     10.79981        -0.281177      0.831520     -0.186753
      8.22723      3.38064      5.37634         0.024498      0.047254     -0.053283
      8.14532      3.44016     12.55668        -0.032747     -0.023793      0.010456
      6.13485      6.60862      9.02305        -0.061156     -0.066088      0.138973
      8.50944      5.88563      7.14719         0.061236      0.028744      0.050310
      7.96558      6.40188     15.25826         0.177286     -0.108301      0.057797
      5.86005      8.46696      3.45793         0.043409      0.000847      0.032253
      5.72428      9.00627     10.85230         0.309970     -0.663526      0.604160
      8.32562      8.27961      5.30484         0.004123      0.011625     -0.076717
      8.17308      8.33770     12.76268         0.027693      0.044237     -0.020570
      9.40501      3.77193     15.24579        -0.098454     -0.002445     -0.021468
      5.29833      2.09668     15.23378        -0.027400     -0.388008     -0.279479
      5.70095      4.89942     16.49399        -1.360859      1.080586      1.851942
      0.67119      0.16173      2.42132        -0.010036     -0.013975      0.006148
      0.76780      0.29346     10.27278        -0.127869      0.021108     -0.095007
      2.91128      2.35946      6.28834         0.003544      0.016372      0.018630
      2.94813      1.82333     12.94171         0.012444      0.011867     -0.044465
      1.47831      2.63152      2.52086         0.008291      0.035608     -0.002744
      1.49556      2.70844      9.72226        -0.027547     -0.160079     -0.095235
      4.04844      4.78404      6.27610         0.023375     -0.081344     -0.023737
      3.47748      4.26914     13.93647         0.024874      0.250723      0.244296
      4.50654      3.02370      4.31286         0.035682     -0.021032     -0.005558
      4.34341      3.66693     11.26079        -0.480563     -0.686737      1.273600
      2.14386      4.25717      4.55451        -0.045944      0.022201      0.003138
      1.90658      3.96209     12.03583         0.023567      0.015558      0.014889
      2.57870      0.69806      8.34730         0.033019     -0.003030     -0.034209
      1.47702      0.69873     14.93277         0.013464      0.020711      0.000985
      0.11021      1.42344      7.87481        -0.042898      0.024760     -0.043731
      8.73760      2.24228     15.41927        -0.039112      0.030696     -0.014922
      0.46855      5.08377      2.57039        -0.005334     -0.009627      0.012142
      0.66453      5.14960     10.10374        -0.261627      0.155286     -0.444605
      2.97805      7.24526      6.28421        -0.015717      0.056900     -0.023014
      3.67241      6.70429     13.17133        -0.011821     -0.240183      0.193509
      1.58928      7.44464      2.49881         0.004075     -0.005334      0.005915
      1.37728      7.59736      9.65529        -0.034886      0.113215      0.021105
      4.08337      9.68223      6.28579         0.021298     -0.036090      0.005820
      3.65269      9.19978     13.85980         0.025707     -0.033696     -0.025614
      4.61780      7.90053      4.34818         0.020511      0.002908      0.012412
      4.25961      8.49336     11.33067         0.304521      0.141108     -0.276556
      2.24916      9.12422      4.50229        -0.028680      0.025816      0.012703
      1.79545      8.42973     12.17237         0.039337     -0.002185      0.030541
      2.67365      5.63953      8.39714         0.062529      0.021736     -0.081016
      0.25361      6.27231      7.66067        -0.017910      0.061362     -0.086920
      9.01732      5.25837     15.89512        -0.027863     -0.036812      0.106554
      5.41072      9.63904      2.44869         0.008103     -0.013436     -0.000746
      5.58200      0.79556     10.34351         0.090189     -0.042218      0.228445
      7.93904      1.91280      6.00913        -0.028601      0.032776      0.022779
      7.63474      1.95236     13.02598         0.021921      0.014101     -0.038326
      6.31234      2.32119      2.53686        -0.015859      0.020734     -0.002285
      6.39338      3.17739      9.61049         0.081476     -0.059534      0.173782
      8.53974      4.34863      6.64330        -0.012759     -0.095413     -0.050463
      8.96429      4.17365     13.72910         0.006390      0.025123     -0.062684
      9.47558      3.22251      4.35528         0.059578     -0.028415     -0.015570
      9.19630      3.19497     11.41241         1.130408     -0.325694     -1.799846
      6.95325      3.96298      4.55802        -0.051548      0.015096     -0.001060
      6.85458      4.24794     12.05469        -0.003284      0.016733     -0.014106
      7.36775      0.96360      8.43014        -0.082654      0.024368      0.063496
      6.50881      0.95124     15.25160         0.063876     -0.089850     -0.033048
      4.92637      1.82554      7.91693         0.063652      0.013988      0.069001
      3.84168      1.46414     15.52037        -0.314441     -0.239147     -0.064257
      5.37401      4.77851      2.47698        -0.006134      0.001460     -0.024446
      5.70209      5.65574     10.26315        -0.177873      0.057566     -0.339832
      8.02405      6.79255      5.89061        -0.033155      0.045770     -0.011543
      8.11592      6.99721     13.72421         0.055295      0.079608     -0.163110
      6.35244      7.18407      2.51896         0.010680      0.012796     -0.000194
      6.29235      8.10836      9.62738        -0.002301      0.110498     -0.069611
      8.64195      9.21814      6.59683         0.008771     -0.034990      0.003212
      8.63586      9.53000     13.90555         0.008654     -0.043337     -0.024099
      9.57290      8.14634      4.28435         0.067879     -0.025945     -0.000831
      9.10077      8.08767     11.38626        -0.786109      0.307776      1.732409
      7.05564      8.87635      4.48975        -0.066352      0.043524     -0.018589
      6.73203      8.83822     12.16494        -0.004623     -0.001787     -0.010235
      7.53745      6.07474      8.42896        -0.015553     -0.010576     -0.020327
      6.53870      5.61417     15.32625        -0.117766      0.325988     -0.824466
      5.04257      6.65376      7.83014        -0.003052      0.020359     -0.060561
      3.95549      5.90691     15.89827         0.439381     -0.081596      0.236104
      5.53294      3.28415     16.27754        -0.433998      0.872509      0.043263
      5.28167      2.62817     13.67861         0.029482      0.023234     -0.217846
      8.07935      7.59308     16.36838         0.001785      0.083336      0.060785
      1.17704      3.56679     15.77088         0.134088     -0.032240      0.012618
      1.61083      6.29932     14.66078         0.221193     -0.061188      0.051455
      6.67626      4.73684     17.86323         0.097014      0.595443      0.266999
      4.17888      6.27912     18.23397         2.546107     -1.744873      1.608216
      0.97890      1.10553      2.51757         0.002693     -0.016417     -0.010306
      1.91994      2.91559      1.70414         0.007163     -0.015750      0.000320
      0.90863      5.97807      2.57133         0.009366      0.008180     -0.006596
      2.02044      7.69333      1.66475         0.000218     -0.013758      0.011818
      5.74587      0.83143      2.53578         0.003445     -0.014473     -0.025302
      6.68857      2.58671      1.68167         0.001196     -0.012018      0.006192
      5.74850      5.70069      2.54215         0.013480      0.016843     -0.006582
      6.74205      7.43679      1.66582         0.005317     -0.017703      0.010140
      5.98821      2.22398     13.12770         0.015863     -0.002334     -0.030624
      0.79689      0.14398     14.50305        -0.005314     -0.006924     -0.004161
      7.48382      8.35596     16.27744         0.001461      0.006649      0.037358
      1.44403      2.62476     15.80547         0.022345     -0.000891      0.008184
      1.15452      5.97504     15.46017         0.000946      0.023500      0.015895
      7.59199      5.08283     18.05088        -1.281414      0.005866     -0.657193
      4.99618      5.80039     19.00735        -3.518366      2.409238     -3.538123
      3.48887      6.73081     17.12053         3.176730     -2.802534      0.955845
 -----------------------------------------------------------------------------------
    total drift:                                0.067816      0.037795      0.027279


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -841.4587402607 eV

  energy  without entropy=     -841.4837985094  energy(sigma->0) =     -841.46709301
 


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




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



volume of typ            1:     8.0 %

volume of typ            2:     5.1 %

volume of typ            3:     0.1 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.618   0.980   0.517   2.115
    2        0.619   0.978   0.513   2.110
    3        0.631   0.985   0.502   2.118
    4        0.627   0.982   0.503   2.113
    5        0.624   0.997   0.531   2.152
    6        0.619   0.975   0.509   2.103
    7        0.607   0.930   0.475   2.012
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.628   0.961   0.474   2.064
   11        0.627   0.983   0.505   2.115
   12        0.620   0.983   0.518   2.121
   13        0.619   0.975   0.508   2.102
   14        0.626   0.994   0.523   2.142
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.620   0.952   0.476   2.048
   18        0.629   0.982   0.501   2.112
   19        0.622   0.987   0.519   2.128
   20        0.617   0.981   0.519   2.118
   21        0.637   1.034   0.559   2.230
   22        0.619   0.988   0.526   2.134
   23        0.621   0.989   0.524   2.133
   24        0.619   0.947   0.472   2.037
   25        0.629   0.983   0.500   2.112
   26        0.615   0.966   0.502   2.083
   27        0.617   0.981   0.518   2.116
   28        0.600   0.896   0.436   1.932
   29        0.624   0.957   0.475   2.056
   30        0.632   0.994   0.512   2.138
   31        0.603   0.839   0.382   1.824
   32        1.239   2.973   0.009   4.220
   33        1.232   2.999   0.005   4.236
   34        1.235   2.987   0.006   4.228
   35        1.236   2.979   0.006   4.221
   36        1.238   2.972   0.010   4.220
   37        1.234   2.999   0.006   4.239
   38        1.233   2.996   0.005   4.234
   39        1.237   2.998   0.006   4.241
   40        1.235   2.990   0.006   4.230
   41        1.234   2.977   0.005   4.216
   42        1.234   2.991   0.005   4.230
   43        1.237   3.008   0.006   4.251
   44        1.235   2.991   0.006   4.232
   45        1.239   2.971   0.010   4.219
   46        1.230   3.005   0.005   4.240
   47        1.236   2.958   0.006   4.200
   48        1.239   2.972   0.009   4.220
   49        1.232   3.000   0.005   4.237
   50        1.235   2.988   0.006   4.228
   51        1.237   2.988   0.006   4.231
   52        1.238   2.972   0.010   4.219
   53        1.233   3.003   0.005   4.241
   54        1.233   2.993   0.005   4.231
   55        1.241   2.988   0.007   4.235
   56        1.235   2.991   0.006   4.231
   57        1.232   3.002   0.005   4.240
   58        1.234   2.992   0.005   4.231
   59        1.233   2.994   0.005   4.233
   60        1.236   2.989   0.006   4.231
   61        1.233   3.001   0.005   4.239
   62        1.241   2.952   0.006   4.199
   63        1.239   2.971   0.009   4.219
   64        1.235   2.992   0.006   4.233
   65        1.234   2.997   0.006   4.236
   66        1.242   2.991   0.007   4.240
   67        1.238   2.973   0.010   4.221
   68        1.236   2.988   0.006   4.230
   69        1.233   3.002   0.005   4.240
   70        1.241   2.999   0.007   4.247
   71        1.230   3.006   0.005   4.240
   72        1.233   3.023   0.006   4.261
   73        1.232   2.996   0.005   4.233
   74        1.238   2.998   0.006   4.242
   75        1.232   3.005   0.005   4.241
   76        1.241   2.955   0.007   4.203
   77        1.231   3.005   0.005   4.241
   78        1.244   2.974   0.008   4.225
   79        1.239   2.973   0.009   4.221
   80        1.234   3.001   0.006   4.240
   81        1.235   2.994   0.006   4.235
   82        1.229   2.973   0.005   4.207
   83        1.238   2.973   0.010   4.220
   84        1.234   2.998   0.006   4.237
   85        1.232   2.999   0.005   4.236
   86        1.234   2.950   0.005   4.189
   87        1.229   3.009   0.004   4.242
   88        1.238   2.960   0.006   4.203
   89        1.233   2.995   0.005   4.233
   90        1.229   2.980   0.004   4.214
   91        1.231   3.008   0.005   4.244
   92        1.239   2.995   0.006   4.240
   93        1.231   3.007   0.005   4.242
   94        1.256   2.843   0.005   4.103
   95        1.235   2.995   0.005   4.235
   96        1.246   2.985   0.011   4.241
   97        1.243   2.957   0.011   4.211
   98        1.246   2.958   0.011   4.216
   99        1.245   2.954   0.011   4.210
  100        1.237   2.935   0.008   4.180
  101        1.243   2.762   0.002   4.007
  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   0.157
  115        0.143   0.005   0.000   0.148
  116        0.099   0.002   0.000   0.100
  117        0.075   0.002   0.000   0.077
--------------------------------------------------
tot         108.00  238.91   16.02  362.92
 

 total amount of memory used by VASP MPI-rank0   426139. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12073. 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):     1065.046
                            User time (sec):      870.300
                          System time (sec):      194.746
                         Elapsed time (sec):     1064.956
  
                   Maximum memory used (kb):      943208.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       306987
                          Major page faults:            0
                 Voluntary context switches:        21365