./iterations/neb0_image05_iter32_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)

Status: running
 vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex                        
  
 MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
 com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
 6685
 
 This VASP executable licensed from Materials Design, Inc.
 
 executed on                        Lin64 date 2025.07.01  06:13:17
 running on    3 total cores
 distrk:  each k-point on    3 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    3 groups


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


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

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

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

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

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

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

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

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


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


 ion  position               nearest neighbor table
   1  0.125  0.129  0.386-  46 1.62  37 1.62  44 1.63  33 1.63
   2  0.371  0.123  0.307-  77 1.62  54 1.63  44 1.63  34 1.63
   3  0.303  0.089  0.609-  55 1.63  45 1.64  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 1.60  37 1.62  49 1.63  72 1.63
   6  0.349  0.370  0.229-  42 1.63  38 1.63  40 1.63  34 1.63
   7  0.344  0.348  0.537-  39 1.63  43 1.64  35 1.66  41 1.68
   8  0.126  0.631  0.382-  61 1.62  53 1.62  60 1.63  49 1.63
   9  0.377  0.624  0.307-  93 1.62  38 1.62  50 1.63  60 1.63
  10  0.330  0.592  0.618-  39 1.61  99 1.63  51 1.63  94 1.66
  11  0.111  0.895  0.147-  32 1.61  87 1.62  58 1.63  52 1.67
  12  0.086  0.875  0.464-  53 1.62  33 1.62  88 1.63  59 1.63
  13  0.357  0.871  0.228-  58 1.62  56 1.63  54 1.63  50 1.63
  14  0.344  0.839  0.539-  51 1.62  57 1.62  55 1.62  59 1.63
  15  0.622  0.173  0.387-  75 1.62  77 1.62  68 1.63  64 1.63
  16  0.867  0.098  0.308-  46 1.62  75 1.62  85 1.62  65 1.62
  17  0.812  0.122  0.617-  66 1.64  76 1.65  47 1.65  86 1.67
  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 1.61  70 1.61  66 1.64
  22  0.630  0.678  0.385-  91 1.61  93 1.62  80 1.62  84 1.62
  23  0.873  0.604  0.305-  69 1.62  91 1.62  61 1.62  81 1.62
  24  0.814  0.656  0.652-  92 1.61  97 1.63  82 1.66  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  0.855  0.545-  90 1.64  82 1.65  88 1.68  86 1.72
  29  0.965  0.388  0.651-  98 1.62  70 1.63  62 1.67  47 1.68
  30  0.541  0.222  0.651-  95 1.61  78 1.62  96 1.65  76 1.68
  31  0.569  0.515  0.706-  95 1.64  92 1.65 100 1.68  94 1.76
  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  0.302  0.188  0.552-   3 1.64   7 1.66
  36  0.152  0.270  0.108- 103 0.97   4 1.67
  37  0.153  0.278  0.415-   1 1.62   5 1.62
  38  0.415  0.491  0.268-   9 1.62   6 1.63
  39  0.358  0.439  0.596-  10 1.61   7 1.63
  40  0.462  0.310  0.184-   6 1.63  18 1.63
  41  0.446  0.376  0.481-  19 1.62   7 1.68
  42  0.220  0.437  0.194-   6 1.63   4 1.63
  43  0.196  0.407  0.514-   5 1.60   7 1.64
  44  0.265  0.072  0.356-   1 1.63   2 1.63
  45  0.151  0.072  0.637- 111 0.98   3 1.64
  46  0.011  0.146  0.336-  16 1.62   1 1.62
  47  0.896  0.231  0.658-  17 1.65  29 1.68
  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  0.379  0.688  0.564-  14 1.62  10 1.63
  52  0.163  0.764  0.107- 105 0.97  11 1.67
  53  0.141  0.780  0.412-  12 1.62   8 1.62
  54  0.419  0.994  0.268-   2 1.63  13 1.63
  55  0.375  0.944  0.591-  14 1.62   3 1.63
  56  0.474  0.811  0.186-  13 1.63  25 1.63
  57  0.437  0.872  0.484-  14 1.62  26 1.62
  58  0.231  0.936  0.192-  13 1.62  11 1.63
  59  0.185  0.864  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  0.922  0.539  0.679-  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  0.201  0.556-  21 1.64  17 1.64
  67  0.648  0.238  0.108- 107 0.97  18 1.67
  68  0.656  0.326  0.410-  15 1.63  19 1.63
  69  0.876  0.446  0.284-  23 1.62  20 1.62
  70  0.920  0.429  0.586-  21 1.61  29 1.63
  71  0.972  0.331  0.186-  20 1.62   4 1.62
  72  0.944  0.328  0.487-  21 1.57   5 1.63
  73  0.714  0.407  0.195-  20 1.62  18 1.63
  74  0.704  0.436  0.514-  21 1.61  19 1.63
  75  0.756  0.099  0.360-  15 1.62  16 1.62
  76  0.666  0.102  0.652-  17 1.65  30 1.68
  77  0.506  0.187  0.338-  15 1.62   2 1.62
  78  0.395  0.149  0.662-  30 1.62   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  0.834  0.718  0.586-  28 1.65  24 1.66
  83  0.652  0.737  0.108- 109 0.97  25 1.66
  84  0.646  0.832  0.411-  26 1.62  22 1.62
  85  0.887  0.946  0.282-  16 1.62  27 1.63
  86  0.886  0.979  0.594-  17 1.67  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  0.666  0.583  0.656-  24 1.61  31 1.65
  93  0.517  0.683  0.334-  22 1.62   9 1.62
  94  0.423  0.594  0.677-  10 1.66  31 1.76
  95  0.552  0.351  0.693-  30 1.61  31 1.64
  96  0.541  0.269  0.583- 110 0.98  30 1.65
  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  0.174  0.646  0.628- 114 0.97  10 1.63
 100  0.670  0.500  0.764- 115 0.97  31 1.68
 101  0.442  0.616  0.772- 117 1.04 116 1.04
 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  0.614  0.228  0.560-  96 0.98
 111  0.081  0.014  0.619-  45 0.98
 112  0.769  0.857  0.695-  97 0.97
 113  0.149  0.269  0.675-  98 0.98
 114  0.118  0.614  0.660-  99 0.97
 115  0.765  0.529  0.765- 100 0.97
 116  0.502  0.618  0.808- 101 1.04
 117  0.407  0.647  0.732- 101 1.04
 
  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
     0.303339190  0.088500000  0.608830530
     0.097837850  0.396884080  0.149675610
     0.090833690  0.381338180  0.462566510
     0.348877110  0.370226080  0.228628800
     0.344157050  0.348497440  0.537263850
     0.126263950  0.630565070  0.381973250
     0.377020630  0.623635060  0.306661370
     0.329975950  0.592329190  0.617730470
     0.110924510  0.895398760  0.146582620
     0.085695800  0.875370290  0.463563250
     0.357028540  0.871129810  0.228494140
     0.343523720  0.838675940  0.539152270
     0.622203930  0.172576020  0.386729050
     0.866874770  0.098288940  0.308200490
     0.812097750  0.122175800  0.617025320
     0.594074430  0.368386390  0.148537670
     0.597427490  0.424065810  0.460984870
     0.844310140  0.346934370  0.229486500
     0.836286320  0.353201250  0.536027550
     0.629582630  0.678201850  0.385145050
     0.873272220  0.604005720  0.305074550
     0.813527640  0.656040310  0.651559670
     0.601381020  0.868912000  0.147600060
     0.587447680  0.924258020  0.463225340
     0.854407730  0.849685990  0.226434890
     0.839025740  0.855405500  0.545018150
     0.964916050  0.387705400  0.650766000
     0.541446400  0.221713180  0.650956950
     0.569227800  0.515355340  0.706052950
     0.068880470  0.016597420  0.103352750
     0.078795040  0.030116140  0.438489050
     0.298766660  0.242137380  0.268415090
     0.302308690  0.187795130  0.552373230
     0.151710360  0.270056660  0.107601940
     0.153480100  0.277950270  0.414990090
     0.415466680  0.490956790  0.267892510
     0.358067120  0.438540350  0.595821900
     0.462478430  0.310303500  0.184092420
     0.445737650  0.376314110  0.480661710
     0.220011690  0.436887430  0.194407420
     0.196175810  0.406551620  0.513940590
     0.264636230  0.071637870  0.356300840
     0.150571870  0.071758090  0.637132460
     0.011309780  0.146078830  0.336132900
     0.896023150  0.230894550  0.658382730
     0.048084850  0.521716000  0.109715960
     0.068196260  0.528471950  0.431273550
     0.305619540  0.743536570  0.268238630
     0.379086850  0.688185350  0.564452040
     0.163098530  0.763997970  0.106660480
     0.141341520  0.779670260  0.412131620
     0.419051070  0.993628100  0.268306190
     0.374674530  0.943699540  0.591280370
     0.473896150  0.810783380  0.185600020
     0.437137360  0.871621810  0.483644420
     0.230817350  0.936363140  0.192178080
     0.184639230  0.864382770  0.519564910
     0.274380060  0.578750610  0.358428320
     0.026026410  0.643688400  0.326992240
     0.922142010  0.539023280  0.678921240
     0.555269620  0.989196100  0.104521440
     0.572846940  0.081643320  0.441507980
     0.814734990  0.196299270  0.256496980
     0.784086710  0.200581490  0.555999840
     0.647796590  0.238209030  0.108284560
     0.656113790  0.326076100  0.410219240
     0.876381810  0.446273250  0.283566260
     0.920189680  0.428971390  0.585937060
     0.972420920  0.330706880  0.185903040
     0.943760340  0.327880310  0.487133410
     0.713569880  0.406696550  0.194557140
     0.703670550  0.436304560  0.514500000
     0.756106810  0.098888730  0.359836870
     0.665605920  0.102211680  0.651547520
     0.505562790  0.187344010  0.337930610
     0.394670380  0.148667180  0.662412330
     0.551502030  0.490389150  0.105728730
     0.585170850  0.580413760  0.438077880
     0.823459700  0.697077910  0.251438030
     0.834089880  0.717820700  0.586047430
     0.651912480  0.737256710  0.107520710
     0.645745510  0.832111690  0.410940420
     0.886870190  0.946000990  0.281582690
     0.886116510  0.978655620  0.593651090
     0.982408670  0.836009010  0.182875660
     0.933956330  0.829988440  0.486017190
     0.724076780  0.910925840  0.191642820
     0.691062520  0.907230240  0.519274190
     0.773522520  0.623413830  0.359786520
     0.665504950  0.583168280  0.655508220
     0.517488120  0.682834440  0.334225970
     0.422803840  0.594082780  0.677182210
     0.551805660  0.350935560  0.693276740
     0.541443200  0.268893830  0.583432870
     0.828962470  0.778536130  0.698626360
     0.121261930  0.365978780  0.673021120
     0.173913600  0.645940110  0.628444110
     0.669552410  0.500268630  0.764246080
     0.441866360  0.615735380  0.772062350
     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
     0.614439640  0.227598020  0.560204650
     0.080718430  0.014451720  0.618976050
     0.768790940  0.857257710  0.694920710
     0.148653260  0.269092840  0.674540600
     0.118303460  0.613893050  0.660342240
     0.764997900  0.528509500  0.764802880
     0.502411780  0.618445920  0.808496890
     0.407229880  0.646700160  0.732309520

  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
   0.30333919  0.08850000  0.60883053
   0.09783785  0.39688408  0.14967561
   0.09083369  0.38133818  0.46256651
   0.34887711  0.37022608  0.22862880
   0.34415705  0.34849744  0.53726385
   0.12626395  0.63056507  0.38197325
   0.37702063  0.62363506  0.30666137
   0.32997595  0.59232919  0.61773047
   0.11092451  0.89539876  0.14658262
   0.08569580  0.87537029  0.46356325
   0.35702854  0.87112981  0.22849414
   0.34352372  0.83867594  0.53915227
   0.62220393  0.17257602  0.38672905
   0.86687477  0.09828894  0.30820049
   0.81209775  0.12217580  0.61702532
   0.59407443  0.36838639  0.14853767
   0.59742749  0.42406581  0.46098487
   0.84431014  0.34693437  0.22948650
   0.83628632  0.35320125  0.53602755
   0.62958263  0.67820185  0.38514505
   0.87327222  0.60400572  0.30507455
   0.81352764  0.65604031  0.65155967
   0.60138102  0.86891200  0.14760006
   0.58744768  0.92425802  0.46322534
   0.85440773  0.84968599  0.22643489
   0.83902574  0.85540550  0.54501815
   0.96491605  0.38770540  0.65076600
   0.54144640  0.22171318  0.65095695
   0.56922780  0.51535534  0.70605295
   0.06888047  0.01659742  0.10335275
   0.07879504  0.03011614  0.43848905
   0.29876666  0.24213738  0.26841509
   0.30230869  0.18779513  0.55237323
   0.15171036  0.27005666  0.10760194
   0.15348010  0.27795027  0.41499009
   0.41546668  0.49095679  0.26789251
   0.35806712  0.43854035  0.59582190
   0.46247843  0.31030350  0.18409242
   0.44573765  0.37631411  0.48066171
   0.22001169  0.43688743  0.19440742
   0.19617581  0.40655162  0.51394059
   0.26463623  0.07163787  0.35630084
   0.15057187  0.07175809  0.63713246
   0.01130978  0.14607883  0.33613290
   0.89602315  0.23089455  0.65838273
   0.04808485  0.52171600  0.10971596
   0.06819626  0.52847195  0.43127355
   0.30561954  0.74353657  0.26823863
   0.37908685  0.68818535  0.56445204
   0.16309853  0.76399797  0.10666048
   0.14134152  0.77967026  0.41213162
   0.41905107  0.99362810  0.26830619
   0.37467453  0.94369954  0.59128037
   0.47389615  0.81078338  0.18560002
   0.43713736  0.87162181  0.48364442
   0.23081735  0.93636314  0.19217808
   0.18463923  0.86438277  0.51956491
   0.27438006  0.57875061  0.35842832
   0.02602641  0.64368840  0.32699224
   0.92214201  0.53902328  0.67892124
   0.55526962  0.98919610  0.10452144
   0.57284694  0.08164332  0.44150798
   0.81473499  0.19629927  0.25649698
   0.78408671  0.20058149  0.55599984
   0.64779659  0.23820903  0.10828456
   0.65611379  0.32607610  0.41021924
   0.87638181  0.44627325  0.28356626
   0.92018968  0.42897139  0.58593706
   0.97242092  0.33070688  0.18590304
   0.94376034  0.32788031  0.48713341
   0.71356988  0.40669655  0.19455714
   0.70367055  0.43630456  0.51450000
   0.75610681  0.09888873  0.35983687
   0.66560592  0.10221168  0.65154752
   0.50556279  0.18734401  0.33793061
   0.39467038  0.14866718  0.66241233
   0.55150203  0.49038915  0.10572873
   0.58517085  0.58041376  0.43807788
   0.82345970  0.69707791  0.25143803
   0.83408988  0.71782070  0.58604743
   0.65191248  0.73725671  0.10752071
   0.64574551  0.83211169  0.41094042
   0.88687019  0.94600099  0.28158269
   0.88611651  0.97865562  0.59365109
   0.98240867  0.83600901  0.18287566
   0.93395633  0.82998844  0.48601719
   0.72407678  0.91092584  0.19164282
   0.69106252  0.90723024  0.51927419
   0.77352252  0.62341383  0.35978652
   0.66550495  0.58316828  0.65550822
   0.51748812  0.68283444  0.33422597
   0.42280384  0.59408278  0.67718221
   0.55180566  0.35093556  0.69327674
   0.54144320  0.26889383  0.58343287
   0.82896247  0.77853613  0.69862636
   0.12126193  0.36597878  0.67302112
   0.17391360  0.64594011  0.62844411
   0.66955241  0.50026863  0.76424608
   0.44186636  0.61573538  0.77206235
   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
   0.61443964  0.22759802  0.56020465
   0.08071843  0.01445172  0.61897605
   0.76879094  0.85725771  0.69492071
   0.14865326  0.26909284  0.67454060
   0.11830346  0.61389305  0.66034224
   0.76499790  0.52850950  0.76480288
   0.50241178  0.61844592  0.80849689
   0.40722988  0.64670016  0.73230952
 
 position of ions in cartesian coordinates  (Angst):
   1.22250913  1.26131072  9.04343871
   3.61638795  1.20185624  7.19583206
   2.95583414  0.86237232 14.26348683
   0.95336332  3.86736548  3.50655229
   0.88511254  3.71588125 10.83686017
   3.39957020  3.60760140  5.35624237
   3.35357643  3.39587057 12.58684555
   1.23035633  6.14442782  8.94874707
   3.67380967  6.07689959  7.18436444
   3.21539125  5.77184517 14.47199178
   1.08088392  8.72505205  3.43409071
   0.83504730  8.52988822 10.86021148
   3.47900034  8.48856763  5.35308759
   3.34740506  8.17232674 12.63108685
   6.06295420  1.68163596  9.06016443
   8.44710516  0.95775888  7.22042246
   7.91334035  1.19052009 14.45547175
   5.78885135  3.58967487  3.47989300
   5.82152464  4.13223295 10.79980602
   8.22722818  3.38063952  5.37633629
   8.14904151  3.44170600 12.55788191
   6.13485461  6.60861585  9.02305498
   8.50944396  5.88562502  7.14718893
   7.92727365  6.39266671 15.26453145
   5.86004910  8.46695658  3.45792697
   5.72427818  9.00626591 10.85229503
   8.32562233  8.27961219  5.30484414
   8.17573530  8.33534492 12.76851081
   9.40245076  3.77792548 15.24593760
   5.27602698  2.16044417 15.25041112
   5.54673784  5.02178735 16.54118258
   0.67119334  0.16173057  2.42131515
   0.76780408  0.29346131 10.27278115
   2.91127794  2.35946411  6.28834284
   2.94579261  1.82993584 12.94082327
   1.47831430  2.63151851  2.52086382
   1.49555921  2.70843637  9.72225503
   4.04844028  4.78404007  6.27610000
   3.48912060  4.27327750 13.95872481
   4.50653782  3.02369660  4.31285831
   4.34341030  3.66692511 11.26078873
   2.14386431  4.25717092  4.55451483
   1.91159987  3.96156908 12.04043568
   2.57870011  0.69806233  8.34730206
   1.46722048  0.69923379 14.92653539
   0.11020612  1.42343886  7.87481402
   8.73113630  2.24991038 15.42437992
   0.46855417  5.08376765  2.57039040
   0.66452618  5.14959979 10.10373872
   2.97805460  7.24525827  6.28420879
   3.69394357  6.70589827 13.22380177
   1.58928427  7.44464070  2.49880759
   1.37727700  7.59735651  9.65528771
   4.08336772  9.68223017  6.28579156
   3.65094852  9.19571030 13.85232730
   4.61779573  7.90053271  4.34817788
   4.25960632  8.49336184 11.33066671
   2.24915812  9.12422207  4.50228656
   1.79918374  8.42282231 12.17220045
   2.67364711  5.63953114  8.39714398
   0.25360967  6.27230575  7.66066956
   8.98564683  5.25241533 15.90554956
   5.41072486  9.63904334  2.44869485
   5.58200389  0.79555864 10.34350767
   7.93903846  1.91280290  6.00912917
   7.64039181  1.95453022 13.02578633
   6.31233727  2.32118502  2.53685602
   6.39338273  3.17738986  9.61048508
   8.53974480  4.34862936  6.64329960
   8.96662270  4.18003450 13.72714594
   9.47558062  3.22251366  4.35527693
   9.19630276  3.19497066 11.41240565
   6.95325325  3.96298133  4.55802242
   6.85679101  4.25149125 12.05354136
   7.36774671  0.96360343  8.43014304
   6.48587708  0.99598332 15.26424680
   4.92636561  1.82553998  7.91693019
   3.84579448  1.44866058 15.51878410
   5.37401226  4.77850880  2.47697885
   5.70209202  5.65573741 10.26314839
   8.02405482  6.79255022  5.89060971
   8.12763870  6.99467460 13.72973165
   6.35244382  7.18406530  2.51896079
   6.29235089  8.10836258  9.62738066
   8.64194693  9.21813637  6.59682915
   8.63460283  9.53633353 13.90786777
   9.57290445  8.14633932  4.28435244
   9.10076935  8.08767296 11.38625520
   7.05563585  8.87635288  4.48974666
   6.73393433  8.84034177 12.16538956
   7.53745096  6.07474385  8.42896346
   6.48489319  5.68257833 15.35703682
   5.04256984  6.65375729  7.83013907
   4.11993591  5.78893271 15.86480812
   5.37697093  3.41962840 16.24186562
   5.27599580  2.62018753 13.66847858
   8.07767558  7.58630518 16.36719480
   1.18161505  3.56621435 15.76732343
   1.69466977  6.29424713 14.72298751
   6.52433294  4.87477762 17.90451260
   4.30568721  5.99992258 18.08762968
   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
   5.98729647  2.21778794 13.12429527
   0.78654621  0.14082218 14.50117283
   7.49134493  8.35339345 16.28038002
   1.44852493  2.62212674 15.80292132
   1.15278677  5.98197032 15.47028669
   7.45438434  5.14996569 17.91755714
   4.89566116  6.02633495 18.94120642
   3.96817826  6.30165330 17.15631310
 


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


 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   426141. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12075. 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         1362 (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) : 0.4238745E+04  (-0.2386018E+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  =     46144.26016923
  -Hartree energ DENC   =    -76254.08579633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.18663525
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.00388687
  eigenvalues    EBANDS =     -1924.67934131
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4238.74547011 eV

  energy without entropy =     4238.74158324  energy(sigma->0) =     4238.74417449


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




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



 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.4665025E+04  (-0.4570022E+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  =     46144.26016923
  -Hartree energ DENC   =    -76254.08579633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.18663525
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.00930579
  eigenvalues    EBANDS =     -6589.70947169
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -426.27924135 eV

  energy without entropy =     -426.28854714  energy(sigma->0) =     -426.28234328


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5150380E+03  (-0.5127574E+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  =     46144.26016923
  -Hartree energ DENC   =    -76254.08579633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.18663525
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01289275
  eigenvalues    EBANDS =     -7104.75106099
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -941.31724368 eV

  energy without entropy =     -941.33013644  energy(sigma->0) =     -941.32154127


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.1234768E+02  (-0.1230092E+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  =     46144.26016923
  -Hartree energ DENC   =    -76254.08579633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.18663525
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01294004
  eigenvalues    EBANDS =     -7117.09879150
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -953.66492691 eV

  energy without entropy =     -953.67786695  energy(sigma->0) =     -953.66924025


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.4054354E+00  (-0.4048735E+00)
 number of electron     560.0000100 magnetization 
 augmentation part       51.9184146 magnetization 

 Broyden mixing:
  rms(total) = 0.81150E+01    rms(broyden)= 0.81094E+01
  rms(prec ) = 0.84272E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46144.26016923
  -Hartree energ DENC   =    -76254.08579633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.18663525
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01290262
  eigenvalues    EBANDS =     -7117.50418949
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -954.07036232 eV

  energy without entropy =     -954.08326493  energy(sigma->0) =     -954.07466319


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) : 0.1081578E+03  (-0.4704351E+02)
 number of electron     560.0000086 magnetization 
 augmentation part       42.2744885 magnetization 

 Broyden mixing:
  rms(total) = 0.37517E+01    rms(broyden)= 0.37494E+01
  rms(prec ) = 0.37846E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1334
  1.1334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46144.26016923
  -Hartree energ DENC   =    -77568.78959734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.98121388
  PAW double counting   =     45841.96877085   -45445.37412717
  entropy T*S    EENTRO =         0.01160324
  eigenvalues    EBANDS =     -5754.68778047
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.91257679 eV

  energy without entropy =     -845.92418003  energy(sigma->0) =     -845.91644454


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




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



 eigenvalue-minimisations  :  3543
 total energy-change (2. order) : 0.4494742E+00  (-0.1457930E+01)
 number of electron     560.0000085 magnetization 
 augmentation part       41.5854077 magnetization 

 Broyden mixing:
  rms(total) = 0.14556E+01    rms(broyden)= 0.14554E+01
  rms(prec ) = 0.14839E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2760
  1.2760  1.2760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46144.26016923
  -Hartree energ DENC   =    -77784.86658734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1811.02462017
  PAW double counting   =     65387.67893514   -64990.79197313
  entropy T*S    EENTRO =         0.01160102
  eigenvalues    EBANDS =     -5549.49703864
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.46310255 eV

  energy without entropy =     -845.47470358  energy(sigma->0) =     -845.46696956


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




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



 eigenvalue-minimisations  :  3156
 total energy-change (2. order) : 0.3449408E+00  (-0.9695323E-01)
 number of electron     560.0000085 magnetization 
 augmentation part       41.8007699 magnetization 

 Broyden mixing:
  rms(total) = 0.59525E+00    rms(broyden)= 0.59523E+00
  rms(prec ) = 0.61316E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5596
  1.0863  1.0863  2.5062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46144.26016923
  -Hartree energ DENC   =    -77889.65446987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1814.91198367
  PAW double counting   =     75297.50337057   -74900.67345379
  entropy T*S    EENTRO =         0.01169019
  eigenvalues    EBANDS =     -5448.19462272
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.11816173 eV

  energy without entropy =     -845.12985191  energy(sigma->0) =     -845.12205845


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.6664476E-01  (-0.4273661E-01)
 number of electron     560.0000085 magnetization 
 augmentation part       41.7239317 magnetization 

 Broyden mixing:
  rms(total) = 0.86305E-01    rms(broyden)= 0.86260E-01
  rms(prec ) = 0.98922E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4946
  2.5179  1.0350  1.0350  1.3905

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46144.26016923
  -Hartree energ DENC   =    -78025.20469769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.83324352
  PAW double counting   =     83154.33909391   -82758.09315457
  entropy T*S    EENTRO =         0.01191154
  eigenvalues    EBANDS =     -5317.91525390
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.05151697 eV

  energy without entropy =     -845.06342851  energy(sigma->0) =     -845.05548748


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) : 0.3847637E-02  (-0.6696059E-02)
 number of electron     560.0000085 magnetization 
 augmentation part       41.6849789 magnetization 

 Broyden mixing:
  rms(total) = 0.57434E-01    rms(broyden)= 0.57405E-01
  rms(prec ) = 0.68166E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3927
  2.5566  1.6644  1.0243  1.0243  0.6941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46144.26016923
  -Hartree energ DENC   =    -78051.97927160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.35353882
  PAW double counting   =     82693.68136620   -82297.39463593
  entropy T*S    EENTRO =         0.01211730
  eigenvalues    EBANDS =     -5291.69812434
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.04766933 eV

  energy without entropy =     -845.05978663  energy(sigma->0) =     -845.05170843


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




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



 eigenvalue-minimisations  :  3147
 total energy-change (2. order) : 0.6125757E-02  (-0.7056758E-03)
 number of electron     560.0000085 magnetization 
 augmentation part       41.6969623 magnetization 

 Broyden mixing:
  rms(total) = 0.31520E-01    rms(broyden)= 0.31516E-01
  rms(prec ) = 0.43276E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4774
  2.4969  2.2827  1.0295  1.0295  1.0130  1.0130

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46144.26016923
  -Hartree energ DENC   =    -78067.16340566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.49387111
  PAW double counting   =     82481.44831352   -82085.07652293
  entropy T*S    EENTRO =         0.01244436
  eigenvalues    EBANDS =     -5276.73358420
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.04154357 eV

  energy without entropy =     -845.05398793  energy(sigma->0) =     -845.04569169


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




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



 eigenvalue-minimisations  :  3129
 total energy-change (2. order) : 0.6015559E-02  (-0.6846449E-03)
 number of electron     560.0000085 magnetization 
 augmentation part       41.6973874 magnetization 

 Broyden mixing:
  rms(total) = 0.12509E-01    rms(broyden)= 0.12494E-01
  rms(prec ) = 0.24012E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5110
  2.9613  2.5053  1.1615  1.1615  0.9405  0.9233  0.9233

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46144.26016923
  -Hartree energ DENC   =    -78089.48567374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.64990968
  PAW double counting   =     82163.06897713   -81766.62808034
  entropy T*S    EENTRO =         0.01358038
  eigenvalues    EBANDS =     -5254.63158134
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.03552802 eV

  energy without entropy =     -845.04910839  energy(sigma->0) =     -845.04005481


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) : 0.7766573E-03  (-0.5511494E-03)
 number of electron     560.0000085 magnetization 
 augmentation part       41.7030966 magnetization 

 Broyden mixing:
  rms(total) = 0.15178E-01    rms(broyden)= 0.15157E-01
  rms(prec ) = 0.20648E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4864
  3.0774  2.5285  1.0896  1.0896  1.1900  1.1526  0.9415  0.8219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46144.26016923
  -Hartree energ DENC   =    -78107.93362942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.74166426
  PAW double counting   =     82078.48447825   -81681.99453696
  entropy T*S    EENTRO =         0.01616395
  eigenvalues    EBANDS =     -5236.32623167
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.03475136 eV

  energy without entropy =     -845.05091531  energy(sigma->0) =     -845.04013934


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




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



 eigenvalue-minimisations  :  3084
 total energy-change (2. order) :-0.1790272E-02  (-0.4431673E-03)
 number of electron     560.0000085 magnetization 
 augmentation part       41.7013497 magnetization 

 Broyden mixing:
  rms(total) = 0.15925E-01    rms(broyden)= 0.15831E-01
  rms(prec ) = 0.20802E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3979
  3.0882  2.5412  1.1772  1.1772  1.1346  1.1346  0.9160  0.9160  0.4964

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46144.26016923
  -Hartree energ DENC   =    -78118.47228770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.77430443
  PAW double counting   =     82125.85797664   -81729.37264347
  entropy T*S    EENTRO =         0.02145560
  eigenvalues    EBANDS =     -5225.82268735
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.03654163 eV

  energy without entropy =     -845.05799723  energy(sigma->0) =     -845.04369350


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) :-0.1607346E-03  (-0.1440761E-03)
 number of electron     560.0000085 magnetization 
 augmentation part       41.7014988 magnetization 

 Broyden mixing:
  rms(total) = 0.15439E-01    rms(broyden)= 0.15438E-01
  rms(prec ) = 0.19865E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2865
  3.1219  2.5383  1.0935  1.0935  1.2460  1.1204  0.8667  0.8667  0.5553  0.3624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46144.26016923
  -Hartree energ DENC   =    -78117.58691630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.77316740
  PAW double counting   =     82119.85595224   -81723.37068419
  entropy T*S    EENTRO =         0.01980209
  eigenvalues    EBANDS =     -5226.70536384
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.03670237 eV

  energy without entropy =     -845.05650446  energy(sigma->0) =     -845.04330306


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) :-0.2031413E-03  (-0.1754644E-04)
 number of electron     560.0000085 magnetization 
 augmentation part       41.7012231 magnetization 

 Broyden mixing:
  rms(total) = 0.13937E-01    rms(broyden)= 0.13937E-01
  rms(prec ) = 0.18427E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4252
  3.3982  2.5868  0.8430  1.8727  0.9380  0.9380  1.0975  1.0975  1.0058  1.0058
  0.8937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46144.26016923
  -Hartree energ DENC   =    -78118.85385709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.77999398
  PAW double counting   =     82129.34447465   -81732.85840193
  entropy T*S    EENTRO =         0.01978820
  eigenvalues    EBANDS =     -5225.44624355
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.03690551 eV

  energy without entropy =     -845.05669371  energy(sigma->0) =     -845.04350157


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




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



 eigenvalue-minimisations  :  3021
 total energy-change (2. order) :-0.5158650E-02  (-0.4671119E-03)
 number of electron     560.0000085 magnetization 
 augmentation part       41.6981932 magnetization 

 Broyden mixing:
  rms(total) = 0.19074E-01    rms(broyden)= 0.19060E-01
  rms(prec ) = 0.20738E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5350
  4.4065  2.5835  2.5835  0.9597  0.9336  0.9336  1.0496  1.0496  1.0673  1.0673
  0.8930  0.8930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46144.26016923
  -Hartree energ DENC   =    -78130.37013290
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.82286951
  PAW double counting   =     82256.52503787   -81860.04224462
  entropy T*S    EENTRO =         0.01747264
  eigenvalues    EBANDS =     -5213.97240688
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.04206416 eV

  energy without entropy =     -845.05953679  energy(sigma->0) =     -845.04788837


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




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



 eigenvalue-minimisations  :  3417
 total energy-change (2. order) :-0.3115683E-02  (-0.1671336E-03)
 number of electron     560.0000085 magnetization 
 augmentation part       41.6965242 magnetization 

 Broyden mixing:
  rms(total) = 0.24324E-01    rms(broyden)= 0.24313E-01
  rms(prec ) = 0.25442E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4861
  4.4578  2.5483  2.5483  0.9995  0.9488  0.9488  1.1742  1.1742  1.0463  1.0463
  0.9358  0.9358  0.5555

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46144.26016923
  -Hartree energ DENC   =    -78134.43359890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.83967447
  PAW double counting   =     82313.19264364   -81916.71399684
  entropy T*S    EENTRO =         0.01515204
  eigenvalues    EBANDS =     -5209.92239447
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.04517984 eV

  energy without entropy =     -845.06033188  energy(sigma->0) =     -845.05023052


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




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



 eigenvalue-minimisations  :  3174
 total energy-change (2. order) :-0.8199469E-03  (-0.4045290E-04)
 number of electron     560.0000085 magnetization 
 augmentation part       41.6970837 magnetization 

 Broyden mixing:
  rms(total) = 0.23243E-01    rms(broyden)= 0.23239E-01
  rms(prec ) = 0.24270E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4780
  4.5004  2.5812  2.5812  1.0302  1.0393  1.0393  1.1592  1.1592  1.0485  1.0485
  0.9304  0.9304  0.8221  0.8221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46144.26016923
  -Hartree energ DENC   =    -78133.72843698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.83392633
  PAW double counting   =     82302.19350748   -81905.71349808
  entropy T*S    EENTRO =         0.01390705
  eigenvalues    EBANDS =     -5210.62274582
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.04599979 eV

  energy without entropy =     -845.05990684  energy(sigma->0) =     -845.05063547


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




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



 eigenvalue-minimisations  :  3318
 total energy-change (2. order) :-0.8367315E-03  (-0.3653088E-04)
 number of electron     560.0000085 magnetization 
 augmentation part       41.6968916 magnetization 

 Broyden mixing:
  rms(total) = 0.24755E-01    rms(broyden)= 0.24754E-01
  rms(prec ) = 0.25893E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4007
  4.5982  2.5888  2.5888  1.0106  0.9870  0.9870  1.1558  1.1558  1.0552  1.0552
  0.9238  0.9238  0.8051  0.8051  0.3703

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46144.26016923
  -Hartree energ DENC   =    -78133.15308030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.83314915
  PAW double counting   =     82302.08514810   -81905.60542959
  entropy T*S    EENTRO =         0.01297016
  eigenvalues    EBANDS =     -5211.19693425
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.04683652 eV

  energy without entropy =     -845.05980668  energy(sigma->0) =     -845.05115990


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




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



 eigenvalue-minimisations  :  3093
 total energy-change (2. order) : 0.2253272E-04  (-0.2560352E-04)
 number of electron     560.0000085 magnetization 
 augmentation part       41.6969783 magnetization 

 Broyden mixing:
  rms(total) = 0.26808E-01    rms(broyden)= 0.26808E-01
  rms(prec ) = 0.27943E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3180
  4.6157  2.5940  2.5940  1.0152  0.9967  0.9967  1.1699  1.1699  1.0600  1.0600
  0.9179  0.9179  0.8194  0.8194  0.2521  0.0886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46144.26016923
  -Hartree energ DENC   =    -78133.26338369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.83337357
  PAW double counting   =     82302.37163065   -81905.89193403
  entropy T*S    EENTRO =         0.01305320
  eigenvalues    EBANDS =     -5211.08689391
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.04681398 eV

  energy without entropy =     -845.05986719  energy(sigma->0) =     -845.05116505


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




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



 eigenvalue-minimisations  :  2193
 total energy-change (2. order) :-0.4630320E-03  (-0.1587258E-05)
 number of electron     560.0000085 magnetization 
 augmentation part       41.6969793 magnetization 

 Broyden mixing:
  rms(total) = 0.27428E-01    rms(broyden)= 0.27428E-01
  rms(prec ) = 0.28563E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4749
  5.8412  2.7753  2.5442  1.0400  1.6605  1.3917  0.9555  0.9555  1.1070  1.1070
  0.9999  0.9999  0.8763  0.8763  0.6397  0.6515  0.6515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46144.26016923
  -Hartree energ DENC   =    -78133.16311343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.83085858
  PAW double counting   =     82302.22533105   -81905.74572211
  entropy T*S    EENTRO =         0.01280156
  eigenvalues    EBANDS =     -5211.18477289
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.04727702 eV

  energy without entropy =     -845.06007857  energy(sigma->0) =     -845.05154420


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




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



 eigenvalue-minimisations  :  4200
 total energy-change (2. order) :-0.3160980E-02  (-0.2283058E-03)
 number of electron     560.0000085 magnetization 
 augmentation part       41.6984401 magnetization 

 Broyden mixing:
  rms(total) = 0.40789E-01    rms(broyden)= 0.40787E-01
  rms(prec ) = 0.42309E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4093
  5.9195  2.8264  2.5096  1.0399  1.8503  0.9648  0.9648  1.1346  1.1346  1.1377
  0.9809  0.9809  0.8750  0.8750  0.7091  0.5829  0.5829  0.2988

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46144.26016923
  -Hartree energ DENC   =    -78133.17617685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.81355812
  PAW double counting   =     82307.87798106   -81911.39595922
  entropy T*S    EENTRO =         0.01198859
  eigenvalues    EBANDS =     -5211.15916992
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.05043800 eV

  energy without entropy =     -845.06242659  energy(sigma->0) =     -845.05443419


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




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



 eigenvalue-minimisations  :  3156
 total energy-change (2. order) :-0.2792034E-04  (-0.7540609E-04)
 number of electron     560.0000085 magnetization 
 augmentation part       41.6983629 magnetization 

 Broyden mixing:
  rms(total) = 0.43061E-01    rms(broyden)= 0.43060E-01
  rms(prec ) = 0.44653E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3334
  5.9144  2.8273  2.5099  1.0398  1.8576  0.9648  0.9648  1.1334  1.1334  1.1369
  0.9789  0.9789  0.8812  0.8699  0.7087  0.5843  0.5843  0.2423  0.0231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46144.26016923
  -Hartree energ DENC   =    -78133.14707274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.81357972
  PAW double counting   =     82306.40120900   -81909.91917573
  entropy T*S    EENTRO =         0.01198869
  eigenvalues    EBANDS =     -5211.18833507
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.05046592 eV

  energy without entropy =     -845.06245461  energy(sigma->0) =     -845.05446215


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




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



 eigenvalue-minimisations  :  2841
 total energy-change (2. order) :-0.2255536E-03  (-0.3709932E-05)
 number of electron     560.0000085 magnetization 
 augmentation part       41.6984742 magnetization 

 Broyden mixing:
  rms(total) = 0.45189E-01    rms(broyden)= 0.45188E-01
  rms(prec ) = 0.46805E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3134
  5.8448  2.8350  2.5081  1.0384  1.8098  0.7552  0.9567  0.9567  1.1406  1.1406
  1.1351  0.9665  0.9665  0.8857  0.8857  0.6890  0.6632  0.6632  0.2133  0.2133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46144.26016923
  -Hartree energ DENC   =    -78133.31017112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.81279882
  PAW double counting   =     82309.90677915   -81913.42525831
  entropy T*S    EENTRO =         0.01199551
  eigenvalues    EBANDS =     -5211.02417574
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.05069147 eV

  energy without entropy =     -845.06268698  energy(sigma->0) =     -845.05468997


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




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



 eigenvalue-minimisations  :  2013
 total energy-change (2. order) : 0.5151825E-04  (-0.2635720E-06)
 number of electron     560.0000085 magnetization 
 augmentation part       41.6984424 magnetization 

 Broyden mixing:
  rms(total) = 0.44820E-01    rms(broyden)= 0.44820E-01
  rms(prec ) = 0.46433E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2926
  5.8433  2.8529  2.4867  1.0401  1.7938  0.7919  0.7919  0.9517  0.9517  1.1505
  1.1505  1.1582  0.9491  0.9491  0.9428  0.8536  0.6710  0.6226  0.6226  0.3715
  0.1984

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46144.26016923
  -Hartree energ DENC   =    -78133.30730135
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.81300635
  PAW double counting   =     82309.29071782   -81912.80905607
  entropy T*S    EENTRO =         0.01199894
  eigenvalues    EBANDS =     -5211.02734586
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.05063995 eV

  energy without entropy =     -845.06263889  energy(sigma->0) =     -845.05463960


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




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



 eigenvalue-minimisations  :  3030
 total energy-change (2. order) :-0.8438386E-03  (-0.3182539E-04)
 number of electron     560.0000085 magnetization 
 augmentation part       41.6987005 magnetization 

 Broyden mixing:
  rms(total) = 0.52408E-01    rms(broyden)= 0.52408E-01
  rms(prec ) = 0.54130E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3568
  5.8094  2.8419  2.4881  1.0414  1.4309  1.4309  1.9949  0.9132  0.9132  0.9389
  0.9389  1.1421  1.1421  1.1073  0.9516  0.9516  0.8929  0.8929  0.7415  0.5547
  0.5547  0.1771

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46144.26016923
  -Hartree energ DENC   =    -78133.62867277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.81112200
  PAW double counting   =     82322.52985492   -81926.05035102
  entropy T*S    EENTRO =         0.01198893
  eigenvalues    EBANDS =     -5210.70276606
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.05148379 eV

  energy without entropy =     -845.06347272  energy(sigma->0) =     -845.05548010


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5269485E-02  (-0.5286846E-03)
 number of electron     560.0000085 magnetization 
 augmentation part       41.7005730 magnetization 

 Broyden mixing:
  rms(total) = 0.81359E-01    rms(broyden)= 0.81357E-01
  rms(prec ) = 0.83841E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3435
  5.7239  2.7809  2.5235  1.8733  1.8733  1.0415  1.7962  0.9092  0.9092  0.9392
  0.9392  1.2367  1.1350  1.1350  0.9649  0.9649  0.8770  0.8770  0.7085  0.5302
  0.5302  0.4522  0.1785

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46144.26016923
  -Hartree energ DENC   =    -78133.21017020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.79971425
  PAW double counting   =     82372.75878390   -81976.28684324
  entropy T*S    EENTRO =         0.01173212
  eigenvalues    EBANDS =     -5211.10731032
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.05675328 eV

  energy without entropy =     -845.06848540  energy(sigma->0) =     -845.06066398


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




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



 eigenvalue-minimisations  :  3129
 total energy-change (2. order) :-0.3469135E-02  (-0.3154737E-03)
 number of electron     560.0000085 magnetization 
 augmentation part       41.7005786 magnetization 

 Broyden mixing:
  rms(total) = 0.10030E+00    rms(broyden)= 0.10030E+00
  rms(prec ) = 0.10326E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3454
  5.7345  2.2314  2.2314  2.7165  2.6027  1.0416  1.5479  1.5479  0.8901  0.8901
  0.9496  0.9496  1.0911  1.0911  0.9591  0.9591  0.8948  0.8948  0.5927  0.5927
  0.6834  0.5096  0.5096  0.1780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46144.26016923
  -Hartree energ DENC   =    -78132.99592828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.79717628
  PAW double counting   =     82404.21233498   -82007.74557494
  entropy T*S    EENTRO =         0.01167040
  eigenvalues    EBANDS =     -5211.31724107
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.06022241 eV

  energy without entropy =     -845.07189281  energy(sigma->0) =     -845.06411254


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) :-0.3470203E-02  (-0.1268127E-03)
 number of electron     560.0000085 magnetization 
 augmentation part       41.7018156 magnetization 

 Broyden mixing:
  rms(total) = 0.11487E+00    rms(broyden)= 0.11487E+00
  rms(prec ) = 0.11820E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3092
  5.8841  2.7265  2.5846  1.8913  1.8913  1.0412  0.7725  0.9177  0.9177  1.5388
  1.5388  0.9523  0.9523  1.0986  1.0986  0.9733  0.9733  0.8834  0.8834  0.6254
  0.6254  0.6868  0.5468  0.5468  0.1781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46144.26016923
  -Hartree energ DENC   =    -78133.06396800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.79036918
  PAW double counting   =     82433.86871157   -82037.40478272
  entropy T*S    EENTRO =         0.01164524
  eigenvalues    EBANDS =     -5211.24300812
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.06369261 eV

  energy without entropy =     -845.07533786  energy(sigma->0) =     -845.06757436


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




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



 eigenvalue-minimisations  :  3669
 total energy-change (2. order) : 0.1636123E-02  (-0.2290485E-04)
 number of electron     560.0000085 magnetization 
 augmentation part       41.7013211 magnetization 

 Broyden mixing:
  rms(total) = 0.10983E+00    rms(broyden)= 0.10983E+00
  rms(prec ) = 0.11300E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3015
  5.9701  2.7479  2.5861  1.6668  1.0420  1.6893  1.6893  1.5725  1.5725  0.9240
  0.9240  0.9601  0.9601  1.0910  1.0910  0.9697  0.9697  0.8942  0.8942  0.6570
  0.6570  0.6817  0.5201  0.5201  0.4112  0.1781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46144.26016923
  -Hartree energ DENC   =    -78133.19163019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.79181411
  PAW double counting   =     82421.12587239   -82024.66045163
  entropy T*S    EENTRO =         0.01166117
  eigenvalues    EBANDS =     -5211.11666255
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.06205649 eV

  energy without entropy =     -845.07371766  energy(sigma->0) =     -845.06594355


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




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



 eigenvalue-minimisations  :  3138
 total energy-change (2. order) : 0.3162313E-02  (-0.1149701E-03)
 number of electron     560.0000085 magnetization 
 augmentation part       41.7009666 magnetization 

 Broyden mixing:
  rms(total) = 0.96785E-01    rms(broyden)= 0.96784E-01
  rms(prec ) = 0.99568E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4381
  6.2011  4.9729  2.7617  2.6319  1.0418  2.1468  2.1468  0.9245  0.9245  1.2721
  1.2721  0.8392  0.8392  0.8357  0.8357  1.0886  1.0886  0.9510  0.9510  0.6347
  0.6347  0.8603  0.7520  0.7520  0.7066  0.5848  0.1781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46144.26016923
  -Hartree energ DENC   =    -78133.57574518
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.79280674
  PAW double counting   =     82394.91189424   -81998.44326749
  entropy T*S    EENTRO =         0.01172117
  eigenvalues    EBANDS =     -5210.73364388
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.05889418 eV

  energy without entropy =     -845.07061535  energy(sigma->0) =     -845.06280123


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




----------------------------------------- Iteration    1(  33)  ---------------------------------------



 eigenvalue-minimisations  :  3084
 total energy-change (2. order) : 0.6917223E-02  (-0.9383443E-03)
 number of electron     560.0000085 magnetization 
 augmentation part       41.6992758 magnetization 

 Broyden mixing:
  rms(total) = 0.57209E-01    rms(broyden)= 0.57203E-01
  rms(prec ) = 0.58921E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4924
  6.4508  6.2010  2.8434  2.5470  2.5470  2.5873  1.0418  0.9244  0.9244  0.8888
  0.8888  1.2027  1.2027  0.8440  0.8440  1.0774  1.0774  0.7176  0.7176  0.9376
  0.9376  0.8384  0.7989  0.7165  0.6341  0.6341  0.5828  0.1781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46144.26016923
  -Hartree energ DENC   =    -78134.23213951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.80016327
  PAW double counting   =     82313.89738630   -81917.42268864
  entropy T*S    EENTRO =         0.01217941
  eigenvalues    EBANDS =     -5210.08421801
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.05197695 eV

  energy without entropy =     -845.06415636  energy(sigma->0) =     -845.05603676


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




----------------------------------------- Iteration    1(  34)  ---------------------------------------



 eigenvalue-minimisations  :  3075
 total energy-change (2. order) : 0.1886247E-02  (-0.4644379E-03)
 number of electron     560.0000085 magnetization 
 augmentation part       41.6989487 magnetization 

 Broyden mixing:
  rms(total) = 0.33140E-01    rms(broyden)= 0.33137E-01
  rms(prec ) = 0.34388E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5197
  7.8503  6.5381  2.8695  2.5875  2.4155  2.4155  1.0418  0.9248  0.9248  0.9278
  0.9278  1.2397  1.2397  0.8720  0.8720  1.0793  1.0793  0.8622  0.8622  0.8722
  0.8714  0.8714  0.6947  0.6947  0.6272  0.6272  0.5530  0.5530  0.1781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46144.26016923
  -Hartree energ DENC   =    -78134.67222570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.80485595
  PAW double counting   =     82273.55036064   -81877.07522300
  entropy T*S    EENTRO =         0.01277173
  eigenvalues    EBANDS =     -5209.64797054
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.05009071 eV

  energy without entropy =     -845.06286244  energy(sigma->0) =     -845.05434795


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




----------------------------------------- Iteration    1(  35)  ---------------------------------------



 eigenvalue-minimisations  :  3435
 total energy-change (2. order) : 0.1288915E-02  (-0.2056348E-03)
 number of electron     560.0000085 magnetization 
 augmentation part       41.6982985 magnetization 

 Broyden mixing:
  rms(total) = 0.16527E-01    rms(broyden)= 0.16521E-01
  rms(prec ) = 0.17540E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5536
  8.5295  6.7086  2.8150  2.8150  2.8633  2.4893  1.0418  0.9258  0.9258  0.9399
  0.9399  1.1814  1.1814  0.9648  0.9648  1.0989  1.0989  0.7586  0.7586  0.8659
  0.8659  0.7303  0.7303  0.8393  0.7952  0.7467  0.7467  0.5546  0.5546  0.1781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46144.26016923
  -Hartree energ DENC   =    -78135.21410259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.80737966
  PAW double counting   =     82234.67204829   -81838.19526044
  entropy T*S    EENTRO =         0.01390118
  eigenvalues    EBANDS =     -5209.11010811
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.04880179 eV

  energy without entropy =     -845.06270297  energy(sigma->0) =     -845.05343552


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




----------------------------------------- Iteration    1(  36)  ---------------------------------------



 eigenvalue-minimisations  :  3390
 total energy-change (2. order) : 0.3570928E-03  (-0.6323919E-04)
 number of electron     560.0000085 magnetization 
 augmentation part       41.6985830 magnetization 

 Broyden mixing:
  rms(total) = 0.13642E-01    rms(broyden)= 0.13638E-01
  rms(prec ) = 0.14741E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5545
  9.0714  6.8897  2.8225  2.8225  2.8520  2.5071  1.0418  0.9264  0.9264  1.0988
  1.0988  0.9275  0.9275  1.1777  1.1777  1.1065  1.1065  0.7709  0.7709  0.9332
  0.9332  0.8679  0.8104  0.8104  0.7032  0.7032  0.6236  0.5560  0.5560  0.4906
  0.1781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46144.26016923
  -Hartree energ DENC   =    -78136.26717208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.80924116
  PAW double counting   =     82225.60096191   -81829.12697655
  entropy T*S    EENTRO =         0.01524797
  eigenvalues    EBANDS =     -5208.05708733
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.04844470 eV

  energy without entropy =     -845.06369267  energy(sigma->0) =     -845.05352736


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




----------------------------------------- Iteration    1(  37)  ---------------------------------------



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.3270100E-03  (-0.4902262E-04)
 number of electron     560.0000085 magnetization 
 augmentation part       41.6984716 magnetization 

 Broyden mixing:
  rms(total) = 0.12183E-01    rms(broyden)= 0.12176E-01
  rms(prec ) = 0.13488E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5182
  9.2774  6.8925  2.8645  2.7607  2.7607  2.5097  1.0418  0.9267  0.9267  1.1293
  1.1293  0.9266  0.9266  1.1706  1.1706  1.1139  1.1139  0.7762  0.7762  0.9435
  0.9435  0.8644  0.8143  0.8143  0.6896  0.6896  0.6027  0.5387  0.5387  0.5075
  0.1781  0.2630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46144.26016923
  -Hartree energ DENC   =    -78136.90455086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.80962191
  PAW double counting   =     82216.37155467   -81819.89865689
  entropy T*S    EENTRO =         0.01659586
  eigenvalues    EBANDS =     -5207.42002261
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.04811769 eV

  energy without entropy =     -845.06471355  energy(sigma->0) =     -845.05364964


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




----------------------------------------- Iteration    1(  38)  ---------------------------------------



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.7311555E-04  (-0.1214716E-04)
 number of electron     560.0000085 magnetization 
 augmentation part       41.6985173 magnetization 

 Broyden mixing:
  rms(total) = 0.12329E-01    rms(broyden)= 0.12328E-01
  rms(prec ) = 0.13680E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4803
  9.0008  6.9051  2.8351  2.8351  2.8207  2.5196  1.0418  0.9265  0.9265  1.1193
  1.1193  0.9211  0.9211  0.3111  1.1595  1.1595  1.1122  1.1122  0.7747  0.7747
  0.9409  0.9409  0.7087  0.7087  0.8446  0.8096  0.8096  0.5483  0.5483  0.6059
  0.5309  0.1781  0.3807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46144.26016923
  -Hartree energ DENC   =    -78137.05918119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.81005684
  PAW double counting   =     82215.53931198   -81819.06646444
  entropy T*S    EENTRO =         0.01689360
  eigenvalues    EBANDS =     -5207.26600159
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.04804457 eV

  energy without entropy =     -845.06493817  energy(sigma->0) =     -845.05367577


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




----------------------------------------- Iteration    1(  39)  ---------------------------------------



 eigenvalue-minimisations  :  2940
 total energy-change (2. order) :-0.2475757E-03  (-0.6570289E-05)
 number of electron     560.0000085 magnetization 
 augmentation part       41.6985490 magnetization 

 Broyden mixing:
  rms(total) = 0.12034E-01    rms(broyden)= 0.12033E-01
  rms(prec ) = 0.13213E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4625
  8.5447  6.9034  2.9616  2.9616  2.7324  2.5617  1.0418  0.9071  0.9265  0.9265
  1.1590  1.1590  0.9170  0.9170  1.1568  1.1568  1.1037  1.1037  0.7745  0.7745
  0.9201  0.9201  0.7066  0.7066  0.8480  0.8480  0.7691  0.6644  0.5205  0.5205
  0.5250  0.5250  0.1781  0.3819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46144.26016923
  -Hartree energ DENC   =    -78136.69707501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.80914017
  PAW double counting   =     82222.50918912   -81826.03668465
  entropy T*S    EENTRO =         0.01592235
  eigenvalues    EBANDS =     -5207.62612435
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.04829215 eV

  energy without entropy =     -845.06421450  energy(sigma->0) =     -845.05359960


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




----------------------------------------- Iteration    1(  40)  ---------------------------------------



 eigenvalue-minimisations  :  3174
 total energy-change (2. order) :-0.4372120E-03  (-0.4833502E-04)
 number of electron     560.0000085 magnetization 
 augmentation part       41.6989359 magnetization 

 Broyden mixing:
  rms(total) = 0.15597E-01    rms(broyden)= 0.15593E-01
  rms(prec ) = 0.16663E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4624
  7.8957  7.2114  1.9054  2.8577  2.8577  2.4360  2.4360  1.0418  0.9265  0.9265
  1.2236  1.2236  1.3676  1.3676  0.9205  0.9205  1.0954  1.0954  0.9607  0.9607
  0.7863  0.7863  0.8651  0.8651  0.6723  0.6723  0.7787  0.6512  0.6512  0.5685
  0.5685  0.5483  0.5483  0.1781  0.4154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46144.26016923
  -Hartree energ DENC   =    -78136.23289550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.80723348
  PAW double counting   =     82235.70012432   -81839.22803317
  entropy T*S    EENTRO =         0.01473888
  eigenvalues    EBANDS =     -5208.08723759
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.04872936 eV

  energy without entropy =     -845.06346824  energy(sigma->0) =     -845.05364232


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




----------------------------------------- Iteration    1(  41)  ---------------------------------------



 eigenvalue-minimisations  :  3039
 total energy-change (2. order) :-0.9482402E-04  (-0.1054538E-04)
 number of electron     560.0000085 magnetization 
 augmentation part       41.6987281 magnetization 

 Broyden mixing:
  rms(total) = 0.12118E-01    rms(broyden)= 0.12116E-01
  rms(prec ) = 0.13145E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4642
  7.2128  4.9680  4.4917  3.3600  3.0212  2.6209  2.6209  1.0418  1.5006  1.5006
  0.9265  0.9265  0.9206  0.9206  1.1331  1.1331  1.0725  1.0725  0.8203  0.8203
  0.7372  0.7372  0.8101  0.8101  0.8647  0.8647  0.8297  0.7151  0.7151  0.7183
  0.5999  0.5999  0.5209  0.5209  0.1781  0.4038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46144.26016923
  -Hartree energ DENC   =    -78135.42312896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.80591039
  PAW double counting   =     82226.36339323   -81829.89015129
  entropy T*S    EENTRO =         0.01399154
  eigenvalues    EBANDS =     -5208.89617932
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.04882419 eV

  energy without entropy =     -845.06281573  energy(sigma->0) =     -845.05348803


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




----------------------------------------- Iteration    1(  42)  ---------------------------------------



 eigenvalue-minimisations  :  4524
 total energy-change (2. order) :-0.5926658E-03  (-0.4579186E-04)
 number of electron     560.0000085 magnetization 
 augmentation part       41.6985937 magnetization 

 Broyden mixing:
  rms(total) = 0.12404E-01    rms(broyden)= 0.12399E-01
  rms(prec ) = 0.13579E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4248
  7.2137  5.0576  4.4029  3.3587  3.0225  2.6195  2.6195  1.0418  1.4998  1.4998
  0.9265  0.9265  0.9206  0.9206  1.1336  1.1336  1.0724  1.0724  0.8202  0.8202
  0.7371  0.7371  0.8113  0.8113  0.8655  0.8655  0.8303  0.7140  0.7140  0.7173
  0.0066  0.6001  0.6001  0.5212  0.5212  0.1781  0.4038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46144.26016923
  -Hartree energ DENC   =    -78133.62471878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.80328405
  PAW double counting   =     82228.44469686   -81831.97000024
  entropy T*S    EENTRO =         0.01260327
  eigenvalues    EBANDS =     -5210.69262223
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.04941685 eV

  energy without entropy =     -845.06202012  energy(sigma->0) =     -845.05361794


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




----------------------------------------- Iteration    1(  43)  ---------------------------------------



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) :-0.3164290E-04  (-0.3092714E-04)
 number of electron     560.0000085 magnetization 
 augmentation part       41.6987814 magnetization 

 Broyden mixing:
  rms(total) = 0.13991E-01    rms(broyden)= 0.13991E-01
  rms(prec ) = 0.15215E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3959
  7.1910  4.7758  4.7758  3.5985  2.8460  2.6330  2.6330  1.0418  1.5136  1.5136
  0.9265  0.9265  0.9190  0.9190  1.1342  1.1342  1.0714  1.0714  0.8224  0.8224
  0.7346  0.7346  0.7846  0.7846  0.8494  0.8494  0.7267  0.7267  0.0608  0.7783
  0.7436  0.6066  0.6066  0.5174  0.5174  0.1713  0.1781  0.4042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46144.26016923
  -Hartree energ DENC   =    -78133.69691367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.80329629
  PAW double counting   =     82228.18700018   -81831.71244008
  entropy T*S    EENTRO =         0.01264267
  eigenvalues    EBANDS =     -5210.62037410
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.04944849 eV

  energy without entropy =     -845.06209116  energy(sigma->0) =     -845.05366272


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




----------------------------------------- Iteration    1(  44)  ---------------------------------------



 eigenvalue-minimisations  :  2094
 total energy-change (2. order) :-0.6815625E-04  (-0.6597574E-06)
 number of electron     560.0000085 magnetization 
 augmentation part       41.6987901 magnetization 

 Broyden mixing:
  rms(total) = 0.14459E-01    rms(broyden)= 0.14459E-01
  rms(prec ) = 0.15689E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3799
  7.1878  4.8827  4.8827  3.6014  2.8909  2.6273  2.6273  1.0418  1.5118  1.5118
  0.9265  0.9265  0.9188  0.9188  1.1333  1.1333  1.0709  1.0709  0.8256  0.8256
  0.7276  0.7276  0.8594  0.8594  0.7840  0.7840  0.8042  0.7199  0.7199  0.1013
  0.7284  0.3316  0.3316  0.5979  0.5979  0.5223  0.5223  0.1781  0.4023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46144.26016923
  -Hartree energ DENC   =    -78133.59284181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.80292947
  PAW double counting   =     82230.21730562   -81833.74244580
  entropy T*S    EENTRO =         0.01258027
  eigenvalues    EBANDS =     -5210.72438463
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.04951665 eV

  energy without entropy =     -845.06209692  energy(sigma->0) =     -845.05371007


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




----------------------------------------- Iteration    1(  45)  ---------------------------------------



 eigenvalue-minimisations  :  2193
 total energy-change (2. order) :-0.6335053E-04  (-0.1299671E-05)
 number of electron     560.0000085 magnetization 
 augmentation part       41.6988136 magnetization 

 Broyden mixing:
  rms(total) = 0.14989E-01    rms(broyden)= 0.14989E-01
  rms(prec ) = 0.16252E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3605
  7.1752  4.9461  4.9461  3.5782  2.8772  2.6398  2.6398  1.0418  1.4918  1.4918
  0.9265  0.9265  0.9203  0.9203  1.1380  1.1380  1.0706  1.0706  0.8188  0.8188
  0.7287  0.7287  0.4273  0.4273  0.8043  0.8043  0.8604  0.8604  0.7077  0.7077
  0.7472  0.7472  0.1110  0.6104  0.6104  0.5204  0.5204  0.1781  0.3348  0.4068

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46144.26016923
  -Hartree energ DENC   =    -78133.46505343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.80283939
  PAW double counting   =     82231.29582834   -81834.82067838
  entropy T*S    EENTRO =         0.01251187
  eigenvalues    EBANDS =     -5210.85236801
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.04958000 eV

  energy without entropy =     -845.06209187  energy(sigma->0) =     -845.05375062


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




----------------------------------------- Iteration    1(  46)  ---------------------------------------



 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.7986528E-06  (-0.4237277E-06)
 number of electron     560.0000085 magnetization 
 augmentation part       41.6988136 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46144.26016923
  -Hartree energ DENC   =    -78133.45591573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.80283966
  PAW double counting   =     82231.15645177   -81834.68128042
  entropy T*S    EENTRO =         0.01250942
  eigenvalues    EBANDS =     -5210.86152572
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.04958080 eV

  energy without entropy =     -845.06209022  energy(sigma->0) =     -845.05375061


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




 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 -90.1928       2 -90.2368       3 -90.0251       4 -89.9936       5 -89.9381
       6 -90.2114       7 -90.2155       8 -90.0930       9 -90.1863      10 -89.9052
      11 -89.9719      12 -90.2752      13 -90.2010      14 -90.1227      15 -90.3337
      16 -90.2171      17 -90.9768      18 -90.0086      19 -90.2222      20 -90.1820
      21 -90.2524      22 -90.1306      23 -90.1178      24 -90.3266      25 -89.9923
      26 -90.4097      27 -90.1795      28 -91.0391      29 -90.5965      30 -90.3179
      31 -90.5077      32 -75.5049      33 -76.1699      34 -76.1154      35 -75.8236
      36 -76.5202      37 -75.9921      38 -76.1115      39 -75.6845      40 -76.0765
      41 -76.0743      42 -76.0836      43 -75.5581      44 -76.1060      45 -76.0899
      46 -76.1129      47 -76.4733      48 -75.5308      49 -75.8905      50 -76.0716
      51 -75.9608      52 -76.5016      53 -76.0969      54 -76.1246      55 -75.9978
      56 -76.0678      57 -76.1508      58 -76.0669      59 -76.1863      60 -76.0455
      61 -76.0090      62 -76.2947      63 -75.5374      64 -76.3544      65 -76.0992
      66 -76.6920      67 -76.5699      68 -76.2903      69 -76.0800      70 -76.3990
      71 -76.0847      72 -76.2073      73 -76.0692      74 -76.3405      75 -76.1771
      76 -76.4854      77 -76.2018      78 -76.0429      79 -75.5622      80 -75.9742
      81 -76.0628      82 -76.3233      83 -76.5662      84 -76.1057      85 -76.1211
      86 -76.7170      87 -76.0657      88 -76.3620      89 -76.0552      90 -76.2674
      91 -76.0948      92 -75.8171      93 -76.1113      94 -76.0380      95 -76.0682
      96 -76.2148      97 -76.0587      98 -76.1568      99 -75.8539     100 -75.4118
     101 -75.7997     102 -38.9952     103 -40.7427     104 -39.0339     105 -40.7165
     106 -39.0095     107 -40.7837     108 -39.0423     109 -40.7825     110 -40.2001
     111 -40.0907     112 -40.3994     113 -40.0041     114 -39.9321     115 -39.8160
     116 -39.6325     117 -39.3387
 
 
 
 E-fermi :  -1.8035     XC(G=0):  -6.1405     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1809      2.00000
      2     -21.7653      2.00000
      3     -21.6056      2.00000
      4     -21.5659      2.00000
      5     -21.4950      2.00000
      6     -21.4210      2.00000
      7     -21.4135      2.00000
      8     -21.3854      2.00000
      9     -21.3814      2.00000
     10     -21.3750      2.00000
     11     -21.3728      2.00000
     12     -21.2915      2.00000
     13     -21.1829      2.00000
     14     -21.1672      2.00000
     15     -21.0396      2.00000
     16     -20.9654      2.00000
     17     -20.9291      2.00000
     18     -20.9071      2.00000
     19     -20.8946      2.00000
     20     -20.8674      2.00000
     21     -20.8584      2.00000
     22     -20.8230      2.00000
     23     -20.7683      2.00000
     24     -20.7052      2.00000
     25     -20.5668      2.00000
     26     -20.4771      2.00000
     27     -20.4513      2.00000
     28     -20.4169      2.00000
     29     -20.3869      2.00000
     30     -20.3785      2.00000
     31     -20.3731      2.00000
     32     -20.3434      2.00000
     33     -20.2310      2.00000
     34     -20.1837      2.00000
     35     -20.1738      2.00000
     36     -20.1500      2.00000
     37     -20.1004      2.00000
     38     -20.0746      2.00000
     39     -20.0512      2.00000
     40     -20.0283      2.00000
     41     -19.9760      2.00000
     42     -19.9492      2.00000
     43     -19.9251      2.00000
     44     -19.8813      2.00000
     45     -19.8642      2.00000
     46     -19.8516      2.00000
     47     -19.8307      2.00000
     48     -19.8228      2.00000
     49     -19.8064      2.00000
     50     -19.8004      2.00000
     51     -19.7913      2.00000
     52     -19.7807      2.00000
     53     -19.7778      2.00000
     54     -19.7576      2.00000
     55     -19.7449      2.00000
     56     -19.7304      2.00000
     57     -19.7199      2.00000
     58     -19.7147      2.00000
     59     -19.7020      2.00000
     60     -19.6928      2.00000
     61     -19.6856      2.00000
     62     -19.6784      2.00000
     63     -19.6647      2.00000
     64     -19.6554      2.00000
     65     -19.6374      2.00000
     66     -19.6141      2.00000
     67     -19.6084      2.00000
     68     -19.5026      2.00000
     69     -19.3520      2.00000
     70     -19.0362      2.00000
     71     -11.6062      2.00000
     72     -11.1603      2.00000
     73     -10.9952      2.00000
     74     -10.8661      2.00000
     75     -10.8261      2.00000
     76     -10.7915      2.00000
     77     -10.7776      2.00000
     78     -10.7312      2.00000
     79     -10.6705      2.00000
     80     -10.6368      2.00000
     81     -10.3653      2.00000
     82     -10.1383      2.00000
     83     -10.0412      2.00000
     84     -10.0183      2.00000
     85      -9.8746      2.00000
     86      -9.8278      2.00000
     87      -9.7967      2.00000
     88      -9.7637      2.00000
     89      -9.7387      2.00000
     90      -9.6531      2.00000
     91      -9.5892      2.00000
     92      -9.4404      2.00000
     93      -9.2790      2.00000
     94      -8.9830      2.00000
     95      -8.9693      2.00000
     96      -8.8871      2.00000
     97      -8.8682      2.00000
     98      -8.7970      2.00000
     99      -8.7487      2.00000
    100      -8.6679      2.00000
    101      -8.6532      2.00000
    102      -8.5975      2.00000
    103      -8.5386      2.00000
    104      -8.3231      2.00000
    105      -8.2750      2.00000
    106      -8.2470      2.00000
    107      -8.1309      2.00000
    108      -8.0901      2.00000
    109      -8.0864      2.00000
    110      -8.0620      2.00000
    111      -8.0485      2.00000
    112      -8.0329      2.00000
    113      -7.9819      2.00000
    114      -7.9509      2.00000
    115      -7.9121      2.00000
    116      -7.9075      2.00000
    117      -7.8920      2.00000
    118      -7.8573      2.00000
    119      -7.8374      2.00000
    120      -7.8155      2.00000
    121      -7.7960      2.00000
    122      -7.7069      2.00000
    123      -7.6885      2.00000
    124      -7.6671      2.00000
    125      -7.6530      2.00000
    126      -7.6255      2.00000
    127      -7.6051      2.00000
    128      -7.5617      2.00000
    129      -7.5466      2.00000
    130      -7.4846      2.00000
    131      -7.4519      2.00000
    132      -7.4454      2.00000
    133      -7.4202      2.00000
    134      -7.3922      2.00000
    135      -7.2971      2.00000
    136      -7.2791      2.00000
    137      -7.2012      2.00000
    138      -7.0647      2.00000
    139      -6.9331      2.00000
    140      -6.8346      2.00000
    141      -6.6892      2.00000
    142      -6.3520      2.00000
    143      -5.9897      2.00000
    144      -5.8040      2.00000
    145      -5.7517      2.00000
    146      -5.7232      2.00000
    147      -5.6312      2.00000
    148      -5.5547      2.00000
    149      -5.5152      2.00000
    150      -5.4786      2.00000
    151      -5.4622      2.00000
    152      -5.4502      2.00000
    153      -5.4241      2.00000
    154      -5.4106      2.00000
    155      -5.3993      2.00000
    156      -5.3567      2.00000
    157      -5.3425      2.00000
    158      -5.3033      2.00000
    159      -5.2804      2.00000
    160      -5.2456      2.00000
    161      -5.2283      2.00000
    162      -5.2097      2.00000
    163      -5.1788      2.00000
    164      -5.1762      2.00000
    165      -5.1431      2.00000
    166      -5.0749      2.00000
    167      -5.0712      2.00000
    168      -5.0293      2.00000
    169      -4.9906      2.00000
    170      -4.9647      2.00000
    171      -4.9398      2.00000
    172      -4.9153      2.00000
    173      -4.9007      2.00000
    174      -4.8893      2.00000
    175      -4.8433      2.00000
    176      -4.8346      2.00000
    177      -4.7923      2.00000
    178      -4.7869      2.00000
    179      -4.7477      2.00000
    180      -4.7116      2.00000
    181      -4.6965      2.00000
    182      -4.6896      2.00000
    183      -4.6710      2.00000
    184      -4.6605      2.00000
    185      -4.6165      2.00000
    186      -4.6146      2.00000
    187      -4.5957      2.00000
    188      -4.5833      2.00000
    189      -4.5716      2.00000
    190      -4.5161      2.00000
    191      -4.5067      2.00000
    192      -4.4955      2.00000
    193      -4.4663      2.00000
    194      -4.4174      2.00000
    195      -4.4043      2.00000
    196      -4.3833      2.00000
    197      -4.3785      2.00000
    198      -4.3368      2.00000
    199      -4.2928      2.00000
    200      -4.2703      2.00000
    201      -4.2432      2.00000
    202      -4.2329      2.00000
    203      -4.2029      2.00000
    204      -4.1954      2.00000
    205      -4.1839      2.00000
    206      -4.1695      2.00000
    207      -4.1417      2.00000
    208      -4.1267      2.00000
    209      -4.0836      2.00000
    210      -4.0765      2.00000
    211      -4.0617      2.00000
    212      -4.0097      2.00000
    213      -3.9672      2.00000
    214      -3.9408      2.00000
    215      -3.9345      2.00000
    216      -3.9096      2.00000
    217      -3.9037      2.00000
    218      -3.8597      2.00000
    219      -3.8486      2.00000
    220      -3.8210      2.00000
    221      -3.7754      2.00000
    222      -3.7636      2.00000
    223      -3.7290      2.00000
    224      -3.7132      2.00000
    225      -3.7014      2.00000
    226      -3.6811      2.00000
    227      -3.6584      2.00000
    228      -3.6495      2.00000
    229      -3.6219      2.00000
    230      -3.6029      2.00000
    231      -3.5883      2.00000
    232      -3.5352      2.00000
    233      -3.5251      2.00000
    234      -3.5077      2.00000
    235      -3.4769      2.00000
    236      -3.4652      2.00000
    237      -3.4528      2.00000
    238      -3.4434      2.00000
    239      -3.4014      2.00000
    240      -3.3831      2.00000
    241      -3.3618      2.00000
    242      -3.3497      2.00000
    243      -3.3191      2.00000
    244      -3.2818      2.00000
    245      -3.2622      2.00000
    246      -3.2473      2.00000
    247      -3.2259      2.00000
    248      -3.2106      2.00000
    249      -3.1915      2.00000
    250      -3.1659      2.00000
    251      -3.1359      2.00000
    252      -3.1286      2.00000
    253      -3.0986      2.00000
    254      -3.0748      2.00000
    255      -3.0674      2.00000
    256      -3.0456      2.00000
    257      -3.0288      2.00000
    258      -3.0233      2.00000
    259      -2.9991      2.00000
    260      -2.9766      2.00000
    261      -2.9572      2.00000
    262      -2.9446      2.00000
    263      -2.9196      2.00000
    264      -2.9019      2.00000
    265      -2.8279      2.00000
    266      -2.8016      2.00000
    267      -2.7972      2.00000
    268      -2.7669      2.00000
    269      -2.7559      2.00000
    270      -2.7077      2.00000
    271      -2.6831      2.00000
    272      -2.6342      2.00000
    273      -2.6102      2.00000
    274      -2.5923      2.00000
    275      -2.5338      2.00000
    276      -2.4949      2.00001
    277      -2.4780      2.00002
    278      -2.4658      2.00003
    279      -2.2875      2.00329
    280      -1.9719      1.99994
    281       2.6971     -0.00000
    282       3.0716     -0.00000
    283       3.6308      0.00000
    284       3.9949      0.00000
    285       4.3410      0.00000
    286       4.3697      0.00000
    287       4.4789      0.00000
    288       4.5911      0.00000
    289       4.6630      0.00000
    290       4.7759      0.00000
    291       4.9961      0.00000
    292       5.0338      0.00000
    293       5.0669      0.00000
    294       5.1256      0.00000
    295       5.2498      0.00000
    296       5.2714      0.00000
    297       5.3622      0.00000
    298       5.3901      0.00000
    299       5.4688      0.00000
    300       5.5322      0.00000
    301       5.5614      0.00000
    302       5.6916      0.00000
    303       5.7732      0.00000
    304       5.8669      0.00000
    305       5.8813      0.00000
    306       5.9111      0.00000
    307       5.9762      0.00000
    308       6.0586      0.00000
    309       6.0796      0.00000
    310       6.1611      0.00000
    311       6.1981      0.00000
    312       6.2230      0.00000
    313       6.2807      0.00000
    314       6.3489      0.00000
    315       6.3742      0.00000
    316       6.4113      0.00000
    317       6.4298      0.00000
    318       6.4809      0.00000
    319       6.4973      0.00000
    320       6.5199      0.00000
    321       6.5915      0.00000
    322       6.6097      0.00000
    323       6.6230      0.00000
    324       6.6456      0.00000
    325       6.6772      0.00000
    326       6.6952      0.00000
    327       6.7443      0.00000
    328       6.7551      0.00000
    329       6.8299      0.00000
    330       6.8395      0.00000
    331       6.8538      0.00000
    332       6.9111      0.00000
    333       6.9280      0.00000
    334       6.9514      0.00000
    335       6.9835      0.00000
    336       7.0064      0.00000
    337       7.0444      0.00000
    338       7.0610      0.00000
    339       7.1144      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1631      2.00000
      2     -21.7051      2.00000
      3     -21.6690      2.00000
      4     -21.5986      2.00000
      5     -21.5210      2.00000
      6     -21.4509      2.00000
      7     -21.4242      2.00000
      8     -21.3525      2.00000
      9     -21.3308      2.00000
     10     -21.2979      2.00000
     11     -21.2865      2.00000
     12     -21.2742      2.00000
     13     -21.2568      2.00000
     14     -21.2263      2.00000
     15     -21.1692      2.00000
     16     -21.1227      2.00000
     17     -21.0022      2.00000
     18     -20.9851      2.00000
     19     -20.8555      2.00000
     20     -20.8158      2.00000
     21     -20.7938      2.00000
     22     -20.7039      2.00000
     23     -20.6545      2.00000
     24     -20.5952      2.00000
     25     -20.5859      2.00000
     26     -20.5196      2.00000
     27     -20.5058      2.00000
     28     -20.4493      2.00000
     29     -20.4262      2.00000
     30     -20.3412      2.00000
     31     -20.2676      2.00000
     32     -20.2642      2.00000
     33     -20.2298      2.00000
     34     -20.2196      2.00000
     35     -20.1845      2.00000
     36     -20.1514      2.00000
     37     -20.0915      2.00000
     38     -20.0718      2.00000
     39     -20.0193      2.00000
     40     -19.9847      2.00000
     41     -19.9733      2.00000
     42     -19.9473      2.00000
     43     -19.9197      2.00000
     44     -19.8991      2.00000
     45     -19.8834      2.00000
     46     -19.8633      2.00000
     47     -19.8413      2.00000
     48     -19.8312      2.00000
     49     -19.8102      2.00000
     50     -19.8030      2.00000
     51     -19.7965      2.00000
     52     -19.7937      2.00000
     53     -19.7802      2.00000
     54     -19.7688      2.00000
     55     -19.7534      2.00000
     56     -19.7523      2.00000
     57     -19.7392      2.00000
     58     -19.7225      2.00000
     59     -19.7106      2.00000
     60     -19.7055      2.00000
     61     -19.6966      2.00000
     62     -19.6915      2.00000
     63     -19.6771      2.00000
     64     -19.6473      2.00000
     65     -19.6285      2.00000
     66     -19.6135      2.00000
     67     -19.6058      2.00000
     68     -19.5027      2.00000
     69     -19.3517      2.00000
     70     -19.0391      2.00000
     71     -11.3764      2.00000
     72     -11.2794      2.00000
     73     -11.0387      2.00000
     74     -10.9452      2.00000
     75     -10.8860      2.00000
     76     -10.7444      2.00000
     77     -10.6135      2.00000
     78     -10.5953      2.00000
     79     -10.5687      2.00000
     80     -10.4887      2.00000
     81     -10.4567      2.00000
     82     -10.4316      2.00000
     83     -10.3944      2.00000
     84     -10.1943      2.00000
     85     -10.0882      2.00000
     86      -9.8671      2.00000
     87      -9.8421      2.00000
     88      -9.6917      2.00000
     89      -9.4770      2.00000
     90      -9.3475      2.00000
     91      -9.2373      2.00000
     92      -9.2120      2.00000
     93      -9.1115      2.00000
     94      -9.0964      2.00000
     95      -9.0645      2.00000
     96      -9.0287      2.00000
     97      -8.9892      2.00000
     98      -8.9329      2.00000
     99      -8.8383      2.00000
    100      -8.7804      2.00000
    101      -8.7381      2.00000
    102      -8.5718      2.00000
    103      -8.4214      2.00000
    104      -8.3877      2.00000
    105      -8.3185      2.00000
    106      -8.2046      2.00000
    107      -8.1758      2.00000
    108      -8.1058      2.00000
    109      -8.0876      2.00000
    110      -8.0677      2.00000
    111      -8.0416      2.00000
    112      -8.0087      2.00000
    113      -7.9614      2.00000
    114      -7.9305      2.00000
    115      -7.9131      2.00000
    116      -7.8972      2.00000
    117      -7.8714      2.00000
    118      -7.8329      2.00000
    119      -7.8171      2.00000
    120      -7.7923      2.00000
    121      -7.7429      2.00000
    122      -7.7032      2.00000
    123      -7.6727      2.00000
    124      -7.6688      2.00000
    125      -7.6468      2.00000
    126      -7.5945      2.00000
    127      -7.5851      2.00000
    128      -7.5712      2.00000
    129      -7.5340      2.00000
    130      -7.5002      2.00000
    131      -7.4679      2.00000
    132      -7.4405      2.00000
    133      -7.4309      2.00000
    134      -7.4065      2.00000
    135      -7.3365      2.00000
    136      -7.3310      2.00000
    137      -7.2821      2.00000
    138      -7.0666      2.00000
    139      -6.9204      2.00000
    140      -6.8021      2.00000
    141      -6.6689      2.00000
    142      -6.3959      2.00000
    143      -5.9107      2.00000
    144      -5.7813      2.00000
    145      -5.7604      2.00000
    146      -5.7522      2.00000
    147      -5.6273      2.00000
    148      -5.6024      2.00000
    149      -5.5298      2.00000
    150      -5.4825      2.00000
    151      -5.4766      2.00000
    152      -5.4517      2.00000
    153      -5.4239      2.00000
    154      -5.4164      2.00000
    155      -5.3479      2.00000
    156      -5.3181      2.00000
    157      -5.2780      2.00000
    158      -5.2651      2.00000
    159      -5.2520      2.00000
    160      -5.2361      2.00000
    161      -5.2148      2.00000
    162      -5.1912      2.00000
    163      -5.1580      2.00000
    164      -5.1295      2.00000
    165      -5.1089      2.00000
    166      -5.0963      2.00000
    167      -5.0596      2.00000
    168      -5.0524      2.00000
    169      -5.0253      2.00000
    170      -5.0110      2.00000
    171      -4.9970      2.00000
    172      -4.9630      2.00000
    173      -4.9489      2.00000
    174      -4.9069      2.00000
    175      -4.8787      2.00000
    176      -4.8486      2.00000
    177      -4.8267      2.00000
    178      -4.7864      2.00000
    179      -4.7692      2.00000
    180      -4.7389      2.00000
    181      -4.7183      2.00000
    182      -4.6980      2.00000
    183      -4.6628      2.00000
    184      -4.6567      2.00000
    185      -4.6412      2.00000
    186      -4.6139      2.00000
    187      -4.5846      2.00000
    188      -4.5580      2.00000
    189      -4.5327      2.00000
    190      -4.5113      2.00000
    191      -4.4943      2.00000
    192      -4.4632      2.00000
    193      -4.4296      2.00000
    194      -4.3964      2.00000
    195      -4.3886      2.00000
    196      -4.3429      2.00000
    197      -4.3377      2.00000
    198      -4.3263      2.00000
    199      -4.2709      2.00000
    200      -4.2369      2.00000
    201      -4.2277      2.00000
    202      -4.2158      2.00000
    203      -4.2051      2.00000
    204      -4.1897      2.00000
    205      -4.1546      2.00000
    206      -4.1239      2.00000
    207      -4.1053      2.00000
    208      -4.0900      2.00000
    209      -4.0699      2.00000
    210      -4.0531      2.00000
    211      -4.0464      2.00000
    212      -4.0302      2.00000
    213      -4.0079      2.00000
    214      -3.9699      2.00000
    215      -3.9387      2.00000
    216      -3.9283      2.00000
    217      -3.8864      2.00000
    218      -3.8725      2.00000
    219      -3.8555      2.00000
    220      -3.8437      2.00000
    221      -3.8278      2.00000
    222      -3.8120      2.00000
    223      -3.7867      2.00000
    224      -3.7631      2.00000
    225      -3.7131      2.00000
    226      -3.7028      2.00000
    227      -3.6748      2.00000
    228      -3.6665      2.00000
    229      -3.6438      2.00000
    230      -3.6175      2.00000
    231      -3.6019      2.00000
    232      -3.5788      2.00000
    233      -3.5354      2.00000
    234      -3.5128      2.00000
    235      -3.5070      2.00000
    236      -3.4758      2.00000
    237      -3.4660      2.00000
    238      -3.4464      2.00000
    239      -3.4239      2.00000
    240      -3.3894      2.00000
    241      -3.3456      2.00000
    242      -3.3170      2.00000
    243      -3.2894      2.00000
    244      -3.2606      2.00000
    245      -3.2500      2.00000
    246      -3.2403      2.00000
    247      -3.2162      2.00000
    248      -3.1734      2.00000
    249      -3.1623      2.00000
    250      -3.1494      2.00000
    251      -3.1258      2.00000
    252      -3.1100      2.00000
    253      -3.0965      2.00000
    254      -3.0730      2.00000
    255      -3.0678      2.00000
    256      -3.0364      2.00000
    257      -3.0290      2.00000
    258      -3.0070      2.00000
    259      -2.9927      2.00000
    260      -2.9823      2.00000
    261      -2.9479      2.00000
    262      -2.9167      2.00000
    263      -2.9008      2.00000
    264      -2.8770      2.00000
    265      -2.8483      2.00000
    266      -2.8146      2.00000
    267      -2.8091      2.00000
    268      -2.7755      2.00000
    269      -2.7212      2.00000
    270      -2.6967      2.00000
    271      -2.6888      2.00000
    272      -2.6746      2.00000
    273      -2.6180      2.00000
    274      -2.5857      2.00000
    275      -2.5667      2.00000
    276      -2.5207      2.00000
    277      -2.5099      2.00001
    278      -2.4735      2.00002
    279      -2.2909      2.00306
    280      -1.9700      1.99567
    281       2.9913     -0.00000
    282       3.4923     -0.00000
    283       3.5788      0.00000
    284       3.7283      0.00000
    285       4.0311      0.00000
    286       4.1994      0.00000
    287       4.4535      0.00000
    288       4.6154      0.00000
    289       4.6823      0.00000
    290       4.6959      0.00000
    291       4.8153      0.00000
    292       4.8489      0.00000
    293       4.9287      0.00000
    294       5.0811      0.00000
    295       5.2020      0.00000
    296       5.2865      0.00000
    297       5.4531      0.00000
    298       5.5167      0.00000
    299       5.5729      0.00000
    300       5.6002      0.00000
    301       5.6618      0.00000
    302       5.7391      0.00000
    303       5.7540      0.00000
    304       5.8403      0.00000
    305       5.9348      0.00000
    306       5.9906      0.00000
    307       6.0714      0.00000
    308       6.0891      0.00000
    309       6.1133      0.00000
    310       6.1423      0.00000
    311       6.1594      0.00000
    312       6.2063      0.00000
    313       6.2876      0.00000
    314       6.3249      0.00000
    315       6.3838      0.00000
    316       6.4316      0.00000
    317       6.4578      0.00000
    318       6.4962      0.00000
    319       6.5138      0.00000
    320       6.5379      0.00000
    321       6.5896      0.00000
    322       6.6025      0.00000
    323       6.6462      0.00000
    324       6.6952      0.00000
    325       6.7583      0.00000
    326       6.7804      0.00000
    327       6.8071      0.00000
    328       6.8130      0.00000
    329       6.8366      0.00000
    330       6.8583      0.00000
    331       6.8811      0.00000
    332       6.8948      0.00000
    333       6.9067      0.00000
    334       6.9299      0.00000
    335       6.9666      0.00000
    336       6.9749      0.00000
    337       6.9948      0.00000
    338       7.0604      0.00000
    339       7.0734      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.1680      2.00000
      2     -21.6925      2.00000
      3     -21.6463      2.00000
      4     -21.5822      2.00000
      5     -21.5226      2.00000
      6     -21.4817      2.00000
      7     -21.4524      2.00000
      8     -21.3385      2.00000
      9     -21.3057      2.00000
     10     -21.2928      2.00000
     11     -21.2733      2.00000
     12     -21.2625      2.00000
     13     -21.2472      2.00000
     14     -21.2249      2.00000
     15     -21.2141      2.00000
     16     -21.1988      2.00000
     17     -21.0479      2.00000
     18     -20.9170      2.00000
     19     -20.8897      2.00000
     20     -20.7948      2.00000
     21     -20.7459      2.00000
     22     -20.6718      2.00000
     23     -20.6313      2.00000
     24     -20.5865      2.00000
     25     -20.5543      2.00000
     26     -20.5349      2.00000
     27     -20.5102      2.00000
     28     -20.5040      2.00000
     29     -20.4024      2.00000
     30     -20.3756      2.00000
     31     -20.3272      2.00000
     32     -20.2710      2.00000
     33     -20.2554      2.00000
     34     -20.2340      2.00000
     35     -20.1901      2.00000
     36     -20.1251      2.00000
     37     -20.0731      2.00000
     38     -20.0355      2.00000
     39     -20.0316      2.00000
     40     -19.9957      2.00000
     41     -19.9587      2.00000
     42     -19.9445      2.00000
     43     -19.9195      2.00000
     44     -19.8936      2.00000
     45     -19.8659      2.00000
     46     -19.8523      2.00000
     47     -19.8383      2.00000
     48     -19.8205      2.00000
     49     -19.8111      2.00000
     50     -19.7992      2.00000
     51     -19.7858      2.00000
     52     -19.7825      2.00000
     53     -19.7778      2.00000
     54     -19.7600      2.00000
     55     -19.7501      2.00000
     56     -19.7380      2.00000
     57     -19.7166      2.00000
     58     -19.7039      2.00000
     59     -19.7006      2.00000
     60     -19.6933      2.00000
     61     -19.6868      2.00000
     62     -19.6766      2.00000
     63     -19.6745      2.00000
     64     -19.6730      2.00000
     65     -19.6586      2.00000
     66     -19.6490      2.00000
     67     -19.6467      2.00000
     68     -19.5556      2.00000
     69     -19.3382      2.00000
     70     -19.0361      2.00000
     71     -11.3995      2.00000
     72     -11.3333      2.00000
     73     -11.0935      2.00000
     74     -10.9794      2.00000
     75     -10.7846      2.00000
     76     -10.6564      2.00000
     77     -10.6071      2.00000
     78     -10.5240      2.00000
     79     -10.5020      2.00000
     80     -10.4729      2.00000
     81     -10.4482      2.00000
     82     -10.4186      2.00000
     83     -10.3721      2.00000
     84     -10.3558      2.00000
     85      -9.9865      2.00000
     86      -9.9663      2.00000
     87      -9.9575      2.00000
     88      -9.6473      2.00000
     89      -9.6204      2.00000
     90      -9.2001      2.00000
     91      -9.1845      2.00000
     92      -9.1561      2.00000
     93      -9.1324      2.00000
     94      -9.1064      2.00000
     95      -9.0758      2.00000
     96      -9.0533      2.00000
     97      -9.0134      2.00000
     98      -8.9111      2.00000
     99      -8.7728      2.00000
    100      -8.6922      2.00000
    101      -8.5418      2.00000
    102      -8.5221      2.00000
    103      -8.4769      2.00000
    104      -8.4475      2.00000
    105      -8.3797      2.00000
    106      -8.3125      2.00000
    107      -8.2741      2.00000
    108      -8.2030      2.00000
    109      -8.1880      2.00000
    110      -8.0781      2.00000
    111      -8.0384      2.00000
    112      -8.0322      2.00000
    113      -8.0109      2.00000
    114      -7.9369      2.00000
    115      -7.8922      2.00000
    116      -7.8749      2.00000
    117      -7.8531      2.00000
    118      -7.8099      2.00000
    119      -7.8026      2.00000
    120      -7.7869      2.00000
    121      -7.7517      2.00000
    122      -7.7148      2.00000
    123      -7.6819      2.00000
    124      -7.6428      2.00000
    125      -7.6138      2.00000
    126      -7.6109      2.00000
    127      -7.6013      2.00000
    128      -7.5582      2.00000
    129      -7.5232      2.00000
    130      -7.5026      2.00000
    131      -7.4941      2.00000
    132      -7.4734      2.00000
    133      -7.4084      2.00000
    134      -7.3851      2.00000
    135      -7.3687      2.00000
    136      -7.3515      2.00000
    137      -7.2147      2.00000
    138      -7.0270      2.00000
    139      -6.9170      2.00000
    140      -6.8736      2.00000
    141      -6.7034      2.00000
    142      -6.3453      2.00000
    143      -5.9415      2.00000
    144      -5.7681      2.00000
    145      -5.6818      2.00000
    146      -5.5802      2.00000
    147      -5.5754      2.00000
    148      -5.5597      2.00000
    149      -5.5152      2.00000
    150      -5.4988      2.00000
    151      -5.4770      2.00000
    152      -5.4475      2.00000
    153      -5.4327      2.00000
    154      -5.4167      2.00000
    155      -5.3876      2.00000
    156      -5.3738      2.00000
    157      -5.3572      2.00000
    158      -5.3211      2.00000
    159      -5.2676      2.00000
    160      -5.2043      2.00000
    161      -5.1986      2.00000
    162      -5.1576      2.00000
    163      -5.1318      2.00000
    164      -5.1237      2.00000
    165      -5.1030      2.00000
    166      -5.0718      2.00000
    167      -5.0602      2.00000
    168      -5.0306      2.00000
    169      -5.0036      2.00000
    170      -4.9947      2.00000
    171      -4.9722      2.00000
    172      -4.9463      2.00000
    173      -4.9304      2.00000
    174      -4.8804      2.00000
    175      -4.8593      2.00000
    176      -4.8280      2.00000
    177      -4.8184      2.00000
    178      -4.7961      2.00000
    179      -4.7879      2.00000
    180      -4.7640      2.00000
    181      -4.7287      2.00000
    182      -4.7107      2.00000
    183      -4.6930      2.00000
    184      -4.6843      2.00000
    185      -4.6728      2.00000
    186      -4.6371      2.00000
    187      -4.6178      2.00000
    188      -4.5897      2.00000
    189      -4.5626      2.00000
    190      -4.5187      2.00000
    191      -4.5074      2.00000
    192      -4.4815      2.00000
    193      -4.4735      2.00000
    194      -4.4444      2.00000
    195      -4.4041      2.00000
    196      -4.3844      2.00000
    197      -4.3662      2.00000
    198      -4.3468      2.00000
    199      -4.2590      2.00000
    200      -4.2309      2.00000
    201      -4.2113      2.00000
    202      -4.1869      2.00000
    203      -4.1654      2.00000
    204      -4.1532      2.00000
    205      -4.1437      2.00000
    206      -4.1308      2.00000
    207      -4.0986      2.00000
    208      -4.0700      2.00000
    209      -4.0571      2.00000
    210      -4.0439      2.00000
    211      -4.0241      2.00000
    212      -4.0035      2.00000
    213      -3.9951      2.00000
    214      -3.9747      2.00000
    215      -3.9572      2.00000
    216      -3.9220      2.00000
    217      -3.8950      2.00000
    218      -3.8884      2.00000
    219      -3.8741      2.00000
    220      -3.8511      2.00000
    221      -3.8338      2.00000
    222      -3.8196      2.00000
    223      -3.7556      2.00000
    224      -3.7434      2.00000
    225      -3.7332      2.00000
    226      -3.7119      2.00000
    227      -3.6822      2.00000
    228      -3.6668      2.00000
    229      -3.6246      2.00000
    230      -3.6173      2.00000
    231      -3.5806      2.00000
    232      -3.5503      2.00000
    233      -3.5343      2.00000
    234      -3.5174      2.00000
    235      -3.4675      2.00000
    236      -3.4411      2.00000
    237      -3.4227      2.00000
    238      -3.4202      2.00000
    239      -3.3719      2.00000
    240      -3.3658      2.00000
    241      -3.3226      2.00000
    242      -3.2897      2.00000
    243      -3.2829      2.00000
    244      -3.2805      2.00000
    245      -3.2579      2.00000
    246      -3.2421      2.00000
    247      -3.2217      2.00000
    248      -3.2049      2.00000
    249      -3.1991      2.00000
    250      -3.1538      2.00000
    251      -3.1512      2.00000
    252      -3.1370      2.00000
    253      -3.1132      2.00000
    254      -3.0905      2.00000
    255      -3.0804      2.00000
    256      -3.0772      2.00000
    257      -3.0372      2.00000
    258      -3.0174      2.00000
    259      -2.9833      2.00000
    260      -2.9657      2.00000
    261      -2.9520      2.00000
    262      -2.9485      2.00000
    263      -2.9160      2.00000
    264      -2.8895      2.00000
    265      -2.8850      2.00000
    266      -2.8256      2.00000
    267      -2.7925      2.00000
    268      -2.7500      2.00000
    269      -2.7287      2.00000
    270      -2.6927      2.00000
    271      -2.6860      2.00000
    272      -2.6726      2.00000
    273      -2.6520      2.00000
    274      -2.6082      2.00000
    275      -2.5138      2.00001
    276      -2.5042      2.00001
    277      -2.4902      2.00001
    278      -2.4809      2.00002
    279      -2.3176      2.00168
    280      -1.9718      1.99969
    281       3.1847     -0.00000
    282       3.3687     -0.00000
    283       3.5511      0.00000
    284       3.5789      0.00000
    285       4.0632      0.00000
    286       4.1732      0.00000
    287       4.4165      0.00000
    288       4.5969      0.00000
    289       4.6499      0.00000
    290       4.6847      0.00000
    291       4.7725      0.00000
    292       4.8411      0.00000
    293       4.9786      0.00000
    294       5.2006      0.00000
    295       5.3314      0.00000
    296       5.3885      0.00000
    297       5.4408      0.00000
    298       5.5627      0.00000
    299       5.5981      0.00000
    300       5.6183      0.00000
    301       5.6453      0.00000
    302       5.7351      0.00000
    303       5.7505      0.00000
    304       5.7814      0.00000
    305       5.8466      0.00000
    306       5.8629      0.00000
    307       5.9619      0.00000
    308       6.0407      0.00000
    309       6.1576      0.00000
    310       6.1782      0.00000
    311       6.2282      0.00000
    312       6.2560      0.00000
    313       6.2979      0.00000
    314       6.3280      0.00000
    315       6.4033      0.00000
    316       6.4323      0.00000
    317       6.4494      0.00000
    318       6.4754      0.00000
    319       6.4991      0.00000
    320       6.5260      0.00000
    321       6.5541      0.00000
    322       6.5830      0.00000
    323       6.6172      0.00000
    324       6.6372      0.00000
    325       6.6829      0.00000
    326       6.7209      0.00000
    327       6.7526      0.00000
    328       6.8043      0.00000
    329       6.8266      0.00000
    330       6.8614      0.00000
    331       6.8820      0.00000
    332       6.9301      0.00000
    333       6.9380      0.00000
    334       6.9814      0.00000
    335       7.0293      0.00000
    336       7.0448      0.00000
    337       7.0748      0.00000
    338       7.0888      0.00000
    339       7.0976      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.1518      2.00000
      2     -21.6454      2.00000
      3     -21.5943      2.00000
      4     -21.5566      2.00000
      5     -21.5327      2.00000
      6     -21.4918      2.00000
      7     -21.4776      2.00000
      8     -21.4446      2.00000
      9     -21.4294      2.00000
     10     -21.3869      2.00000
     11     -21.3264      2.00000
     12     -21.2783      2.00000
     13     -21.2243      2.00000
     14     -21.1757      2.00000
     15     -21.1080      2.00000
     16     -21.0961      2.00000
     17     -20.9747      2.00000
     18     -20.9600      2.00000
     19     -20.9054      2.00000
     20     -20.8156      2.00000
     21     -20.7993      2.00000
     22     -20.7389      2.00000
     23     -20.6928      2.00000
     24     -20.5920      2.00000
     25     -20.5664      2.00000
     26     -20.5413      2.00000
     27     -20.4221      2.00000
     28     -20.3949      2.00000
     29     -20.3786      2.00000
     30     -20.3409      2.00000
     31     -20.2833      2.00000
     32     -20.2378      2.00000
     33     -20.2063      2.00000
     34     -20.1503      2.00000
     35     -20.1292      2.00000
     36     -20.1051      2.00000
     37     -20.0945      2.00000
     38     -20.0793      2.00000
     39     -20.0642      2.00000
     40     -20.0452      2.00000
     41     -20.0044      2.00000
     42     -19.9554      2.00000
     43     -19.9238      2.00000
     44     -19.9007      2.00000
     45     -19.8691      2.00000
     46     -19.8552      2.00000
     47     -19.8391      2.00000
     48     -19.8231      2.00000
     49     -19.8036      2.00000
     50     -19.7991      2.00000
     51     -19.7955      2.00000
     52     -19.7910      2.00000
     53     -19.7811      2.00000
     54     -19.7594      2.00000
     55     -19.7556      2.00000
     56     -19.7468      2.00000
     57     -19.7366      2.00000
     58     -19.7281      2.00000
     59     -19.7189      2.00000
     60     -19.7146      2.00000
     61     -19.6890      2.00000
     62     -19.6772      2.00000
     63     -19.6715      2.00000
     64     -19.6662      2.00000
     65     -19.6632      2.00000
     66     -19.6494      2.00000
     67     -19.6427      2.00000
     68     -19.5542      2.00000
     69     -19.3374      2.00000
     70     -19.0387      2.00000
     71     -11.2100      2.00000
     72     -11.0989      2.00000
     73     -11.0415      2.00000
     74     -11.0033      2.00000
     75     -10.9690      2.00000
     76     -10.8017      2.00000
     77     -10.7687      2.00000
     78     -10.6757      2.00000
     79     -10.6050      2.00000
     80     -10.5895      2.00000
     81     -10.4732      2.00000
     82     -10.3575      2.00000
     83     -10.2580      2.00000
     84     -10.1958      2.00000
     85     -10.0462      2.00000
     86      -9.8574      2.00000
     87      -9.7421      2.00000
     88      -9.6715      2.00000
     89      -9.6150      2.00000
     90      -9.3935      2.00000
     91      -9.3362      2.00000
     92      -9.2569      2.00000
     93      -9.1321      2.00000
     94      -9.0390      2.00000
     95      -9.0032      2.00000
     96      -8.9621      2.00000
     97      -8.8674      2.00000
     98      -8.8026      2.00000
     99      -8.6947      2.00000
    100      -8.6798      2.00000
    101      -8.6401      2.00000
    102      -8.5810      2.00000
    103      -8.5083      2.00000
    104      -8.4845      2.00000
    105      -8.4010      2.00000
    106      -8.3743      2.00000
    107      -8.3624      2.00000
    108      -8.2787      2.00000
    109      -8.2135      2.00000
    110      -8.0962      2.00000
    111      -8.0036      2.00000
    112      -7.9829      2.00000
    113      -7.9746      2.00000
    114      -7.8928      2.00000
    115      -7.8479      2.00000
    116      -7.8420      2.00000
    117      -7.8094      2.00000
    118      -7.7987      2.00000
    119      -7.7759      2.00000
    120      -7.7534      2.00000
    121      -7.7330      2.00000
    122      -7.7171      2.00000
    123      -7.6857      2.00000
    124      -7.6710      2.00000
    125      -7.6361      2.00000
    126      -7.6289      2.00000
    127      -7.5972      2.00000
    128      -7.5688      2.00000
    129      -7.5563      2.00000
    130      -7.5175      2.00000
    131      -7.4889      2.00000
    132      -7.4651      2.00000
    133      -7.4153      2.00000
    134      -7.3958      2.00000
    135      -7.3796      2.00000
    136      -7.3636      2.00000
    137      -7.3005      2.00000
    138      -7.0199      2.00000
    139      -6.8990      2.00000
    140      -6.8384      2.00000
    141      -6.6940      2.00000
    142      -6.3941      2.00000
    143      -5.8581      2.00000
    144      -5.7565      2.00000
    145      -5.6405      2.00000
    146      -5.6281      2.00000
    147      -5.6078      2.00000
    148      -5.5740      2.00000
    149      -5.5233      2.00000
    150      -5.5134      2.00000
    151      -5.4573      2.00000
    152      -5.4263      2.00000
    153      -5.4105      2.00000
    154      -5.3885      2.00000
    155      -5.3587      2.00000
    156      -5.3440      2.00000
    157      -5.3235      2.00000
    158      -5.2721      2.00000
    159      -5.2453      2.00000
    160      -5.2281      2.00000
    161      -5.2228      2.00000
    162      -5.1853      2.00000
    163      -5.1485      2.00000
    164      -5.1420      2.00000
    165      -5.1240      2.00000
    166      -5.1105      2.00000
    167      -5.0842      2.00000
    168      -5.0727      2.00000
    169      -5.0251      2.00000
    170      -5.0120      2.00000
    171      -4.9564      2.00000
    172      -4.9397      2.00000
    173      -4.9045      2.00000
    174      -4.8741      2.00000
    175      -4.8673      2.00000
    176      -4.8377      2.00000
    177      -4.8180      2.00000
    178      -4.8094      2.00000
    179      -4.7810      2.00000
    180      -4.7802      2.00000
    181      -4.7368      2.00000
    182      -4.7274      2.00000
    183      -4.7034      2.00000
    184      -4.6956      2.00000
    185      -4.6613      2.00000
    186      -4.6402      2.00000
    187      -4.6106      2.00000
    188      -4.5817      2.00000
    189      -4.5605      2.00000
    190      -4.5392      2.00000
    191      -4.5090      2.00000
    192      -4.4762      2.00000
    193      -4.4653      2.00000
    194      -4.4336      2.00000
    195      -4.3409      2.00000
    196      -4.3255      2.00000
    197      -4.3167      2.00000
    198      -4.2780      2.00000
    199      -4.2556      2.00000
    200      -4.2372      2.00000
    201      -4.1990      2.00000
    202      -4.1830      2.00000
    203      -4.1712      2.00000
    204      -4.1396      2.00000
    205      -4.1319      2.00000
    206      -4.1071      2.00000
    207      -4.0792      2.00000
    208      -4.0752      2.00000
    209      -4.0499      2.00000
    210      -4.0320      2.00000
    211      -4.0176      2.00000
    212      -4.0076      2.00000
    213      -3.9739      2.00000
    214      -3.9552      2.00000
    215      -3.9397      2.00000
    216      -3.9232      2.00000
    217      -3.9093      2.00000
    218      -3.8670      2.00000
    219      -3.8598      2.00000
    220      -3.8520      2.00000
    221      -3.8379      2.00000
    222      -3.8158      2.00000
    223      -3.7867      2.00000
    224      -3.7777      2.00000
    225      -3.7662      2.00000
    226      -3.7497      2.00000
    227      -3.7284      2.00000
    228      -3.7163      2.00000
    229      -3.6951      2.00000
    230      -3.6597      2.00000
    231      -3.6228      2.00000
    232      -3.5890      2.00000
    233      -3.5760      2.00000
    234      -3.5044      2.00000
    235      -3.4826      2.00000
    236      -3.4618      2.00000
    237      -3.4308      2.00000
    238      -3.4011      2.00000
    239      -3.3809      2.00000
    240      -3.3600      2.00000
    241      -3.3506      2.00000
    242      -3.3448      2.00000
    243      -3.3162      2.00000
    244      -3.2601      2.00000
    245      -3.2349      2.00000
    246      -3.2310      2.00000
    247      -3.2253      2.00000
    248      -3.1858      2.00000
    249      -3.1415      2.00000
    250      -3.1292      2.00000
    251      -3.1033      2.00000
    252      -3.0865      2.00000
    253      -3.0758      2.00000
    254      -3.0614      2.00000
    255      -3.0539      2.00000
    256      -3.0379      2.00000
    257      -3.0225      2.00000
    258      -3.0082      2.00000
    259      -2.9880      2.00000
    260      -2.9776      2.00000
    261      -2.9663      2.00000
    262      -2.9435      2.00000
    263      -2.9104      2.00000
    264      -2.8910      2.00000
    265      -2.8363      2.00000
    266      -2.8196      2.00000
    267      -2.8146      2.00000
    268      -2.7870      2.00000
    269      -2.7526      2.00000
    270      -2.7173      2.00000
    271      -2.6706      2.00000
    272      -2.6670      2.00000
    273      -2.6226      2.00000
    274      -2.6074      2.00000
    275      -2.5767      2.00000
    276      -2.5443      2.00000
    277      -2.5206      2.00000
    278      -2.4815      2.00002
    279      -2.3196      2.00160
    280      -1.9696      1.99490
    281       3.3909     -0.00000
    282       3.6492      0.00000
    283       3.8920      0.00000
    284       3.9534      0.00000
    285       3.9911      0.00000
    286       4.0162      0.00000
    287       4.0622      0.00000
    288       4.2949      0.00000
    289       4.4957      0.00000
    290       4.5607      0.00000
    291       4.6957      0.00000
    292       4.7348      0.00000
    293       4.8198      0.00000
    294       4.9858      0.00000
    295       5.0758      0.00000
    296       5.2169      0.00000
    297       5.2857      0.00000
    298       5.3736      0.00000
    299       5.4530      0.00000
    300       5.5501      0.00000
    301       5.6271      0.00000
    302       5.7569      0.00000
    303       5.8161      0.00000
    304       5.8897      0.00000
    305       5.9819      0.00000
    306       6.1035      0.00000
    307       6.1292      0.00000
    308       6.1865      0.00000
    309       6.2532      0.00000
    310       6.2588      0.00000
    311       6.3568      0.00000
    312       6.3881      0.00000
    313       6.4218      0.00000
    314       6.4549      0.00000
    315       6.4684      0.00000
    316       6.4978      0.00000
    317       6.5302      0.00000
    318       6.5535      0.00000
    319       6.5816      0.00000
    320       6.6084      0.00000
    321       6.6290      0.00000
    322       6.6632      0.00000
    323       6.6849      0.00000
    324       6.7566      0.00000
    325       6.7722      0.00000
    326       6.7810      0.00000
    327       6.8185      0.00000
    328       6.8267      0.00000
    329       6.8676      0.00000
    330       6.8905      0.00000
    331       6.9251      0.00000
    332       6.9375      0.00000
    333       6.9531      0.00000
    334       6.9735      0.00000
    335       6.9946      0.00000
    336       7.0223      0.00000
    337       7.0635      0.00000
    338       7.0674      0.00000
    339       7.1147      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
 19.196  26.787  -0.002  -0.001  -0.001  -0.004  -0.002  -0.002
 26.787  37.385  -0.003  -0.001  -0.002  -0.005  -0.003  -0.003
 -0.002  -0.003   4.281  -0.000   0.000   7.984  -0.000   0.000
 -0.001  -0.001  -0.000   4.281  -0.000  -0.000   7.984  -0.000
 -0.001  -0.002   0.000  -0.000   4.281   0.000  -0.000   7.984
 -0.004  -0.005   7.984  -0.000   0.000  14.900  -0.001   0.000
 -0.002  -0.003  -0.000   7.984  -0.000  -0.001  14.900  -0.001
 -0.002  -0.003   0.000  -0.000   7.984   0.000  -0.001  14.900
 total augmentation occupancy for first ion, spin component:           1
 13.356  -7.077   0.199   0.007   0.075  -0.081  -0.005  -0.033
 -7.077   3.881  -0.117  -0.003  -0.042   0.047   0.002   0.019
  0.199  -0.117   5.979   0.059  -0.119  -1.968  -0.016   0.046
  0.007  -0.003   0.059   6.440   0.021  -0.016  -2.147  -0.009
  0.075  -0.042  -0.119   0.021   5.976   0.046  -0.009  -1.965
 -0.081   0.047  -1.968  -0.016   0.046   0.667   0.005  -0.018
 -0.005   0.002  -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   57642.37621 57523.00502-69021.30958   -31.39957   360.03989   -91.84895
  Hartree 67691.00889 67309.99827-56859.38387    19.16876   395.24845   -52.02454
  E(xc)   -2610.69346 -2609.29785 -2610.18330     0.69896    -0.14293    -0.25179
  Local  ************************117985.52315    31.48309  -772.95309   114.38916
  n-local  -802.38753  -795.47367  -782.69676   -10.13491    -3.96485     0.31269
  augment   336.38017   332.15895   329.73129     0.04175     1.47037     1.80612
  Kinetic 10541.02553 10475.25900 10430.74250    -0.04628    22.22191    25.14412
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -19.2826056    -23.8190426    -43.9793710      9.8117997      1.9197392     -2.4731863
  in kB      -13.8881354    -17.1554662    -31.6757742      7.0668667      1.3826761     -1.7812917
  external PRESSURE =     -20.9064586 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
 -----------------------------------------------------------------------------------------------
   0.462E+01 0.109E+02 0.738E+02   -.417E+01 -.100E+02 -.735E+02   -.444E+00 -.734E+00 -.928E-01   -.480E-02 -.136E-01 -.269E-01
   0.233E+01 0.776E+01 0.232E+03   -.248E+01 -.754E+01 -.231E+03   0.831E-01 -.265E+00 -.376E+00   0.322E-02 -.227E-02 -.249E-01
   0.439E+02 0.573E+02 -.456E+03   -.436E+02 -.582E+02 0.456E+03   -.287E+00 0.925E+00 0.161E+00   0.113E-01 -.309E-01 0.101E+00
   0.231E+01 -.917E+01 0.508E+03   -.264E+01 0.118E+02 -.509E+03   0.322E+00 -.269E+01 0.141E+01   -.165E-02 0.514E-03 -.240E-01
   0.166E+02 -.138E+01 -.768E+02   -.139E+02 0.244E+01 0.775E+02   -.260E+01 -.589E+00 -.952E+00   -.392E-01 -.936E-02 -.333E-01
   0.818E+01 0.269E+00 0.375E+03   -.799E+01 -.987E-01 -.376E+03   -.194E+00 -.160E+00 0.229E+00   0.123E-02 -.356E-03 -.253E-01
   -.768E+01 0.311E+01 -.215E+03   0.123E+01 -.883E+00 0.216E+03   0.629E+01 -.247E+01 -.126E+01   0.586E-01 0.449E-01 0.394E-01
   -.242E+00 0.145E+00 0.747E+02   0.128E+00 -.321E+00 -.743E+02   0.829E-02 -.419E-01 -.233E-01   0.414E-02 0.177E-01 -.306E-01
   -.280E+00 0.566E+01 0.228E+03   0.175E+00 -.531E+01 -.227E+03   0.813E-01 -.356E+00 -.307E+00   0.463E-02 0.237E-02 -.251E-01
   0.288E+02 -.701E+02 -.456E+03   -.304E+02 0.684E+02 0.454E+03   0.181E+01 0.156E+01 0.219E+01   0.184E-01 0.105E-01 0.839E-01
   0.309E+01 -.145E+02 0.509E+03   -.333E+01 0.171E+02 -.511E+03   0.242E+00 -.262E+01 0.154E+01   -.158E-02 0.838E-03 -.240E-01
   0.106E+02 0.328E+01 -.102E+03   -.100E+02 -.367E+01 0.102E+03   -.269E+00 0.241E+00 0.693E+00   -.105E-01 -.279E-02 0.393E-02
   0.665E+01 -.217E+01 0.374E+03   -.658E+01 0.217E+01 -.374E+03   -.756E-01 -.274E-01 0.322E+00   0.110E-02 0.392E-03 -.234E-01
   0.446E+01 0.205E+02 -.268E+03   -.367E+01 -.191E+02 0.270E+03   -.787E+00 -.131E+01 -.158E+01   0.689E-02 -.214E-01 0.176E-01
   -.384E+01 -.169E+01 0.816E+02   0.390E+01 0.126E+01 -.819E+02   -.363E-01 0.404E+00 0.191E+00   0.378E-02 -.520E-02 -.178E-01
   -.650E+01 0.635E+01 0.227E+03   0.650E+01 -.604E+01 -.227E+03   0.778E-01 -.320E+00 0.176E+00   -.363E-02 -.209E-02 -.224E-01
   -.445E+02 0.903E+02 -.493E+03   0.417E+02 -.860E+02 0.490E+03   0.285E+01 -.422E+01 0.236E+01   -.867E-02 0.108E-02 0.551E-01
   -.584E+01 -.438E+01 0.511E+03   0.545E+01 0.714E+01 -.513E+03   0.439E+00 -.280E+01 0.151E+01   -.618E-03 0.517E-03 -.237E-01
   0.110E+01 -.164E+02 -.645E+02   -.182E+01 0.175E+02 0.642E+02   0.468E+00 -.334E+00 0.139E+00   0.195E-01 0.111E-01 -.164E-02
   -.127E+01 0.689E+00 0.381E+03   0.132E+01 -.680E+00 -.381E+03   -.164E-01 0.338E-01 -.394E+00   -.325E-03 -.119E-02 -.251E-01
   -.956E+01 -.228E+02 -.228E+03   0.124E+02 0.225E+02 0.226E+03   -.302E+01 0.316E+00 0.148E+01   -.184E-01 0.851E-02 0.440E-01
   -.281E+01 -.843E+01 0.751E+02   0.262E+01 0.746E+01 -.746E+02   0.128E+00 0.899E+00 -.280E+00   0.101E-02 0.415E-02 -.115E-01
   -.304E-01 0.454E+01 0.233E+03   0.405E+00 -.431E+01 -.233E+03   -.305E+00 -.195E+00 0.186E+00   -.734E-02 0.101E-02 -.252E-01
   -.388E+02 -.720E+02 -.465E+03   0.341E+02 0.735E+02 0.470E+03   0.495E+01 -.147E+01 -.466E+01   -.283E-01 -.191E-01 0.744E-01
   -.658E+01 -.678E+01 0.512E+03   0.605E+01 0.956E+01 -.514E+03   0.578E+00 -.278E+01 0.153E+01   -.648E-03 0.106E-02 -.233E-01
   -.384E+01 0.358E+01 -.103E+03   0.278E+01 -.508E+01 0.101E+03   0.144E+01 0.849E+00 0.242E+01   0.113E-01 -.815E-02 0.333E-02
   -.266E+01 -.644E+01 0.385E+03   0.246E+01 0.607E+01 -.385E+03   0.213E+00 0.376E+00 -.133E+00   -.282E-04 0.118E-02 -.241E-01
   -.251E+02 0.173E+02 -.281E+03   0.224E+02 -.177E+02 0.280E+03   0.264E+01 0.503E+00 0.818E+00   -.706E-02 -.830E-02 0.341E-01
   -.269E+02 0.230E+02 -.552E+03   0.303E+02 -.226E+02 0.550E+03   -.349E+01 -.478E+00 0.256E+01   -.278E-01 0.177E-01 0.706E-01
   -.143E+02 0.681E+02 -.575E+03   0.109E+02 -.668E+02 0.572E+03   0.339E+01 -.138E+01 0.323E+01   0.242E-01 0.353E-01 0.102E+00
   0.316E+02 -.331E+02 -.579E+03   -.238E+02 0.298E+02 0.574E+03   -.794E+01 0.348E+01 0.468E+01   0.534E-01 0.310E-03 0.150E+00
   0.764E+02 -.481E+02 0.903E+03   -.962E+02 0.412E+02 -.928E+03   0.198E+02 0.690E+01 0.255E+02   -.287E-04 0.164E-02 -.379E-01
   0.517E+02 -.253E+02 -.115E+03   -.621E+02 0.375E+02 0.128E+03   0.102E+02 -.122E+02 -.130E+02   -.173E-01 -.175E-01 -.153E-01
   0.108E+03 0.536E+01 0.458E+03   -.132E+03 -.708E+01 -.457E+03   0.240E+02 0.175E+01 -.414E+00   -.509E-03 -.189E-02 -.359E-01
   0.857E+02 0.996E+02 -.342E+03   -.943E+02 -.110E+03 0.323E+03   0.863E+01 0.100E+02 0.192E+02   0.293E-01 -.337E-01 0.237E-01
   -.380E+02 0.794E+02 0.863E+03   0.314E+02 -.109E+03 -.849E+03   0.656E+01 0.291E+02 -.146E+02   0.211E-02 -.339E-02 -.401E-01
   -.623E+02 -.290E+02 0.698E+02   0.808E+02 0.386E+02 -.786E+02   -.185E+02 -.973E+01 0.874E+01   -.689E-03 -.183E-01 -.575E-01
   -.857E+02 0.654E+01 0.448E+03   0.107E+03 -.911E+01 -.447E+03   -.211E+02 0.248E+01 -.221E+00   0.525E-02 0.248E-03 -.332E-01
   0.305E+02 -.205E+02 -.614E+03   -.221E+02 0.665E+01 0.631E+03   -.846E+01 0.133E+02 -.170E+02   0.441E-01 0.492E-01 0.129E+00
   0.168E+02 0.975E+02 0.709E+03   -.204E+02 -.120E+03 -.713E+03   0.371E+01 0.230E+02 0.421E+01   0.181E-02 -.249E-02 -.365E-01
   0.635E+02 -.733E+01 -.915E+02   -.780E+02 0.393E+01 0.759E+02   0.140E+02 0.276E+01 0.170E+02   0.484E-01 0.127E-01 -.190E-01
   0.167E+02 -.937E+02 0.641E+03   -.185E+02 0.115E+03 -.636E+03   0.173E+01 -.212E+02 -.458E+01   0.193E-03 0.213E-02 -.365E-01
   0.487E+02 -.844E+02 -.324E+03   -.539E+02 0.101E+03 0.340E+03   0.524E+01 -.163E+02 -.161E+02   -.136E-01 0.368E-01 0.373E-01
   -.214E+02 0.975E+02 0.160E+03   0.282E+02 -.119E+03 -.150E+03   -.678E+01 0.217E+02 -.916E+01   0.485E-02 -.103E-01 -.331E-01
   0.787E+02 0.894E+02 -.861E+03   -.816E+02 -.730E+02 0.891E+03   0.308E+01 -.163E+02 -.304E+02   -.303E-01 -.127E-01 0.106E+00
   -.256E+02 -.455E+02 0.303E+03   0.321E+02 0.586E+02 -.314E+03   -.656E+01 -.131E+02 0.105E+02   -.649E-02 -.615E-02 -.367E-01
   -.584E+02 0.113E+03 -.944E+03   0.624E+02 -.120E+03 0.966E+03   -.401E+01 0.711E+01 -.222E+02   -.384E-01 0.295E-01 0.937E-01
   0.896E+02 -.469E+02 0.892E+03   -.116E+03 0.424E+02 -.912E+03   0.262E+02 0.447E+01 0.203E+02   -.263E-03 0.188E-02 -.372E-01
   0.724E+02 -.451E+02 -.692E+02   -.878E+02 0.542E+02 0.786E+02   0.152E+02 -.899E+01 -.982E+01   -.319E-01 0.239E-01 -.287E-01
   0.103E+03 -.261E+00 0.456E+03   -.127E+03 -.121E+01 -.455E+03   0.241E+02 0.153E+01 -.593E+00   0.140E-03 0.293E-02 -.337E-01
   -.670E+02 -.141E+02 -.431E+03   0.839E+02 0.179E+01 0.418E+03   -.168E+02 0.126E+02 0.125E+02   0.245E-01 -.128E-02 0.650E-01
   -.460E+02 0.852E+02 0.861E+03   0.402E+02 -.114E+03 -.845E+03   0.584E+01 0.288E+02 -.160E+02   0.208E-02 -.242E-02 -.394E-01
   -.514E+02 -.407E+02 0.592E+02   0.660E+02 0.513E+02 -.700E+02   -.146E+02 -.105E+02 0.108E+02   0.163E-02 0.143E-01 -.186E-01
   -.892E+02 0.387E+01 0.447E+03   0.111E+03 -.559E+01 -.447E+03   -.219E+02 0.167E+01 -.359E+00   0.358E-02 -.162E-02 -.314E-01
   -.651E+02 0.740E+02 -.700E+03   0.852E+02 -.818E+02 0.717E+03   -.202E+02 0.808E+01 -.170E+02   0.361E-01 -.493E-01 0.742E-01
   0.100E+02 0.949E+02 0.694E+03   -.122E+02 -.118E+03 -.696E+03   0.226E+01 0.232E+02 0.231E+01   0.203E-02 -.165E-02 -.357E-01
   0.466E+02 0.292E+02 -.143E+03   -.582E+02 -.327E+02 0.126E+03   0.118E+02 0.358E+01 0.169E+02   0.158E-01 -.162E-01 -.733E-03
   0.183E+02 -.985E+02 0.647E+03   -.199E+02 0.120E+03 -.644E+03   0.160E+01 -.211E+02 -.393E+01   0.229E-04 0.248E-02 -.343E-01
   0.582E+02 0.104E+02 -.403E+03   -.697E+02 -.793E+01 0.420E+03   0.115E+02 -.255E+01 -.170E+02   -.157E-01 -.194E-01 0.233E-01
   -.355E+02 0.767E+02 0.131E+03   0.449E+02 -.959E+02 -.118E+03   -.935E+01 0.192E+02 -.133E+02   0.148E-01 0.617E-02 -.377E-01
   -.412E+02 -.394E+02 0.345E+03   0.520E+02 0.499E+02 -.361E+03   -.109E+02 -.104E+02 0.158E+02   -.380E-02 0.103E-01 -.405E-01
   -.110E+03 -.622E+02 -.935E+03   0.120E+03 0.694E+02 0.958E+03   -.101E+02 -.744E+01 -.233E+02   -.594E-01 -.466E-02 0.985E-01
   0.687E+02 -.478E+02 0.909E+03   -.900E+02 0.411E+02 -.934E+03   0.214E+02 0.663E+01 0.247E+02   -.383E-03 0.995E-03 -.370E-01
   0.533E+02 -.177E+02 -.117E+03   -.664E+02 0.315E+02 0.132E+03   0.132E+02 -.138E+02 -.146E+02   0.166E-01 -.108E-01 -.129E-01
   0.600E+02 0.410E+02 0.545E+03   -.762E+02 -.518E+02 -.557E+03   0.162E+02 0.109E+02 0.120E+02   -.347E-02 -.272E-02 -.326E-01
   -.195E+02 0.111E+03 -.347E+03   0.956E+01 -.126E+03 0.328E+03   0.992E+01 0.147E+02 0.189E+02   -.707E-02 -.547E-02 0.517E-01
   -.576E+02 0.824E+02 0.856E+03   0.543E+02 -.111E+03 -.839E+03   0.329E+01 0.289E+02 -.168E+02   0.186E-02 -.265E-02 -.392E-01
   -.784E+02 -.455E+02 0.117E+03   0.965E+02 0.569E+02 -.130E+03   -.180E+02 -.115E+02 0.134E+02   0.648E-02 0.106E-02 -.227E-01
   -.327E+02 0.437E+02 0.345E+03   0.399E+02 -.561E+02 -.329E+03   -.714E+01 0.123E+02 -.158E+02   -.530E-02 -.371E-03 -.336E-01
   -.739E+02 -.105E+03 -.494E+03   0.833E+02 0.129E+03 0.488E+03   -.930E+01 -.240E+02 0.570E+01   -.416E-01 0.237E-01 0.930E-01
   -.699E-03 0.701E+02 0.696E+03   0.424E+00 -.869E+02 -.700E+03   -.350E+00 0.168E+02 0.352E+01   0.885E-03 -.170E-02 -.376E-01
   0.683E+01 0.618E+02 -.126E+03   -.110E+02 -.778E+02 0.112E+03   0.540E+01 0.157E+02 0.123E+02   -.515E-01 -.118E-01 0.397E-02
   0.547E+01 -.823E+02 0.643E+03   -.828E+01 0.102E+03 -.638E+03   0.275E+01 -.197E+02 -.504E+01   -.174E-02 0.202E-02 -.348E-01
   -.889E+01 -.144E+03 -.319E+03   0.170E+01 0.165E+03 0.333E+03   0.723E+01 -.210E+02 -.139E+02   0.384E-02 0.218E-01 0.437E-01
   -.312E+02 0.591E+02 0.147E+03   0.363E+02 -.742E+02 -.135E+03   -.524E+01 0.152E+02 -.120E+02   -.142E-02 -.583E-02 -.223E-01
   0.916E+01 0.209E+03 -.906E+03   -.161E+02 -.233E+03 0.921E+03   0.714E+01 0.236E+02 -.148E+02   0.674E-02 0.715E-02 0.914E-01
   -.145E+02 -.616E+02 0.290E+03   0.179E+02 0.779E+02 -.299E+03   -.336E+01 -.163E+02 0.888E+01   0.562E-02 -.226E-02 -.308E-01
   0.781E+02 0.128E+03 -.997E+03   -.905E+02 -.132E+03 0.103E+04   0.120E+02 0.334E+01 -.291E+02   0.390E-01 0.231E-01 0.125E+00
   0.707E+02 -.470E+02 0.905E+03   -.929E+02 0.411E+02 -.929E+03   0.222E+02 0.591E+01 0.238E+02   -.147E-03 0.958E-03 -.374E-01
   0.458E+02 -.587E+02 -.110E+03   -.570E+02 0.708E+02 0.125E+03   0.110E+02 -.121E+02 -.155E+02   0.116E-01 0.130E-01 -.269E-02
   0.623E+02 0.448E+02 0.564E+03   -.782E+02 -.567E+02 -.578E+03   0.159E+02 0.120E+02 0.139E+02   -.551E-02 -.171E-03 -.334E-01
   -.222E+02 0.330E+01 -.490E+03   0.246E+02 -.184E+02 0.479E+03   -.237E+01 0.152E+02 0.102E+02   -.167E-01 -.128E-01 0.743E-01
   -.551E+02 0.821E+02 0.857E+03   0.508E+02 -.111E+03 -.840E+03   0.439E+01 0.289E+02 -.167E+02   0.140E-02 -.223E-02 -.385E-01
   -.603E+02 -.363E+02 0.813E+02   0.754E+02 0.483E+02 -.942E+02   -.151E+02 -.119E+02 0.128E+02   0.390E-02 -.547E-03 -.111E-01
   -.508E+02 0.348E+02 0.359E+03   0.614E+02 -.466E+02 -.346E+03   -.106E+02 0.117E+02 -.135E+02   -.245E-02 0.118E-03 -.288E-01
   -.107E+03 0.574E+02 -.649E+03   0.126E+03 -.646E+02 0.656E+03   -.189E+02 0.733E+01 -.740E+01   -.195E-01 -.167E-01 0.613E-01
   0.450E+01 0.491E+02 0.702E+03   -.456E+01 -.641E+02 -.706E+03   0.146E+00 0.150E+02 0.372E+01   0.113E-02 -.170E-03 -.365E-01
   0.445E+02 0.634E+02 -.180E+03   -.583E+02 -.770E+02 0.164E+03   0.131E+02 0.140E+02 0.173E+02   -.163E-01 0.617E-04 0.218E-01
   0.115E+01 -.921E+02 0.655E+03   -.332E+01 0.113E+03 -.651E+03   0.209E+01 -.205E+02 -.405E+01   -.166E-02 0.214E-02 -.338E-01
   0.249E+02 0.161E+02 -.388E+03   -.349E+02 -.952E+01 0.400E+03   0.100E+02 -.663E+01 -.123E+02   0.636E-02 -.110E-01 0.309E-01
   -.362E+02 0.228E+02 0.128E+03   0.459E+02 -.302E+02 -.113E+03   -.973E+01 0.741E+01 -.145E+02   -.831E-02 0.477E-02 -.227E-01
   0.276E+02 -.970E+02 -.629E+03   -.414E+02 0.949E+02 0.609E+03   0.139E+02 0.210E+01 0.200E+02   -.731E-02 -.236E-01 0.161E+00
   -.231E+02 -.527E+02 0.302E+03   0.288E+02 0.658E+02 -.313E+03   -.567E+01 -.131E+02 0.112E+02   0.565E-02 0.444E-02 -.267E-01
   0.953E+02 -.150E+03 -.802E+03   -.973E+02 0.158E+03 0.810E+03   0.147E+01 -.691E+01 -.847E+01   0.712E-01 -.149E-01 0.168E+00
   0.220E+02 0.111E+03 -.932E+03   -.230E+02 -.115E+03 0.948E+03   0.871E+00 0.350E+01 -.159E+02   0.576E-01 0.869E-01 0.138E+00
   0.648E+00 0.380E+01 -.486E+03   -.221E+02 0.187E+02 0.478E+03   0.213E+02 -.223E+02 0.725E+01   0.546E-01 0.397E-01 0.100E+00
   -.883E+02 -.170E+03 -.948E+03   0.116E+03 0.163E+03 0.975E+03   -.271E+02 0.737E+01 -.268E+02   -.361E-01 -.465E-01 0.712E-01
   -.898E+02 0.913E+01 -.925E+03   0.112E+03 0.216E+02 0.935E+03   -.219E+02 -.308E+02 -.104E+02   -.956E-02 0.273E-01 0.101E+00
   0.968E+02 -.154E+03 -.711E+03   -.107E+03 0.177E+03 0.685E+03   0.104E+02 -.233E+02 0.257E+02   0.197E-02 0.220E-02 0.818E-01
   -.860E+02 0.453E+02 -.925E+03   0.657E+02 -.610E+02 0.950E+03   0.203E+02 0.159E+02 -.240E+02   -.187E-03 0.583E-01 -.561E-02
   0.135E+03 -.112E+03 -.856E+03   -.150E+03 0.100E+03 0.859E+03   0.165E+02 0.995E+01 0.135E+00   0.852E-01 -.349E-01 0.143E-01
   -.121E+02 -.496E+02 0.134E+03   0.142E+02 0.564E+02 -.133E+03   -.212E+01 -.687E+01 -.536E+00   -.538E-03 -.178E-02 -.623E-02
   -.437E+02 -.177E+02 0.210E+03   0.475E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.707E+01   -.355E-04 -.329E-03 -.585E-02
   -.197E+02 -.466E+02 0.140E+03   0.228E+02 0.532E+02 -.140E+03   -.307E+01 -.656E+01 0.128E+00   -.823E-03 -.165E-02 -.596E-02
   -.431E+02 -.137E+02 0.210E+03   0.468E+02 0.156E+02 -.218E+03   -.373E+01 -.196E+01 0.720E+01   -.710E-04 -.160E-03 -.576E-02
   -.144E+02 -.493E+02 0.135E+03   0.167E+02 0.560E+02 -.134E+03   -.229E+01 -.675E+01 -.478E+00   -.423E-03 -.139E-02 -.605E-02
   -.410E+02 -.152E+02 0.212E+03   0.442E+02 0.173E+02 -.219E+03   -.327E+01 -.211E+01 0.739E+01   0.254E-04 -.259E-03 -.589E-02
   -.169E+02 -.485E+02 0.136E+03   0.195E+02 0.552E+02 -.135E+03   -.259E+01 -.670E+01 -.328E+00   -.555E-03 -.149E-02 -.601E-02
   -.418E+02 -.148E+02 0.211E+03   0.452E+02 0.168E+02 -.219E+03   -.338E+01 -.199E+01 0.737E+01   0.113E-03 -.109E-03 -.607E-02
   -.323E+02 0.395E+02 -.270E+02   0.379E+02 -.427E+02 0.224E+02   -.561E+01 0.313E+01 0.454E+01   0.135E-01 -.272E-02 0.483E-02
   0.454E+02 0.546E+02 -.959E+02   -.512E+02 -.592E+02 0.926E+02   0.577E+01 0.464E+01 0.334E+01   -.105E-01 -.770E-02 0.985E-02
   0.463E+02 -.780E+02 -.146E+03   -.513E+02 0.848E+02 0.145E+03   0.496E+01 -.671E+01 0.504E+00   0.583E-03 -.120E-01 0.122E-01
   -.240E+02 0.751E+02 -.162E+03   0.263E+02 -.828E+02 0.162E+03   -.237E+01 0.771E+01 -.408E+00   -.261E-02 0.931E-02 0.179E-01
   0.346E+02 -.450E+01 -.195E+03   -.393E+02 0.198E+01 0.202E+03   0.475E+01 0.249E+01 -.625E+01   0.132E-03 0.387E-03 0.127E-01
   -.920E+02 -.211E+02 -.152E+03   0.100E+03 0.235E+02 0.152E+03   -.799E+01 -.227E+01 -.377E+00   -.752E-01 -.201E-01 0.189E-02
   -.273E+02 -.178E+02 -.176E+03   0.295E+02 0.184E+02 0.179E+03   -.365E+01 0.169E+00 -.536E+01   -.190E-02 -.107E-01 -.368E-01
   0.492E+02 -.603E+02 -.113E+03   -.515E+02 0.629E+02 0.108E+03   0.215E+01 -.166E+01 0.445E+01   0.227E-01 -.175E-01 0.398E-01
 -----------------------------------------------------------------------------------------------
   -.114E+03 -.785E+02 0.642E+02   0.853E-13 0.313E-12 -.995E-13   0.114E+03 0.785E+02 -.653E+02   0.170E+00 0.701E-01 0.116E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.22251      1.26131      9.04344         0.005693      0.087822      0.176277
      3.61639      1.20186      7.19583        -0.064108     -0.049979      0.021347
      2.95583      0.86237     14.26349        -0.026264     -0.046098      0.107833
      0.95336      3.86737      3.50655        -0.009477     -0.030329      0.062973
      0.88511      3.71588     10.83686         0.075038      0.457704     -0.332595
      3.39957      3.60760      5.35624        -0.009865      0.009765      0.006170
      3.35358      3.39587     12.58685        -0.103120     -0.196461     -0.133839
      1.23036      6.14443      8.94875        -0.101577     -0.200837      0.292383
      3.67381      6.07690      7.18436        -0.020476      0.001952      0.128721
      3.21539      5.77185     14.47199         0.226035     -0.114587      0.267095
      1.08088      8.72505      3.43409         0.000234     -0.005162      0.048887
      0.83505      8.52989     10.86021         0.307084     -0.150287      0.023592
      3.47900      8.48857      5.35309        -0.010991     -0.032775      0.014841
      3.34741      8.17233     12.63109         0.016684      0.012429      0.015041
      6.06295      1.68164      9.06016         0.023279     -0.040084     -0.110750
      8.44711      0.95776      7.22042         0.075949     -0.016490     -0.014238
      7.91334      1.19052     14.45547         0.022553      0.062135      0.031209
      5.78885      3.58967      3.47989         0.044345     -0.033100      0.076277
      5.82152      4.13223     10.79981        -0.239974      0.816186     -0.096671
      8.22723      3.38064      5.37634         0.024669      0.041354      0.003510
      8.14904      3.44171     12.55788        -0.188117      0.013319      0.024676
      6.13485      6.60862      9.02305        -0.060659     -0.059070      0.200312
      8.50944      5.88563      7.14719         0.061524      0.033958      0.107048
      7.92727      6.39267     15.26453         0.242995      0.015915     -0.016388
      5.86005      8.46696      3.45793         0.044922      0.002638      0.093967
      5.72428      9.00627     10.85230         0.388615     -0.658952      0.699320
      8.32562      8.27961      5.30484         0.004186      0.007200     -0.016766
      8.17574      8.33534     12.76851        -0.055185      0.067977      0.015302
      9.40245      3.77793     15.24594        -0.102554     -0.075665      0.083383
      5.27603      2.16044     15.25041        -0.067091     -0.076362     -0.089449
      5.54674      5.02179     16.54118        -0.151069      0.212458      0.575901
      0.67119      0.16173      2.42132        -0.010329     -0.011622     -0.015522
      0.76780      0.29346     10.27278        -0.113358      0.015444     -0.101621
      2.91128      2.35946      6.28834         0.002439      0.030389     -0.010029
      2.94579      1.82994     12.94082         0.009409     -0.023366      0.053357
      1.47831      2.63152      2.52086         0.010968      0.028887     -0.020881
      1.49556      2.70844      9.72226        -0.035020     -0.168116     -0.120291
      4.04844      4.78404      6.27610         0.020341     -0.094028     -0.050760
      3.48912      4.27328     13.95872        -0.049276     -0.429271     -0.347386
      4.50654      3.02370      4.31286         0.048007     -0.019957     -0.033311
      4.34341      3.66693     11.26079        -0.465000     -0.626126      1.310664
      2.14386      4.25717      4.55451        -0.059444      0.024216     -0.024537
      1.91160      3.96157     12.04044        -0.036458      0.036797     -0.099287
      2.57870      0.69806      8.34730         0.043279     -0.003312     -0.062796
      1.46722      0.69923     14.92654         0.181117      0.027609     -0.054564
      0.11021      1.42344      7.87481        -0.055769      0.020701     -0.069516
      8.73114      2.24991     15.42438         0.005045      0.062986     -0.008593
      0.46855      5.08377      2.57039        -0.005483     -0.000900     -0.009421
      0.66453      5.14960     10.10374        -0.248647      0.164100     -0.462596
      2.97805      7.24526      6.28421        -0.016832      0.069959     -0.050784
      3.69394      6.70590     13.22380         0.167333      0.226882     -0.247356
      1.58928      7.44464      2.49881         0.009093     -0.014060     -0.016771
      1.37728      7.59736      9.65529        -0.029107      0.095328     -0.012925
      4.08337      9.68223      6.28579         0.019291     -0.052078     -0.023831
      3.65095      9.19571     13.85233        -0.031470      0.173609      0.096095
      4.61780      7.90053      4.34818         0.033838      0.003112     -0.017722
      4.25961      8.49336     11.33067         0.217758     -0.008496     -0.183517
      2.24916      9.12422      4.50229        -0.042669      0.025652     -0.017363
      1.79918      8.42282     12.17220         0.047138     -0.103427     -0.005041
      2.67365      5.63953      8.39714         0.071124      0.024238     -0.105088
      0.25361      6.27231      7.66067        -0.028962      0.058228     -0.110175
      8.98565      5.25242     15.90555         0.121373     -0.187757      0.022299
      5.41072      9.63904      2.44869         0.004745     -0.010841     -0.025283
      5.58200      0.79556     10.34351         0.083328     -0.041224      0.197175
      7.93904      1.91280      6.00913        -0.029991      0.046357     -0.005807
      7.64039      1.95453     13.02579        -0.025749     -0.002751      0.023985
      6.31234      2.32119      2.53686        -0.016033      0.014042     -0.019288
      6.39338      3.17739      9.61049         0.079086     -0.076610      0.141731
      8.53974      4.34863      6.64330        -0.014400     -0.107161     -0.077898
      8.96662      4.18003     13.72715         0.067998      0.037406     -0.015157
      9.47558      3.22251      4.35528         0.073533     -0.024910     -0.042974
      9.19630      3.19497     11.41241         1.215102     -0.316129     -1.870515
      6.95325      3.96298      4.55802        -0.066103      0.017316     -0.029724
      6.85679      4.25149     12.05354         0.036373     -0.028325     -0.028249
      7.36775      0.96360      8.43014        -0.067141      0.020370      0.031236
      6.48588      0.99598     15.26425         0.208247      0.090840      0.074929
      4.92637      1.82554      7.91693         0.046297      0.009373      0.036509
      3.84579      1.44866     15.51878        -0.369003     -0.143782     -0.074874
      5.37401      4.77851      2.47698        -0.009658      0.011401     -0.048574
      5.70209      5.65574     10.26315        -0.186097      0.087862     -0.378680
      8.02405      6.79255      5.89061        -0.034174      0.059217     -0.039486
      8.12764      6.99467     13.72973         0.017574      0.083560     -0.170584
      6.35244      7.18407      2.51896         0.010535      0.005661     -0.023013
      6.29235      8.10836      9.62738        -0.003822      0.094068     -0.101026
      8.64195      9.21814      6.59683         0.007388     -0.049710     -0.027250
      8.63460      9.53633     13.90787        -0.169123      0.067162      0.093375
      9.57290      8.14634      4.28435         0.083249     -0.023513     -0.030220
      9.10077      8.08767     11.38626        -0.752965      0.320638      1.747554
      7.05564      8.87635      4.48975        -0.081692      0.044146     -0.048572
      6.73393      8.84034     12.16539         0.008730     -0.036708     -0.026650
      7.53745      6.07474      8.42896        -0.000780     -0.014745     -0.052103
      6.48489      5.68258     15.35704         0.110265      0.037168     -0.373582
      5.04257      6.65376      7.83014        -0.020866      0.016759     -0.090752
      4.11994      5.78893     15.86481        -0.402627      0.215874     -0.212513
      5.37697      3.41963     16.24187        -0.065698     -0.461637     -0.072770
      5.27600      2.62019     13.66848        -0.055195      0.205074     -0.255842
      8.07768      7.58631     16.36719         0.157922      0.226224      0.242492
      1.18162      3.56621     15.76732        -0.011725      0.000114     -0.007621
      1.69467      6.29425     14.72299         0.012061      0.109353      0.268590
      6.52433      4.87478     17.90451        -0.097278      0.243991      0.171373
      4.30569      5.99992     18.08763         1.580711     -1.878156      2.367943
      0.97890      1.10553      2.51757         0.002624     -0.015088     -0.005016
      1.91994      2.91559      1.70414         0.006298     -0.015644      0.007731
      0.90863      5.97807      2.57133         0.007336      0.004386      0.000410
      2.02044      7.69333      1.66475        -0.001968     -0.011229      0.024215
      5.74587      0.83143      2.53578         0.004861     -0.011542     -0.019741
      6.68857      2.58671      1.68167         0.003126     -0.011164      0.011387
      5.74850      5.70069      2.54215         0.014170      0.013769      0.000739
      6.74205      7.43679      1.66582         0.009065     -0.017027      0.020493
      5.98730      2.21779     13.12430         0.004484     -0.046043      0.023277
      0.78655      0.14082     14.50117         0.008962      0.015118     -0.005765
      7.49134      8.35339     16.28038        -0.037145      0.095845      0.002646
      1.44852      2.62213     15.80292        -0.037100      0.070560     -0.020231
      1.15279      5.98197     15.47029         0.109630     -0.026288      0.072683
      7.45438      5.14997     17.91756         0.030786      0.086603     -0.323283
      4.89566      6.02633     18.94121        -1.446008      0.733754     -2.643937
      3.96818      6.30165     17.15631        -0.135147      0.884017      0.140406
 -----------------------------------------------------------------------------------
    total drift:                                0.074915      0.031453      0.029192


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -845.0495807996 eV

  energy  without entropy=     -845.0620902165  energy(sigma->0) =     -845.05375061
 


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




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



volume of typ            1:     8.0 %

volume of typ            2:     5.1 %

volume of typ            3:     0.1 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.618   0.980   0.516   2.115
    2        0.619   0.978   0.513   2.110
    3        0.629   0.979   0.496   2.104
    4        0.627   0.982   0.503   2.113
    5        0.623   0.993   0.527   2.143
    6        0.619   0.975   0.509   2.103
    7        0.605   0.923   0.469   1.997
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.625   0.979   0.502   2.106
   11        0.627   0.983   0.505   2.115
   12        0.620   0.982   0.516   2.118
   13        0.619   0.975   0.508   2.102
   14        0.624   0.988   0.518   2.129
   15        0.619   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.619   0.944   0.468   2.031
   18        0.629   0.982   0.501   2.112
   19        0.623   0.987   0.519   2.128
   20        0.617   0.981   0.519   2.118
   21        0.637   1.034   0.560   2.231
   22        0.619   0.988   0.526   2.134
   23        0.621   0.988   0.524   2.133
   24        0.622   0.955   0.479   2.056
   25        0.629   0.983   0.500   2.112
   26        0.615   0.965   0.501   2.081
   27        0.617   0.981   0.518   2.116
   28        0.600   0.892   0.432   1.924
   29        0.623   0.954   0.472   2.048
   30        0.625   0.976   0.498   2.100
   31        0.595   0.881   0.434   1.910
   32        1.238   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   2.980   0.006   4.223
   36        1.238   2.972   0.010   4.220
   37        1.234   3.000   0.006   4.240
   38        1.233   2.996   0.005   4.234
   39        1.237   3.006   0.006   4.249
   40        1.235   2.990   0.006   4.230
   41        1.234   2.976   0.005   4.216
   42        1.234   2.991   0.005   4.230
   43        1.237   3.006   0.006   4.249
   44        1.235   2.991   0.006   4.232
   45        1.239   2.969   0.010   4.217
   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   3.001   0.005   4.239
   50        1.235   2.988   0.006   4.228
   51        1.236   2.993   0.006   4.235
   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   2.989   0.007   4.237
   56        1.235   2.991   0.006   4.231
   57        1.232   3.001   0.005   4.239
   58        1.234   2.992   0.005   4.231
   59        1.233   2.993   0.005   4.231
   60        1.236   2.989   0.006   4.231
   61        1.233   3.001   0.005   4.240
   62        1.240   2.949   0.006   4.195
   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   4.237
   66        1.242   2.991   0.007   4.240
   67        1.238   2.973   0.010   4.221
   68        1.236   2.989   0.006   4.231
   69        1.233   3.001   0.005   4.240
   70        1.241   2.999   0.007   4.247
   71        1.230   3.005   0.005   4.240
   72        1.233   3.024   0.006   4.262
   73        1.232   2.996   0.005   4.233
   74        1.238   2.996   0.006   4.240
   75        1.232   3.005   0.005   4.242
   76        1.241   2.948   0.007   4.196
   77        1.231   3.005   0.005   4.241
   78        1.243   2.974   0.007   4.224
   79        1.239   2.973   0.009   4.221
   80        1.234   3.001   0.006   4.241
   81        1.235   2.994   0.006   4.235
   82        1.229   2.970   0.004   4.203
   83        1.238   2.972   0.010   4.220
   84        1.234   2.998   0.006   4.238
   85        1.232   2.999   0.005   4.236
   86        1.234   2.945   0.005   4.183
   87        1.229   3.009   0.004   4.242
   88        1.238   2.959   0.006   4.202
   89        1.233   2.995   0.005   4.233
   90        1.229   2.978   0.004   4.212
   91        1.231   3.008   0.005   4.244
   92        1.239   2.991   0.006   4.236
   93        1.231   3.007   0.005   4.243
   94        1.235   2.970   0.005   4.210
   95        1.229   3.001   0.005   4.235
   96        1.244   2.988   0.010   4.243
   97        1.243   2.961   0.011   4.215
   98        1.245   2.956   0.011   4.212
   99        1.242   2.965   0.010   4.217
  100        1.241   2.947   0.010   4.198
  101        1.225   2.944   0.007   4.177
  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        0.148   0.006   0.000   0.154
  111        0.148   0.006   0.000   0.154
  112        0.153   0.006   0.000   0.160
  113        0.147   0.006   0.000   0.153
  114        0.150   0.006   0.000   0.156
  115        0.153   0.006   0.000   0.159
  116        0.127   0.004   0.000   0.132
  117        0.121   0.006   0.000   0.128
--------------------------------------------------
tot         108.01  239.25   16.06  363.32
 

 total amount of memory used by VASP MPI-rank0   426141. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12075. 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):     1089.456
                            User time (sec):      847.300
                          System time (sec):      242.157
                         Elapsed time (sec):     1090.464
  
                   Maximum memory used (kb):      960420.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       399118
                          Major page faults:            0
                 Voluntary context switches:        32901