./iterations/neb0_image05_iter68_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  21:18:19
 running on    3 total cores
 distrk:  each k-point on    3 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    3 groups


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


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

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

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

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

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

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

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

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


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


 ion  position               nearest neighbor table
   1  0.125  0.129  0.386-  46 1.62  37 1.62  44 1.63  33 1.63
   2  0.371  0.123  0.307-  77 1.62  54 1.63  44 1.63  34 1.63
   3  0.301  0.088  0.608-  55 1.63  45 1.63  35 1.64  78 1.64
   4  0.098  0.397  0.150-  48 1.61  71 1.62  42 1.63  36 1.67
   5  0.091  0.381  0.463-  43 1.59  37 1.62  49 1.63  72 1.63
   6  0.349  0.370  0.229-  42 1.63  38 1.63  40 1.63  34 1.63
   7  0.343  0.346  0.536-  39 1.63  43 1.64  35 1.66  41 1.67
   8  0.126  0.631  0.382-  61 1.62  53 1.62  60 1.63  49 1.63
   9  0.377  0.624  0.307-  93 1.62  38 1.62  50 1.63  60 1.63
  10  0.333  0.591  0.617-  39 1.62  94 1.63  51 1.65  99 1.65
  11  0.111  0.895  0.147-  32 1.61  87 1.62  58 1.63  52 1.67
  12  0.086  0.875  0.464-  53 1.62  33 1.62  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 1.61  55 1.62  57 1.62  59 1.64
  15  0.622  0.173  0.387-  75 1.62  77 1.62  68 1.63  64 1.63
  16  0.867  0.098  0.308-  46 1.62  75 1.62  85 1.62  65 1.62
  17  0.811  0.125  0.618-  66 1.64  76 1.65  47 1.65  86 1.66
  18  0.594  0.368  0.149-  79 1.61  73 1.63  40 1.63  67 1.67
  19  0.597  0.424  0.461-  41 1.62  80 1.62  74 1.63  68 1.63
  20  0.844  0.347  0.229-  71 1.62  73 1.62  65 1.62  69 1.62
  21  0.836  0.354  0.536-  72 1.58  70 1.61  74 1.61  66 1.64
  22  0.630  0.678  0.385-  91 1.61  93 1.62  80 1.62  84 1.62
  23  0.873  0.604  0.305-  69 1.62  91 1.62  61 1.62  81 1.62
  24  0.816  0.658  0.653-  92 1.61  97 1.65  82 1.67  62 1.69
  25  0.601  0.869  0.148-  63 1.61  56 1.63  89 1.63  83 1.66
  26  0.587  0.924  0.463-  84 1.62  64 1.62  57 1.62  90 1.66
  27  0.854  0.850  0.226-  87 1.62  89 1.62  81 1.63  85 1.63
  28  0.839  0.856  0.545-  82 1.64  90 1.64  88 1.69  86 1.72
  29  0.965  0.388  0.651-  98 1.62  70 1.63  62 1.66  47 1.67
  30  0.538  0.225  0.651-  95 1.61  78 1.63  96 1.66  76 1.68
  31  0.568  0.518  0.706-  95 1.66  92 1.67 100 1.68  94 1.73 101 2.07
  32  0.069  0.017  0.103- 102 1.00  11 1.61
  33  0.079  0.030  0.438-  12 1.62   1 1.63
  34  0.299  0.242  0.268-   2 1.63   6 1.63
  35  0.300  0.185  0.551-   3 1.64   7 1.66
  36  0.152  0.270  0.108- 103 0.97   4 1.67
  37  0.153  0.278  0.415-   1 1.62   5 1.62
  38  0.415  0.491  0.268-   9 1.62   6 1.63
  39  0.354  0.436  0.595-  10 1.62   7 1.63
  40  0.462  0.310  0.184-   6 1.63  18 1.63
  41  0.446  0.376  0.481-  19 1.62   7 1.67
  42  0.220  0.437  0.194-   6 1.63   4 1.63
  43  0.195  0.406  0.514-   5 1.59   7 1.64
  44  0.265  0.072  0.356-   1 1.63   2 1.63
  45  0.150  0.071  0.637- 111 0.97   3 1.63
  46  0.011  0.146  0.336-  16 1.62   1 1.62
  47  0.897  0.232  0.659-  17 1.65  29 1.67
  48  0.048  0.522  0.110- 104 1.00   4 1.61
  49  0.068  0.528  0.431-   5 1.63   8 1.63
  50  0.306  0.744  0.268-   9 1.63  13 1.63
  51  0.382  0.688  0.563-  14 1.61  10 1.65
  52  0.163  0.764  0.107- 105 0.97  11 1.67
  53  0.141  0.780  0.412-  12 1.62   8 1.62
  54  0.419  0.994  0.268-   2 1.63  13 1.63
  55  0.374  0.943  0.591-  14 1.62   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  0.862  0.519-  12 1.63  14 1.64
  60  0.274  0.579  0.358-   8 1.63   9 1.63
  61  0.026  0.644  0.327-  23 1.62   8 1.62
  62  0.923  0.539  0.680-  29 1.66  24 1.69
  63  0.555  0.989  0.105- 106 1.00  25 1.61
  64  0.573  0.082  0.442-  26 1.62  15 1.63
  65  0.815  0.196  0.256-  16 1.62  20 1.62
  66  0.783  0.202  0.557-  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  0.921  0.430  0.586-  21 1.61  29 1.63
  71  0.972  0.331  0.186-  20 1.62   4 1.62
  72  0.944  0.328  0.487-  21 1.58   5 1.63
  73  0.714  0.407  0.195-  20 1.62  18 1.63
  74  0.704  0.437  0.514-  21 1.61  19 1.63
  75  0.756  0.099  0.360-  15 1.62  16 1.62
  76  0.665  0.107  0.653-  17 1.65  30 1.68
  77  0.506  0.187  0.338-  15 1.62   2 1.62
  78  0.391  0.150  0.662-  30 1.63   3 1.64
  79  0.552  0.490  0.106- 108 1.00  18 1.61
  80  0.585  0.580  0.438-  19 1.62  22 1.62
  81  0.823  0.697  0.251-  23 1.62  27 1.63
  82  0.835  0.720  0.587-  28 1.64  24 1.67
  83  0.652  0.737  0.108- 109 0.97  25 1.66
  84  0.646  0.832  0.411-  26 1.62  22 1.62
  85  0.887  0.946  0.282-  16 1.62  27 1.63
  86  0.881  0.980  0.595-  17 1.66  28 1.72
  87  0.982  0.836  0.183-  27 1.62  11 1.62
  88  0.934  0.830  0.486-  12 1.63  28 1.69
  89  0.724  0.911  0.192-  27 1.62  25 1.63
  90  0.691  0.907  0.519-  28 1.64  26 1.66
  91  0.774  0.623  0.360-  22 1.61  23 1.62
  92  0.669  0.583  0.655-  24 1.61  31 1.67
  93  0.517  0.683  0.334-  22 1.62   9 1.62
  94  0.430  0.597  0.673-  10 1.63  31 1.73
  95  0.551  0.350  0.695-  30 1.61  31 1.66
  96  0.539  0.270  0.583- 110 0.98  30 1.66
  97  0.834  0.782  0.699- 112 0.97  24 1.65
  98  0.121  0.368  0.673- 113 0.98  29 1.62
  99  0.178  0.651  0.631- 114 0.97  10 1.65
 100  0.675  0.520  0.762- 115 0.97  31 1.68
 101  0.439  0.582  0.771- 116 0.97 117 1.00  31 2.07
 102  0.100  0.113  0.107-  32 1.00
 103  0.197  0.299  0.073-  36 0.97
 104  0.093  0.613  0.110-  48 1.00
 105  0.207  0.790  0.071-  52 0.97
 106  0.590  0.085  0.108-  63 1.00
 107  0.686  0.265  0.072-  67 0.97
 108  0.590  0.585  0.109-  79 1.00
 109  0.692  0.763  0.071-  83 0.97
 110  0.613  0.227  0.560-  96 0.98
 111  0.079  0.015  0.619-  45 0.97
 112  0.772  0.860  0.695-  97 0.97
 113  0.149  0.271  0.674-  98 0.98
 114  0.128  0.610  0.663-  99 0.97
 115  0.773  0.529  0.756- 100 0.97
 116  0.502  0.627  0.798- 101 0.97
 117  0.385  0.649  0.747- 101 1.00
 
  LATTYP: Found a simple tetragonal cell.
 ALAT       =     9.7443200000
 C/A-ratio  =     2.4042395980
  
  Lattice vectors:
  
 A1 = (   9.7443200000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   9.7443200000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  23.4276800000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The constrained configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :    2224.4997

  direct lattice vectors                    reciprocal lattice vectors
     9.744320000  0.000000000  0.000000000     0.102623888  0.000000000  0.000000000
     0.000000000  9.744320000  0.000000000     0.000000000  0.102623888  0.000000000
     0.000000000  0.000000000 23.427680000     0.000000000  0.000000000  0.042684551

  length of vectors
     9.744320000  9.744320000 23.427680000     0.102623888  0.102623888  0.042684551

  position of ions in fractional coordinates (direct lattice)
     0.125458640  0.129440610  0.386015120
     0.371127790  0.123339160  0.307150860
     0.301215960  0.087625540  0.608264260
     0.097837850  0.396884080  0.149675610
     0.090833690  0.381338180  0.462566510
     0.348877110  0.370226080  0.228628800
     0.342725130  0.345572530  0.536349030
     0.126263950  0.630565070  0.381973250
     0.377020630  0.623635060  0.306661370
     0.333226000  0.591394280  0.616686860
     0.110924510  0.895398760  0.146582620
     0.085695800  0.875370290  0.463563250
     0.357028540  0.871129810  0.228494140
     0.344288410  0.838549600  0.539216740
     0.622203930  0.172576020  0.386729050
     0.866874770  0.098288940  0.308200490
     0.810503850  0.124823200  0.617871590
     0.594074430  0.368386390  0.148537670
     0.597427490  0.424065810  0.460984870
     0.844310140  0.346934370  0.229486500
     0.836265710  0.354177390  0.536253190
     0.629582630  0.678201850  0.385145050
     0.873272220  0.604005720  0.305074550
     0.815831220  0.657929020  0.652503440
     0.601381020  0.868912000  0.147600060
     0.587447680  0.924258020  0.463225340
     0.854407730  0.849685990  0.226434890
     0.838542620  0.855957990  0.545472250
     0.964525420  0.388319070  0.651018700
     0.537911520  0.224545460  0.650958270
     0.567913810  0.517609770  0.706264820
     0.068880470  0.016597420  0.103352750
     0.078795040  0.030116140  0.438489050
     0.298766660  0.242137380  0.268415090
     0.300353980  0.184644010  0.551242000
     0.151710360  0.270056660  0.107601940
     0.153480100  0.277950270  0.414990090
     0.415466680  0.490956790  0.267892510
     0.353671050  0.435635130  0.594710910
     0.462478430  0.310303500  0.184092420
     0.445737650  0.376314110  0.480661710
     0.220011690  0.436887430  0.194407420
     0.195368300  0.406271780  0.513607080
     0.264636230  0.071637870  0.356300840
     0.149554100  0.070857680  0.636910660
     0.011309780  0.146078830  0.336132900
     0.896614700  0.232043150  0.658778900
     0.048084850  0.521716000  0.109715960
     0.068196260  0.528471950  0.431273550
     0.305619540  0.743536570  0.268238630
     0.381676180  0.687960730  0.562733470
     0.163098530  0.763997970  0.106660480
     0.141341520  0.779670260  0.412131620
     0.419051070  0.993628100  0.268306190
     0.374410470  0.943219570  0.591285630
     0.473896150  0.810783380  0.185600020
     0.437137360  0.871621810  0.483644420
     0.230817350  0.936363140  0.192178080
     0.184544450  0.861763980  0.519483310
     0.274380060  0.578750610  0.358428320
     0.026026410  0.643688400  0.326992240
     0.922986650  0.538816830  0.679796190
     0.555269620  0.989196100  0.104521440
     0.572846940  0.081643320  0.441507980
     0.814734990  0.196299270  0.256496980
     0.782955770  0.202369520  0.556583860
     0.647796590  0.238209030  0.108284560
     0.656113790  0.326076100  0.410219240
     0.876381810  0.446273250  0.283566260
     0.921172480  0.429677680  0.585932260
     0.972420920  0.330706880  0.185903040
     0.943760340  0.327880310  0.487133410
     0.713569880  0.406696550  0.194557140
     0.703661120  0.437469740  0.514352410
     0.756106810  0.098888730  0.359836870
     0.664882430  0.107477130  0.652751090
     0.505562790  0.187344010  0.337930610
     0.390633680  0.150406800  0.661646160
     0.551502030  0.490389150  0.105728730
     0.585170850  0.580413760  0.438077880
     0.823459700  0.697077910  0.251438030
     0.834863520  0.719559960  0.586543210
     0.651912480  0.737256710  0.107520710
     0.645745510  0.832111690  0.410940420
     0.886870190  0.946000990  0.281582690
     0.880918810  0.979587590  0.594945960
     0.982408670  0.836009010  0.182875660
     0.933956330  0.829988440  0.486017190
     0.724076780  0.910925840  0.191642820
     0.690630960  0.906933170  0.519264550
     0.773522520  0.623413830  0.359786520
     0.669285130  0.582860560  0.655482010
     0.517488120  0.682834440  0.334225970
     0.429889660  0.596880750  0.673495740
     0.551356310  0.350223840  0.695020180
     0.539158240  0.269826080  0.582661930
     0.833651620  0.782255890  0.699436360
     0.121003710  0.367736290  0.673222350
     0.178422540  0.650553240  0.630897160
     0.674919580  0.519764660  0.762416540
     0.438992670  0.582478880  0.771179830
     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
     0.612938070  0.226607570  0.560480090
     0.079099020  0.014684880  0.618963630
     0.772245960  0.860124070  0.695100510
     0.148504510  0.271027970  0.673970120
     0.127728160  0.610360360  0.662526900
     0.773194920  0.528588280  0.756030030
     0.501639630  0.627244220  0.797753830
     0.385004820  0.648757620  0.747366190

  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
   0.30121596  0.08762554  0.60826426
   0.09783785  0.39688408  0.14967561
   0.09083369  0.38133818  0.46256651
   0.34887711  0.37022608  0.22862880
   0.34272513  0.34557253  0.53634903
   0.12626395  0.63056507  0.38197325
   0.37702063  0.62363506  0.30666137
   0.33322600  0.59139428  0.61668686
   0.11092451  0.89539876  0.14658262
   0.08569580  0.87537029  0.46356325
   0.35702854  0.87112981  0.22849414
   0.34428841  0.83854960  0.53921674
   0.62220393  0.17257602  0.38672905
   0.86687477  0.09828894  0.30820049
   0.81050385  0.12482320  0.61787159
   0.59407443  0.36838639  0.14853767
   0.59742749  0.42406581  0.46098487
   0.84431014  0.34693437  0.22948650
   0.83626571  0.35417739  0.53625319
   0.62958263  0.67820185  0.38514505
   0.87327222  0.60400572  0.30507455
   0.81583122  0.65792902  0.65250344
   0.60138102  0.86891200  0.14760006
   0.58744768  0.92425802  0.46322534
   0.85440773  0.84968599  0.22643489
   0.83854262  0.85595799  0.54547225
   0.96452542  0.38831907  0.65101870
   0.53791152  0.22454546  0.65095827
   0.56791381  0.51760977  0.70626482
   0.06888047  0.01659742  0.10335275
   0.07879504  0.03011614  0.43848905
   0.29876666  0.24213738  0.26841509
   0.30035398  0.18464401  0.55124200
   0.15171036  0.27005666  0.10760194
   0.15348010  0.27795027  0.41499009
   0.41546668  0.49095679  0.26789251
   0.35367105  0.43563513  0.59471091
   0.46247843  0.31030350  0.18409242
   0.44573765  0.37631411  0.48066171
   0.22001169  0.43688743  0.19440742
   0.19536830  0.40627178  0.51360708
   0.26463623  0.07163787  0.35630084
   0.14955410  0.07085768  0.63691066
   0.01130978  0.14607883  0.33613290
   0.89661470  0.23204315  0.65877890
   0.04808485  0.52171600  0.10971596
   0.06819626  0.52847195  0.43127355
   0.30561954  0.74353657  0.26823863
   0.38167618  0.68796073  0.56273347
   0.16309853  0.76399797  0.10666048
   0.14134152  0.77967026  0.41213162
   0.41905107  0.99362810  0.26830619
   0.37441047  0.94321957  0.59128563
   0.47389615  0.81078338  0.18560002
   0.43713736  0.87162181  0.48364442
   0.23081735  0.93636314  0.19217808
   0.18454445  0.86176398  0.51948331
   0.27438006  0.57875061  0.35842832
   0.02602641  0.64368840  0.32699224
   0.92298665  0.53881683  0.67979619
   0.55526962  0.98919610  0.10452144
   0.57284694  0.08164332  0.44150798
   0.81473499  0.19629927  0.25649698
   0.78295577  0.20236952  0.55658386
   0.64779659  0.23820903  0.10828456
   0.65611379  0.32607610  0.41021924
   0.87638181  0.44627325  0.28356626
   0.92117248  0.42967768  0.58593226
   0.97242092  0.33070688  0.18590304
   0.94376034  0.32788031  0.48713341
   0.71356988  0.40669655  0.19455714
   0.70366112  0.43746974  0.51435241
   0.75610681  0.09888873  0.35983687
   0.66488243  0.10747713  0.65275109
   0.50556279  0.18734401  0.33793061
   0.39063368  0.15040680  0.66164616
   0.55150203  0.49038915  0.10572873
   0.58517085  0.58041376  0.43807788
   0.82345970  0.69707791  0.25143803
   0.83486352  0.71955996  0.58654321
   0.65191248  0.73725671  0.10752071
   0.64574551  0.83211169  0.41094042
   0.88687019  0.94600099  0.28158269
   0.88091881  0.97958759  0.59494596
   0.98240867  0.83600901  0.18287566
   0.93395633  0.82998844  0.48601719
   0.72407678  0.91092584  0.19164282
   0.69063096  0.90693317  0.51926455
   0.77352252  0.62341383  0.35978652
   0.66928513  0.58286056  0.65548201
   0.51748812  0.68283444  0.33422597
   0.42988966  0.59688075  0.67349574
   0.55135631  0.35022384  0.69502018
   0.53915824  0.26982608  0.58266193
   0.83365162  0.78225589  0.69943636
   0.12100371  0.36773629  0.67322235
   0.17842254  0.65055324  0.63089716
   0.67491958  0.51976466  0.76241654
   0.43899267  0.58247888  0.77117983
   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
   0.61293807  0.22660757  0.56048009
   0.07909902  0.01468488  0.61896363
   0.77224596  0.86012407  0.69510051
   0.14850451  0.27102797  0.67397012
   0.12772816  0.61036036  0.66252690
   0.77319492  0.52858828  0.75603003
   0.50163963  0.62724422  0.79775383
   0.38500482  0.64875762  0.74736619
 
 position of ions in cartesian coordinates  (Angst):
   1.22250913  1.26131072  9.04343871
   3.61638795  1.20185624  7.19583206
   2.93514470  0.85385130 14.25022044
   0.95336332  3.86736548  3.50655229
   0.88511254  3.71588125 10.83686017
   3.39957020  3.60760140  5.35624237
   3.33962334  3.36736932 12.56541344
   1.23035633  6.14442782  8.94874707
   3.67380967  6.07689959  7.18436444
   3.24706078  5.76273511 14.44754242
   1.08088392  8.72505205  3.43409071
   0.83504730  8.52988822 10.86021148
   3.47900034  8.48856763  5.35308759
   3.35485644  8.17109564 12.63259724
   6.06295420  1.68163596  9.06016443
   8.44710516  0.95775888  7.22042246
   7.89780888  1.21631720 14.47529789
   5.78885135  3.58967487  3.47989300
   5.82152464  4.13223295 10.79980602
   8.22722818  3.38063952  5.37633629
   8.14884068  3.45121782 12.56316813
   6.13485461  6.60861585  9.02305498
   8.50944396  5.88562502  7.14718893
   7.94972047  6.41107091 15.28664179
   5.86004910  8.46695658  3.45792697
   5.72427818  9.00626591 10.85229503
   8.32562233  8.27961219  5.30484414
   8.17102762  8.34072856 12.77914932
   9.39864434  3.78390528 15.25185778
   5.24158198  2.18804282 15.25044204
   5.53393390  5.04375523 16.54614620
   0.67119334  0.16173057  2.42131515
   0.76780408  0.29346131 10.27278115
   2.91127794  2.35946411  6.28834284
   2.92674529  1.79923032 12.91432118
   1.47831430  2.63151851  2.52086382
   1.49555921  2.70843637  9.72225503
   4.04844028  4.78404007  6.27610000
   3.44628389  4.24496811 13.93269689
   4.50653782  3.02369660  4.31285831
   4.34341030  3.66692511 11.26078873
   2.14386431  4.25717092  4.55451483
   1.90373123  3.95884223 12.03262232
   2.57870011  0.69806233  8.34730206
   1.45730301  0.69045991 14.92133913
   0.11020612  1.42343886  7.87481402
   8.73690055  2.26110271 15.43366126
   0.46855417  5.08376765  2.57039040
   0.66452618  5.14959979 10.10373872
   2.97805460  7.24525827  6.28420879
   3.71917483  6.70370950 13.18353966
   1.58928427  7.44464070  2.49880759
   1.37727700  7.59735651  9.65528771
   4.08336772  9.68223017  6.28579156
   3.64837543  9.19103332 13.85245053
   4.61779573  7.90053271  4.34817788
   4.25960632  8.49336184 11.33066671
   2.24915812  9.12422207  4.50228656
   1.79826018  8.39730399 12.17028875
   2.67364711  5.63953114  8.39714398
   0.25360967  6.27230575  7.66066956
   8.99387727  5.25040361 15.92604760
   5.41072486  9.63904334  2.44869485
   5.58200389  0.79555864 10.34350767
   7.93903846  1.91280290  6.00912917
   7.62937157  1.97195336 13.03946857
   6.31233727  2.32118502  2.53685602
   6.39338273  3.17738986  9.61048508
   8.53974480  4.34862936  6.64329960
   8.97619942  4.18691681 13.72703349
   9.47558062  3.22251366  4.35527693
   9.19630276  3.19497066 11.41240565
   6.95325325  3.96298133  4.55802242
   6.85669912  4.26284514 12.05008367
   7.36774671  0.96360343  8.43014304
   6.47882716  1.04729155 15.29244366
   4.92636561  1.82553998  7.91693019
   3.80645958  1.46561199 15.50083451
   5.37401226  4.77850880  2.47697885
   5.70209202  5.65573741 10.26314839
   8.02405482  6.79255022  5.89060971
   8.13517730  7.01162251 13.74134663
   6.35244382  7.18406530  2.51896079
   6.29235089  8.10836258  9.62738066
   8.64194693  9.21813637  6.59682915
   8.58395478  9.54541494 13.93820357
   9.57290445  8.14633932  4.28435244
   9.10076935  8.08767296 11.38625520
   7.05563585  8.87635288  4.48974666
   6.72972908  8.83744703 12.16516371
   7.53745096  6.07474385  8.42896346
   6.52172848  5.67957981 15.35642278
   5.04256984  6.65375729  7.83013907
   4.18898241  5.81619703 15.77844268
   5.37259232  3.41269317 16.28271037
   5.25373042  2.62927167 13.65041724
   8.12336815  7.62255171 16.38617122
   1.17909887  3.58334009 15.77203778
   1.73860632  6.33919895 14.78045678
   6.57663236  5.06475317 17.86165073
   4.27768505  5.67586060 18.06695428
   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
   5.97266469  2.20813668 13.13074819
   0.77076616  0.14309417 14.50088186
   7.52501175  8.38132418 16.28459232
   1.44707547  2.64098327 15.78955630
   1.24462406  5.94754666 15.52146820
   7.53425872  5.15073335 17.71202961
   4.88813708  6.11206840 18.68952145
   3.75161017  6.32170185 17.50905594
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   40373
 k-point  2 :   0.5000 0.0000 0.0000  plane waves:   40412
 k-point  3 :   0.0000 0.5000 0.0000  plane waves:   40412
 k-point  4 :   0.5000 0.5000 0.0000  plane waves:   40468

 maximum and minimum number of plane-waves per node :     40468    40373

 maximum number of plane-waves:     40468
 maximum index in each direction: 
   IXMAX=   15   IYMAX=   15   IZMAX=   38
   IXMIN=  -16   IYMIN=  -16   IZMIN=  -38

 The following grids will avoid any aliasing or wrap around errors in the Hartre
 e energy
  - symmetry arguments have not been applied
  - exchange correlation energies might require even more grid points
  - we recommend to set PREC=Normal or Accurate and rely on VASP defaults
 WARNING: aliasing errors must be expected set NGX to    64 to avoid them
 WARNING: aliasing errors must be expected set NGY to    64 to avoid them
 WARNING: aliasing errors must be expected set NGZ to   160 to avoid them

 serial   3D FFT for wavefunctions
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


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

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

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


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


 Maximum index for non-local projection operator         1345
 Maximum index for augmentation-charges         1364 (set IRDMAX)


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


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



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



 eigenvalue-minimisations  :  2901
 total energy-change (2. order) : 0.4227287E+04  (-0.2387648E+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  =     46177.11592213
  -Hartree energ DENC   =    -76284.54482827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.24375931
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.00938523
  eigenvalues    EBANDS =     -1938.59721005
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4227.28694476 eV

  energy without entropy =     4227.27755953  energy(sigma->0) =     4227.28381635


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




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



 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.4655610E+04  (-0.4559416E+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  =     46177.11592213
  -Hartree energ DENC   =    -76284.54482827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.24375931
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01707686
  eigenvalues    EBANDS =     -6594.21514980
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -428.32330336 eV

  energy without entropy =     -428.34038022  energy(sigma->0) =     -428.32899565


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5141964E+03  (-0.5119377E+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  =     46177.11592213
  -Hartree energ DENC   =    -76284.54482827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.24375931
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.07729040
  eigenvalues    EBANDS =     -7108.47173126
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -942.51967128 eV

  energy without entropy =     -942.59696168  energy(sigma->0) =     -942.54543475


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.1232537E+02  (-0.1227844E+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  =     46177.11592213
  -Hartree energ DENC   =    -76284.54482827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.24375931
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.08360598
  eigenvalues    EBANDS =     -7120.80341365
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -954.84503808 eV

  energy without entropy =     -954.92864406  energy(sigma->0) =     -954.87290674


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




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



 eigenvalue-minimisations  :  3201
 total energy-change (2. order) :-0.4054770E+00  (-0.4049434E+00)
 number of electron     560.0000133 magnetization 
 augmentation part       51.8960904 magnetization 

 Broyden mixing:
  rms(total) = 0.81150E+01    rms(broyden)= 0.81094E+01
  rms(prec ) = 0.84273E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46177.11592213
  -Hartree energ DENC   =    -76284.54482827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.24375931
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.08220504
  eigenvalues    EBANDS =     -7121.20748966
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.25051504 eV

  energy without entropy =     -955.33272008  energy(sigma->0) =     -955.27791672


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) : 0.1081400E+03  (-0.4699577E+02)
 number of electron     560.0000118 magnetization 
 augmentation part       42.2651879 magnetization 

 Broyden mixing:
  rms(total) = 0.37457E+01    rms(broyden)= 0.37433E+01
  rms(prec ) = 0.37793E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1345
  1.1345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46177.11592213
  -Hartree energ DENC   =    -77607.97000625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1800.00845461
  PAW double counting   =     45843.08542240   -45446.42959035
  entropy T*S    EENTRO =         0.12782024
  eigenvalues    EBANDS =     -5749.76566918
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.11047540 eV

  energy without entropy =     -847.23829564  energy(sigma->0) =     -847.15308215


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




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



 eigenvalue-minimisations  :  3552
 total energy-change (2. order) : 0.4855480E+00  (-0.1486218E+01)
 number of electron     560.0000112 magnetization 
 augmentation part       41.5701651 magnetization 

 Broyden mixing:
  rms(total) = 0.14639E+01    rms(broyden)= 0.14636E+01
  rms(prec ) = 0.14947E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2752
  1.2752  1.2752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46177.11592213
  -Hartree energ DENC   =    -77830.93383619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1811.17272923
  PAW double counting   =     65363.10181380   -64966.13450294
  entropy T*S    EENTRO =         0.11363348
  eigenvalues    EBANDS =     -5537.77785796
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.62492745 eV

  energy without entropy =     -846.73856093  energy(sigma->0) =     -846.66280527


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




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



 eigenvalue-minimisations  :  3399
 total energy-change (2. order) : 0.3701552E+00  (-0.1819736E+00)
 number of electron     560.0000113 magnetization 
 augmentation part       41.7891442 magnetization 

 Broyden mixing:
  rms(total) = 0.61857E+00    rms(broyden)= 0.61851E+00
  rms(prec ) = 0.63741E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4898
  1.0583  1.0583  2.3527

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46177.11592213
  -Hartree energ DENC   =    -77946.47615501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1815.02407871
  PAW double counting   =     75230.35487842   -74833.41980687
  entropy T*S    EENTRO =         0.01950035
  eigenvalues    EBANDS =     -5425.59036100
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.25477227 eV

  energy without entropy =     -846.27427262  energy(sigma->0) =     -846.26127239


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) : 0.9486591E-01  (-0.6994724E-01)
 number of electron     560.0000113 magnetization 
 augmentation part       41.7340304 magnetization 

 Broyden mixing:
  rms(total) = 0.12004E+00    rms(broyden)= 0.11999E+00
  rms(prec ) = 0.13482E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4392
  2.4715  1.2444  0.9616  1.0791

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46177.11592213
  -Hartree energ DENC   =    -78072.95167333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.34384730
  PAW double counting   =     82629.49988591   -82233.10176173
  entropy T*S    EENTRO =         0.02416383
  eigenvalues    EBANDS =     -5303.80746145
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.15990636 eV

  energy without entropy =     -846.18407019  energy(sigma->0) =     -846.16796097


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




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



 eigenvalue-minimisations  :  3156
 total energy-change (2. order) : 0.2082771E-01  (-0.1677963E-01)
 number of electron     560.0000112 magnetization 
 augmentation part       41.6787788 magnetization 

 Broyden mixing:
  rms(total) = 0.78338E-01    rms(broyden)= 0.78263E-01
  rms(prec ) = 0.89552E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3805
  2.5436  1.3645  1.0333  0.9805  0.9805

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46177.11592213
  -Hartree energ DENC   =    -78111.46993116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.44615288
  PAW double counting   =     82836.95563420   -82440.58162747
  entropy T*S    EENTRO =         0.04539029
  eigenvalues    EBANDS =     -5266.36779051
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.13907865 eV

  energy without entropy =     -846.18446894  energy(sigma->0) =     -846.15420874


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




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



 eigenvalue-minimisations  :  3129
 total energy-change (2. order) : 0.9793242E-02  (-0.2996121E-02)
 number of electron     560.0000112 magnetization 
 augmentation part       41.6958048 magnetization 

 Broyden mixing:
  rms(total) = 0.47138E-01    rms(broyden)= 0.47105E-01
  rms(prec ) = 0.58227E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3842
  2.5349  1.6911  1.0621  0.9454  1.0360  1.0360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46177.11592213
  -Hartree energ DENC   =    -78128.25034356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.61635966
  PAW double counting   =     82697.13672891   -82300.66404498
  entropy T*S    EENTRO =         0.04713216
  eigenvalues    EBANDS =     -5249.84821072
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.12928540 eV

  energy without entropy =     -846.17641756  energy(sigma->0) =     -846.14499612


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




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



 eigenvalue-minimisations  :  3210
 total energy-change (2. order) : 0.6041671E-02  (-0.1046277E-02)
 number of electron     560.0000112 magnetization 
 augmentation part       41.6829262 magnetization 

 Broyden mixing:
  rms(total) = 0.33932E-01    rms(broyden)= 0.33846E-01
  rms(prec ) = 0.45661E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3568
  2.5072  2.3773  0.9958  0.9958  1.0112  1.0112  0.5992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46177.11592213
  -Hartree energ DENC   =    -78144.53990499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.80766922
  PAW double counting   =     82435.14601120   -82038.64492933
  entropy T*S    EENTRO =         0.05081142
  eigenvalues    EBANDS =     -5233.77599438
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.12324373 eV

  energy without entropy =     -846.17405516  energy(sigma->0) =     -846.14018087


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




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



 eigenvalue-minimisations  :  3750
 total energy-change (2. order) : 0.4885663E-02  (-0.2542064E-03)
 number of electron     560.0000111 magnetization 
 augmentation part       41.6847852 magnetization 

 Broyden mixing:
  rms(total) = 0.30471E-01    rms(broyden)= 0.30172E-01
  rms(prec ) = 0.39914E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3596
  2.9077  2.5014  1.1236  1.1236  0.9033  0.9922  0.9922  0.3327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46177.11592213
  -Hartree energ DENC   =    -78160.01591740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.89385181
  PAW double counting   =     82214.36504805   -81817.80398662
  entropy T*S    EENTRO =         0.05930954
  eigenvalues    EBANDS =     -5218.44975658
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.11835807 eV

  energy without entropy =     -846.17766761  energy(sigma->0) =     -846.13812792


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




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



 eigenvalue-minimisations  :  3255
 total energy-change (2. order) : 0.4584683E-02  (-0.3181147E-03)
 number of electron     560.0000111 magnetization 
 augmentation part       41.6891287 magnetization 

 Broyden mixing:
  rms(total) = 0.27046E-01    rms(broyden)= 0.26957E-01
  rms(prec ) = 0.39184E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2090
  2.9084  2.5020  1.1235  1.1235  0.9030  0.9920  0.9920  0.3322  0.0044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46177.11592213
  -Hartree energ DENC   =    -78170.95229061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.93334243
  PAW double counting   =     82128.01148916   -81731.40926958
  entropy T*S    EENTRO =         0.07699689
  eigenvalues    EBANDS =     -5207.60713480
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.11377339 eV

  energy without entropy =     -846.19077028  energy(sigma->0) =     -846.13943902


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




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



 eigenvalue-minimisations  :  3075
 total energy-change (2. order) :-0.8274914E-03  (-0.3722467E-03)
 number of electron     560.0000111 magnetization 
 augmentation part       41.6902425 magnetization 

 Broyden mixing:
  rms(total) = 0.24551E-01    rms(broyden)= 0.24549E-01
  rms(prec ) = 0.35779E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1158
  2.8872  2.5099  1.0036  1.0036  1.1101  1.1101  0.8832  0.2969  0.2477  0.1060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46177.11592213
  -Hartree energ DENC   =    -78170.60770629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.93070992
  PAW double counting   =     82131.95935507   -81735.35704309
  entropy T*S    EENTRO =         0.07351880
  eigenvalues    EBANDS =     -5207.94652842
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.11460088 eV

  energy without entropy =     -846.18811968  energy(sigma->0) =     -846.13910715


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




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



 eigenvalue-minimisations  :  3165
 total energy-change (2. order) : 0.2291656E-03  (-0.7965816E-05)
 number of electron     560.0000111 magnetization 
 augmentation part       41.6897384 magnetization 

 Broyden mixing:
  rms(total) = 0.24689E-01    rms(broyden)= 0.24688E-01
  rms(prec ) = 0.36467E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0973
  2.8461  2.5065  1.0156  1.0156  1.1037  1.1037  0.8743  0.5366  0.3694  0.3494
  0.3494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46177.11592213
  -Hartree energ DENC   =    -78170.78544258
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.93471907
  PAW double counting   =     82136.97778247   -81740.37731746
  entropy T*S    EENTRO =         0.07499893
  eigenvalues    EBANDS =     -5207.77220528
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.11437171 eV

  energy without entropy =     -846.18937064  energy(sigma->0) =     -846.13937136


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




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



 eigenvalue-minimisations  :  2418
 total energy-change (2. order) : 0.1085636E-03  (-0.2876877E-05)
 number of electron     560.0000111 magnetization 
 augmentation part       41.6893479 magnetization 

 Broyden mixing:
  rms(total) = 0.24763E-01    rms(broyden)= 0.24763E-01
  rms(prec ) = 0.36641E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0249
  2.8422  2.5055  1.1038  1.1038  1.0147  1.0147  0.8727  0.5652  0.3652  0.3428
  0.3428  0.2258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46177.11592213
  -Hartree energ DENC   =    -78170.91350014
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.93742718
  PAW double counting   =     82138.16314197   -81741.56211028
  entropy T*S    EENTRO =         0.07537196
  eigenvalues    EBANDS =     -5207.64768696
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.11426315 eV

  energy without entropy =     -846.18963511  energy(sigma->0) =     -846.13938714


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) : 0.4799414E-04  (-0.1831504E-04)
 number of electron     560.0000111 magnetization 
 augmentation part       41.6890131 magnetization 

 Broyden mixing:
  rms(total) = 0.24875E-01    rms(broyden)= 0.24874E-01
  rms(prec ) = 0.36752E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1993
  2.9805  2.4990  1.3355  1.3355  1.0335  1.0335  1.1137  1.1137  0.9100  0.7383
  0.7383  0.4031  0.3568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46177.11592213
  -Hartree energ DENC   =    -78170.90071302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.93963160
  PAW double counting   =     82150.97779856   -81754.37545526
  entropy T*S    EENTRO =         0.07547802
  eigenvalues    EBANDS =     -5207.66404817
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.11421516 eV

  energy without entropy =     -846.18969317  energy(sigma->0) =     -846.13937449


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




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



 eigenvalue-minimisations  :  2976
 total energy-change (2. order) :-0.6176974E-02  (-0.2271353E-02)
 number of electron     560.0000110 magnetization 
 augmentation part       41.6828122 magnetization 

 Broyden mixing:
  rms(total) = 0.68242E-01    rms(broyden)= 0.68219E-01
  rms(prec ) = 0.73698E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2412
  2.9376  2.5019  1.5826  1.5826  1.2117  1.2117  1.1475  1.1475  0.9180  0.8375
  0.8375  0.6973  0.4065  0.3578

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46177.11592213
  -Hartree energ DENC   =    -78178.95733432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.02244958
  PAW double counting   =     82242.40231276   -81845.77258870
  entropy T*S    EENTRO =         0.06854252
  eigenvalues    EBANDS =     -5199.71686709
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.12039213 eV

  energy without entropy =     -846.18893465  energy(sigma->0) =     -846.14323963


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.8298549E-02  (-0.7206873E-03)
 number of electron     560.0000111 magnetization 
 augmentation part       41.6801491 magnetization 

 Broyden mixing:
  rms(total) = 0.87354E-01    rms(broyden)= 0.87333E-01
  rms(prec ) = 0.90720E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2351
  3.1089  2.5339  1.5453  1.5453  0.4068  1.3636  1.3636  1.1322  1.1322  0.8986
  0.8986  0.8924  0.6737  0.6737  0.3576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46177.11592213
  -Hartree energ DENC   =    -78187.53008885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.05810724
  PAW double counting   =     82336.96889805   -81940.33440486
  entropy T*S    EENTRO =         0.05663825
  eigenvalues    EBANDS =     -5191.18093362
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.12869068 eV

  energy without entropy =     -846.18532892  energy(sigma->0) =     -846.14757009


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




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



 eigenvalue-minimisations  :  3282
 total energy-change (2. order) : 0.3372385E-04  (-0.2229134E-03)
 number of electron     560.0000111 magnetization 
 augmentation part       41.6789249 magnetization 

 Broyden mixing:
  rms(total) = 0.75560E-01    rms(broyden)= 0.75557E-01
  rms(prec ) = 0.78315E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2750
  3.2348  2.5621  1.6841  1.6841  1.5423  1.5423  0.4069  0.9871  0.9871  1.0819
  1.0819  0.8594  0.8594  0.7647  0.7647  0.3577

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46177.11592213
  -Hartree energ DENC   =    -78195.18079022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.08029454
  PAW double counting   =     82309.35093265   -81912.72555077
  entropy T*S    EENTRO =         0.05339366
  eigenvalues    EBANDS =     -5183.54002993
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.12865696 eV

  energy without entropy =     -846.18205061  energy(sigma->0) =     -846.14645484


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) : 0.3137421E-02  (-0.1420609E-02)
 number of electron     560.0000111 magnetization 
 augmentation part       41.6846556 magnetization 

 Broyden mixing:
  rms(total) = 0.31701E-01    rms(broyden)= 0.31681E-01
  rms(prec ) = 0.33514E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3145
  3.7160  2.5975  1.6867  1.6867  1.7118  1.7118  0.4069  1.1408  1.1408  1.0822
  1.0822  0.8968  0.8968  0.7642  0.7339  0.7339  0.3577

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46177.11592213
  -Hartree energ DENC   =    -78199.46505288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.04556269
  PAW double counting   =     82219.44062091   -81822.82859513
  entropy T*S    EENTRO =         0.05020757
  eigenvalues    EBANDS =     -5179.20135582
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.12551953 eV

  energy without entropy =     -846.17572711  energy(sigma->0) =     -846.14225539


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




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



 eigenvalue-minimisations  :  3138
 total energy-change (2. order) :-0.3132591E-02  (-0.1941423E-03)
 number of electron     560.0000112 magnetization 
 augmentation part       41.6847616 magnetization 

 Broyden mixing:
  rms(total) = 0.31288E-01    rms(broyden)= 0.31280E-01
  rms(prec ) = 0.32514E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3201
  4.0513  1.7054  1.7054  2.6214  2.0544  0.4069  1.3538  1.3538  1.0885  1.0885
  1.0204  0.9550  0.9550  0.8795  0.8795  0.6428  0.6428  0.3577

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46177.11592213
  -Hartree energ DENC   =    -78204.25710340
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.05353625
  PAW double counting   =     82236.87850746   -81840.26979600
  entropy T*S    EENTRO =         0.04707164
  eigenvalues    EBANDS =     -5174.41396119
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.12865213 eV

  energy without entropy =     -846.17572376  energy(sigma->0) =     -846.14434267


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.9006934E-03  (-0.3773122E-04)
 number of electron     560.0000112 magnetization 
 augmentation part       41.6871245 magnetization 

 Broyden mixing:
  rms(total) = 0.21912E-01    rms(broyden)= 0.21904E-01
  rms(prec ) = 0.22912E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3818
  4.5728  1.6997  1.6997  2.6795  2.0664  1.8477  1.8477  0.4069  1.0531  1.0531
  1.0552  1.0552  0.9245  0.9245  0.9380  0.6989  0.6869  0.6869  0.3577

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46177.11592213
  -Hartree energ DENC   =    -78206.33058702
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.03734564
  PAW double counting   =     82230.79255041   -81834.18673550
  entropy T*S    EENTRO =         0.04449476
  eigenvalues    EBANDS =     -5172.31971424
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.12955282 eV

  energy without entropy =     -846.17404758  energy(sigma->0) =     -846.14438441


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




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



 eigenvalue-minimisations  :  3246
 total energy-change (2. order) :-0.1138934E-02  (-0.1256129E-03)
 number of electron     560.0000112 magnetization 
 augmentation part       41.6884408 magnetization 

 Broyden mixing:
  rms(total) = 0.97082E-02    rms(broyden)= 0.96968E-02
  rms(prec ) = 0.10775E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4022
  5.0866  1.6905  1.6905  2.6105  2.1864  2.1864  0.4069  1.2764  1.2764  1.1720
  1.1720  1.0263  1.0263  0.9336  0.9336  0.8209  0.8209  0.6847  0.6847  0.3577

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46177.11592213
  -Hartree energ DENC   =    -78208.46543843
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.02716198
  PAW double counting   =     82211.29416030   -81814.69510649
  entropy T*S    EENTRO =         0.04185270
  eigenvalues    EBANDS =     -5170.16641494
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.13069175 eV

  energy without entropy =     -846.17254445  energy(sigma->0) =     -846.14464265


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




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



 eigenvalue-minimisations  :  3453
 total energy-change (2. order) :-0.8182766E-03  (-0.3993711E-04)
 number of electron     560.0000112 magnetization 
 augmentation part       41.6883216 magnetization 

 Broyden mixing:
  rms(total) = 0.10267E-01    rms(broyden)= 0.10265E-01
  rms(prec ) = 0.11350E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4337
  4.8275  2.8090  2.8090  2.5608  1.6909  1.6909  1.4836  1.4836  0.4069  1.1465
  1.1465  0.9915  0.9915  0.8572  0.8572  0.9443  0.9443  0.7226  0.6932  0.6932
  0.3577

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46177.11592213
  -Hartree energ DENC   =    -78209.34139360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.03132027
  PAW double counting   =     82220.36797992   -81823.76798456
  entropy T*S    EENTRO =         0.04055146
  eigenvalues    EBANDS =     -5169.29507664
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.13151003 eV

  energy without entropy =     -846.17206149  energy(sigma->0) =     -846.14502718


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




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



 eigenvalue-minimisations  :  3921
 total energy-change (2. order) :-0.1287800E-02  (-0.1435475E-03)
 number of electron     560.0000112 magnetization 
 augmentation part       41.6872846 magnetization 

 Broyden mixing:
  rms(total) = 0.17239E-01    rms(broyden)= 0.17237E-01
  rms(prec ) = 0.18378E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4284
  5.0130  2.8754  2.8754  1.6891  1.6891  2.5729  1.5868  1.5868  0.4069  0.9242
  0.9242  1.1216  1.1216  1.0004  1.0004  0.9357  0.9357  0.3577  0.7211  0.7211
  0.6833  0.6833

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46177.11592213
  -Hartree energ DENC   =    -78209.82261265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.03840867
  PAW double counting   =     82248.23219774   -81851.62950378
  entropy T*S    EENTRO =         0.03889571
  eigenvalues    EBANDS =     -5168.82327664
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.13279783 eV

  energy without entropy =     -846.17169354  energy(sigma->0) =     -846.14576307


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




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



 eigenvalue-minimisations  :  3174
 total energy-change (2. order) :-0.5901488E-03  (-0.1149140E-03)
 number of electron     560.0000112 magnetization 
 augmentation part       41.6870750 magnetization 

 Broyden mixing:
  rms(total) = 0.17822E-01    rms(broyden)= 0.17821E-01
  rms(prec ) = 0.19225E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4188
  5.1327  3.1411  3.1411  2.5866  1.6893  1.6893  1.6360  1.6360  0.4069  0.9671
  0.9671  1.0685  1.0685  1.0025  1.0025  0.9319  0.9319  0.7675  0.7675  0.6860
  0.6860  0.3577  0.3691

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46177.11592213
  -Hartree energ DENC   =    -78210.65732491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.04008932
  PAW double counting   =     82241.56256315   -81844.96196618
  entropy T*S    EENTRO =         0.03837450
  eigenvalues    EBANDS =     -5167.98821698
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.13338798 eV

  energy without entropy =     -846.17176248  energy(sigma->0) =     -846.14617948


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




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



 eigenvalue-minimisations  :  3282
 total energy-change (2. order) :-0.3405813E-03  (-0.1508079E-04)
 number of electron     560.0000112 magnetization 
 augmentation part       41.6871656 magnetization 

 Broyden mixing:
  rms(total) = 0.16886E-01    rms(broyden)= 0.16886E-01
  rms(prec ) = 0.18484E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3652
  5.1622  3.1069  3.1069  2.5895  1.6892  1.6892  1.6336  1.6336  0.4069  0.9653
  0.9653  1.0673  1.0673  1.0128  1.0128  0.9243  0.9243  0.7706  0.7706  0.6882
  0.6882  0.3577  0.4024  0.1286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46177.11592213
  -Hartree energ DENC   =    -78211.02898100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.03974370
  PAW double counting   =     82235.88680140   -81839.28704572
  entropy T*S    EENTRO =         0.03806221
  eigenvalues    EBANDS =     -5167.61540228
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.13372856 eV

  energy without entropy =     -846.17179077  energy(sigma->0) =     -846.14641596


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




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



 eigenvalue-minimisations  :  3021
 total energy-change (2. order) : 0.2244091E-03  (-0.2195901E-04)
 number of electron     560.0000112 magnetization 
 augmentation part       41.6872881 magnetization 

 Broyden mixing:
  rms(total) = 0.18389E-01    rms(broyden)= 0.18389E-01
  rms(prec ) = 0.19857E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3696
  5.0425  3.1719  3.1719  2.5431  1.6914  1.6914  1.7550  1.7550  0.4069  0.7303
  0.7303  0.9723  0.9723  1.0522  1.0522  1.0433  1.0433  0.8512  0.8512  0.7751
  0.7751  0.6657  0.6657  0.3577  0.4718

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46177.11592213
  -Hartree energ DENC   =    -78210.89157726
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.03930953
  PAW double counting   =     82234.77032854   -81838.17093843
  entropy T*S    EENTRO =         0.03826910
  eigenvalues    EBANDS =     -5167.75198877
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.13350415 eV

  energy without entropy =     -846.17177326  energy(sigma->0) =     -846.14626052


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




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



 eigenvalue-minimisations  :  2058
 total energy-change (2. order) :-0.1426645E-03  (-0.8199347E-06)
 number of electron     560.0000112 magnetization 
 augmentation part       41.6871386 magnetization 

 Broyden mixing:
  rms(total) = 0.19328E-01    rms(broyden)= 0.19328E-01
  rms(prec ) = 0.20795E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4119
  4.8857  3.2031  3.2031  2.5415  1.6978  1.6978  2.0313  2.0313  1.4249  1.4249
  0.4069  0.9935  0.9935  1.0306  1.0306  1.0603  1.0603  0.8515  0.8515  0.7979
  0.7979  0.6771  0.6771  0.3577  0.4907  0.4907

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46177.11592213
  -Hartree energ DENC   =    -78210.94117047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.04095139
  PAW double counting   =     82236.69694174   -81840.09716357
  entropy T*S    EENTRO =         0.03816892
  eigenvalues    EBANDS =     -5167.70446796
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.13364682 eV

  energy without entropy =     -846.17181574  energy(sigma->0) =     -846.14636979


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




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



 eigenvalue-minimisations  :  3993
 total energy-change (2. order) :-0.1204012E-02  (-0.1005928E-03)
 number of electron     560.0000112 magnetization 
 augmentation part       41.6860997 magnetization 

 Broyden mixing:
  rms(total) = 0.29385E-01    rms(broyden)= 0.29384E-01
  rms(prec ) = 0.31053E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3857
  5.1265  3.2968  3.2968  2.5595  1.6299  1.6948  1.6948  1.6939  1.6939  0.4069
  0.9868  0.9868  1.0469  1.0469  1.0137  1.0137  1.0740  1.0740  0.8715  0.8715
  0.8131  0.8131  0.6887  0.6887  0.3577  0.4871  0.4871

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46177.11592213
  -Hartree energ DENC   =    -78211.06689171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.04784322
  PAW double counting   =     82253.45544129   -81856.85247525
  entropy T*S    EENTRO =         0.03762139
  eigenvalues    EBANDS =     -5167.58948291
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.13485083 eV

  energy without entropy =     -846.17247222  energy(sigma->0) =     -846.14739129


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




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



 eigenvalue-minimisations  :  4407
 total energy-change (2. order) : 0.1562665E-02  (-0.5316739E-04)
 number of electron     560.0000112 magnetization 
 augmentation part       41.6865176 magnetization 

 Broyden mixing:
  rms(total) = 0.22918E-01    rms(broyden)= 0.22918E-01
  rms(prec ) = 0.24297E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3966
  5.4046  3.0250  3.1403  3.1403  2.5490  1.6952  1.6952  1.7071  1.7071  0.4069
  0.9989  0.9989  1.0611  1.0611  1.0118  1.0118  1.0740  1.0740  0.8731  0.8731
  0.8179  0.8179  0.6869  0.6869  0.3577  0.4802  0.4802  0.2684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46177.11592213
  -Hartree energ DENC   =    -78210.40629766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.04517176
  PAW double counting   =     82251.80549547   -81855.20421501
  entropy T*S    EENTRO =         0.03866486
  eigenvalues    EBANDS =     -5168.24520071
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.13328816 eV

  energy without entropy =     -846.17195302  energy(sigma->0) =     -846.14617645


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




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



 eigenvalue-minimisations  :  4263
 total energy-change (2. order) : 0.8217212E-03  (-0.1354256E-03)
 number of electron     560.0000112 magnetization 
 augmentation part       41.6868196 magnetization 

 Broyden mixing:
  rms(total) = 0.15677E-01    rms(broyden)= 0.15676E-01
  rms(prec ) = 0.16748E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4083
  5.4932  3.7798  2.9347  2.9347  2.5887  1.6958  1.6958  1.8874  1.8874  0.4069
  1.0948  1.0948  1.0557  1.0557  1.0796  1.0796  1.0023  1.0023  0.8821  0.8821
  0.8550  0.7886  0.6843  0.6843  0.3577  0.5420  0.5420  0.4271  0.4271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46177.11592213
  -Hartree energ DENC   =    -78210.11448546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.04215343
  PAW double counting   =     82244.15010524   -81847.55105605
  entropy T*S    EENTRO =         0.03977347
  eigenvalues    EBANDS =     -5168.53205019
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.13246644 eV

  energy without entropy =     -846.17223991  energy(sigma->0) =     -846.14572427


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




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



 eigenvalue-minimisations  :  3255
 total energy-change (2. order) : 0.2492098E-04  (-0.3293144E-04)
 number of electron     560.0000112 magnetization 
 augmentation part       41.6865200 magnetization 

 Broyden mixing:
  rms(total) = 0.17716E-01    rms(broyden)= 0.17716E-01
  rms(prec ) = 0.18677E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5009
  6.7877  5.9160  3.0028  3.0028  2.4871  1.6959  1.6959  1.7822  1.7822  0.4069
  1.0847  1.0847  1.1763  1.1763  0.9909  0.9909  1.0055  1.0055  0.9390  0.7914
  0.7914  0.8184  0.8184  0.6948  0.6948  0.3577  0.5918  0.5918  0.4310  0.4310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46177.11592213
  -Hartree energ DENC   =    -78209.95926002
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.04430817
  PAW double counting   =     82251.44112789   -81854.84059107
  entropy T*S    EENTRO =         0.04032557
  eigenvalues    EBANDS =     -5168.69144519
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.13244152 eV

  energy without entropy =     -846.17276709  energy(sigma->0) =     -846.14588338


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




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



 eigenvalue-minimisations  :  4614
 total energy-change (2. order) : 0.1350426E-02  (-0.8806559E-04)
 number of electron     560.0000112 magnetization 
 augmentation part       41.6870917 magnetization 

 Broyden mixing:
  rms(total) = 0.11459E-01    rms(broyden)= 0.11443E-01
  rms(prec ) = 0.12915E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5269
  8.2804  6.1047  2.8585  2.8585  1.6960  1.6960  2.5394  2.1759  0.4069  1.1983
  1.1983  1.5051  0.8920  0.8920  1.1667  1.1667  0.9431  0.9431  1.0196  1.0196
  0.9293  0.8239  0.8239  0.7094  0.6976  0.6976  0.3577  0.5135  0.5135  0.3536
  0.3536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46177.11592213
  -Hartree energ DENC   =    -78209.05076395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.04139203
  PAW double counting   =     82249.95497359   -81853.35612213
  entropy T*S    EENTRO =         0.04693333
  eigenvalues    EBANDS =     -5169.60059708
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.13109109 eV

  energy without entropy =     -846.17802442  energy(sigma->0) =     -846.14673554


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




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



 eigenvalue-minimisations  :  3228
 total energy-change (2. order) : 0.3370499E-03  (-0.1590209E-03)
 number of electron     560.0000112 magnetization 
 augmentation part       41.6867203 magnetization 

 Broyden mixing:
  rms(total) = 0.12597E-01    rms(broyden)= 0.12588E-01
  rms(prec ) = 0.14401E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4804
  8.3088  6.1094  2.8512  2.8512  2.5405  1.6960  1.6960  2.1783  0.4069  1.1995
  1.1995  1.5110  0.8912  0.8912  1.1637  1.1637  0.9438  0.9438  1.0201  1.0201
  0.9282  0.8239  0.8239  0.6978  0.6978  0.7088  0.3577  0.5137  0.5137  0.0147
  0.3535  0.3535

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46177.11592213
  -Hartree energ DENC   =    -78208.73793872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.04278151
  PAW double counting   =     82253.58836041   -81856.98883306
  entropy T*S    EENTRO =         0.05071565
  eigenvalues    EBANDS =     -5169.91893296
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.13075404 eV

  energy without entropy =     -846.18146970  energy(sigma->0) =     -846.14765926


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.3513709E-03  (-0.4487195E-04)
 number of electron     560.0000112 magnetization 
 augmentation part       41.6866282 magnetization 

 Broyden mixing:
  rms(total) = 0.10423E-01    rms(broyden)= 0.10422E-01
  rms(prec ) = 0.11855E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4530
  7.7137  6.1706  2.8695  2.8695  2.6425  1.6959  1.6959  2.2659  1.1897  1.1897
  0.4069  1.3061  1.1253  1.1253  1.0908  1.0908  0.8956  0.8956  0.9686  0.9686
  0.4818  0.9192  0.8091  0.8091  0.7024  0.7024  0.6465  0.6465  0.3577  0.4866
  0.4866  0.3620  0.3620

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46177.11592213
  -Hartree energ DENC   =    -78208.87463471
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.04346526
  PAW double counting   =     82255.15591450   -81858.55603794
  entropy T*S    EENTRO =         0.04849670
  eigenvalues    EBANDS =     -5169.78140236
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.13110542 eV

  energy without entropy =     -846.17960212  energy(sigma->0) =     -846.14727098


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




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



 eigenvalue-minimisations  :  2985
 total energy-change (2. order) :-0.1840458E-03  (-0.2312421E-05)
 number of electron     560.0000112 magnetization 
 augmentation part       41.6866065 magnetization 

 Broyden mixing:
  rms(total) = 0.99609E-02    rms(broyden)= 0.99594E-02
  rms(prec ) = 0.11177E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4403
  6.4177  5.7240  2.8972  2.8972  2.6635  1.6954  1.6954  1.4588  2.1204  1.3426
  1.3426  0.4069  1.3518  1.3518  1.2842  0.9355  0.9355  1.1177  1.1177  0.9703
  0.9703  0.7618  0.7618  0.9010  0.8220  0.7880  0.7880  0.6957  0.6957  0.3577
  0.4910  0.4910  0.3597  0.3597

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46177.11592213
  -Hartree energ DENC   =    -78209.04752715
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.04328283
  PAW double counting   =     82253.62882141   -81857.02947425
  entropy T*S    EENTRO =         0.04700906
  eigenvalues    EBANDS =     -5169.60649448
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.13128946 eV

  energy without entropy =     -846.17829852  energy(sigma->0) =     -846.14695915


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




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



 eigenvalue-minimisations  :  4524
 total energy-change (2. order) :-0.8017531E-03  ( 0.1816978E-04)
 number of electron     560.0000112 magnetization 
 augmentation part       41.6872677 magnetization 

 Broyden mixing:
  rms(total) = 0.67633E-02    rms(broyden)= 0.67378E-02
  rms(prec ) = 0.76331E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4234
  7.1121  4.0414  2.2144  2.7903  2.7903  2.7130  1.6953  1.6953  2.4435  1.6445
  1.6445  0.4069  1.1895  1.1895  1.1602  1.1602  0.9766  0.9766  1.0413  1.0413
  0.7734  0.7734  0.9288  0.9288  0.7967  0.7967  0.7211  0.7211  0.6897  0.6897
  0.3577  0.4979  0.4979  0.3595  0.3595

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46177.11592213
  -Hartree energ DENC   =    -78210.15169990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.03736900
  PAW double counting   =     82236.88373037   -81840.28893408
  entropy T*S    EENTRO =         0.04139561
  eigenvalues    EBANDS =     -5168.48704533
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.13209121 eV

  energy without entropy =     -846.17348682  energy(sigma->0) =     -846.14588975


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




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



 eigenvalue-minimisations  :  3246
 total energy-change (2. order) :-0.3633721E-03  (-0.9672444E-04)
 number of electron     560.0000112 magnetization 
 augmentation part       41.6878377 magnetization 

 Broyden mixing:
  rms(total) = 0.67822E-02    rms(broyden)= 0.67774E-02
  rms(prec ) = 0.80045E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3874
  7.1789  3.3307  2.8217  2.8040  2.5445  2.5445  2.5032  1.6951  1.6951  1.7395
  1.7395  0.4069  1.1791  1.1791  1.1209  1.1209  1.1397  1.1397  0.9574  0.9574
  0.7933  0.7933  0.8997  0.8997  0.7560  0.7560  0.7415  0.7415  0.6889  0.6889
  0.4957  0.4957  0.3577  0.3619  0.3619  0.3183

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46177.11592213
  -Hartree energ DENC   =    -78210.57806297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.03565782
  PAW double counting   =     82230.66452021   -81834.07162835
  entropy T*S    EENTRO =         0.04035253
  eigenvalues    EBANDS =     -5168.05638695
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.13245459 eV

  energy without entropy =     -846.17280712  energy(sigma->0) =     -846.14590543


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




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



 eigenvalue-minimisations  :  3147
 total energy-change (2. order) :-0.9854837E-04  (-0.3648313E-04)
 number of electron     560.0000112 magnetization 
 augmentation part       41.6878794 magnetization 

 Broyden mixing:
  rms(total) = 0.85797E-02    rms(broyden)= 0.85789E-02
  rms(prec ) = 0.97655E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3670
  7.1499  3.0672  3.0672  2.9515  2.5390  2.5390  2.5021  1.6950  1.6950  1.8226
  1.8226  0.4069  1.1409  1.1409  1.1572  1.1572  1.1002  1.1002  0.9611  0.9611
  0.7777  0.7777  0.9052  0.9052  0.8051  0.8051  0.7101  0.7101  0.6807  0.6807
  0.3577  0.4977  0.4977  0.3864  0.3864  0.3591  0.3591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46177.11592213
  -Hartree energ DENC   =    -78210.58227524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.03550127
  PAW double counting   =     82231.02055080   -81834.42771746
  entropy T*S    EENTRO =         0.04016228
  eigenvalues    EBANDS =     -5168.05186790
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.13255313 eV

  energy without entropy =     -846.17271541  energy(sigma->0) =     -846.14594056


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




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



 eigenvalue-minimisations  :  2553
 total energy-change (2. order) :-0.2551426E-03  (-0.8216739E-06)
 number of electron     560.0000112 magnetization 
 augmentation part       41.6878414 magnetization 

 Broyden mixing:
  rms(total) = 0.92416E-02    rms(broyden)= 0.92413E-02
  rms(prec ) = 0.10479E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3762
  7.2746  3.0161  3.0161  2.8745  2.8745  2.8385  2.4677  1.6944  1.6944  1.7817
  1.7817  0.4069  1.0475  1.0475  0.9652  0.9652  1.1412  1.1412  1.1383  1.1383
  0.9761  0.9761  0.9572  0.8255  0.8255  0.8148  0.6532  0.6532  0.7060  0.7060
  0.6743  0.6743  0.3577  0.4989  0.4989  0.4727  0.3597  0.3597

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46177.11592213
  -Hartree energ DENC   =    -78210.76752437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.03496396
  PAW double counting   =     82231.10229460   -81834.50934060
  entropy T*S    EENTRO =         0.03950752
  eigenvalues    EBANDS =     -5167.86580251
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.13280828 eV

  energy without entropy =     -846.17231580  energy(sigma->0) =     -846.14597745


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




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



 eigenvalue-minimisations  :  3831
 total energy-change (2. order) :-0.3010426E-03  (-0.1228249E-04)
 number of electron     560.0000112 magnetization 
 augmentation part       41.6879472 magnetization 

 Broyden mixing:
  rms(total) = 0.96552E-02    rms(broyden)= 0.96547E-02
  rms(prec ) = 0.11106E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3883
  7.4350  3.9935  2.7970  2.7970  3.4498  2.5548  1.6919  1.6919  2.2832  1.4454
  1.4454  1.5356  1.5356  0.4069  1.0220  1.0220  1.0623  1.0623  1.1563  1.1563
  0.9802  0.9802  1.0060  0.8289  0.8289  0.6817  0.6817  0.8498  0.7096  0.7096
  0.7055  0.7055  0.3577  0.4910  0.4910  0.4376  0.4376  0.3590  0.3590

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46177.11592213
  -Hartree energ DENC   =    -78210.97702242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.03447860
  PAW double counting   =     82231.38889455   -81834.79559111
  entropy T*S    EENTRO =         0.03891415
  eigenvalues    EBANDS =     -5167.65587620
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.13310932 eV

  energy without entropy =     -846.17202347  energy(sigma->0) =     -846.14608070


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




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



 eigenvalue-minimisations  :  3975
 total energy-change (2. order) :-0.9921877E-03  (-0.1121436E-04)
 number of electron     560.0000112 magnetization 
 augmentation part       41.6879321 magnetization 

 Broyden mixing:
  rms(total) = 0.11056E-01    rms(broyden)= 0.11055E-01
  rms(prec ) = 0.13087E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3667
  7.5244  3.8388  2.8917  2.8917  3.4660  2.5150  1.6938  1.6938  2.2281  1.6180
  1.6180  1.2999  1.2999  0.4069  0.4584  1.0070  1.0070  1.0789  1.0789  1.1873
  1.1873  0.9623  0.9623  1.0202  0.8394  0.8394  0.8751  0.6744  0.6744  0.7095
  0.7095  0.7054  0.7054  0.3577  0.4921  0.4921  0.4699  0.4699  0.3591  0.3591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46177.11592213
  -Hartree energ DENC   =    -78211.57858588
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.03462107
  PAW double counting   =     82230.43362854   -81833.84070837
  entropy T*S    EENTRO =         0.03784947
  eigenvalues    EBANDS =     -5167.05399947
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.13410151 eV

  energy without entropy =     -846.17195098  energy(sigma->0) =     -846.14671800


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




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



 eigenvalue-minimisations  :  3480
 total energy-change (2. order) : 0.6417476E-03  (-0.3038087E-04)
 number of electron     560.0000112 magnetization 
 augmentation part       41.6879011 magnetization 

 Broyden mixing:
  rms(total) = 0.12212E-01    rms(broyden)= 0.12211E-01
  rms(prec ) = 0.13791E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3536
  7.7257  3.9227  2.5707  2.5707  3.1634  2.5356  1.6947  1.6947  1.4913  2.2347
  1.5996  1.5996  1.2875  1.2875  0.4069  1.0155  1.0155  1.2060  1.2060  1.0809
  1.0809  1.0260  0.9373  0.9373  0.8635  0.8635  0.8452  0.6944  0.6944  0.7075
  0.7075  0.7100  0.6925  0.3577  0.4992  0.4992  0.4502  0.4502  0.4542  0.3593
  0.3593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46177.11592213
  -Hartree energ DENC   =    -78211.16470094
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.03560502
  PAW double counting   =     82232.94467635   -81836.35084910
  entropy T*S    EENTRO =         0.03845302
  eigenvalues    EBANDS =     -5167.46973724
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.13345976 eV

  energy without entropy =     -846.17191278  energy(sigma->0) =     -846.14627743


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




----------------------------------------- Iteration    1(  47)  ---------------------------------------



 eigenvalue-minimisations  :  3903
 total energy-change (2. order) : 0.6510564E-03  (-0.1621642E-04)
 number of electron     560.0000112 magnetization 
 augmentation part       41.6879567 magnetization 

 Broyden mixing:
  rms(total) = 0.10335E-01    rms(broyden)= 0.10334E-01
  rms(prec ) = 0.11658E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3853
  7.8305  4.9506  3.9135  3.2074  2.6158  1.7181  1.7181  1.6951  1.6951  2.2714
  1.3563  1.3563  1.5779  1.5779  0.4069  1.0441  1.0441  1.2135  1.2135  1.0553
  1.0553  0.9272  0.9272  0.9692  0.8446  0.8446  0.8682  0.7398  0.7398  0.7171
  0.7171  0.6985  0.6985  0.3577  0.5111  0.5111  0.4900  0.4900  0.4487  0.4487
  0.3592  0.3592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46177.11592213
  -Hartree energ DENC   =    -78210.72713446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.03596301
  PAW double counting   =     82234.83620146   -81838.24167612
  entropy T*S    EENTRO =         0.03947110
  eigenvalues    EBANDS =     -5167.90872681
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.13280870 eV

  energy without entropy =     -846.17227981  energy(sigma->0) =     -846.14596574


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




----------------------------------------- Iteration    1(  48)  ---------------------------------------



 eigenvalue-minimisations  :  4146
 total energy-change (2. order) : 0.4439399E-03  (-0.3067857E-04)
 number of electron     560.0000112 magnetization 
 augmentation part       41.6877949 magnetization 

 Broyden mixing:
  rms(total) = 0.87825E-02    rms(broyden)= 0.87810E-02
  rms(prec ) = 0.99188E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4050
  7.9123  6.6979  3.9405  2.8839  2.5243  2.5243  1.6719  1.6719  1.6954  1.6954
  1.3633  1.3633  1.6215  1.6215  0.4069  1.0511  1.0511  1.2008  1.2008  1.0516
  1.0516  0.9447  0.9447  0.9622  0.8314  0.8314  0.7446  0.7446  0.8370  0.7098
  0.7098  0.7095  0.7095  0.5527  0.5527  0.3577  0.4961  0.4961  0.4536  0.4536
  0.4543  0.3591  0.3591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46177.11592213
  -Hartree energ DENC   =    -78210.36845297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.03746168
  PAW double counting   =     82237.66856780   -81841.07322592
  entropy T*S    EENTRO =         0.04070541
  eigenvalues    EBANDS =     -5168.27051390
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.13236476 eV

  energy without entropy =     -846.17307018  energy(sigma->0) =     -846.14593323


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




----------------------------------------- Iteration    1(  49)  ---------------------------------------



 eigenvalue-minimisations  :  4290
 total energy-change (2. order) : 0.4911025E-03  (-0.3128200E-04)
 number of electron     560.0000112 magnetization 
 augmentation part       41.6877053 magnetization 

 Broyden mixing:
  rms(total) = 0.69892E-02    rms(broyden)= 0.69852E-02
  rms(prec ) = 0.81530E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4194
  8.2382  7.9869  3.7881  2.6251  2.6251  2.5570  1.6490  1.6490  1.6957  1.6957
  1.6708  1.6708  1.3375  1.3375  0.4069  1.0395  1.0395  1.1957  1.1957  1.0514
  1.0514  0.9641  0.9641  0.9554  0.8514  0.8514  0.6310  0.6310  0.7198  0.7198
  0.7735  0.7735  0.7080  0.7080  0.7017  0.3577  0.4949  0.4949  0.4885  0.4885
  0.4762  0.4762  0.3592  0.3592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46177.11592213
  -Hartree energ DENC   =    -78209.95938232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.03754859
  PAW double counting   =     82237.86047891   -81841.26513850
  entropy T*S    EENTRO =         0.04297909
  eigenvalues    EBANDS =     -5168.68145256
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.13187366 eV

  energy without entropy =     -846.17485275  energy(sigma->0) =     -846.14620002


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




----------------------------------------- Iteration    1(  50)  ---------------------------------------



 eigenvalue-minimisations  :  4353
 total energy-change (2. order) : 0.4541529E-03  (-0.4556142E-04)
 number of electron     560.0000112 magnetization 
 augmentation part       41.6876171 magnetization 

 Broyden mixing:
  rms(total) = 0.66460E-02    rms(broyden)= 0.66364E-02
  rms(prec ) = 0.81236E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5082
 11.5071  7.9152  3.9570  2.7327  2.7327  2.4999  2.4999  1.7540  1.7540  1.1697
  1.1697  0.5017  0.9019  0.9019  1.2508  0.7315  0.7315  1.0200  1.0200  1.0334
  1.0334  0.8017  0.8017  1.0270  0.8375  0.8375  0.8043  0.2274  0.5858  0.5858
  0.3319  0.3319  0.4587  0.4587  0.6624  0.6624  0.4477  0.5042  0.5042  0.6376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46177.11592213
  -Hartree energ DENC   =    -78209.55112083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.03735139
  PAW double counting   =     82238.13565929   -81841.54017575
  entropy T*S    EENTRO =         0.04631478
  eigenvalues    EBANDS =     -5169.09254151
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.13141951 eV

  energy without entropy =     -846.17773429  energy(sigma->0) =     -846.14685777


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




----------------------------------------- Iteration    1(  51)  ---------------------------------------



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.1830307E-03  (-0.7623138E-04)
 number of electron     560.0000112 magnetization 
 augmentation part       41.6875088 magnetization 

 Broyden mixing:
  rms(total) = 0.61315E-02    rms(broyden)= 0.61247E-02
  rms(prec ) = 0.80349E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5943
 15.9255  7.9636  3.7854  2.9536  2.9536  2.4526  2.4526  1.8022  1.8022  1.1598
  1.1598  0.9360  0.9360  0.1967  0.7529  0.7529  0.9160  0.9160  1.0039  1.0039
  1.0289  1.0289  1.1524  1.1091  0.8117  0.8117  0.8067  0.3231  0.3231  0.3127
  0.3127  0.4406  0.4406  0.6911  0.6911  0.5859  0.5859  0.4551  0.5044  0.5044
  0.6211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46177.11592213
  -Hartree energ DENC   =    -78209.37531213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.03700169
  PAW double counting   =     82237.45411359   -81840.85873851
  entropy T*S    EENTRO =         0.04834229
  eigenvalues    EBANDS =     -5169.26973655
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.13123648 eV

  energy without entropy =     -846.17957877  energy(sigma->0) =     -846.14735058


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




----------------------------------------- Iteration    1(  52)  ---------------------------------------



 eigenvalue-minimisations  :  3561
 total energy-change (2. order) : 0.4277510E-03  (-0.1288448E-05)
 number of electron     560.0000112 magnetization 
 augmentation part       41.6875754 magnetization 

 Broyden mixing:
  rms(total) = 0.81755E-02    rms(broyden)= 0.81655E-02
  rms(prec ) = 0.10808E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5610
 15.7029  7.9524  3.8425  2.9998  2.9998  2.4397  2.4397  1.7809  1.7809  1.1607
  1.1607  0.8380  0.8380  0.9431  0.9431  0.1730  0.1730  0.8368  0.8368  1.1466
  1.1466  1.0043  1.0043  1.0394  1.0394  0.8106  0.8106  0.7952  0.6981  0.6981
  0.4487  0.4487  0.5986  0.5986  0.3158  0.3158  0.3680  0.3680  0.4959  0.4959
  0.4621  0.6097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46177.11592213
  -Hartree energ DENC   =    -78209.12576819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.03692185
  PAW double counting   =     82237.14129546   -81840.54582483
  entropy T*S    EENTRO =         0.05184269
  eigenvalues    EBANDS =     -5169.52236883
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.13080873 eV

  energy without entropy =     -846.18265141  energy(sigma->0) =     -846.14808962


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




----------------------------------------- Iteration    1(  53)  ---------------------------------------



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) :-0.1150958E-03  (-0.2255721E-04)
 number of electron     560.0000112 magnetization 
 augmentation part       41.6874950 magnetization 

 Broyden mixing:
  rms(total) = 0.71998E-02    rms(broyden)= 0.71995E-02
  rms(prec ) = 0.96560E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5257
 15.5092  7.9504  3.8126  2.9918  2.9918  2.4863  2.4863  1.7804  1.7804  1.1344
  1.1344  0.8947  0.8947  1.0002  1.0002  0.2136  0.2136  0.7619  0.7619  1.1470
  1.1470  1.0249  1.0249  1.0097  1.0097  0.0835  0.8157  0.8157  0.7739  0.4544
  0.4544  0.7012  0.7012  0.5945  0.5945  0.3149  0.3149  0.3717  0.3717  0.5002
  0.5002  0.4470  0.6334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46177.11592213
  -Hartree energ DENC   =    -78209.17795431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.03700615
  PAW double counting   =     82237.17015914   -81840.57468185
  entropy T*S    EENTRO =         0.05099108
  eigenvalues    EBANDS =     -5169.46953716
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.13092382 eV

  energy without entropy =     -846.18191490  energy(sigma->0) =     -846.14792085


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




----------------------------------------- Iteration    1(  54)  ---------------------------------------



 eigenvalue-minimisations  :  2022
 total energy-change (2. order) :-0.9161262E-04  (-0.4316089E-08)
 number of electron     560.0000112 magnetization 
 augmentation part       41.6874802 magnetization 

 Broyden mixing:
  rms(total) = 0.66602E-02    rms(broyden)= 0.66597E-02
  rms(prec ) = 0.89526E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4929
 14.3289  7.9621  4.0114  2.9740  2.9740  2.4312  2.4312  1.8118  1.8118  1.0410
  1.0410  0.8059  0.8059  1.0819  1.0819  0.2934  0.2934  0.8743  0.8743  1.2432
  1.0535  1.0535  1.0094  1.0094  1.0219  0.5362  0.5362  0.7845  0.7845  0.8223
  0.6540  0.6540  0.4048  0.4048  0.2797  0.3373  0.3373  0.6872  0.6872  0.4770
  0.4770  0.4295  0.5369  0.5369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46177.11592213
  -Hartree energ DENC   =    -78209.23868903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.03710423
  PAW double counting   =     82237.19600379   -81840.60052589
  entropy T*S    EENTRO =         0.05019598
  eigenvalues    EBANDS =     -5169.40819763
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.13101543 eV

  energy without entropy =     -846.18121141  energy(sigma->0) =     -846.14774743


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




----------------------------------------- Iteration    1(  55)  ---------------------------------------



 eigenvalue-minimisations  :  3129
 total energy-change (2. order) :-0.2289661E-03  (-0.2675036E-05)
 number of electron     560.0000112 magnetization 
 augmentation part       41.6874305 magnetization 

 Broyden mixing:
  rms(total) = 0.55866E-02    rms(broyden)= 0.55825E-02
  rms(prec ) = 0.74821E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3613
  6.7655  6.7655  4.2837  4.2837  2.5248  2.0564  2.0564  1.7397  1.7397  1.3471
  1.3471  1.0437  1.0437  0.5162  0.5162  1.1533  1.1533  1.0419  1.0419  1.0598
  1.0598  0.0833  0.8143  0.8143  0.6163  0.6163  0.8008  0.8008  0.5956  0.5956
  0.4097  0.4097  0.4883  0.4883  0.5849  0.5849  0.2733  0.2733  0.3318  0.3318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46177.11592213
  -Hartree energ DENC   =    -78209.36858431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.03739090
  PAW double counting   =     82237.65356278   -81841.05806650
  entropy T*S    EENTRO =         0.04817810
  eigenvalues    EBANDS =     -5169.27681849
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.13124440 eV

  energy without entropy =     -846.17942250  energy(sigma->0) =     -846.14730377


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




----------------------------------------- Iteration    1(  56)  ---------------------------------------



 eigenvalue-minimisations  :  4029
 total energy-change (2. order) :-0.2546802E-03  (-0.1378505E-04)
 number of electron     560.0000112 magnetization 
 augmentation part       41.6875137 magnetization 

 Broyden mixing:
  rms(total) = 0.54869E-02    rms(broyden)= 0.54816E-02
  rms(prec ) = 0.69841E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3582
  6.7219  6.7219  4.3326  4.3326  2.5351  2.4277  1.8189  1.8189  1.8732  1.2964
  1.2964  1.1779  1.1779  1.1311  1.1311  1.0860  1.0860  1.0129  1.0129  0.4960
  0.4960  0.0945  0.7358  0.7358  0.8602  0.8602  0.5794  0.5794  0.7268  0.7268
  0.2638  0.2638  0.3553  0.3553  0.6272  0.6272  0.5508  0.5508  0.4226  0.4226
  0.3655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46177.11592213
  -Hartree energ DENC   =    -78209.49863684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.03721792
  PAW double counting   =     82238.66675164   -81842.07090909
  entropy T*S    EENTRO =         0.04610977
  eigenvalues    EBANDS =     -5169.14512561
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.13149908 eV

  energy without entropy =     -846.17760886  energy(sigma->0) =     -846.14686901


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




----------------------------------------- Iteration    1(  57)  ---------------------------------------



 eigenvalue-minimisations  :  3075
 total energy-change (2. order) : 0.3284731E-05  (-0.1583806E-04)
 number of electron     560.0000112 magnetization 
 augmentation part       41.6875394 magnetization 

 Broyden mixing:
  rms(total) = 0.64007E-02    rms(broyden)= 0.64003E-02
  rms(prec ) = 0.78550E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3590
  6.8964  6.8964  4.3355  4.3355  2.5484  2.2695  2.1357  1.8483  1.8483  1.3399
  1.3399  1.2260  1.2260  1.2689  1.2689  0.7969  0.7969  1.0076  1.0076  1.0198
  1.0198  0.4727  0.4727  0.0929  0.5954  0.5954  0.8101  0.8101  0.7671  0.7671
  0.5613  0.5613  0.3784  0.3784  0.2701  0.2701  0.4846  0.4846  0.3595  0.3595
  0.5774  0.5774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46177.11592213
  -Hartree energ DENC   =    -78209.48006554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.03720910
  PAW double counting   =     82238.75921533   -81842.16306923
  entropy T*S    EENTRO =         0.04635915
  eigenvalues    EBANDS =     -5169.16423773
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.13149580 eV

  energy without entropy =     -846.17785494  energy(sigma->0) =     -846.14694885


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




----------------------------------------- Iteration    1(  58)  ---------------------------------------



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) : 0.6840492E-04  ( 0.1729259E-06)
 number of electron     560.0000112 magnetization 
 augmentation part       41.6875406 magnetization 

 Broyden mixing:
  rms(total) = 0.67286E-02    rms(broyden)= 0.67284E-02
  rms(prec ) = 0.82742E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3682
  6.6937  6.6937  4.3200  4.3200  2.5795  2.2644  2.2644  1.4755  1.4755  1.8670
  1.8670  1.9799  1.2527  1.2527  0.4664  0.4664  0.1159  0.9236  0.9236  0.9825
  0.9825  0.9296  0.9296  0.9481  0.9481  0.8562  0.8562  0.6849  0.6849  0.6313
  0.6313  0.6870  0.6870  0.2668  0.2668  0.3697  0.3697  0.5234  0.5234  0.3647
  0.3647  0.6105  0.5297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46177.11592213
  -Hartree energ DENC   =    -78209.43174818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.03720586
  PAW double counting   =     82238.57872100   -81841.98232903
  entropy T*S    EENTRO =         0.04694259
  eigenvalues    EBANDS =     -5169.21331277
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.13142739 eV

  energy without entropy =     -846.17836998  energy(sigma->0) =     -846.14707492


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




----------------------------------------- Iteration    1(  59)  ---------------------------------------



 eigenvalue-minimisations  :  2283
 total energy-change (2. order) :-0.2739124E-03  ( 0.4242398E-05)
 number of electron     560.0000112 magnetization 
 augmentation part       41.6875083 magnetization 

 Broyden mixing:
  rms(total) = 0.62708E-02    rms(broyden)= 0.62678E-02
  rms(prec ) = 0.74155E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3780
  7.1173  7.1173  4.5332  4.5332  2.5566  2.2985  2.2985  2.0435  1.8719  1.8719
  1.4073  1.4073  1.2318  1.2318  0.5062  0.5062  0.8170  0.8170  1.0083  1.0083
  0.9005  0.9005  0.9921  0.9921  0.0875  0.9446  0.9446  0.7904  0.7904  0.6602
  0.6602  0.5703  0.5703  0.2630  0.2630  0.3770  0.3770  0.3323  0.3323  0.4538
  0.4538  0.6561  0.5676  0.5676

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46177.11592213
  -Hartree energ DENC   =    -78209.64659560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.03705773
  PAW double counting   =     82238.54022958   -81841.94349833
  entropy T*S    EENTRO =         0.04476664
  eigenvalues    EBANDS =     -5168.99675445
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.13170130 eV

  energy without entropy =     -846.17646795  energy(sigma->0) =     -846.14662352


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




----------------------------------------- Iteration    1(  60)  ---------------------------------------



 eigenvalue-minimisations  :  3633
 total energy-change (2. order) :-0.1743329E-03  (-0.9194520E-05)
 number of electron     560.0000112 magnetization 
 augmentation part       41.6875833 magnetization 

 Broyden mixing:
  rms(total) = 0.63703E-02    rms(broyden)= 0.63684E-02
  rms(prec ) = 0.74443E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2002
  4.8373  4.0087  4.0087  2.6157  2.4822  2.4822  1.7669  1.7669  1.6863  1.6863
  1.4805  1.4805  1.1253  1.1253  0.2167  0.5337  0.5337  1.0427  1.0427  0.8418
  0.8418  0.9434  0.9434  0.8580  0.8580  0.0463  0.7263  0.7263  0.5663  0.5663
  0.4061  0.4061  0.2309  0.2484  0.3711  0.3711  0.3733  0.6538  0.5883  0.5176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46177.11592213
  -Hartree energ DENC   =    -78209.79334902
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.03695954
  PAW double counting   =     82238.26250212   -81841.66584684
  entropy T*S    EENTRO =         0.04354218
  eigenvalues    EBANDS =     -5168.84877675
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.13187564 eV

  energy without entropy =     -846.17541782  energy(sigma->0) =     -846.14638970


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




----------------------------------------- Iteration    1(  61)  ---------------------------------------



 eigenvalue-minimisations  :  2958
 total energy-change (2. order) : 0.1349612E-04  (-0.7546222E-05)
 number of electron     560.0000112 magnetization 
 augmentation part       41.6876365 magnetization 

 Broyden mixing:
  rms(total) = 0.71805E-02    rms(broyden)= 0.71803E-02
  rms(prec ) = 0.82558E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1779
  5.0784  3.8503  3.8503  2.5198  2.5198  2.4549  1.7664  1.7664  1.6596  1.6596
  1.4615  1.4615  1.1310  1.1310  0.6361  0.6361  1.0594  1.0594  1.0370  1.0370
  0.7806  0.7806  0.0553  0.2039  0.2039  0.8706  0.8706  0.7303  0.7303  0.6144
  0.6144  0.4938  0.4938  0.3973  0.3973  0.5764  0.2731  0.2731  0.3697  0.3697
  0.4174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46177.11592213
  -Hartree energ DENC   =    -78209.77807673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.03709262
  PAW double counting   =     82238.24693215   -81841.65030346
  entropy T*S    EENTRO =         0.04370684
  eigenvalues    EBANDS =     -5168.86430669
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.13186214 eV

  energy without entropy =     -846.17556898  energy(sigma->0) =     -846.14643109


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




----------------------------------------- Iteration    1(  62)  ---------------------------------------



 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.7256313E-06  (-0.3076982E-06)
 number of electron     560.0000112 magnetization 
 augmentation part       41.6876365 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46177.11592213
  -Hartree energ DENC   =    -78209.78364552
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.03711551
  PAW double counting   =     82238.23109581   -81841.63445858
  entropy T*S    EENTRO =         0.04369887
  eigenvalues    EBANDS =     -5168.85876209
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.13186287 eV

  energy without entropy =     -846.17556174  energy(sigma->0) =     -846.14642916


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




 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 -90.0402       2 -90.1224       3 -89.9473       4 -89.9474       5 -89.6983
       6 -90.1282       7 -90.0342       8 -89.9168       9 -90.0625      10 -89.6643
      11 -89.9293      12 -90.0929      13 -90.1188      14 -89.9122      15 -90.1971
      16 -90.1001      17 -90.8821      18 -89.9613      19 -90.0610      20 -90.0971
      21 -90.1410      22 -89.9781      23 -89.9925      24 -90.2855      25 -89.9472
      26 -90.2426      27 -90.0965      28 -90.9247      29 -90.5522      30 -90.3445
      31 -90.5113      32 -75.4863      33 -76.0150      34 -76.0166      35 -75.7065
      36 -76.4971      37 -75.7959      38 -76.0095      39 -75.4586      40 -76.0163
      41 -75.9011      42 -76.0202      43 -75.3131      44 -75.9685      45 -76.0685
      46 -75.9750      47 -76.4979      48 -75.5066      49 -75.6644      50 -75.9692
      51 -75.7573      52 -76.4826      53 -75.9006      54 -76.0273      55 -75.9170
      56 -76.0087      57 -75.9532      58 -76.0064      59 -75.9774      60 -75.8910
      61 -75.8563      62 -76.3170      63 -75.5148      64 -76.2069      65 -76.0039
      66 -76.6008      67 -76.5439      68 -76.1369      69 -75.9724      70 -76.3198
      71 -76.0255      72 -76.0059      73 -76.0054      74 -76.1734      75 -76.0468
      76 -76.4134      77 -76.0767      78 -76.0496      79 -75.5355      80 -75.7970
      81 -75.9639      82 -76.2117      83 -76.5414      84 -75.9453      85 -76.0180
      86 -76.5882      87 -76.0101      88 -76.1790      89 -75.9941      90 -76.1178
      91 -75.9511      92 -75.5878      93 -75.9738      94 -75.5123      95 -76.1227
      96 -76.1526      97 -76.0580      98 -76.1589      99 -75.6889     100 -75.6887
     101 -77.7288     102 -38.9704     103 -40.7274     104 -39.0067     105 -40.7069
     106 -38.9820     107 -40.7646     108 -39.0123     109 -40.7653     110 -40.1207
     111 -40.1099     112 -40.3777     113 -40.0299     114 -39.8480     115 -39.9516
     116 -41.2035     117 -40.7211
 
 
 
 E-fermi :  -1.9988     XC(G=0):  -6.1284     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4056      2.00000
      2     -22.0938      2.00000
      3     -21.6565      2.00000
      4     -21.5167      2.00000
      5     -21.4753      2.00000
      6     -21.3670      2.00000
      7     -21.3620      2.00000
      8     -21.3420      2.00000
      9     -21.2750      2.00000
     10     -21.2641      2.00000
     11     -21.2417      2.00000
     12     -21.2218      2.00000
     13     -21.1862      2.00000
     14     -21.1357      2.00000
     15     -21.0593      2.00000
     16     -20.8858      2.00000
     17     -20.8227      2.00000
     18     -20.7905      2.00000
     19     -20.7813      2.00000
     20     -20.7761      2.00000
     21     -20.7577      2.00000
     22     -20.7462      2.00000
     23     -20.7146      2.00000
     24     -20.6158      2.00000
     25     -20.5328      2.00000
     26     -20.4630      2.00000
     27     -20.3795      2.00000
     28     -20.3335      2.00000
     29     -20.3240      2.00000
     30     -20.2822      2.00000
     31     -20.2803      2.00000
     32     -20.2671      2.00000
     33     -20.2382      2.00000
     34     -20.1361      2.00000
     35     -20.1295      2.00000
     36     -20.0864      2.00000
     37     -20.0571      2.00000
     38     -19.9994      2.00000
     39     -19.9588      2.00000
     40     -19.9213      2.00000
     41     -19.8725      2.00000
     42     -19.8572      2.00000
     43     -19.8187      2.00000
     44     -19.7741      2.00000
     45     -19.7449      2.00000
     46     -19.7326      2.00000
     47     -19.7300      2.00000
     48     -19.7078      2.00000
     49     -19.7000      2.00000
     50     -19.6902      2.00000
     51     -19.6875      2.00000
     52     -19.6804      2.00000
     53     -19.6635      2.00000
     54     -19.6593      2.00000
     55     -19.6524      2.00000
     56     -19.6463      2.00000
     57     -19.6379      2.00000
     58     -19.6310      2.00000
     59     -19.6146      2.00000
     60     -19.6067      2.00000
     61     -19.6031      2.00000
     62     -19.5908      2.00000
     63     -19.5777      2.00000
     64     -19.5603      2.00000
     65     -19.5505      2.00000
     66     -19.5163      2.00000
     67     -19.4221      2.00000
     68     -19.3707      2.00000
     69     -19.1890      2.00000
     70     -19.0045      2.00000
     71     -11.4728      2.00000
     72     -11.0488      2.00000
     73     -10.8834      2.00000
     74     -10.7674      2.00000
     75     -10.7182      2.00000
     76     -10.6818      2.00000
     77     -10.6505      2.00000
     78     -10.5998      2.00000
     79     -10.5453      2.00000
     80     -10.5160      2.00000
     81     -10.3120      2.00000
     82     -10.2623      2.00000
     83      -9.9922      2.00000
     84      -9.9745      2.00000
     85      -9.7764      2.00000
     86      -9.7373      2.00000
     87      -9.6944      2.00000
     88      -9.6529      2.00000
     89      -9.5991      2.00000
     90      -9.5592      2.00000
     91      -9.5117      2.00000
     92      -9.3619      2.00000
     93      -9.2681      2.00000
     94      -8.9249      2.00000
     95      -8.8580      2.00000
     96      -8.8187      2.00000
     97      -8.7738      2.00000
     98      -8.7558      2.00000
     99      -8.6250      2.00000
    100      -8.5468      2.00000
    101      -8.5212      2.00000
    102      -8.5006      2.00000
    103      -8.4407      2.00000
    104      -8.2897      2.00000
    105      -8.2302      2.00000
    106      -8.1525      2.00000
    107      -8.0957      2.00000
    108      -8.0552      2.00000
    109      -8.0184      2.00000
    110      -8.0144      2.00000
    111      -7.9842      2.00000
    112      -7.9159      2.00000
    113      -7.9001      2.00000
    114      -7.8420      2.00000
    115      -7.8280      2.00000
    116      -7.8069      2.00000
    117      -7.7946      2.00000
    118      -7.7477      2.00000
    119      -7.7270      2.00000
    120      -7.6934      2.00000
    121      -7.6573      2.00000
    122      -7.5907      2.00000
    123      -7.5506      2.00000
    124      -7.5381      2.00000
    125      -7.5325      2.00000
    126      -7.4979      2.00000
    127      -7.4907      2.00000
    128      -7.4694      2.00000
    129      -7.4392      2.00000
    130      -7.3626      2.00000
    131      -7.3490      2.00000
    132      -7.3194      2.00000
    133      -7.3135      2.00000
    134      -7.2717      2.00000
    135      -7.2024      2.00000
    136      -7.1721      2.00000
    137      -7.0546      2.00000
    138      -7.0273      2.00000
    139      -6.8970      2.00000
    140      -6.8228      2.00000
    141      -6.6490      2.00000
    142      -6.2757      2.00000
    143      -6.2016      2.00000
    144      -5.9198      2.00000
    145      -5.7680      2.00000
    146      -5.6898      2.00000
    147      -5.6635      2.00000
    148      -5.5187      2.00000
    149      -5.4374      2.00000
    150      -5.3974      2.00000
    151      -5.3848      2.00000
    152      -5.3659      2.00000
    153      -5.3498      2.00000
    154      -5.3337      2.00000
    155      -5.3055      2.00000
    156      -5.2814      2.00000
    157      -5.2384      2.00000
    158      -5.2279      2.00000
    159      -5.1665      2.00000
    160      -5.1517      2.00000
    161      -5.1455      2.00000
    162      -5.1363      2.00000
    163      -5.1207      2.00000
    164      -5.0688      2.00000
    165      -5.0505      2.00000
    166      -5.0116      2.00000
    167      -4.9940      2.00000
    168      -4.9609      2.00000
    169      -4.9280      2.00000
    170      -4.8968      2.00000
    171      -4.8842      2.00000
    172      -4.8551      2.00000
    173      -4.8298      2.00000
    174      -4.7957      2.00000
    175      -4.7743      2.00000
    176      -4.7586      2.00000
    177      -4.7240      2.00000
    178      -4.6942      2.00000
    179      -4.6884      2.00000
    180      -4.6712      2.00000
    181      -4.6344      2.00000
    182      -4.6122      2.00000
    183      -4.5934      2.00000
    184      -4.5692      2.00000
    185      -4.5426      2.00000
    186      -4.5374      2.00000
    187      -4.5209      2.00000
    188      -4.4907      2.00000
    189      -4.4679      2.00000
    190      -4.4587      2.00000
    191      -4.4209      2.00000
    192      -4.4117      2.00000
    193      -4.3945      2.00000
    194      -4.3765      2.00000
    195      -4.3530      2.00000
    196      -4.3205      2.00000
    197      -4.3144      2.00000
    198      -4.2734      2.00000
    199      -4.2488      2.00000
    200      -4.2077      2.00000
    201      -4.1831      2.00000
    202      -4.1325      2.00000
    203      -4.1306      2.00000
    204      -4.1224      2.00000
    205      -4.1094      2.00000
    206      -4.0892      2.00000
    207      -4.0726      2.00000
    208      -4.0465      2.00000
    209      -4.0254      2.00000
    210      -3.9868      2.00000
    211      -3.9662      2.00000
    212      -3.9470      2.00000
    213      -3.9128      2.00000
    214      -3.8632      2.00000
    215      -3.8383      2.00000
    216      -3.8244      2.00000
    217      -3.8197      2.00000
    218      -3.8149      2.00000
    219      -3.7864      2.00000
    220      -3.7488      2.00000
    221      -3.7174      2.00000
    222      -3.7075      2.00000
    223      -3.6686      2.00000
    224      -3.6522      2.00000
    225      -3.6323      2.00000
    226      -3.5970      2.00000
    227      -3.5757      2.00000
    228      -3.5663      2.00000
    229      -3.5547      2.00000
    230      -3.5225      2.00000
    231      -3.5158      2.00000
    232      -3.4724      2.00000
    233      -3.4435      2.00000
    234      -3.4249      2.00000
    235      -3.4046      2.00000
    236      -3.3917      2.00000
    237      -3.3887      2.00000
    238      -3.3462      2.00000
    239      -3.3420      2.00000
    240      -3.3381      2.00000
    241      -3.3046      2.00000
    242      -3.2952      2.00000
    243      -3.2454      2.00000
    244      -3.2160      2.00000
    245      -3.1869      2.00000
    246      -3.1686      2.00000
    247      -3.1493      2.00000
    248      -3.1300      2.00000
    249      -3.0999      2.00000
    250      -3.0764      2.00000
    251      -3.0650      2.00000
    252      -3.0305      2.00000
    253      -3.0220      2.00000
    254      -3.0130      2.00000
    255      -2.9956      2.00000
    256      -2.9785      2.00000
    257      -2.9692      2.00000
    258      -2.9540      2.00000
    259      -2.9202      2.00000
    260      -2.9002      2.00000
    261      -2.8767      2.00000
    262      -2.8394      2.00000
    263      -2.8148      2.00000
    264      -2.7911      2.00000
    265      -2.7745      2.00000
    266      -2.7348      2.00000
    267      -2.6749      2.00002
    268      -2.6581      2.00003
    269      -2.6313      2.00007
    270      -2.6004      2.00018
    271      -2.5845      2.00028
    272      -2.5753      2.00036
    273      -2.5461      2.00076
    274      -2.4920      2.00270
    275      -2.4843      2.00318
    276      -2.4497      2.00646
    277      -2.4074      2.01389
    278      -2.2991      2.05516
    279      -2.1710      2.00813
    280      -2.1182      1.83720
    281       2.7030     -0.00000
    282       3.0874     -0.00000
    283       3.5445      0.00000
    284       3.9457      0.00000
    285       4.3345      0.00000
    286       4.3559      0.00000
    287       4.5188      0.00000
    288       4.6201      0.00000
    289       4.7215      0.00000
    290       4.8862      0.00000
    291       4.9514      0.00000
    292       5.0560      0.00000
    293       5.0863      0.00000
    294       5.2109      0.00000
    295       5.2929      0.00000
    296       5.3203      0.00000
    297       5.4402      0.00000
    298       5.4804      0.00000
    299       5.5072      0.00000
    300       5.5792      0.00000
    301       5.6526      0.00000
    302       5.6978      0.00000
    303       5.7704      0.00000
    304       5.8876      0.00000
    305       5.9086      0.00000
    306       5.9452      0.00000
    307       6.0086      0.00000
    308       6.0662      0.00000
    309       6.1533      0.00000
    310       6.1841      0.00000
    311       6.2125      0.00000
    312       6.2643      0.00000
    313       6.3200      0.00000
    314       6.4341      0.00000
    315       6.4561      0.00000
    316       6.4809      0.00000
    317       6.4922      0.00000
    318       6.5158      0.00000
    319       6.5571      0.00000
    320       6.5920      0.00000
    321       6.6342      0.00000
    322       6.6429      0.00000
    323       6.6568      0.00000
    324       6.7128      0.00000
    325       6.7349      0.00000
    326       6.7393      0.00000
    327       6.7980      0.00000
    328       6.8330      0.00000
    329       6.8624      0.00000
    330       6.9045      0.00000
    331       6.9412      0.00000
    332       6.9572      0.00000
    333       6.9837      0.00000
    334       7.0308      0.00000
    335       7.0768      0.00000
    336       7.0960      0.00000
    337       7.1227      0.00000
    338       7.1444      0.00000
    339       7.1464      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4053      2.00000
      2     -22.0778      2.00000
      3     -21.5969      2.00000
      4     -21.5626      2.00000
      5     -21.5138      2.00000
      6     -21.4381      2.00000
      7     -21.3506      2.00000
      8     -21.2834      2.00000
      9     -21.2809      2.00000
     10     -21.2503      2.00000
     11     -21.2331      2.00000
     12     -21.1835      2.00000
     13     -21.1445      2.00000
     14     -21.1181      2.00000
     15     -21.0887      2.00000
     16     -21.0498      2.00000
     17     -20.9622      2.00000
     18     -20.8525      2.00000
     19     -20.7979      2.00000
     20     -20.7931      2.00000
     21     -20.7602      2.00000
     22     -20.6434      2.00000
     23     -20.5806      2.00000
     24     -20.5459      2.00000
     25     -20.4708      2.00000
     26     -20.4516      2.00000
     27     -20.3956      2.00000
     28     -20.3758      2.00000
     29     -20.3647      2.00000
     30     -20.3091      2.00000
     31     -20.2369      2.00000
     32     -20.2069      2.00000
     33     -20.1748      2.00000
     34     -20.1704      2.00000
     35     -20.1310      2.00000
     36     -20.0597      2.00000
     37     -20.0297      2.00000
     38     -19.9890      2.00000
     39     -19.9196      2.00000
     40     -19.8989      2.00000
     41     -19.8839      2.00000
     42     -19.8693      2.00000
     43     -19.8298      2.00000
     44     -19.8014      2.00000
     45     -19.7571      2.00000
     46     -19.7346      2.00000
     47     -19.7156      2.00000
     48     -19.7118      2.00000
     49     -19.7057      2.00000
     50     -19.6906      2.00000
     51     -19.6845      2.00000
     52     -19.6813      2.00000
     53     -19.6681      2.00000
     54     -19.6589      2.00000
     55     -19.6559      2.00000
     56     -19.6510      2.00000
     57     -19.6434      2.00000
     58     -19.6395      2.00000
     59     -19.6231      2.00000
     60     -19.6112      2.00000
     61     -19.6054      2.00000
     62     -19.5987      2.00000
     63     -19.5954      2.00000
     64     -19.5792      2.00000
     65     -19.5725      2.00000
     66     -19.5268      2.00000
     67     -19.4210      2.00000
     68     -19.3721      2.00000
     69     -19.1940      2.00000
     70     -19.0081      2.00000
     71     -11.2485      2.00000
     72     -11.1368      2.00000
     73     -10.9463      2.00000
     74     -10.8210      2.00000
     75     -10.7606      2.00000
     76     -10.6636      2.00000
     77     -10.5365      2.00000
     78     -10.4863      2.00000
     79     -10.4586      2.00000
     80     -10.3951      2.00000
     81     -10.3651      2.00000
     82     -10.3087      2.00000
     83     -10.2288      2.00000
     84     -10.2251      2.00000
     85     -10.0996      2.00000
     86      -9.8164      2.00000
     87      -9.7619      2.00000
     88      -9.6407      2.00000
     89      -9.4182      2.00000
     90      -9.3622      2.00000
     91      -9.1730      2.00000
     92      -9.1521      2.00000
     93      -8.9769      2.00000
     94      -8.9539      2.00000
     95      -8.9349      2.00000
     96      -8.8939      2.00000
     97      -8.8653      2.00000
     98      -8.8318      2.00000
     99      -8.7702      2.00000
    100      -8.7294      2.00000
    101      -8.6443      2.00000
    102      -8.4659      2.00000
    103      -8.3489      2.00000
    104      -8.2992      2.00000
    105      -8.2810      2.00000
    106      -8.2105      2.00000
    107      -8.1080      2.00000
    108      -8.0545      2.00000
    109      -8.0288      2.00000
    110      -8.0048      2.00000
    111      -7.9435      2.00000
    112      -7.9081      2.00000
    113      -7.8752      2.00000
    114      -7.8496      2.00000
    115      -7.8378      2.00000
    116      -7.7791      2.00000
    117      -7.7567      2.00000
    118      -7.7114      2.00000
    119      -7.6999      2.00000
    120      -7.6728      2.00000
    121      -7.6163      2.00000
    122      -7.5985      2.00000
    123      -7.5574      2.00000
    124      -7.5431      2.00000
    125      -7.5168      2.00000
    126      -7.4884      2.00000
    127      -7.4501      2.00000
    128      -7.4408      2.00000
    129      -7.4083      2.00000
    130      -7.3894      2.00000
    131      -7.3610      2.00000
    132      -7.3287      2.00000
    133      -7.3205      2.00000
    134      -7.2927      2.00000
    135      -7.2570      2.00000
    136      -7.1870      2.00000
    137      -7.1132      2.00000
    138      -7.0821      2.00000
    139      -6.8855      2.00000
    140      -6.7878      2.00000
    141      -6.6308      2.00000
    142      -6.3202      2.00000
    143      -6.2061      2.00000
    144      -5.8399      2.00000
    145      -5.7462      2.00000
    146      -5.7160      2.00000
    147      -5.6786      2.00000
    148      -5.5187      2.00000
    149      -5.4751      2.00000
    150      -5.4104      2.00000
    151      -5.3845      2.00000
    152      -5.3660      2.00000
    153      -5.3440      2.00000
    154      -5.3315      2.00000
    155      -5.3080      2.00000
    156      -5.2347      2.00000
    157      -5.2293      2.00000
    158      -5.1773      2.00000
    159      -5.1631      2.00000
    160      -5.1515      2.00000
    161      -5.1050      2.00000
    162      -5.1032      2.00000
    163      -5.0927      2.00000
    164      -5.0328      2.00000
    165      -5.0304      2.00000
    166      -5.0047      2.00000
    167      -4.9749      2.00000
    168      -4.9517      2.00000
    169      -4.9279      2.00000
    170      -4.9126      2.00000
    171      -4.9085      2.00000
    172      -4.8926      2.00000
    173      -4.8535      2.00000
    174      -4.8356      2.00000
    175      -4.8268      2.00000
    176      -4.7962      2.00000
    177      -4.7532      2.00000
    178      -4.7454      2.00000
    179      -4.6840      2.00000
    180      -4.6833      2.00000
    181      -4.6557      2.00000
    182      -4.6229      2.00000
    183      -4.6153      2.00000
    184      -4.5774      2.00000
    185      -4.5574      2.00000
    186      -4.5427      2.00000
    187      -4.5220      2.00000
    188      -4.5099      2.00000
    189      -4.4818      2.00000
    190      -4.4589      2.00000
    191      -4.4145      2.00000
    192      -4.4062      2.00000
    193      -4.3954      2.00000
    194      -4.3381      2.00000
    195      -4.3203      2.00000
    196      -4.3044      2.00000
    197      -4.2736      2.00000
    198      -4.2289      2.00000
    199      -4.2033      2.00000
    200      -4.1593      2.00000
    201      -4.1467      2.00000
    202      -4.1363      2.00000
    203      -4.0993      2.00000
    204      -4.0826      2.00000
    205      -4.0741      2.00000
    206      -4.0414      2.00000
    207      -4.0256      2.00000
    208      -4.0006      2.00000
    209      -3.9917      2.00000
    210      -3.9695      2.00000
    211      -3.9571      2.00000
    212      -3.9415      2.00000
    213      -3.9063      2.00000
    214      -3.8917      2.00000
    215      -3.8799      2.00000
    216      -3.8606      2.00000
    217      -3.8438      2.00000
    218      -3.8156      2.00000
    219      -3.8028      2.00000
    220      -3.7886      2.00000
    221      -3.7535      2.00000
    222      -3.7433      2.00000
    223      -3.7239      2.00000
    224      -3.6882      2.00000
    225      -3.6687      2.00000
    226      -3.6239      2.00000
    227      -3.6005      2.00000
    228      -3.5887      2.00000
    229      -3.5844      2.00000
    230      -3.5374      2.00000
    231      -3.5235      2.00000
    232      -3.4934      2.00000
    233      -3.4737      2.00000
    234      -3.4655      2.00000
    235      -3.4192      2.00000
    236      -3.4037      2.00000
    237      -3.4003      2.00000
    238      -3.3509      2.00000
    239      -3.3446      2.00000
    240      -3.3129      2.00000
    241      -3.2969      2.00000
    242      -3.2849      2.00000
    243      -3.2629      2.00000
    244      -3.2313      2.00000
    245      -3.1396      2.00000
    246      -3.1250      2.00000
    247      -3.1216      2.00000
    248      -3.0933      2.00000
    249      -3.0741      2.00000
    250      -3.0625      2.00000
    251      -3.0515      2.00000
    252      -3.0339      2.00000
    253      -3.0209      2.00000
    254      -3.0068      2.00000
    255      -2.9782      2.00000
    256      -2.9692      2.00000
    257      -2.9604      2.00000
    258      -2.9254      2.00000
    259      -2.9019      2.00000
    260      -2.8858      2.00000
    261      -2.8696      2.00000
    262      -2.8269      2.00000
    263      -2.8037      2.00000
    264      -2.7815      2.00000
    265      -2.7335      2.00000
    266      -2.7016      2.00001
    267      -2.6995      2.00001
    268      -2.6857      2.00001
    269      -2.6303      2.00008
    270      -2.6212      2.00010
    271      -2.5978      2.00019
    272      -2.5659      2.00046
    273      -2.5581      2.00056
    274      -2.5305      2.00111
    275      -2.5275      2.00119
    276      -2.4677      2.00451
    277      -2.4364      2.00831
    278      -2.2905      2.05890
    279      -2.1951      2.04623
    280      -2.1232      1.85928
    281       3.0033     -0.00000
    282       3.4266      0.00000
    283       3.5797      0.00000
    284       3.6036      0.00000
    285       4.1045      0.00000
    286       4.2275      0.00000
    287       4.4927      0.00000
    288       4.6194      0.00000
    289       4.6822      0.00000
    290       4.7327      0.00000
    291       4.8509      0.00000
    292       4.8943      0.00000
    293       5.0934      0.00000
    294       5.1408      0.00000
    295       5.2003      0.00000
    296       5.3441      0.00000
    297       5.3908      0.00000
    298       5.5705      0.00000
    299       5.6223      0.00000
    300       5.7030      0.00000
    301       5.7984      0.00000
    302       5.8050      0.00000
    303       5.8409      0.00000
    304       5.8819      0.00000
    305       5.9238      0.00000
    306       5.9780      0.00000
    307       6.0905      0.00000
    308       6.1188      0.00000
    309       6.1235      0.00000
    310       6.1818      0.00000
    311       6.1991      0.00000
    312       6.2427      0.00000
    313       6.2881      0.00000
    314       6.3373      0.00000
    315       6.3751      0.00000
    316       6.5188      0.00000
    317       6.5266      0.00000
    318       6.5696      0.00000
    319       6.5907      0.00000
    320       6.6187      0.00000
    321       6.6664      0.00000
    322       6.6788      0.00000
    323       6.7066      0.00000
    324       6.7436      0.00000
    325       6.7737      0.00000
    326       6.8288      0.00000
    327       6.8562      0.00000
    328       6.8797      0.00000
    329       6.8847      0.00000
    330       6.9309      0.00000
    331       6.9577      0.00000
    332       6.9662      0.00000
    333       6.9883      0.00000
    334       7.0028      0.00000
    335       7.0313      0.00000
    336       7.0540      0.00000
    337       7.0942      0.00000
    338       7.1053      0.00000
    339       7.1530      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.4054      2.00000
      2     -22.0827      2.00000
      3     -21.5722      2.00000
      4     -21.5425      2.00000
      5     -21.5119      2.00000
      6     -21.4159      2.00000
      7     -21.3834      2.00000
      8     -21.3372      2.00000
      9     -21.2572      2.00000
     10     -21.2478      2.00000
     11     -21.2068      2.00000
     12     -21.1609      2.00000
     13     -21.1540      2.00000
     14     -21.1450      2.00000
     15     -21.1206      2.00000
     16     -21.0491      2.00000
     17     -20.9776      2.00000
     18     -20.9520      2.00000
     19     -20.8021      2.00000
     20     -20.7873      2.00000
     21     -20.6820      2.00000
     22     -20.5844      2.00000
     23     -20.5546      2.00000
     24     -20.4725      2.00000
     25     -20.4407      2.00000
     26     -20.4287      2.00000
     27     -20.4151      2.00000
     28     -20.4031      2.00000
     29     -20.3828      2.00000
     30     -20.3382      2.00000
     31     -20.2560      2.00000
     32     -20.2306      2.00000
     33     -20.2210      2.00000
     34     -20.2077      2.00000
     35     -20.1376      2.00000
     36     -20.0842      2.00000
     37     -19.9962      2.00000
     38     -19.9455      2.00000
     39     -19.9318      2.00000
     40     -19.8965      2.00000
     41     -19.8794      2.00000
     42     -19.8614      2.00000
     43     -19.8161      2.00000
     44     -19.7898      2.00000
     45     -19.7765      2.00000
     46     -19.7307      2.00000
     47     -19.7240      2.00000
     48     -19.7198      2.00000
     49     -19.7013      2.00000
     50     -19.6824      2.00000
     51     -19.6807      2.00000
     52     -19.6725      2.00000
     53     -19.6661      2.00000
     54     -19.6551      2.00000
     55     -19.6475      2.00000
     56     -19.6384      2.00000
     57     -19.6365      2.00000
     58     -19.6349      2.00000
     59     -19.6224      2.00000
     60     -19.6202      2.00000
     61     -19.6135      2.00000
     62     -19.6092      2.00000
     63     -19.5924      2.00000
     64     -19.5584      2.00000
     65     -19.5323      2.00000
     66     -19.5172      2.00000
     67     -19.4710      2.00000
     68     -19.4368      2.00000
     69     -19.1774      2.00000
     70     -19.0039      2.00000
     71     -11.2694      2.00000
     72     -11.1994      2.00000
     73     -10.9988      2.00000
     74     -10.8530      2.00000
     75     -10.6790      2.00000
     76     -10.6041      2.00000
     77     -10.4948      2.00000
     78     -10.4211      2.00000
     79     -10.3975      2.00000
     80     -10.3731      2.00000
     81     -10.3388      2.00000
     82     -10.3344      2.00000
     83     -10.2565      2.00000
     84     -10.2227      2.00000
     85     -10.0027      2.00000
     86      -9.9394      2.00000
     87      -9.9155      2.00000
     88      -9.6894      2.00000
     89      -9.5318      2.00000
     90      -9.1261      2.00000
     91      -9.0930      2.00000
     92      -9.0769      2.00000
     93      -9.0278      2.00000
     94      -8.9994      2.00000
     95      -8.9625      2.00000
     96      -8.8951      2.00000
     97      -8.8593      2.00000
     98      -8.8441      2.00000
     99      -8.6861      2.00000
    100      -8.5982      2.00000
    101      -8.4823      2.00000
    102      -8.4709      2.00000
    103      -8.4392      2.00000
    104      -8.4043      2.00000
    105      -8.3185      2.00000
    106      -8.2586      2.00000
    107      -8.2131      2.00000
    108      -8.1393      2.00000
    109      -8.1135      2.00000
    110      -8.0258      2.00000
    111      -7.9360      2.00000
    112      -7.9241      2.00000
    113      -7.9001      2.00000
    114      -7.8300      2.00000
    115      -7.8106      2.00000
    116      -7.7985      2.00000
    117      -7.7624      2.00000
    118      -7.7162      2.00000
    119      -7.6808      2.00000
    120      -7.6735      2.00000
    121      -7.6296      2.00000
    122      -7.5830      2.00000
    123      -7.5481      2.00000
    124      -7.5364      2.00000
    125      -7.4905      2.00000
    126      -7.4767      2.00000
    127      -7.4648      2.00000
    128      -7.4360      2.00000
    129      -7.4169      2.00000
    130      -7.4093      2.00000
    131      -7.3744      2.00000
    132      -7.3464      2.00000
    133      -7.3016      2.00000
    134      -7.2820      2.00000
    135      -7.2726      2.00000
    136      -7.2237      2.00000
    137      -7.0618      2.00000
    138      -7.0301      2.00000
    139      -6.8885      2.00000
    140      -6.8465      2.00000
    141      -6.6589      2.00000
    142      -6.2665      2.00000
    143      -6.1976      2.00000
    144      -5.8782      2.00000
    145      -5.6800      2.00000
    146      -5.5773      2.00000
    147      -5.5168      2.00000
    148      -5.5108      2.00000
    149      -5.4463      2.00000
    150      -5.4200      2.00000
    151      -5.4025      2.00000
    152      -5.3912      2.00000
    153      -5.3409      2.00000
    154      -5.3296      2.00000
    155      -5.3158      2.00000
    156      -5.2873      2.00000
    157      -5.2699      2.00000
    158      -5.2414      2.00000
    159      -5.2145      2.00000
    160      -5.1756      2.00000
    161      -5.0945      2.00000
    162      -5.0794      2.00000
    163      -5.0489      2.00000
    164      -5.0285      2.00000
    165      -5.0122      2.00000
    166      -5.0005      2.00000
    167      -4.9535      2.00000
    168      -4.9409      2.00000
    169      -4.9214      2.00000
    170      -4.8895      2.00000
    171      -4.8789      2.00000
    172      -4.8678      2.00000
    173      -4.8493      2.00000
    174      -4.8331      2.00000
    175      -4.8156      2.00000
    176      -4.7781      2.00000
    177      -4.7352      2.00000
    178      -4.7200      2.00000
    179      -4.7128      2.00000
    180      -4.6912      2.00000
    181      -4.6806      2.00000
    182      -4.6640      2.00000
    183      -4.6196      2.00000
    184      -4.6027      2.00000
    185      -4.5759      2.00000
    186      -4.5683      2.00000
    187      -4.5278      2.00000
    188      -4.5241      2.00000
    189      -4.5172      2.00000
    190      -4.4360      2.00000
    191      -4.4256      2.00000
    192      -4.4018      2.00000
    193      -4.3876      2.00000
    194      -4.3770      2.00000
    195      -4.3722      2.00000
    196      -4.3344      2.00000
    197      -4.2827      2.00000
    198      -4.2699      2.00000
    199      -4.2333      2.00000
    200      -4.2244      2.00000
    201      -4.1517      2.00000
    202      -4.1149      2.00000
    203      -4.1112      2.00000
    204      -4.0952      2.00000
    205      -4.0612      2.00000
    206      -4.0390      2.00000
    207      -4.0322      2.00000
    208      -4.0154      2.00000
    209      -3.9712      2.00000
    210      -3.9577      2.00000
    211      -3.9450      2.00000
    212      -3.9389      2.00000
    213      -3.9007      2.00000
    214      -3.8847      2.00000
    215      -3.8698      2.00000
    216      -3.8405      2.00000
    217      -3.8342      2.00000
    218      -3.7868      2.00000
    219      -3.7808      2.00000
    220      -3.7624      2.00000
    221      -3.7419      2.00000
    222      -3.7347      2.00000
    223      -3.7039      2.00000
    224      -3.6805      2.00000
    225      -3.6661      2.00000
    226      -3.6466      2.00000
    227      -3.6122      2.00000
    228      -3.5647      2.00000
    229      -3.5469      2.00000
    230      -3.5226      2.00000
    231      -3.5140      2.00000
    232      -3.4781      2.00000
    233      -3.4412      2.00000
    234      -3.4386      2.00000
    235      -3.4219      2.00000
    236      -3.4010      2.00000
    237      -3.3598      2.00000
    238      -3.3430      2.00000
    239      -3.3318      2.00000
    240      -3.2809      2.00000
    241      -3.2528      2.00000
    242      -3.2295      2.00000
    243      -3.2170      2.00000
    244      -3.2096      2.00000
    245      -3.1849      2.00000
    246      -3.1649      2.00000
    247      -3.1473      2.00000
    248      -3.1385      2.00000
    249      -3.1078      2.00000
    250      -3.0850      2.00000
    251      -3.0696      2.00000
    252      -3.0545      2.00000
    253      -3.0467      2.00000
    254      -3.0295      2.00000
    255      -3.0165      2.00000
    256      -2.9707      2.00000
    257      -2.9435      2.00000
    258      -2.9286      2.00000
    259      -2.9079      2.00000
    260      -2.8869      2.00000
    261      -2.8747      2.00000
    262      -2.8496      2.00000
    263      -2.8240      2.00000
    264      -2.8030      2.00000
    265      -2.7728      2.00000
    266      -2.7561      2.00000
    267      -2.6676      2.00002
    268      -2.6492      2.00004
    269      -2.6409      2.00005
    270      -2.6325      2.00007
    271      -2.6109      2.00013
    272      -2.5715      2.00039
    273      -2.5512      2.00066
    274      -2.5140      2.00164
    275      -2.5038      2.00207
    276      -2.4444      2.00716
    277      -2.4223      2.01074
    278      -2.3077      2.05125
    279      -2.1846      2.03217
    280      -2.1362      1.91034
    281       3.2150     -0.00000
    282       3.2595     -0.00000
    283       3.5551      0.00000
    284       3.5730      0.00000
    285       4.0071      0.00000
    286       4.2661      0.00000
    287       4.4402      0.00000
    288       4.5852      0.00000
    289       4.6351      0.00000
    290       4.6741      0.00000
    291       4.8915      0.00000
    292       5.0154      0.00000
    293       5.0507      0.00000
    294       5.1602      0.00000
    295       5.2998      0.00000
    296       5.3781      0.00000
    297       5.4546      0.00000
    298       5.5935      0.00000
    299       5.6336      0.00000
    300       5.6664      0.00000
    301       5.7158      0.00000
    302       5.8116      0.00000
    303       5.8527      0.00000
    304       5.8719      0.00000
    305       5.9249      0.00000
    306       5.9373      0.00000
    307       5.9797      0.00000
    308       6.0903      0.00000
    309       6.1017      0.00000
    310       6.2358      0.00000
    311       6.2445      0.00000
    312       6.2598      0.00000
    313       6.3190      0.00000
    314       6.3688      0.00000
    315       6.4361      0.00000
    316       6.4688      0.00000
    317       6.4991      0.00000
    318       6.5206      0.00000
    319       6.5326      0.00000
    320       6.5848      0.00000
    321       6.6138      0.00000
    322       6.6732      0.00000
    323       6.7179      0.00000
    324       6.7295      0.00000
    325       6.7784      0.00000
    326       6.8072      0.00000
    327       6.8130      0.00000
    328       6.8676      0.00000
    329       6.9079      0.00000
    330       6.9457      0.00000
    331       6.9685      0.00000
    332       6.9800      0.00000
    333       7.0313      0.00000
    334       7.0477      0.00000
    335       7.0694      0.00000
    336       7.1263      0.00000
    337       7.1521      0.00000
    338       7.1786      0.00000
    339       7.2085      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.4053      2.00000
      2     -22.0675      2.00000
      3     -21.5685      2.00000
      4     -21.4768      2.00000
      5     -21.4389      2.00000
      6     -21.4260      2.00000
      7     -21.4071      2.00000
      8     -21.3806      2.00000
      9     -21.3635      2.00000
     10     -21.3285      2.00000
     11     -21.2518      2.00000
     12     -21.2312      2.00000
     13     -21.1464      2.00000
     14     -21.1309      2.00000
     15     -21.0526      2.00000
     16     -20.9956      2.00000
     17     -20.9498      2.00000
     18     -20.8604      2.00000
     19     -20.8086      2.00000
     20     -20.7780      2.00000
     21     -20.7034      2.00000
     22     -20.6547      2.00000
     23     -20.6208      2.00000
     24     -20.5668      2.00000
     25     -20.4921      2.00000
     26     -20.4581      2.00000
     27     -20.4279      2.00000
     28     -20.3425      2.00000
     29     -20.3028      2.00000
     30     -20.2683      2.00000
     31     -20.2338      2.00000
     32     -20.1738      2.00000
     33     -20.1045      2.00000
     34     -20.0935      2.00000
     35     -20.0700      2.00000
     36     -20.0452      2.00000
     37     -20.0181      2.00000
     38     -19.9913      2.00000
     39     -19.9832      2.00000
     40     -19.9628      2.00000
     41     -19.9082      2.00000
     42     -19.8527      2.00000
     43     -19.8345      2.00000
     44     -19.8185      2.00000
     45     -19.7645      2.00000
     46     -19.7313      2.00000
     47     -19.7098      2.00000
     48     -19.7090      2.00000
     49     -19.7010      2.00000
     50     -19.6930      2.00000
     51     -19.6867      2.00000
     52     -19.6603      2.00000
     53     -19.6582      2.00000
     54     -19.6564      2.00000
     55     -19.6530      2.00000
     56     -19.6431      2.00000
     57     -19.6410      2.00000
     58     -19.6352      2.00000
     59     -19.6291      2.00000
     60     -19.6234      2.00000
     61     -19.6224      2.00000
     62     -19.6070      2.00000
     63     -19.6037      2.00000
     64     -19.5875      2.00000
     65     -19.5775      2.00000
     66     -19.5175      2.00000
     67     -19.4659      2.00000
     68     -19.4396      2.00000
     69     -19.1829      2.00000
     70     -19.0065      2.00000
     71     -11.0906      2.00000
     72     -10.9684      2.00000
     73     -10.9099      2.00000
     74     -10.8859      2.00000
     75     -10.8569      2.00000
     76     -10.6730      2.00000
     77     -10.6422      2.00000
     78     -10.5615      2.00000
     79     -10.5397      2.00000
     80     -10.5061      2.00000
     81     -10.4095      2.00000
     82     -10.2973      2.00000
     83     -10.1818      2.00000
     84     -10.1161      2.00000
     85     -10.0440      2.00000
     86      -9.7899      2.00000
     87      -9.7503      2.00000
     88      -9.5867      2.00000
     89      -9.5051      2.00000
     90      -9.3276      2.00000
     91      -9.2414      2.00000
     92      -9.1790      2.00000
     93      -9.0298      2.00000
     94      -8.9569      2.00000
     95      -8.8909      2.00000
     96      -8.8744      2.00000
     97      -8.7600      2.00000
     98      -8.6869      2.00000
     99      -8.5914      2.00000
    100      -8.5770      2.00000
    101      -8.5128      2.00000
    102      -8.5039      2.00000
    103      -8.4687      2.00000
    104      -8.4457      2.00000
    105      -8.3491      2.00000
    106      -8.3233      2.00000
    107      -8.3106      2.00000
    108      -8.2929      2.00000
    109      -8.1506      2.00000
    110      -7.9716      2.00000
    111      -7.9166      2.00000
    112      -7.9135      2.00000
    113      -7.8919      2.00000
    114      -7.7797      2.00000
    115      -7.7521      2.00000
    116      -7.7466      2.00000
    117      -7.7245      2.00000
    118      -7.6792      2.00000
    119      -7.6356      2.00000
    120      -7.6270      2.00000
    121      -7.5998      2.00000
    122      -7.5907      2.00000
    123      -7.5571      2.00000
    124      -7.5408      2.00000
    125      -7.5345      2.00000
    126      -7.5195      2.00000
    127      -7.4914      2.00000
    128      -7.4583      2.00000
    129      -7.4349      2.00000
    130      -7.4137      2.00000
    131      -7.3681      2.00000
    132      -7.3442      2.00000
    133      -7.3122      2.00000
    134      -7.3062      2.00000
    135      -7.2931      2.00000
    136      -7.2079      2.00000
    137      -7.1178      2.00000
    138      -7.0494      2.00000
    139      -6.8671      2.00000
    140      -6.8152      2.00000
    141      -6.6532      2.00000
    142      -6.3159      2.00000
    143      -6.2062      2.00000
    144      -5.7909      2.00000
    145      -5.6747      2.00000
    146      -5.5740      2.00000
    147      -5.5647      2.00000
    148      -5.5259      2.00000
    149      -5.4629      2.00000
    150      -5.4346      2.00000
    151      -5.3672      2.00000
    152      -5.3479      2.00000
    153      -5.3303      2.00000
    154      -5.2966      2.00000
    155      -5.2842      2.00000
    156      -5.2624      2.00000
    157      -5.2478      2.00000
    158      -5.2409      2.00000
    159      -5.1532      2.00000
    160      -5.1341      2.00000
    161      -5.1194      2.00000
    162      -5.1047      2.00000
    163      -5.0763      2.00000
    164      -5.0601      2.00000
    165      -5.0299      2.00000
    166      -5.0161      2.00000
    167      -4.9852      2.00000
    168      -4.9667      2.00000
    169      -4.9504      2.00000
    170      -4.9180      2.00000
    171      -4.9021      2.00000
    172      -4.8739      2.00000
    173      -4.8519      2.00000
    174      -4.8260      2.00000
    175      -4.7933      2.00000
    176      -4.7722      2.00000
    177      -4.7572      2.00000
    178      -4.7252      2.00000
    179      -4.7192      2.00000
    180      -4.6913      2.00000
    181      -4.6713      2.00000
    182      -4.6522      2.00000
    183      -4.6318      2.00000
    184      -4.6250      2.00000
    185      -4.5921      2.00000
    186      -4.5834      2.00000
    187      -4.5351      2.00000
    188      -4.5292      2.00000
    189      -4.5109      2.00000
    190      -4.4738      2.00000
    191      -4.4313      2.00000
    192      -4.4295      2.00000
    193      -4.3976      2.00000
    194      -4.3649      2.00000
    195      -4.3326      2.00000
    196      -4.2941      2.00000
    197      -4.2211      2.00000
    198      -4.2133      2.00000
    199      -4.1705      2.00000
    200      -4.1561      2.00000
    201      -4.1460      2.00000
    202      -4.0970      2.00000
    203      -4.0781      2.00000
    204      -4.0723      2.00000
    205      -4.0547      2.00000
    206      -4.0254      2.00000
    207      -4.0232      2.00000
    208      -3.9872      2.00000
    209      -3.9782      2.00000
    210      -3.9484      2.00000
    211      -3.9382      2.00000
    212      -3.9271      2.00000
    213      -3.9046      2.00000
    214      -3.8823      2.00000
    215      -3.8472      2.00000
    216      -3.8429      2.00000
    217      -3.8188      2.00000
    218      -3.8119      2.00000
    219      -3.7687      2.00000
    220      -3.7625      2.00000
    221      -3.7566      2.00000
    222      -3.7503      2.00000
    223      -3.7398      2.00000
    224      -3.7105      2.00000
    225      -3.6911      2.00000
    226      -3.6774      2.00000
    227      -3.6480      2.00000
    228      -3.6296      2.00000
    229      -3.6074      2.00000
    230      -3.5589      2.00000
    231      -3.5483      2.00000
    232      -3.5217      2.00000
    233      -3.4880      2.00000
    234      -3.4653      2.00000
    235      -3.4383      2.00000
    236      -3.3852      2.00000
    237      -3.3635      2.00000
    238      -3.3371      2.00000
    239      -3.3049      2.00000
    240      -3.2896      2.00000
    241      -3.2732      2.00000
    242      -3.2619      2.00000
    243      -3.2204      2.00000
    244      -3.2086      2.00000
    245      -3.1888      2.00000
    246      -3.1690      2.00000
    247      -3.1591      2.00000
    248      -3.1151      2.00000
    249      -3.0658      2.00000
    250      -3.0582      2.00000
    251      -3.0456      2.00000
    252      -3.0111      2.00000
    253      -2.9887      2.00000
    254      -2.9724      2.00000
    255      -2.9601      2.00000
    256      -2.9533      2.00000
    257      -2.9361      2.00000
    258      -2.9314      2.00000
    259      -2.8974      2.00000
    260      -2.8857      2.00000
    261      -2.8611      2.00000
    262      -2.8560      2.00000
    263      -2.8428      2.00000
    264      -2.8058      2.00000
    265      -2.7417      2.00000
    266      -2.7090      2.00001
    267      -2.6855      2.00001
    268      -2.6674      2.00002
    269      -2.6379      2.00006
    270      -2.6294      2.00008
    271      -2.5815      2.00030
    272      -2.5730      2.00038
    273      -2.5685      2.00042
    274      -2.5490      2.00070
    275      -2.5297      2.00113
    276      -2.5035      2.00209
    277      -2.4867      2.00302
    278      -2.2990      2.05521
    279      -2.1832      2.03010
    280      -2.1589      1.98035
    281       3.4419      0.00000
    282       3.4815      0.00000
    283       3.8262      0.00000
    284       3.9497      0.00000
    285       3.9611      0.00000
    286       3.9915      0.00000
    287       4.0186      0.00000
    288       4.3257      0.00000
    289       4.5867      0.00000
    290       4.6919      0.00000
    291       4.7133      0.00000
    292       4.8229      0.00000
    293       4.9666      0.00000
    294       5.1075      0.00000
    295       5.1635      0.00000
    296       5.2663      0.00000
    297       5.3158      0.00000
    298       5.4231      0.00000
    299       5.4521      0.00000
    300       5.5734      0.00000
    301       5.6501      0.00000
    302       5.7837      0.00000
    303       5.8905      0.00000
    304       5.9357      0.00000
    305       6.0607      0.00000
    306       6.0937      0.00000
    307       6.1518      0.00000
    308       6.2168      0.00000
    309       6.2815      0.00000
    310       6.3386      0.00000
    311       6.3831      0.00000
    312       6.4277      0.00000
    313       6.4555      0.00000
    314       6.4783      0.00000
    315       6.5251      0.00000
    316       6.5589      0.00000
    317       6.5980      0.00000
    318       6.6218      0.00000
    319       6.6389      0.00000
    320       6.6671      0.00000
    321       6.7023      0.00000
    322       6.7167      0.00000
    323       6.7730      0.00000
    324       6.8031      0.00000
    325       6.8258      0.00000
    326       6.8674      0.00000
    327       6.9001      0.00000
    328       6.9226      0.00000
    329       6.9301      0.00000
    330       6.9606      0.00000
    331       7.0120      0.00000
    332       7.0153      0.00000
    333       7.0371      0.00000
    334       7.0562      0.00000
    335       7.0748      0.00000
    336       7.0934      0.00000
    337       7.1227      0.00000
    338       7.1520      0.00000
    339       7.1868      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
 19.178  26.762  -0.002  -0.001  -0.001  -0.004  -0.003  -0.002
 26.762  37.350  -0.003  -0.002  -0.002  -0.006  -0.004  -0.003
 -0.002  -0.003   4.278  -0.000   0.000   7.979  -0.000   0.000
 -0.001  -0.002  -0.000   4.278  -0.000  -0.000   7.979  -0.000
 -0.001  -0.002   0.000  -0.000   4.278   0.000  -0.000   7.979
 -0.004  -0.006   7.979  -0.000   0.000  14.890  -0.001   0.000
 -0.003  -0.004  -0.000   7.979  -0.000  -0.001  14.890  -0.001
 -0.002  -0.003   0.000  -0.000   7.979   0.000  -0.001  14.890
 total augmentation occupancy for first ion, spin component:           1
 13.356  -7.078   0.195   0.003   0.075  -0.080  -0.003  -0.033
 -7.078   3.881  -0.113   0.001  -0.042   0.046   0.001   0.019
  0.195  -0.113   5.979   0.059  -0.119  -1.967  -0.015   0.046
  0.003   0.001   0.059   6.441   0.021  -0.015  -2.147  -0.009
  0.075  -0.042  -0.119   0.021   5.976   0.046  -0.009  -1.966
 -0.080   0.046  -1.967  -0.015   0.046   0.667   0.005  -0.018
 -0.003   0.001  -0.015  -2.147  -0.009   0.005   0.736   0.003
 -0.033   0.019   0.046  -0.009  -1.966  -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   57740.42145 57513.10416-69076.59816     6.53068   339.16262  -122.76418
  Hartree 67791.82947 67321.62042-56905.75636    50.06712   366.52094   -71.38785
  E(xc)   -2610.79019 -2609.39164 -2610.88205     0.66410    -0.22006    -0.45585
  Local  ************************118071.84444   -39.21315  -720.37987   163.69441
  n-local  -802.71596  -796.50538  -783.06199    -9.32103    -3.17735     1.42612
  augment   335.83804   331.40465   330.57144     0.10920     1.26216     1.80290
  Kinetic 10536.64127 10465.37030 10449.63776     1.15491    18.65205    27.53257
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -19.1341256    -25.2673749    -40.6477357      9.9918308      1.8204975     -0.1518852
  in kB      -13.7811939    -18.1986155    -29.2761917      7.1965326      1.3111981     -0.1093940
  external PRESSURE =     -20.4186670 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2224.50
      direct lattice vectors                 reciprocal lattice vectors
     9.744320000  0.000000000  0.000000000     0.102623888  0.000000000  0.000000000
     0.000000000  9.744320000  0.000000000     0.000000000  0.102623888  0.000000000
     0.000000000  0.000000000 23.427680000     0.000000000  0.000000000  0.042684551

  length of vectors
     9.744320000  9.744320000 23.427680000     0.102623888  0.102623888  0.042684551


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.515E+01 0.112E+02 0.740E+02   -.469E+01 -.103E+02 -.737E+02   -.453E+00 -.791E+00 -.136E+00   0.508E-02 0.855E-02 0.612E-01
   0.229E+01 0.780E+01 0.232E+03   -.245E+01 -.758E+01 -.231E+03   0.879E-01 -.264E+00 -.416E+00   0.291E-03 0.310E-02 0.488E-01
   0.425E+02 0.587E+02 -.455E+03   -.423E+02 -.595E+02 0.455E+03   -.120E+00 0.678E+00 0.531E-02   0.149E-02 0.172E-01 -.178E-01
   0.230E+01 -.918E+01 0.508E+03   -.265E+01 0.118E+02 -.510E+03   0.320E+00 -.267E+01 0.136E+01   0.873E-02 -.438E-02 0.283E-02
   0.194E+02 -.134E+01 -.748E+02   -.164E+02 0.248E+01 0.758E+02   -.321E+01 -.702E+00 -.166E+01   0.217E-01 0.115E-01 0.699E-01
   0.817E+01 0.280E+00 0.376E+03   -.798E+01 -.105E+00 -.376E+03   -.197E+00 -.161E+00 0.184E+00   0.248E-03 -.457E-03 0.333E-01
   -.781E+01 0.856E+01 -.211E+03   0.138E+01 -.545E+01 0.212E+03   0.634E+01 -.311E+01 -.149E+01   -.253E-01 0.165E-02 0.365E-01
   0.723E-01 0.238E-01 0.749E+02   -.218E+00 -.180E+00 -.745E+02   0.265E-01 -.318E-01 -.863E-01   -.455E-03 -.135E-01 0.731E-01
   -.302E+00 0.564E+01 0.228E+03   0.187E+00 -.528E+01 -.228E+03   0.897E-01 -.353E+00 -.363E+00   -.296E-03 -.316E-02 0.465E-01
   0.343E+02 -.672E+02 -.444E+03   -.343E+02 0.657E+02 0.444E+03   0.114E+00 0.150E+01 0.134E+00   0.118E-01 -.108E-01 0.171E-01
   0.307E+01 -.145E+02 0.510E+03   -.333E+01 0.171E+02 -.511E+03   0.240E+00 -.261E+01 0.150E+01   0.129E-01 -.952E-02 0.249E-02
   0.117E+02 0.138E+01 -.103E+03   -.111E+02 -.200E+01 0.103E+03   -.236E+00 0.381E+00 0.671E+00   0.536E-02 -.271E-02 0.495E-01
   0.664E+01 -.220E+01 0.374E+03   -.658E+01 0.218E+01 -.374E+03   -.755E-01 -.202E-01 0.274E+00   0.499E-03 0.106E-02 0.362E-01
   0.710E+01 0.166E+02 -.270E+03   -.596E+01 -.160E+02 0.272E+03   -.137E+01 -.575E+00 -.168E+01   0.109E-02 -.730E-02 0.403E-01
   -.431E+01 -.158E+01 0.814E+02   0.439E+01 0.116E+01 -.817E+02   -.408E-01 0.390E+00 0.159E+00   -.557E-02 0.518E-02 0.558E-01
   -.644E+01 0.639E+01 0.227E+03   0.647E+01 -.608E+01 -.227E+03   0.622E-01 -.322E+00 0.135E+00   -.790E-04 0.375E-02 0.494E-01
   -.435E+02 0.896E+02 -.492E+03   0.406E+02 -.856E+02 0.490E+03   0.287E+01 -.409E+01 0.222E+01   -.167E-02 0.669E-02 0.473E-04
   -.586E+01 -.438E+01 0.512E+03   0.546E+01 0.714E+01 -.513E+03   0.439E+00 -.279E+01 0.147E+01   0.995E-04 -.397E-02 -.109E-02
   0.645E+00 -.152E+02 -.644E+02   -.125E+01 0.165E+02 0.641E+02   0.331E+00 -.414E+00 0.100E+00   -.126E-01 -.369E-02 0.565E-01
   -.126E+01 0.708E+00 0.381E+03   0.131E+01 -.695E+00 -.381E+03   -.158E-01 0.317E-01 -.443E+00   -.426E-02 -.250E-02 0.318E-01
   -.960E+01 -.234E+02 -.228E+03   0.123E+02 0.230E+02 0.226E+03   -.290E+01 0.494E+00 0.126E+01   0.737E-02 0.584E-02 0.267E-01
   -.319E+01 -.856E+01 0.754E+02   0.300E+01 0.758E+01 -.749E+02   0.129E+00 0.909E+00 -.310E+00   -.556E-02 -.202E-02 0.577E-01
   0.149E-01 0.452E+01 0.233E+03   0.396E+00 -.427E+01 -.233E+03   -.323E+00 -.203E+00 0.135E+00   0.107E-02 -.275E-02 0.493E-01
   -.427E+02 -.777E+02 -.467E+03   0.372E+02 0.785E+02 0.471E+03   0.573E+01 -.525E+00 -.430E+01   -.217E-01 -.199E-01 -.637E-02
   -.659E+01 -.678E+01 0.512E+03   0.605E+01 0.956E+01 -.514E+03   0.578E+00 -.277E+01 0.149E+01   -.337E-04 -.681E-02 -.279E-02
   -.493E+01 0.268E+01 -.103E+03   0.381E+01 -.426E+01 0.101E+03   0.145E+01 0.884E+00 0.229E+01   -.787E-02 0.141E-02 0.495E-01
   -.266E+01 -.647E+01 0.385E+03   0.245E+01 0.608E+01 -.385E+03   0.216E+00 0.383E+00 -.184E+00   -.563E-02 -.700E-03 0.370E-01
   -.285E+02 0.140E+02 -.279E+03   0.255E+02 -.148E+02 0.278E+03   0.302E+01 0.110E+01 0.260E+00   0.600E-03 -.664E-02 0.284E-01
   -.262E+02 0.225E+02 -.549E+03   0.297E+02 -.221E+02 0.547E+03   -.348E+01 -.361E+00 0.228E+01   0.511E-02 0.130E-01 -.136E-01
   -.947E+01 0.658E+02 -.570E+03   0.675E+01 -.649E+02 0.567E+03   0.275E+01 -.123E+01 0.250E+01   -.116E-01 0.173E-01 -.212E-01
   0.314E+02 -.266E+02 -.570E+03   -.244E+02 0.247E+02 0.566E+03   -.729E+01 0.211E+01 0.412E+01   -.150E-01 0.204E-01 -.563E-01
   0.764E+02 -.481E+02 0.903E+03   -.962E+02 0.412E+02 -.928E+03   0.198E+02 0.690E+01 0.254E+02   0.205E-02 0.632E-02 -.369E-01
   0.531E+02 -.245E+02 -.116E+03   -.635E+02 0.367E+02 0.129E+03   0.103E+02 -.122E+02 -.130E+02   0.108E-01 0.148E-01 0.826E-01
   0.108E+03 0.540E+01 0.458E+03   -.132E+03 -.712E+01 -.458E+03   0.240E+02 0.176E+01 -.518E+00   0.204E-02 0.170E-02 0.640E-01
   0.845E+02 0.999E+02 -.337E+03   -.931E+02 -.110E+03 0.318E+03   0.862E+01 0.103E+02 0.195E+02   -.850E-02 0.358E-01 0.394E-01
   -.380E+02 0.794E+02 0.863E+03   0.314E+02 -.109E+03 -.849E+03   0.656E+01 0.291E+02 -.147E+02   0.998E-02 0.739E-02 -.280E-01
   -.612E+02 -.287E+02 0.711E+02   0.796E+02 0.383E+02 -.800E+02   -.184E+02 -.984E+01 0.859E+01   0.787E-02 0.179E-01 0.108E+00
   -.857E+02 0.655E+01 0.448E+03   0.107E+03 -.911E+01 -.448E+03   -.211E+02 0.245E+01 -.333E+00   -.145E-02 -.437E-02 0.604E-01
   0.368E+02 -.235E+02 -.616E+03   -.304E+02 0.104E+02 0.633E+03   -.635E+01 0.131E+02 -.168E+02   -.611E-02 0.816E-02 0.758E-02
   0.168E+02 0.975E+02 0.709E+03   -.204E+02 -.121E+03 -.713E+03   0.373E+01 0.230E+02 0.411E+01   -.222E-02 -.130E-02 0.218E-01
   0.618E+02 -.811E+01 -.912E+02   -.757E+02 0.554E+01 0.758E+02   0.135E+02 0.187E+01 0.166E+02   -.312E-01 0.116E-02 0.910E-01
   0.167E+02 -.937E+02 0.641E+03   -.185E+02 0.115E+03 -.637E+03   0.171E+01 -.212E+02 -.470E+01   0.978E-02 -.666E-03 0.301E-01
   0.488E+02 -.867E+02 -.325E+03   -.535E+02 0.104E+03 0.342E+03   0.484E+01 -.171E+02 -.169E+02   0.164E-01 0.219E-02 0.595E-01
   -.212E+02 0.977E+02 0.160E+03   0.280E+02 -.119E+03 -.151E+03   -.675E+01 0.217E+02 -.924E+01   0.388E-02 0.768E-02 0.849E-01
   0.795E+02 0.898E+02 -.860E+03   -.820E+02 -.736E+02 0.891E+03   0.255E+01 -.161E+02 -.307E+02   0.185E-01 0.111E-01 -.226E-01
   -.253E+02 -.453E+02 0.303E+03   0.318E+02 0.585E+02 -.314E+03   -.659E+01 -.132E+02 0.104E+02   0.508E-02 0.731E-02 0.819E-01
   -.588E+02 0.114E+03 -.943E+03   0.634E+02 -.122E+03 0.966E+03   -.453E+01 0.760E+01 -.220E+02   0.356E-02 0.153E-01 -.221E-01
   0.897E+02 -.469E+02 0.892E+03   -.116E+03 0.424E+02 -.913E+03   0.262E+02 0.448E+01 0.202E+02   0.956E-03 -.779E-03 -.305E-01
   0.734E+02 -.457E+02 -.691E+02   -.888E+02 0.548E+02 0.784E+02   0.151E+02 -.895E+01 -.995E+01   0.214E-01 -.153E-01 0.103E+00
   0.103E+03 -.306E+00 0.456E+03   -.127E+03 -.116E+01 -.455E+03   0.241E+02 0.156E+01 -.715E+00   0.200E-02 -.250E-02 0.621E-01
   -.649E+02 -.681E+01 -.426E+03   0.822E+02 -.654E+01 0.414E+03   -.173E+02 0.131E+02 0.130E+02   -.808E-02 -.299E-01 0.571E-01
   -.460E+02 0.852E+02 0.861E+03   0.402E+02 -.114E+03 -.845E+03   0.584E+01 0.288E+02 -.161E+02   0.129E-01 -.102E-01 -.335E-01
   -.505E+02 -.412E+02 0.596E+02   0.650E+02 0.517E+02 -.704E+02   -.146E+02 -.104E+02 0.106E+02   0.445E-02 -.146E-01 0.876E-01
   -.893E+02 0.387E+01 0.447E+03   0.111E+03 -.559E+01 -.447E+03   -.219E+02 0.166E+01 -.461E+00   -.397E-03 0.561E-02 0.644E-01
   -.672E+02 0.729E+02 -.705E+03   0.876E+02 -.804E+02 0.722E+03   -.204E+02 0.784E+01 -.171E+02   -.745E-02 0.929E-03 0.134E-01
   0.998E+01 0.949E+02 0.694E+03   -.122E+02 -.118E+03 -.696E+03   0.227E+01 0.232E+02 0.220E+01   -.390E-02 -.648E-02 0.226E-01
   0.463E+02 0.267E+02 -.141E+03   -.578E+02 -.305E+02 0.124E+03   0.119E+02 0.394E+01 0.169E+02   -.806E-02 -.518E-03 0.766E-01
   0.183E+02 -.985E+02 0.648E+03   -.199E+02 0.120E+03 -.644E+03   0.158E+01 -.211E+02 -.404E+01   0.123E-01 0.264E-02 0.351E-01
   0.604E+02 0.130E+02 -.404E+03   -.717E+02 -.119E+02 0.421E+03   0.114E+02 -.103E+01 -.168E+02   0.118E-01 -.572E-02 0.595E-01
   -.353E+02 0.766E+02 0.132E+03   0.447E+02 -.957E+02 -.118E+03   -.930E+01 0.192E+02 -.135E+02   -.342E-02 -.112E-01 0.959E-01
   -.410E+02 -.395E+02 0.345E+03   0.518E+02 0.500E+02 -.361E+03   -.109E+02 -.104E+02 0.156E+02   0.610E-02 -.622E-02 0.865E-01
   -.114E+03 -.623E+02 -.930E+03   0.124E+03 0.696E+02 0.953E+03   -.103E+02 -.733E+01 -.226E+02   -.959E-02 0.235E-02 -.375E-01
   0.687E+02 -.477E+02 0.909E+03   -.900E+02 0.411E+02 -.934E+03   0.214E+02 0.664E+01 0.246E+02   -.138E-02 0.439E-02 -.325E-01
   0.517E+02 -.178E+02 -.118E+03   -.648E+02 0.315E+02 0.132E+03   0.132E+02 -.138E+02 -.146E+02   -.127E-01 0.116E-01 0.803E-01
   0.600E+02 0.410E+02 0.545E+03   -.762E+02 -.518E+02 -.557E+03   0.162E+02 0.109E+02 0.119E+02   -.499E-02 0.180E-02 0.575E-01
   -.190E+02 0.112E+03 -.350E+03   0.888E+01 -.127E+03 0.331E+03   0.101E+02 0.148E+02 0.189E+02   -.290E-02 0.152E-01 0.323E-01
   -.576E+02 0.824E+02 0.856E+03   0.543E+02 -.111E+03 -.840E+03   0.329E+01 0.289E+02 -.168E+02   0.289E-03 0.405E-02 -.279E-01
   -.792E+02 -.449E+02 0.117E+03   0.973E+02 0.564E+02 -.130E+03   -.180E+02 -.115E+02 0.134E+02   -.680E-02 -.111E-03 0.854E-01
   -.327E+02 0.437E+02 0.345E+03   0.398E+02 -.562E+02 -.329E+03   -.716E+01 0.123E+02 -.159E+02   0.743E-03 -.506E-02 0.709E-01
   -.752E+02 -.107E+03 -.493E+03   0.852E+02 0.131E+03 0.487E+03   -.985E+01 -.238E+02 0.616E+01   0.141E-01 0.775E-02 0.167E-01
   0.356E-01 0.701E+02 0.697E+03   0.389E+00 -.869E+02 -.700E+03   -.330E+00 0.168E+02 0.341E+01   -.158E-02 -.253E-02 0.249E-01
   0.973E+01 0.634E+02 -.128E+03   -.142E+02 -.795E+02 0.114E+03   0.538E+01 0.157E+02 0.123E+02   0.332E-01 0.150E-01 0.678E-01
   0.546E+01 -.823E+02 0.643E+03   -.827E+01 0.102E+03 -.638E+03   0.273E+01 -.197E+02 -.515E+01   -.528E-02 -.104E-02 0.247E-01
   -.112E+02 -.144E+03 -.320E+03   0.426E+01 0.165E+03 0.334E+03   0.711E+01 -.212E+02 -.137E+02   -.123E-01 -.152E-04 0.647E-01
   -.314E+02 0.591E+02 0.147E+03   0.366E+02 -.742E+02 -.135E+03   -.524E+01 0.152E+02 -.120E+02   -.166E-02 0.524E-02 0.795E-01
   0.117E+02 0.208E+03 -.910E+03   -.183E+02 -.230E+03 0.926E+03   0.648E+01 0.224E+02 -.157E+02   -.130E-01 0.928E-02 -.191E-01
   -.148E+02 -.615E+02 0.291E+03   0.182E+02 0.778E+02 -.300E+03   -.337E+01 -.163E+02 0.881E+01   -.681E-02 0.372E-02 0.788E-01
   0.742E+02 0.127E+03 -.994E+03   -.865E+02 -.130E+03 0.102E+04   0.123E+02 0.299E+01 -.286E+02   -.697E-02 0.162E-01 -.440E-01
   0.707E+02 -.471E+02 0.905E+03   -.928E+02 0.412E+02 -.929E+03   0.222E+02 0.592E+01 0.237E+02   -.139E-02 -.908E-03 -.293E-01
   0.451E+02 -.585E+02 -.109E+03   -.562E+02 0.707E+02 0.124E+03   0.109E+02 -.121E+02 -.156E+02   -.124E-01 -.843E-02 0.873E-01
   0.623E+02 0.447E+02 0.564E+03   -.782E+02 -.567E+02 -.578E+03   0.159E+02 0.120E+02 0.138E+02   -.569E-02 -.523E-02 0.542E-01
   -.245E+02 0.517E+01 -.492E+03   0.265E+02 -.209E+02 0.482E+03   -.194E+01 0.156E+02 0.989E+01   -.814E-02 -.212E-01 0.329E-01
   -.551E+02 0.821E+02 0.857E+03   0.507E+02 -.111E+03 -.840E+03   0.438E+01 0.289E+02 -.168E+02   -.143E-03 -.750E-02 -.321E-01
   -.613E+02 -.368E+02 0.813E+02   0.763E+02 0.488E+02 -.943E+02   -.151E+02 -.119E+02 0.127E+02   -.627E-02 -.138E-02 0.800E-01
   -.508E+02 0.348E+02 0.359E+03   0.614E+02 -.466E+02 -.346E+03   -.106E+02 0.117E+02 -.136E+02   -.121E-02 0.477E-02 0.717E-01
   -.103E+03 0.581E+02 -.651E+03   0.120E+03 -.663E+02 0.659E+03   -.172E+02 0.820E+01 -.785E+01   0.446E-02 -.136E-02 0.145E-01
   0.452E+01 0.491E+02 0.702E+03   -.459E+01 -.641E+02 -.706E+03   0.168E+00 0.150E+02 0.361E+01   -.134E-02 -.774E-02 0.254E-01
   0.458E+02 0.616E+02 -.183E+03   -.600E+02 -.754E+02 0.167E+03   0.133E+02 0.142E+02 0.172E+02   0.935E-02 -.863E-02 0.643E-01
   0.114E+01 -.921E+02 0.655E+03   -.330E+01 0.113E+03 -.651E+03   0.207E+01 -.205E+02 -.416E+01   -.661E-02 0.357E-02 0.274E-01
   0.223E+02 0.149E+02 -.389E+03   -.323E+02 -.859E+01 0.401E+03   0.100E+02 -.634E+01 -.122E+02   -.106E-01 -.337E-02 0.544E-01
   -.364E+02 0.227E+02 0.128E+03   0.462E+02 -.301E+02 -.113E+03   -.974E+01 0.741E+01 -.146E+02   0.196E-02 -.768E-02 0.843E-01
   0.284E+02 -.920E+02 -.625E+03   -.426E+02 0.883E+02 0.605E+03   0.143E+02 0.355E+01 0.195E+02   -.461E-01 0.864E-02 -.207E-01
   -.233E+02 -.528E+02 0.302E+03   0.290E+02 0.659E+02 -.314E+03   -.567E+01 -.131E+02 0.111E+02   -.649E-02 -.314E-02 0.772E-01
   0.830E+02 -.172E+03 -.804E+03   -.839E+02 0.184E+03 0.815E+03   0.603E+00 -.118E+02 -.110E+02   0.874E-03 -.134E-01 -.402E-01
   0.180E+02 0.115E+03 -.937E+03   -.179E+02 -.119E+03 0.955E+03   0.464E-01 0.415E+01 -.174E+02   -.132E-01 0.384E-01 -.530E-01
   -.201E+01 0.504E+01 -.487E+03   -.192E+02 0.176E+02 0.479E+03   0.212E+02 -.226E+02 0.822E+01   -.342E-01 0.233E-01 0.188E-01
   -.899E+02 -.169E+03 -.945E+03   0.118E+03 0.163E+03 0.972E+03   -.279E+02 0.674E+01 -.267E+02   -.107E-01 -.236E-01 -.397E-01
   -.912E+02 0.878E+01 -.923E+03   0.113E+03 0.222E+02 0.934E+03   -.216E+02 -.310E+02 -.107E+02   0.179E-01 0.180E-01 -.429E-01
   0.964E+02 -.159E+03 -.722E+03   -.107E+03 0.186E+03 0.698E+03   0.106E+02 -.271E+02 0.236E+02   0.293E-01 -.230E-01 -.858E-02
   -.939E+02 0.115E+02 -.938E+03   0.751E+02 -.161E+02 0.968E+03   0.186E+02 0.496E+01 -.294E+02   -.135E-01 0.710E-02 -.775E-01
   0.157E+03 -.404E+02 -.861E+03   -.169E+03 0.250E+01 0.862E+03   0.117E+02 0.377E+02 -.183E+01   0.304E-03 0.126E-02 -.103E+00
   -.121E+02 -.496E+02 0.134E+03   0.142E+02 0.564E+02 -.133E+03   -.212E+01 -.687E+01 -.538E+00   0.392E-02 0.121E-01 -.334E-02
   -.437E+02 -.177E+02 0.210E+03   0.475E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.707E+01   0.306E-02 0.134E-02 -.103E-01
   -.197E+02 -.467E+02 0.140E+03   0.228E+02 0.532E+02 -.140E+03   -.307E+01 -.656E+01 0.125E+00   0.388E-02 0.589E-02 -.458E-02
   -.431E+02 -.137E+02 0.210E+03   0.468E+02 0.156E+02 -.218E+03   -.373E+01 -.196E+01 0.720E+01   0.325E-02 -.105E-02 -.110E-01
   -.144E+02 -.493E+02 0.135E+03   0.167E+02 0.560E+02 -.134E+03   -.229E+01 -.675E+01 -.480E+00   0.200E-02 0.786E-02 -.369E-02
   -.409E+02 -.152E+02 0.212E+03   0.442E+02 0.173E+02 -.219E+03   -.327E+01 -.211E+01 0.738E+01   0.983E-03 0.853E-03 -.951E-02
   -.169E+02 -.485E+02 0.136E+03   0.195E+02 0.552E+02 -.135E+03   -.259E+01 -.670E+01 -.330E+00   0.157E-02 0.442E-02 -.398E-02
   -.418E+02 -.148E+02 0.212E+03   0.452E+02 0.168E+02 -.219E+03   -.338E+01 -.199E+01 0.736E+01   0.115E-02 -.509E-03 -.104E-01
   -.330E+02 0.414E+02 -.289E+02   0.388E+02 -.447E+02 0.245E+02   -.567E+01 0.328E+01 0.435E+01   -.764E-02 0.492E-02 0.800E-02
   0.467E+02 0.543E+02 -.952E+02   -.528E+02 -.590E+02 0.917E+02   0.594E+01 0.464E+01 0.337E+01   0.584E-02 0.318E-02 0.902E-03
   0.475E+02 -.769E+02 -.145E+03   -.525E+02 0.836E+02 0.144E+03   0.500E+01 -.657E+01 0.634E+00   -.602E-03 -.475E-02 -.561E-02
   -.242E+02 0.757E+02 -.159E+03   0.266E+02 -.834E+02 0.160E+03   -.240E+01 0.777E+01 -.257E+00   0.217E-02 0.402E-02 -.756E-02
   0.331E+02 0.207E+01 -.196E+03   -.374E+02 -.527E+01 0.203E+03   0.438E+01 0.318E+01 -.626E+01   0.828E-02 0.159E-02 -.115E-01
   -.925E+02 -.493E+01 -.146E+03   0.101E+03 0.564E+01 0.145E+03   -.818E+01 -.722E+00 0.990E+00   -.441E-02 0.547E-03 -.119E-01
   -.344E+02 -.555E+02 -.176E+03   0.397E+02 0.591E+02 0.182E+03   -.540E+01 -.345E+01 -.544E+01   -.151E-02 -.191E-02 -.150E-01
   0.654E+02 -.762E+02 -.111E+03   -.691E+02 0.804E+02 0.107E+03   0.411E+01 -.462E+01 0.442E+01   0.312E-02 -.516E-02 -.176E-01
 -----------------------------------------------------------------------------------------------
   -.104E+03 -.858E+02 0.846E+02   -.284E-13 -.256E-12 0.379E-11   0.104E+03 0.857E+02 -.874E+02   -.798E-01 0.141E+00 0.281E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.22251      1.26131      9.04344         0.007997      0.134211      0.219316
      3.61639      1.20186      7.19583        -0.070796     -0.050134      0.078240
      2.93514      0.85385     14.25022         0.082567     -0.109087     -0.075662
      0.95336      3.86737      3.50655        -0.015366     -0.028414      0.129111
      0.88511      3.71588     10.83686        -0.150657      0.444951     -0.607494
      3.39957      3.60760      5.35624        -0.006103      0.012679      0.069708
      3.33962      3.36737     12.56541        -0.114141     -0.000724     -0.122347
      1.23036      6.14443      8.94875        -0.119666     -0.202272      0.375786
      3.67381      6.07690      7.18436        -0.026479      0.002385      0.204210
      3.24706      5.76274     14.44754         0.113889      0.076767     -0.096792
      1.08088      8.72505      3.43409        -0.009058     -0.000591      0.117207
      0.83505      8.52989     10.86021         0.346054     -0.242453      0.045958
      3.47900      8.48857      5.35309        -0.009612     -0.040228      0.079554
      3.35486      8.17110     12.63260        -0.226982     -0.016196     -0.371400
      6.06295      1.68164      9.06016         0.029722     -0.029862     -0.080468
      8.44711      0.95776      7.22042         0.093504     -0.010713      0.041200
      7.89781      1.21632     14.47530        -0.032247     -0.102848     -0.197080
      5.78885      3.58967      3.47989         0.042748     -0.029697      0.139896
      5.82152      4.13223     10.79981        -0.288878      0.849812     -0.115702
      8.22723      3.38064      5.37634         0.027743      0.041597      0.071542
      8.14884      3.45122     12.56317        -0.162186      0.090307     -0.300071
      6.13485      6.60862      9.02305        -0.066748     -0.067416      0.252846
      8.50944      5.88563      7.14719         0.088035      0.043822      0.178017
      7.94972      6.41107     15.28664         0.212827      0.191300     -0.203861
      5.86005      8.46696      3.45793         0.044687      0.004604      0.160359
      5.72428      9.00627     10.85230         0.321118     -0.700266      0.671540
      8.32562      8.27961      5.30484         0.005727     -0.003247      0.049211
      8.17103      8.34073     12.77915        -0.050458      0.220890     -0.247385
      9.39864      3.78391     15.25186        -0.011427      0.062569     -0.154427
      5.24158      2.18804     15.25044         0.022492     -0.238508     -0.324168
      5.53393      5.04376     16.54615        -0.355055      0.191769     -0.791202
      0.67119      0.16173      2.42132        -0.004368     -0.002853     -0.033604
      0.76780      0.29346     10.27278        -0.100241      0.011123     -0.079711
      2.91128      2.35946      6.28834         0.003082      0.043451     -0.040719
      2.92675      1.79923     12.91432         0.029833      0.066369     -0.028018
      1.47831      2.63152      2.52086         0.014813      0.020890     -0.046875
      1.49556      2.70844      9.72226        -0.031153     -0.230494     -0.182024
      4.04844      4.78404      6.27610         0.019972     -0.113953     -0.086616
      3.44628      4.24497     13.93270         0.004992     -0.031710      0.071400
      4.50654      3.02370      4.31286         0.063307     -0.018391     -0.065283
      4.34341      3.66693     11.26079        -0.469709     -0.698454      1.179410
      2.14386      4.25717      4.55451        -0.076751      0.023664     -0.059464
      1.90373      3.95884     12.03262         0.139670     -0.036308      0.053520
      2.57870      0.69806      8.34730         0.062351     -0.007800     -0.092047
      1.45730      0.69046     14.92134         0.094465      0.094531      0.075317
      0.11021      1.42344      7.87481        -0.079332      0.010775     -0.100489
      8.73690      2.26110     15.43366         0.019569      0.066382      0.100343
      0.46855      5.08377      2.57039         0.000636      0.009191     -0.029449
      0.66453      5.14960     10.10374        -0.270538      0.198366     -0.514950
      2.97805      7.24526      6.28421        -0.016130      0.090151     -0.088002
      3.71917      6.70371     13.18354        -0.042690     -0.321160      0.200067
      1.58928      7.44464      2.49881         0.013805     -0.020997     -0.044106
      1.37728      7.59736      9.65529        -0.041110      0.096661     -0.071885
      4.08337      9.68223      6.28579         0.019307     -0.065805     -0.054576
      3.64838      9.19103     13.85245        -0.026363      0.279536      0.289982
      4.61780      7.90053      4.34818         0.049674      0.007342     -0.051180
      4.25961      8.49336     11.33067         0.300840      0.136366     -0.304035
      2.24916      9.12422      4.50229        -0.059853      0.026223     -0.053707
      1.79826      8.39730     12.17029         0.153446      0.025738      0.084142
      2.67365      5.63953      8.39714         0.099351      0.024230     -0.146803
      0.25361      6.27231      7.66067        -0.054354      0.057505     -0.156412
      8.99388      5.25040     15.92605         0.067577     -0.027169      0.110783
      5.41072      9.63904      2.44869         0.006891     -0.002350     -0.046533
      5.58200      0.79556     10.34351         0.091669     -0.019988      0.187931
      7.93904      1.91280      6.00913        -0.033020      0.059476     -0.035530
      7.62937      1.97195     13.03947        -0.001091     -0.043519      0.112535
      6.31234      2.32119      2.53686        -0.013317      0.006110     -0.043238
      6.39338      3.17739      9.61049         0.085972     -0.092950      0.130436
      8.53974      4.34863      6.64330        -0.021332     -0.127706     -0.115794
      8.97620      4.18692     13.72703         0.093442      0.063549      0.199135
      9.47558      3.22251      4.35528         0.091903     -0.019462     -0.077333
      9.19630      3.19497     11.41241         0.972920     -0.329631     -1.670347
      6.95325      3.96298      4.55802        -0.083761      0.016452     -0.064871
      6.85670      4.26285     12.05008         0.192224     -0.106675      0.094745
      7.36775      0.96360      8.43014        -0.062139      0.016970      0.010312
      6.47883      1.04729     15.29244        -0.104929      0.073537      0.079283
      4.92637      1.82554      7.91693         0.036707      0.006974      0.014101
      3.80646      1.46561     15.50083        -0.007499      0.038751      0.081515
      5.37401      4.77851      2.47698        -0.007534      0.020273     -0.068470
      5.70209      5.65574     10.26315        -0.200446      0.100388     -0.423545
      8.02405      6.79255      5.89061        -0.038696      0.077269     -0.075030
      8.13518      7.01162     13.74135         0.074821     -0.148711      0.104324
      6.35244      7.18407      2.51896         0.012861     -0.000110     -0.047253
      6.29235      8.10836      9.62738        -0.000347      0.095768     -0.121746
      8.64195      9.21814      6.59683         0.003070     -0.063265     -0.060695
      8.58395      9.54541     13.93820         0.038627      0.062259      0.033563
      9.57290      8.14634      4.28435         0.103652     -0.016081     -0.065276
      9.10077      8.08767     11.38626        -0.915246      0.412490      1.966937
      7.05564      8.87635      4.48975        -0.099580      0.044064     -0.083714
      6.72973      8.83745     12.16516         0.077140     -0.032122      0.021188
      7.53745      6.07474      8.42896         0.005775     -0.017257     -0.080519
      6.52173      5.67958     15.35642         0.028650     -0.149112     -0.266208
      5.04257      6.65376      7.83014        -0.033201      0.017189     -0.123296
      4.18898      5.81620     15.77844        -0.208894      0.077678      0.332356
      5.37259      3.41269     16.28271         0.053693      0.164302      0.122447
      5.25373      2.62927     13.65042        -0.109274      0.102857      0.177207
      8.12337      7.62255     16.38617         0.022344     -0.056631      0.014178
      1.17910      3.58334     15.77204         0.020084     -0.016832      0.037363
      1.73861      6.33920     14.78046         0.372132     -0.090916      0.015152
      6.57663      5.06475     17.86165        -0.211004      0.295645      0.419857
      4.27769      5.67586     18.06695        -0.221054     -0.123677     -0.225485
      0.97890      1.10553      2.51757         0.000310     -0.023668      0.000834
      1.91994      2.91559      1.70414         0.005422     -0.015459      0.020439
      0.90863      5.97807      2.57133         0.003218     -0.005289      0.007839
      2.02044      7.69333      1.66475        -0.003128     -0.010967      0.039090
      5.74587      0.83143      2.53578         0.003641     -0.017200     -0.013679
      6.68857      2.58671      1.68167         0.002769     -0.010311      0.022344
      5.74850      5.70069      2.54215         0.012602      0.006617      0.006739
      6.74205      7.43679      1.66582         0.009181     -0.017800      0.031927
      5.97266      2.20814     13.13075         0.052926     -0.014500     -0.026840
      0.77077      0.14309     14.50088        -0.139909     -0.101140     -0.080412
      7.52501      8.38132     16.28459         0.045137      0.036856     -0.014131
      1.44708      2.64098     15.78956         0.055014      0.000090     -0.008088
      1.24462      5.94755     15.52147         0.007389     -0.022640      0.076576
      7.53426      5.15073     17.71203        -0.098585     -0.012184     -0.219982
      4.88814      6.11207     18.68952        -0.020628      0.139622      0.155127
      3.75161      6.32170     17.50906         0.445079     -0.435442      0.511880
 -----------------------------------------------------------------------------------
    total drift:                                0.065238      0.042887      0.030949


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -846.1318628664 eV

  energy  without entropy=     -846.1755617357  energy(sigma->0) =     -846.14642916
 


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




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



volume of typ            1:     8.0 %

volume of typ            2:     5.1 %

volume of typ            3:     0.1 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.618   0.980   0.516   2.115
    2        0.619   0.978   0.513   2.110
    3        0.631   0.985   0.501   2.117
    4        0.627   0.982   0.503   2.113
    5        0.625   1.001   0.534   2.160
    6        0.619   0.975   0.509   2.103
    7        0.606   0.927   0.473   2.006
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.624   0.973   0.497   2.094
   11        0.627   0.983   0.505   2.115
   12        0.620   0.982   0.517   2.119
   13        0.619   0.974   0.508   2.102
   14        0.626   0.995   0.525   2.145
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.619   0.950   0.475   2.044
   18        0.629   0.982   0.501   2.112
   19        0.622   0.987   0.520   2.129
   20        0.617   0.981   0.519   2.118
   21        0.636   1.030   0.555   2.221
   22        0.619   0.988   0.526   2.134
   23        0.621   0.988   0.524   2.133
   24        0.621   0.947   0.471   2.038
   25        0.629   0.982   0.500   2.112
   26        0.616   0.966   0.502   2.084
   27        0.617   0.980   0.518   2.116
   28        0.599   0.889   0.430   1.917
   29        0.624   0.959   0.476   2.059
   30        0.624   0.966   0.487   2.077
   31        0.590   0.879   0.436   1.905
   32        1.238   2.974   0.009   4.222
   33        1.232   2.999   0.005   4.236
   34        1.235   2.987   0.006   4.228
   35        1.236   2.975   0.006   4.217
   36        1.238   2.973   0.010   4.220
   37        1.234   3.000   0.006   4.240
   38        1.233   2.996   0.005   4.234
   39        1.236   3.007   0.006   4.249
   40        1.235   2.990   0.006   4.231
   41        1.234   2.978   0.005   4.216
   42        1.234   2.992   0.005   4.231
   43        1.238   3.008   0.006   4.252
   44        1.235   2.991   0.006   4.232
   45        1.239   2.972   0.010   4.221
   46        1.230   3.005   0.005   4.240
   47        1.236   2.963   0.006   4.205
   48        1.239   2.973   0.009   4.221
   49        1.232   3.000   0.005   4.237
   50        1.235   2.988   0.006   4.228
   51        1.236   2.989   0.006   4.232
   52        1.238   2.972   0.010   4.220
   53        1.233   3.003   0.005   4.241
   54        1.233   2.993   0.005   4.231
   55        1.241   2.989   0.007   4.237
   56        1.235   2.991   0.006   4.232
   57        1.232   3.002   0.005   4.240
   58        1.234   2.993   0.005   4.232
   59        1.233   2.991   0.005   4.229
   60        1.236   2.989   0.006   4.231
   61        1.233   3.002   0.005   4.240
   62        1.240   2.950   0.006   4.196
   63        1.239   2.972   0.009   4.221
   64        1.235   2.992   0.006   4.233
   65        1.234   2.998   0.006   4.237
   66        1.243   2.990   0.007   4.239
   67        1.238   2.973   0.010   4.221
   68        1.236   2.988   0.006   4.230
   69        1.233   3.002   0.005   4.240
   70        1.241   2.997   0.007   4.245
   71        1.230   3.006   0.005   4.241
   72        1.233   3.020   0.006   4.259
   73        1.232   2.996   0.005   4.234
   74        1.238   2.995   0.006   4.239
   75        1.232   3.005   0.005   4.242
   76        1.240   2.952   0.006   4.198
   77        1.231   3.005   0.005   4.241
   78        1.242   2.974   0.007   4.223
   79        1.239   2.974   0.009   4.222
   80        1.234   3.001   0.006   4.241
   81        1.235   2.995   0.006   4.235
   82        1.229   2.971   0.004   4.204
   83        1.238   2.972   0.010   4.221
   84        1.233   2.999   0.006   4.238
   85        1.232   2.999   0.005   4.237
   86        1.233   2.947   0.005   4.184
   87        1.229   3.010   0.004   4.243
   88        1.238   2.953   0.006   4.197
   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        1.241   2.984   0.006   4.231
   93        1.231   3.007   0.005   4.243
   94        1.236   2.970   0.005   4.211
   95        1.230   2.991   0.005   4.226
   96        1.245   2.981   0.010   4.236
   97        1.244   2.952   0.011   4.207
   98        1.246   2.957   0.011   4.214
   99        1.244   2.953   0.010   4.207
  100        1.242   2.956   0.010   4.208
  101        1.250   2.949   0.014   4.213
  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        0.149   0.006   0.000   0.155
  112        0.153   0.006   0.000   0.159
  113        0.148   0.006   0.000   0.154
  114        0.152   0.006   0.000   0.158
  115        0.152   0.006   0.000   0.158
  116        0.152   0.006   0.000   0.158
  117        0.141   0.005   0.000   0.147
--------------------------------------------------
tot         108.08  239.24   16.07  363.39
 

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

   base      :      30000. kBytes
   nonlr-proj:      12071. kBytes
   fftplans  :      26030. kBytes
   grid      :      58576. kBytes
   one-center:        359. kBytes
   wavefun   :     299101. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1140.992
                            User time (sec):      846.325
                          System time (sec):      294.667
                         Elapsed time (sec):     1142.619
  
                   Maximum memory used (kb):      957648.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       427385
                          Major page faults:            0
                 Voluntary context switches:        41780