iterations/neb0_image08_iter18_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  01:20:19
 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  0.123  0.131  0.386-  46 1.62  37 1.62  44 1.63  33 1.63
   2  0.368  0.125  0.307-  77 1.62  54 1.63  44 1.63  34 1.63
   3  0.304  0.089  0.609-  55 1.62  45 1.63  35 1.64  78 1.64
   4  0.095  0.398  0.150-  48 1.61  71 1.62  42 1.63  36 1.67
   5  0.088  0.383  0.463-  43 1.60  37 1.62  49 1.63  72 1.63
   6  0.346  0.372  0.229-  42 1.63  38 1.63  40 1.63  34 1.63
   7  0.342  0.351  0.538-  43 1.64  39 1.65  35 1.66  41 1.68
   8  0.124  0.632  0.382-  61 1.62  53 1.62  60 1.63  49 1.63
   9  0.374  0.625  0.307-  93 1.62  38 1.62  50 1.63  60 1.63
  10  0.320  0.599  0.616-  39 1.62  99 1.63  94 1.63  51 1.63
  11  0.108  0.897  0.147-  32 1.61  87 1.62  58 1.63  52 1.67
  12  0.083  0.877  0.464-  53 1.62  33 1.62  59 1.63  88 1.63
  13  0.354  0.873  0.229-  58 1.62  56 1.63  54 1.63  50 1.63
  14  0.341  0.840  0.539-  51 1.61  57 1.61  55 1.63  59 1.63
  15  0.619  0.174  0.387-  75 1.62  77 1.62  68 1.63  64 1.63
  16  0.864  0.100  0.308-  46 1.62  75 1.62  85 1.62  65 1.62
  17  0.813  0.122  0.617-  66 1.64  47 1.65  76 1.65  86 1.66
  18  0.591  0.370  0.149-  79 1.61  73 1.63  40 1.63  67 1.67
  19  0.595  0.426  0.461-  41 1.62  80 1.62  74 1.63  68 1.63
  20  0.842  0.348  0.230-  71 1.62  73 1.62  65 1.62  69 1.62
  21  0.833  0.354  0.536-  72 1.57  74 1.60  70 1.61  66 1.64
  22  0.627  0.680  0.385-  91 1.61  93 1.62  80 1.62  84 1.62
  23  0.871  0.606  0.305-  69 1.62  91 1.62  61 1.62  81 1.62
  24  0.814  0.656  0.653-  97 1.65  92 1.66  82 1.67  62 1.69
  25  0.599  0.870  0.148-  63 1.61  56 1.63  89 1.63  83 1.66
  26  0.585  0.926  0.463-  84 1.62  64 1.62  57 1.62  90 1.66
  27  0.852  0.851  0.227-  87 1.62  89 1.62  81 1.63  85 1.63
  28  0.836  0.856  0.545-  90 1.64  82 1.66  88 1.68  86 1.71
  29  0.964  0.388  0.651-  98 1.63  70 1.63  62 1.67  47 1.68
  30  0.544  0.218  0.653-  95 1.63  78 1.63  96 1.66  76 1.69
  31  0.601  0.500  0.721- 101 1.61  95 1.67 100 1.69  92 1.70
  32  0.066  0.018  0.104- 102 1.00  11 1.61
  33  0.076  0.032  0.439-  12 1.62   1 1.63
  34  0.296  0.244  0.269-   2 1.63   6 1.63
  35  0.306  0.188  0.553-   3 1.64   7 1.66
  36  0.149  0.272  0.108- 103 0.97   4 1.67
  37  0.151  0.280  0.415-   1 1.62   5 1.62
  38  0.413  0.493  0.268-   9 1.62   6 1.63
  39  0.355  0.443  0.596-  10 1.62   7 1.65
  40  0.460  0.312  0.184-   6 1.63  18 1.63
  41  0.443  0.378  0.481-  19 1.62   7 1.68
  42  0.217  0.438  0.195-   6 1.63   4 1.63
  43  0.193  0.406  0.514-   5 1.60   7 1.64
  44  0.262  0.073  0.357-   1 1.63   2 1.63
  45  0.151  0.074  0.637- 111 0.98   3 1.63
  46  0.009  0.148  0.336-  16 1.62   1 1.62
  47  0.896  0.231  0.658-  17 1.65  29 1.68
  48  0.045  0.523  0.110- 104 1.00   4 1.61
  49  0.065  0.530  0.431-   5 1.63   8 1.63
  50  0.303  0.745  0.268-   9 1.63  13 1.63
  51  0.375  0.688  0.562-  14 1.61  10 1.63
  52  0.160  0.766  0.107- 105 0.97  11 1.67
  53  0.139  0.781  0.412-  12 1.62   8 1.62
  54  0.416  0.995  0.269-   2 1.63  13 1.63
  55  0.373  0.943  0.592-   3 1.62  14 1.63
  56  0.471  0.812  0.186-  13 1.63  25 1.63
  57  0.434  0.873  0.484-  14 1.61  26 1.62
  58  0.228  0.938  0.192-  13 1.62  11 1.63
  59  0.182  0.867  0.520-  12 1.63  14 1.63
  60  0.272  0.580  0.359-   8 1.63   9 1.63
  61  0.023  0.645  0.327-  23 1.62   8 1.62
  62  0.931  0.543  0.678-  29 1.67  24 1.69
  63  0.553  0.991  0.105- 106 1.00  25 1.61
  64  0.570  0.083  0.442-  26 1.62  15 1.63
  65  0.812  0.198  0.257-  16 1.62  20 1.62
  66  0.782  0.200  0.556-  21 1.64  17 1.64
  67  0.645  0.240  0.108- 107 0.97  18 1.67
  68  0.653  0.328  0.410-  15 1.63  19 1.63
  69  0.874  0.448  0.284-  23 1.62  20 1.62
  70  0.917  0.430  0.586-  21 1.61  29 1.63
  71  0.970  0.332  0.186-  20 1.62   4 1.62
  72  0.941  0.329  0.487-  21 1.57   5 1.63
  73  0.711  0.408  0.195-  20 1.62  18 1.63
  74  0.701  0.437  0.515-  21 1.60  19 1.63
  75  0.753  0.100  0.360-  15 1.62  16 1.62
  76  0.668  0.097  0.651-  17 1.65  30 1.69
  77  0.503  0.189  0.338-  15 1.62   2 1.62
  78  0.394  0.148  0.663-  30 1.63   3 1.64
  79  0.549  0.492  0.106- 108 1.00  18 1.61
  80  0.582  0.582  0.438-  19 1.62  22 1.62
  81  0.821  0.699  0.252-  23 1.62  27 1.63
  82  0.827  0.719  0.586-  28 1.66  24 1.67
  83  0.649  0.739  0.108- 109 0.97  25 1.66
  84  0.643  0.834  0.411-  26 1.62  22 1.62
  85  0.884  0.948  0.282-  16 1.62  27 1.63
  86  0.886  0.979  0.593-  17 1.66  28 1.71
  87  0.980  0.838  0.183-  27 1.62  11 1.62
  88  0.931  0.832  0.486-  12 1.63  28 1.68
  89  0.721  0.912  0.192-  27 1.62  25 1.63
  90  0.688  0.908  0.519-  28 1.64  26 1.66
  91  0.771  0.625  0.360-  22 1.61  23 1.62
  92  0.667  0.574  0.661-  24 1.66  31 1.70
  93  0.515  0.684  0.334-  22 1.62   9 1.62
  94  0.399  0.620  0.677- 117 0.98  10 1.63
  95  0.561  0.342  0.699-  30 1.63  31 1.67
  96  0.544  0.275  0.586- 110 0.98  30 1.66
  97  0.831  0.782  0.699- 112 0.97  24 1.65
  98  0.121  0.365  0.672- 113 0.98  29 1.63
  99  0.161  0.649  0.623- 114 0.98  10 1.63
 100  0.734  0.450  0.762- 115 0.98  31 1.69
 101  0.509  0.583  0.767- 116 0.99  31 1.61
 102  0.098  0.115  0.108-  32 1.00
 103  0.194  0.301  0.073-  36 0.97
 104  0.090  0.615  0.110-  48 1.00
 105  0.205  0.791  0.071-  52 0.97
 106  0.587  0.087  0.108-  63 1.00
 107  0.684  0.267  0.072-  67 0.97
 108  0.587  0.587  0.109-  79 1.00
 109  0.689  0.765  0.071-  83 0.97
 110  0.614  0.231  0.562-  96 0.98
 111  0.081  0.017  0.619-  45 0.98
 112  0.769  0.859  0.695-  97 0.97
 113  0.147  0.268  0.673-  98 0.98
 114  0.111  0.616  0.656-  99 0.98
 115  0.811  0.511  0.768- 100 0.98
 116  0.535  0.573  0.807- 101 0.99
 117  0.369  0.678  0.709-  94 0.98
 
  LATTYP: Found a simple tetragonal cell.
 ALAT       =     9.7443200000
 C/A-ratio  =     2.4042395980
  
  Lattice vectors:
  
 A1 = (   9.7443200000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   9.7443200000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  23.4276800000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

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


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


The constrained configuration has the point symmetry C_1 .


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


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

                                     Primitive cell                                     

  volume of cell :    2224.4997

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

  length of vectors
     9.744320000  9.744320000 23.427680000     0.102623888  0.102623888  0.042684551

  position of ions in fractional coordinates (direct lattice)
     0.122708210  0.131003010  0.386224280
     0.368377360  0.124901560  0.307360020
     0.303785840  0.089091130  0.609189880
     0.095087420  0.398446480  0.149884770
     0.088083260  0.382900580  0.462775670
     0.346126680  0.371788480  0.228837960
     0.341590220  0.350777050  0.537745650
     0.123513520  0.632127470  0.382182410
     0.374270200  0.625197460  0.306870530
     0.319737750  0.598693880  0.616056920
     0.108174080  0.896961160  0.146791780
     0.082945370  0.876932690  0.463772410
     0.354278110  0.872692210  0.228703300
     0.340775870  0.840045970  0.538978730
     0.619453500  0.174138420  0.386938210
     0.864124340  0.099851340  0.308409650
     0.812999810  0.122106480  0.616718160
     0.591324000  0.369948790  0.148746830
     0.594677060  0.425628210  0.461194030
     0.841559710  0.348496770  0.229695660
     0.832772130  0.353552470  0.536186070
     0.626832200  0.679764250  0.385354210
     0.870521790  0.605568120  0.305283710
     0.814374420  0.655962190  0.652578770
     0.598630590  0.870474400  0.147809220
     0.584697250  0.925820420  0.463434500
     0.851657300  0.851248390  0.226644050
     0.836035550  0.856400360  0.545111060
     0.964341260  0.388336600  0.650631790
     0.544220590  0.218146830  0.652720150
     0.600644750  0.500384410  0.720866890
     0.066130040  0.018159820  0.103561910
     0.076044610  0.031678540  0.438698210
     0.296016230  0.243699780  0.268624250
     0.305696080  0.188261450  0.552690980
     0.148959930  0.271619060  0.107811100
     0.150729670  0.279512670  0.415199250
     0.412716250  0.492519190  0.268101670
     0.355349900  0.443160030  0.596408130
     0.459728000  0.311865900  0.184301580
     0.442987220  0.377876510  0.480870870
     0.217261260  0.438449830  0.194616580
     0.193221380  0.406364730  0.514247250
     0.261885800  0.073200270  0.356510000
     0.151028610  0.074108860  0.637068450
     0.008559350  0.147641230  0.336342060
     0.896107440  0.231288820  0.657838820
     0.045334420  0.523278400  0.109925120
     0.065445830  0.530034350  0.431482710
     0.302869110  0.745098970  0.268447790
     0.375493250  0.687641570  0.561718400
     0.160348100  0.765560370  0.106869640
     0.138591090  0.781232660  0.412340780
     0.416300640  0.995190500  0.268515350
     0.372948420  0.943442330  0.591929350
     0.471145720  0.812345780  0.185809180
     0.434386930  0.873184210  0.483853580
     0.228066920  0.937925540  0.192387240
     0.182045110  0.866889380  0.519675800
     0.271629630  0.580313010  0.358637480
     0.023275980  0.645250800  0.327201400
     0.931143300  0.543481150  0.677786290
     0.552519190  0.990758500  0.104730600
     0.570096510  0.083205720  0.441717140
     0.811984560  0.197861670  0.256706140
     0.782168400  0.200083400  0.555842450
     0.645046160  0.239771430  0.108493720
     0.653363360  0.327638500  0.410428400
     0.873631380  0.447835650  0.283775420
     0.916518470  0.429687600  0.586119700
     0.969670490  0.332269280  0.186112200
     0.941009910  0.329442710  0.487342570
     0.710819450  0.408258950  0.194766300
     0.701011200  0.436851950  0.514507230
     0.753356380  0.100451130  0.360046030
     0.667761870  0.096567170  0.651382840
     0.502812360  0.188906410  0.338139770
     0.394184360  0.147723050  0.663004380
     0.548751600  0.491951550  0.105937890
     0.582420420  0.581976160  0.438287040
     0.820709270  0.698640310  0.251647190
     0.827339410  0.718660390  0.586317360
     0.649162050  0.738819110  0.107729870
     0.642995080  0.833674090  0.411149580
     0.884119760  0.947563390  0.281791850
     0.885671360  0.978616780  0.593442450
     0.979658240  0.837571410  0.183084820
     0.931205900  0.831550840  0.486226350
     0.721326350  0.912488240  0.191851980
     0.688496350  0.908210970  0.519259110
     0.770772090  0.624976230  0.359995680
     0.666587990  0.574315400  0.661209640
     0.514737690  0.684396840  0.334435130
     0.398722430  0.619640940  0.676744510
     0.561126700  0.341941520  0.698847650
     0.543578520  0.274601610  0.586048230
     0.831085280  0.781565130  0.699255170
     0.121143060  0.365269800  0.672350870
     0.161341700  0.648881390  0.623139790
     0.733583710  0.449600440  0.762008940
     0.508753260  0.582925900  0.766745850
     0.097708310  0.115016470  0.107670390
     0.194281350  0.300771950  0.072949800
     0.090496510  0.615055630  0.109965350
     0.204595300  0.791082100  0.071268450
     0.586913040  0.086887250  0.108447700
     0.683656500  0.267020260  0.071990670
     0.587183350  0.586589550  0.108719710
     0.689145210  0.764754320  0.071313980
     0.614267460  0.231161520  0.562090300
     0.081454690  0.017076030  0.618621910
     0.769289610  0.859428220  0.695253030
     0.146804550  0.267956760  0.673365870
     0.110659220  0.616145630  0.656359580
     0.811420290  0.510989050  0.767695680
     0.534726200  0.572906120  0.807223120
     0.369405380  0.678185820  0.708626330

  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) 
   0.12270821  0.13100301  0.38622428
   0.36837736  0.12490156  0.30736002
   0.30378584  0.08909113  0.60918988
   0.09508742  0.39844648  0.14988477
   0.08808326  0.38290058  0.46277567
   0.34612668  0.37178848  0.22883796
   0.34159022  0.35077705  0.53774565
   0.12351352  0.63212747  0.38218241
   0.37427020  0.62519746  0.30687053
   0.31973775  0.59869388  0.61605692
   0.10817408  0.89696116  0.14679178
   0.08294537  0.87693269  0.46377241
   0.35427811  0.87269221  0.22870330
   0.34077587  0.84004597  0.53897873
   0.61945350  0.17413842  0.38693821
   0.86412434  0.09985134  0.30840965
   0.81299981  0.12210648  0.61671816
   0.59132400  0.36994879  0.14874683
   0.59467706  0.42562821  0.46119403
   0.84155971  0.34849677  0.22969566
   0.83277213  0.35355247  0.53618607
   0.62683220  0.67976425  0.38535421
   0.87052179  0.60556812  0.30528371
   0.81437442  0.65596219  0.65257877
   0.59863059  0.87047440  0.14780922
   0.58469725  0.92582042  0.46343450
   0.85165730  0.85124839  0.22664405
   0.83603555  0.85640036  0.54511106
   0.96434126  0.38833660  0.65063179
   0.54422059  0.21814683  0.65272015
   0.60064475  0.50038441  0.72086689
   0.06613004  0.01815982  0.10356191
   0.07604461  0.03167854  0.43869821
   0.29601623  0.24369978  0.26862425
   0.30569608  0.18826145  0.55269098
   0.14895993  0.27161906  0.10781110
   0.15072967  0.27951267  0.41519925
   0.41271625  0.49251919  0.26810167
   0.35534990  0.44316003  0.59640813
   0.45972800  0.31186590  0.18430158
   0.44298722  0.37787651  0.48087087
   0.21726126  0.43844983  0.19461658
   0.19322138  0.40636473  0.51424725
   0.26188580  0.07320027  0.35651000
   0.15102861  0.07410886  0.63706845
   0.00855935  0.14764123  0.33634206
   0.89610744  0.23128882  0.65783882
   0.04533442  0.52327840  0.10992512
   0.06544583  0.53003435  0.43148271
   0.30286911  0.74509897  0.26844779
   0.37549325  0.68764157  0.56171840
   0.16034810  0.76556037  0.10686964
   0.13859109  0.78123266  0.41234078
   0.41630064  0.99519050  0.26851535
   0.37294842  0.94344233  0.59192935
   0.47114572  0.81234578  0.18580918
   0.43438693  0.87318421  0.48385358
   0.22806692  0.93792554  0.19238724
   0.18204511  0.86688938  0.51967580
   0.27162963  0.58031301  0.35863748
   0.02327598  0.64525080  0.32720140
   0.93114330  0.54348115  0.67778629
   0.55251919  0.99075850  0.10473060
   0.57009651  0.08320572  0.44171714
   0.81198456  0.19786167  0.25670614
   0.78216840  0.20008340  0.55584245
   0.64504616  0.23977143  0.10849372
   0.65336336  0.32763850  0.41042840
   0.87363138  0.44783565  0.28377542
   0.91651847  0.42968760  0.58611970
   0.96967049  0.33226928  0.18611220
   0.94100991  0.32944271  0.48734257
   0.71081945  0.40825895  0.19476630
   0.70101120  0.43685195  0.51450723
   0.75335638  0.10045113  0.36004603
   0.66776187  0.09656717  0.65138284
   0.50281236  0.18890641  0.33813977
   0.39418436  0.14772305  0.66300438
   0.54875160  0.49195155  0.10593789
   0.58242042  0.58197616  0.43828704
   0.82070927  0.69864031  0.25164719
   0.82733941  0.71866039  0.58631736
   0.64916205  0.73881911  0.10772987
   0.64299508  0.83367409  0.41114958
   0.88411976  0.94756339  0.28179185
   0.88567136  0.97861678  0.59344245
   0.97965824  0.83757141  0.18308482
   0.93120590  0.83155084  0.48622635
   0.72132635  0.91248824  0.19185198
   0.68849635  0.90821097  0.51925911
   0.77077209  0.62497623  0.35999568
   0.66658799  0.57431540  0.66120964
   0.51473769  0.68439684  0.33443513
   0.39872243  0.61964094  0.67674451
   0.56112670  0.34194152  0.69884765
   0.54357852  0.27460161  0.58604823
   0.83108528  0.78156513  0.69925517
   0.12114306  0.36526980  0.67235087
   0.16134170  0.64888139  0.62313979
   0.73358371  0.44960044  0.76200894
   0.50875326  0.58292590  0.76674585
   0.09770831  0.11501647  0.10767039
   0.19428135  0.30077195  0.07294980
   0.09049651  0.61505563  0.10996535
   0.20459530  0.79108210  0.07126845
   0.58691304  0.08688725  0.10844770
   0.68365650  0.26702026  0.07199067
   0.58718335  0.58658955  0.10871971
   0.68914521  0.76475432  0.07131398
   0.61426746  0.23116152  0.56209030
   0.08145469  0.01707603  0.61862191
   0.76928961  0.85942822  0.69525303
   0.14680455  0.26795676  0.67336587
   0.11065922  0.61614563  0.65635958
   0.81142029  0.51098905  0.76769568
   0.53472620  0.57290612  0.80722312
   0.36940538  0.67818582  0.70862633
 
 position of ions in cartesian coordinates  (Angst):
   1.19570806  1.27653525  9.04833884
   3.58958688  1.21708077  7.20073219
   2.96018644  0.86813248 14.27190557
   0.92656225  3.88259000  3.51145243
   0.85831147  3.73110578 10.84176031
   3.37276913  3.62282592  5.36114250
   3.32856441  3.41808382 12.59813301
   1.20355526  6.15965235  8.95364720
   3.64700860  6.09212411  7.18926458
   3.11562695  5.83386475 14.43278438
   1.05408285  8.74027657  3.43899085
   0.80824623  8.54511275 10.86511161
   3.45219927  8.50379216  5.35798773
   3.32062913  8.18567675 12.62702121
   6.03615313  1.69686049  9.06506456
   8.42030409  0.97298341  7.22532259
   7.92213031  1.18984462 14.44827570
   5.76205028  3.60489939  3.48479313
   5.79472357  4.14745748 10.80470615
   8.20042711  3.39586405  5.38123642
   8.11479812  3.44512840 12.56159567
   6.10805354  6.62384038  9.02795512
   8.48264289  5.90084954  7.15208907
   7.93552495  6.39190549 15.28840660
   5.83324803  8.48218111  3.46282711
   5.69747711  9.02149044 10.85719517
   8.29882126  8.29483671  5.30974428
   8.14659793  8.34503916 12.77068748
   9.39684983  3.78407610 15.24279337
   5.30305958  2.12569252 15.29171880
   5.85287465  4.87590581 16.88823882
   0.64439227  0.17695510  2.42621529
   0.74100301  0.30868583 10.27768128
   2.88447687  2.37468864  6.29324297
   2.97880043  1.83447981 12.94826742
   1.45151323  2.64674304  2.52576395
   1.46875814  2.72366090  9.72715517
   4.02163921  4.79926459  6.28100013
   3.46264314  4.31829314 13.97245882
   4.47973674  3.03892113  4.31775844
   4.31660923  3.68214963 11.26568886
   2.11706324  4.27239545  4.55941496
   1.88281096  3.95974797 12.04762001
   2.55189904  0.71328685  8.35220220
   1.47167110  0.72214045 14.92503578
   0.08340505  1.43866339  7.87971415
   8.73195765  2.25375227 15.41163737
   0.44175310  5.09899218  2.57529054
   0.63772511  5.16482432 10.10863886
   2.95125353  7.26048280  6.28910892
   3.65892639  6.70059950 13.15975893
   1.56248320  7.45986522  2.50370773
   1.35047593  7.61258103  9.66018784
   4.05656665  9.69745469  6.29069169
   3.63412875  9.19320397 13.86753139
   4.59099466  7.91575723  4.35307801
   4.23280525  8.50858636 11.33556684
   2.22235705  9.13944660  4.50718669
   1.77390581  8.44724752 12.17479835
   2.64684604  5.65475567  8.40204412
   0.22680860  6.28753028  7.66556969
   9.07335828  5.29585424 15.87896031
   5.38392379  9.65426787  2.45359498
   5.55520282  0.81078316 10.34840781
   7.91223739  1.92802743  6.01402930
   7.62169918  1.94967668 13.02209905
   6.28553620  2.33640954  2.54175615
   6.36658166  3.19261439  9.61538522
   8.51294373  4.36385388  6.64819973
   8.93084926  4.18701347 13.73142477
   9.44877955  3.23773819  4.36017707
   9.16950169  3.21019519 11.41730578
   6.92645218  3.97820585  4.56292255
   6.83087746  4.25682519 12.05371074
   7.34094564  0.97882796  8.43504318
   6.50688535  0.94098141 15.26038873
   4.89956454  1.84076451  7.92183033
   3.84105854  1.43946067 15.53265445
   5.34721119  4.79373333  2.48187899
   5.67529095  5.67096194 10.26804852
   7.99725375  6.80777475  5.89550984
   8.06185996  7.00285681 13.73605549
   6.32564275  7.19928983  2.52386092
   6.26554982  8.12358711  9.63228079
   8.61514586  9.23336089  6.60172929
   8.63026515  9.53595506 13.90297982
   9.54610338  8.16156384  4.28925258
   9.07396828  8.10289748 11.39115534
   7.02883478  8.89157741  4.49464679
   6.70892875  8.84989832 12.16503627
   7.51064989  6.08996838  8.43386359
   6.49544668  5.59631304 15.49060786
   5.01576877  6.66898182  7.83503921
   3.88527895  6.03797960 15.85455382
   5.46779813  3.33198759 16.37237911
   5.29680304  2.67580596 13.72975040
   8.09836092  7.61582073 16.38192636
   1.18045674  3.55930582 15.75162103
   1.57216515  6.32290791 14.59871960
   7.14827442  4.38105056 17.85210160
   4.95745457  5.68021651 17.96307642
   0.95210104  1.12075729  2.52246744
   1.89313964  2.93081813  1.70904457
   0.88182695  5.99329888  2.57623303
   1.99364207  7.70855713  1.66965444
   5.71906847  0.84665717  2.54067801
   6.66176771  2.60193086  1.68657438
   5.72170246  5.71591628  2.54705058
   6.71525145  7.45201082  1.67072110
   5.98561870  2.25251182 13.16847168
   0.79372056  0.16639430 14.49287615
   7.49620413  8.37454359 16.28816551
   1.43051051  2.61105642 15.77540013
   1.07829885  6.00392019 15.37698221
   7.90673896  4.97924082 17.98532873
   5.21054321  5.58258056 18.91136494
   3.59960423  6.60845965 16.60147090
 


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


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

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

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

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

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


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

   base      :      30000. kBytes
   nonlr-proj:      12075. kBytes
   fftplans  :      26030. kBytes
   grid      :      58576. kBytes
   one-center:        359. kBytes
   wavefun   :     299101. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 31   NGY = 31   NGZ = 77
  (NGX  = 96   NGY  = 96   NGZ  =240)
  gives a total of  73997 points

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


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


 Maximum index for non-local projection operator         1347
 Maximum index for augmentation-charges         1355 (set IRDMAX)


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


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



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



 eigenvalue-minimisations  :  2892
 total energy-change (2. order) : 0.4233046E+04  (-0.2385723E+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  =     46080.73539779
  -Hartree energ DENC   =    -76194.90524667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.60518981
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01894994
  eigenvalues    EBANDS =     -1925.46822168
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4233.04598560 eV

  energy without entropy =     4233.02703566  energy(sigma->0) =     4233.03966895


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




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



 eigenvalue-minimisations  :  3357
 total energy-change (2. order) :-0.4659756E+04  (-0.4560620E+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  =     46080.73539779
  -Hartree energ DENC   =    -76194.90524667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.60518981
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01279374
  eigenvalues    EBANDS =     -6585.21816088
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -426.71010981 eV

  energy without entropy =     -426.72290355  energy(sigma->0) =     -426.71437439


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5157312E+03  (-0.5134809E+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  =     46080.73539779
  -Hartree energ DENC   =    -76194.90524667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.60518981
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.03204122
  eigenvalues    EBANDS =     -7100.96863176
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -942.44133320 eV

  energy without entropy =     -942.47337442  energy(sigma->0) =     -942.45201361


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




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



 eigenvalue-minimisations  :  3201
 total energy-change (2. order) :-0.1236173E+02  (-0.1231576E+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  =     46080.73539779
  -Hartree energ DENC   =    -76194.90524667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.60518981
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.03386198
  eigenvalues    EBANDS =     -7113.33217948
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -954.80306016 eV

  energy without entropy =     -954.83692214  energy(sigma->0) =     -954.81434749


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.4015227E+00  (-0.4009913E+00)
 number of electron     560.0000566 magnetization 
 augmentation part       51.8752134 magnetization 

 Broyden mixing:
  rms(total) = 0.81061E+01    rms(broyden)= 0.81004E+01
  rms(prec ) = 0.84186E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -76194.90524667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.60518981
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.03322300
  eigenvalues    EBANDS =     -7113.73306319
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.20458285 eV

  energy without entropy =     -955.23780586  energy(sigma->0) =     -955.21565719


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) : 0.1080037E+03  (-0.4707009E+02)
 number of electron     560.0000480 magnetization 
 augmentation part       42.2290205 magnetization 

 Broyden mixing:
  rms(total) = 0.37518E+01    rms(broyden)= 0.37495E+01
  rms(prec ) = 0.37851E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1325
  1.1325

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -77516.00401980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.38669316
  PAW double counting   =     45804.10359118   -45407.43062168
  entropy T*S    EENTRO =         0.02538199
  eigenvalues    EBANDS =     -5744.73448746
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.20089382 eV

  energy without entropy =     -847.22627581  energy(sigma->0) =     -847.20935448


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




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



 eigenvalue-minimisations  :  3534
 total energy-change (2. order) : 0.4947788E+00  (-0.1450078E+01)
 number of electron     560.0000477 magnetization 
 augmentation part       41.5496364 magnetization 

 Broyden mixing:
  rms(total) = 0.14579E+01    rms(broyden)= 0.14577E+01
  rms(prec ) = 0.14868E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2757
  1.2757  1.2757

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -77734.98131538
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1810.41513294
  PAW double counting   =     65287.23542285   -64890.22011801
  entropy T*S    EENTRO =         0.01591129
  eigenvalues    EBANDS =     -5536.62371751
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.70611503 eV

  energy without entropy =     -846.72202632  energy(sigma->0) =     -846.71141879


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




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



 eigenvalue-minimisations  :  3147
 total energy-change (2. order) : 0.3744708E+00  (-0.9513428E-01)
 number of electron     560.0000479 magnetization 
 augmentation part       41.7614721 magnetization 

 Broyden mixing:
  rms(total) = 0.59797E+00    rms(broyden)= 0.59795E+00
  rms(prec ) = 0.61649E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5628
  1.0862  1.0862  2.5161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -77842.80882604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1814.35010090
  PAW double counting   =     75179.52798568   -74782.55460176
  entropy T*S    EENTRO =         0.01308600
  eigenvalues    EBANDS =     -5432.31195780
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.33164423 eV

  energy without entropy =     -846.34473024  energy(sigma->0) =     -846.33600624


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




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



 eigenvalue-minimisations  :  3165
 total energy-change (2. order) : 0.8702995E-01  (-0.4331577E-01)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6875005 magnetization 

 Broyden mixing:
  rms(total) = 0.87884E-01    rms(broyden)= 0.87840E-01
  rms(prec ) = 0.10188E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5022
  2.5152  1.0379  1.0379  1.4179

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -77982.74610771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.31691698
  PAW double counting   =     83075.22691012   -82678.81460088
  entropy T*S    EENTRO =         0.01310167
  eigenvalues    EBANDS =     -5297.69340325
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.24461428 eV

  energy without entropy =     -846.25771595  energy(sigma->0) =     -846.24898150


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




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



 eigenvalue-minimisations  :  3129
 total energy-change (2. order) : 0.8487948E-02  (-0.6772781E-02)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6459707 magnetization 

 Broyden mixing:
  rms(total) = 0.56327E-01    rms(broyden)= 0.56297E-01
  rms(prec ) = 0.68825E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4098
  2.5537  1.7358  1.0313  1.0313  0.6969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78011.57170762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.83516328
  PAW double counting   =     82547.81906658   -82151.36554053
  entropy T*S    EENTRO =         0.01446897
  eigenvalues    EBANDS =     -5269.42014580
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.23612633 eV

  energy without entropy =     -846.25059530  energy(sigma->0) =     -846.24094932


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




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



 eigenvalue-minimisations  :  3129
 total energy-change (2. order) : 0.9168091E-02  (-0.7692460E-03)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6588181 magnetization 

 Broyden mixing:
  rms(total) = 0.30333E-01    rms(broyden)= 0.30324E-01
  rms(prec ) = 0.44252E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4798
  2.5036  2.2590  1.0501  1.0501  1.0079  1.0079

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78029.18711294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.98184047
  PAW double counting   =     82320.82449891   -81924.27796402
  entropy T*S    EENTRO =         0.01678001
  eigenvalues    EBANDS =     -5252.03756944
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22695824 eV

  energy without entropy =     -846.24373825  energy(sigma->0) =     -846.23255158


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




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



 eigenvalue-minimisations  :  3462
 total energy-change (2. order) : 0.1025666E-01  (-0.8480482E-03)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6609202 magnetization 

 Broyden mixing:
  rms(total) = 0.31367E-01    rms(broyden)= 0.31223E-01
  rms(prec ) = 0.43066E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2753
  2.5041  2.2669  1.0072  1.0072  1.0507  1.0507  0.0399

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78053.64123083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.12696725
  PAW double counting   =     82034.84004578   -81638.22654706
  entropy T*S    EENTRO =         0.02749858
  eigenvalues    EBANDS =     -5227.79600409
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.21670158 eV

  energy without entropy =     -846.24420016  energy(sigma->0) =     -846.22586777


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.1157971E-02  (-0.5596847E-03)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6620302 magnetization 

 Broyden mixing:
  rms(total) = 0.34716E-01    rms(broyden)= 0.34688E-01
  rms(prec ) = 0.46625E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1345
  2.5063  2.2606  1.0061  1.0061  1.0540  1.0540  0.1130  0.0763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78055.23225076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.13268554
  PAW double counting   =     82031.43269170   -81634.81638756
  entropy T*S    EENTRO =         0.03037940
  eigenvalues    EBANDS =     -5226.21523072
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.21554361 eV

  energy without entropy =     -846.24592301  energy(sigma->0) =     -846.22567008


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




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



 eigenvalue-minimisations  :  3372
 total energy-change (2. order) : 0.9819405E-04  (-0.1800791E-04)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6623315 magnetization 

 Broyden mixing:
  rms(total) = 0.34166E-01    rms(broyden)= 0.34165E-01
  rms(prec ) = 0.45996E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1795
  2.4515  2.4515  1.0538  1.0538  1.0215  1.0215  0.5937  0.4839  0.4839

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78055.15180484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.13191713
  PAW double counting   =     82031.73280705   -81635.11700161
  entropy T*S    EENTRO =         0.02993753
  eigenvalues    EBANDS =     -5226.29386946
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.21544541 eV

  energy without entropy =     -846.24538294  energy(sigma->0) =     -846.22542459


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




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



 eigenvalue-minimisations  :  4245
 total energy-change (2. order) :-0.1514202E-02  (-0.1461221E-03)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6613305 magnetization 

 Broyden mixing:
  rms(total) = 0.28612E-01    rms(broyden)= 0.28557E-01
  rms(prec ) = 0.37231E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2669
  3.0160  2.5302  0.8655  1.1245  1.1245  1.0180  1.0180  0.8916  0.5404  0.5404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78059.87091740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.16928981
  PAW double counting   =     81982.44551542   -81585.82805270
  entropy T*S    EENTRO =         0.02288401
  eigenvalues    EBANDS =     -5221.60824755
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.21695962 eV

  energy without entropy =     -846.23984362  energy(sigma->0) =     -846.22458762


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




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



 eigenvalue-minimisations  :  3813
 total energy-change (2. order) :-0.2561538E-02  (-0.5614184E-03)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6640497 magnetization 

 Broyden mixing:
  rms(total) = 0.34304E-01    rms(broyden)= 0.34223E-01
  rms(prec ) = 0.37906E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2380
  3.0396  2.5303  0.9192  1.0172  1.0172  1.1239  1.1239  0.8479  0.8479  0.5967
  0.5541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78072.24914335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.23703608
  PAW double counting   =     81918.54309178   -81521.90065312
  entropy T*S    EENTRO =         0.01486792
  eigenvalues    EBANDS =     -5209.31728926
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.21952115 eV

  energy without entropy =     -846.23438907  energy(sigma->0) =     -846.22447713


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




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



 eigenvalue-minimisations  :  3777
 total energy-change (2. order) :-0.3766833E-02  (-0.4529198E-03)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6640432 magnetization 

 Broyden mixing:
  rms(total) = 0.36451E-01    rms(broyden)= 0.36437E-01
  rms(prec ) = 0.39501E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2039
  3.0297  2.5400  0.9478  0.9721  0.9721  1.1223  1.1223  0.9453  0.9453  0.8038
  0.5228  0.5228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78075.33270787
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.24441518
  PAW double counting   =     81953.98485991   -81557.34573436
  entropy T*S    EENTRO =         0.01217800
  eigenvalues    EBANDS =     -5206.23886763
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22328799 eV

  energy without entropy =     -846.23546599  energy(sigma->0) =     -846.22734732


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




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



 eigenvalue-minimisations  :  3984
 total energy-change (2. order) :-0.4268883E-02  (-0.3076065E-03)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6628826 magnetization 

 Broyden mixing:
  rms(total) = 0.41662E-01    rms(broyden)= 0.41660E-01
  rms(prec ) = 0.45093E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1884
  3.0522  2.5401  0.8204  0.8204  1.0547  1.0547  1.1332  1.1332  0.9727  0.9727
  0.8353  0.5301  0.5301

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78075.90935017
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.25144102
  PAW double counting   =     81964.89983882   -81568.26821620
  entropy T*S    EENTRO =         0.01165341
  eigenvalues    EBANDS =     -5205.66549253
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22755687 eV

  energy without entropy =     -846.23921028  energy(sigma->0) =     -846.23144134


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.1767884E-02  (-0.2595372E-03)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6627048 magnetization 

 Broyden mixing:
  rms(total) = 0.44979E-01    rms(broyden)= 0.44978E-01
  rms(prec ) = 0.48779E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1694
  3.0610  2.5248  1.0160  1.0160  1.1067  1.1067  1.1455  1.1455  1.0168  1.0168
  0.8789  0.5291  0.5291  0.2789

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78075.15930492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.25060713
  PAW double counting   =     81965.34344056   -81568.71393107
  entropy T*S    EENTRO =         0.01161830
  eigenvalues    EBANDS =     -5206.41432354
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22932476 eV

  energy without entropy =     -846.24094305  energy(sigma->0) =     -846.23319752


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) : 0.6054272E-03  (-0.3842787E-04)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6628299 magnetization 

 Broyden mixing:
  rms(total) = 0.42225E-01    rms(broyden)= 0.42225E-01
  rms(prec ) = 0.45786E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2943
  3.3608  1.7453  2.5268  1.0688  1.6974  1.2835  1.2835  1.0689  1.0689  1.0857
  0.9084  0.7319  0.5679  0.5679  0.4489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78077.08124663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.25553737
  PAW double counting   =     81977.72298838   -81581.09371105
  entropy T*S    EENTRO =         0.01164251
  eigenvalues    EBANDS =     -5204.49649870
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22871933 eV

  energy without entropy =     -846.24036184  energy(sigma->0) =     -846.23260017


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




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



 eigenvalue-minimisations  :  3975
 total energy-change (2. order) : 0.2488743E-02  (-0.1269092E-02)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6622273 magnetization 

 Broyden mixing:
  rms(total) = 0.30991E-01    rms(broyden)= 0.30966E-01
  rms(prec ) = 0.33410E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3748
  4.1912  2.2367  2.4903  2.4903  1.0527  1.1538  1.1538  1.0530  1.0530  1.0238
  1.0238  0.7563  0.7563  0.5514  0.5514  0.4584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78094.54710685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.29209199
  PAW double counting   =     82027.22906350   -81630.59254298
  entropy T*S    EENTRO =         0.01761598
  eigenvalues    EBANDS =     -5187.07792101
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22623058 eV

  energy without entropy =     -846.24384657  energy(sigma->0) =     -846.23210258


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




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



 eigenvalue-minimisations  :  3687
 total energy-change (2. order) : 0.8810921E-02  (-0.1457885E-02)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6619609 magnetization 

 Broyden mixing:
  rms(total) = 0.40806E-01    rms(broyden)= 0.40712E-01
  rms(prec ) = 0.44156E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3346
  4.4066  2.3165  2.6102  2.5018  1.0510  1.1653  1.1653  1.0517  1.0517  1.0041
  1.0041  0.7176  0.7176  0.5697  0.5697  0.4720  0.3134

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78104.23568187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.30595999
  PAW double counting   =     82061.97866375   -81665.33508288
  entropy T*S    EENTRO =         0.03741043
  eigenvalues    EBANDS =     -5177.42125786
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.21741966 eV

  energy without entropy =     -846.25483009  energy(sigma->0) =     -846.22988981


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




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



 eigenvalue-minimisations  :  3138
 total energy-change (2. order) :-0.1539679E-04  (-0.7255541E-03)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6605875 magnetization 

 Broyden mixing:
  rms(total) = 0.23552E-01    rms(broyden)= 0.23502E-01
  rms(prec ) = 0.25313E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2813
  4.4452  2.2347  2.5885  2.5103  1.0523  1.2124  1.2124  1.0450  1.0450  0.9738
  0.9738  0.7445  0.7445  0.5483  0.5483  0.4454  0.3694  0.3694

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78105.88836219
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.30915521
  PAW double counting   =     82068.03287637   -81671.39196200
  entropy T*S    EENTRO =         0.04011783
  eigenvalues    EBANDS =     -5175.77182906
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.21743506 eV

  energy without entropy =     -846.25755289  energy(sigma->0) =     -846.23080767


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




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



 eigenvalue-minimisations  :  3444
 total energy-change (2. order) :-0.1615430E-02  (-0.4003946E-04)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6608920 magnetization 

 Broyden mixing:
  rms(total) = 0.41889E-01    rms(broyden)= 0.41816E-01
  rms(prec ) = 0.46816E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2775
  4.6619  2.3056  2.6754  2.5003  1.0508  1.2112  1.2112  1.0556  1.0556  1.0193
  1.0193  0.5795  0.5795  0.7225  0.6286  0.6286  0.5272  0.4465  0.3948

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78104.61735138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.30714660
  PAW double counting   =     82065.92414816   -81669.28166374
  entropy T*S    EENTRO =         0.03828425
  eigenvalues    EBANDS =     -5177.04218317
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.21905049 eV

  energy without entropy =     -846.25733474  energy(sigma->0) =     -846.23181191


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




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



 eigenvalue-minimisations  :  3075
 total energy-change (2. order) : 0.8844176E-03  (-0.4474093E-04)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6609805 magnetization 

 Broyden mixing:
  rms(total) = 0.34624E-01    rms(broyden)= 0.34613E-01
  rms(prec ) = 0.37905E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2502
  4.6917  2.3667  2.6736  2.4915  1.0502  1.2068  1.2068  1.0431  1.0431  1.0582
  1.0582  0.7364  0.7364  0.7376  0.6207  0.6207  0.5585  0.4602  0.3221  0.3221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78106.49975781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.30606862
  PAW double counting   =     82072.87374160   -81676.23304963
  entropy T*S    EENTRO =         0.04066044
  eigenvalues    EBANDS =     -5175.15839808
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.21816607 eV

  energy without entropy =     -846.25882652  energy(sigma->0) =     -846.23171955


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




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



 eigenvalue-minimisations  :  3975
 total energy-change (2. order) : 0.2175527E-03  (-0.5102288E-04)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6601371 magnetization 

 Broyden mixing:
  rms(total) = 0.28095E-01    rms(broyden)= 0.27815E-01
  rms(prec ) = 0.30739E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1954
  4.6937  2.3705  2.6744  2.4913  1.0501  1.2059  1.2059  1.0420  1.0420  1.0581
  1.0581  0.7324  0.7324  0.7254  0.6153  0.6153  0.5895  0.4566  0.3425  0.3425
  0.0597

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78108.55061608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.30732093
  PAW double counting   =     82072.99272176   -81676.35095475
  entropy T*S    EENTRO =         0.04731093
  eigenvalues    EBANDS =     -5173.11630009
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.21794852 eV

  energy without entropy =     -846.26525945  energy(sigma->0) =     -846.23371883


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




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



 eigenvalue-minimisations  :  2949
 total energy-change (2. order) : 0.1137151E-03  (-0.3125109E-04)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6601647 magnetization 

 Broyden mixing:
  rms(total) = 0.25031E-01    rms(broyden)= 0.25031E-01
  rms(prec ) = 0.27316E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2208
  4.8308  2.3687  2.7216  2.4766  1.0502  1.2433  1.2433  0.9087  0.9087  1.0876
  1.0876  1.0715  1.0715  0.5439  0.7685  0.6655  0.6655  0.5104  0.5104  0.4297
  0.3468  0.3468

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78108.27114013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.30654261
  PAW double counting   =     82072.64958858   -81676.00753461
  entropy T*S    EENTRO =         0.04687570
  eigenvalues    EBANDS =     -5173.39473574
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.21783481 eV

  energy without entropy =     -846.26471051  energy(sigma->0) =     -846.23346004


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




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



 eigenvalue-minimisations  :  3219
 total energy-change (2. order) :-0.1938688E-03  (-0.1876939E-04)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6595834 magnetization 

 Broyden mixing:
  rms(total) = 0.25917E-01    rms(broyden)= 0.25906E-01
  rms(prec ) = 0.27850E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2112
  4.9165  2.3571  2.7440  2.4789  1.0507  0.9422  1.2394  1.2394  0.9665  0.9665
  1.0835  1.0835  1.0777  1.0777  0.7990  0.6387  0.6387  0.3809  0.3809  0.4795
  0.4795  0.4184  0.4184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78108.55603010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.30812091
  PAW double counting   =     82070.36439462   -81673.72190655
  entropy T*S    EENTRO =         0.04777509
  eigenvalues    EBANDS =     -5173.11295142
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.21802867 eV

  energy without entropy =     -846.26580376  energy(sigma->0) =     -846.23395370


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




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



 eigenvalue-minimisations  :  3093
 total energy-change (2. order) :-0.1945591E-03  (-0.7200477E-05)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6594673 magnetization 

 Broyden mixing:
  rms(total) = 0.25471E-01    rms(broyden)= 0.25468E-01
  rms(prec ) = 0.27308E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1990
  4.9060  2.3067  2.7414  2.4774  1.3967  1.0497  1.2318  1.2318  1.0170  1.0170
  1.0780  1.0780  1.0779  1.0779  0.8008  0.6334  0.6334  0.4400  0.4400  0.4981
  0.4981  0.4299  0.3577  0.3577

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78108.56799765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.30995072
  PAW double counting   =     82067.81851493   -81671.17580385
  entropy T*S    EENTRO =         0.04653498
  eigenvalues    EBANDS =     -5173.10199114
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.21822323 eV

  energy without entropy =     -846.26475821  energy(sigma->0) =     -846.23373489


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




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



 eigenvalue-minimisations  :  2265
 total energy-change (2. order) :-0.1630150E-03  (-0.2657253E-05)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6593698 magnetization 

 Broyden mixing:
  rms(total) = 0.26894E-01    rms(broyden)= 0.26885E-01
  rms(prec ) = 0.28844E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2385
  5.0131  2.2933  2.2933  2.7369  2.4886  1.0500  1.0621  1.0621  1.2102  1.2102
  1.0733  1.0733  1.0758  1.0758  0.7015  0.7015  0.7856  0.6561  0.6561  0.5094
  0.5094  0.5148  0.4349  0.3878  0.3878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78108.29098275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.31080839
  PAW double counting   =     82065.15442604   -81668.51164573
  entropy T*S    EENTRO =         0.04520468
  eigenvalues    EBANDS =     -5173.37876567
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.21838625 eV

  energy without entropy =     -846.26359093  energy(sigma->0) =     -846.23345448


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




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



 eigenvalue-minimisations  :  3525
 total energy-change (2. order) :-0.2911732E-03  (-0.6553573E-05)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6593417 magnetization 

 Broyden mixing:
  rms(total) = 0.23700E-01    rms(broyden)= 0.23678E-01
  rms(prec ) = 0.25510E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2769
  5.1492  2.9696  2.5561  2.7648  2.4789  1.0500  1.1837  1.1837  1.0348  1.0348
  1.0196  1.0196  1.0937  1.0937  1.0625  1.0625  0.8441  0.6702  0.6702  0.5134
  0.5134  0.5055  0.5055  0.4321  0.3942  0.3942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78108.96802598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.31160576
  PAW double counting   =     82061.69680525   -81665.05360578
  entropy T*S    EENTRO =         0.04450831
  eigenvalues    EBANDS =     -5172.70253378
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.21867742 eV

  energy without entropy =     -846.26318573  energy(sigma->0) =     -846.23351353


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




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



 eigenvalue-minimisations  :  3912
 total energy-change (2. order) :-0.4649060E-03  (-0.1520638E-04)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6592549 magnetization 

 Broyden mixing:
  rms(total) = 0.22794E-01    rms(broyden)= 0.22791E-01
  rms(prec ) = 0.24636E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3418
  5.3340  4.3070  2.4626  2.7921  2.4544  1.0500  1.3800  1.3800  1.0668  1.0668
  1.1484  1.1484  1.1917  1.0626  1.0378  1.0378  0.8177  0.7025  0.7025  0.6233
  0.5911  0.5911  0.5299  0.5299  0.4330  0.3940  0.3940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78109.14064024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.31115250
  PAW double counting   =     82058.16255553   -81661.51892696
  entropy T*S    EENTRO =         0.04235220
  eigenvalues    EBANDS =     -5172.52820414
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.21914233 eV

  energy without entropy =     -846.26149453  energy(sigma->0) =     -846.23325973


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




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



 eigenvalue-minimisations  :  4344
 total energy-change (2. order) :-0.8600851E-03  (-0.3883544E-04)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6595457 magnetization 

 Broyden mixing:
  rms(total) = 0.20578E-01    rms(broyden)= 0.20553E-01
  rms(prec ) = 0.22052E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4104
  6.0624  5.5981  2.4376  2.8211  2.4720  1.0500  1.5316  1.5316  1.1022  1.1022
  1.1773  1.1773  1.1376  1.1147  1.0405  1.0405  0.7762  0.7762  0.8032  0.6783
  0.6783  0.5368  0.5368  0.5439  0.5439  0.4329  0.3939  0.3939

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78109.12225836
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.30942285
  PAW double counting   =     82052.26167699   -81655.61798073
  entropy T*S    EENTRO =         0.03705866
  eigenvalues    EBANDS =     -5172.54049061
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22000241 eV

  energy without entropy =     -846.25706107  energy(sigma->0) =     -846.23235530


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




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



 eigenvalue-minimisations  :  4560
 total energy-change (2. order) :-0.2086710E-02  (-0.1636854E-03)
 number of electron     560.0000479 magnetization 
 augmentation part       41.6589828 magnetization 

 Broyden mixing:
  rms(total) = 0.28093E-01    rms(broyden)= 0.28024E-01
  rms(prec ) = 0.31884E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3673
  6.0945  5.6006  2.4377  2.8322  2.4704  1.0500  1.5287  1.5287  1.1007  1.1007
  1.1716  1.1716  1.1669  1.0885  1.0279  1.0279  0.7622  0.7622  0.8064  0.6664
  0.6664  0.5286  0.5286  0.5279  0.5279  0.4324  0.3937  0.3937  0.2575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78110.15682881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.31194880
  PAW double counting   =     82045.60151281   -81648.95909463
  entropy T*S    EENTRO =         0.03358311
  eigenvalues    EBANDS =     -5171.50577918
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22208912 eV

  energy without entropy =     -846.25567223  energy(sigma->0) =     -846.23328349


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) :-0.3094604E-03  (-0.2247545E-03)
 number of electron     560.0000479 magnetization 
 augmentation part       41.6588201 magnetization 

 Broyden mixing:
  rms(total) = 0.29741E-01    rms(broyden)= 0.29739E-01
  rms(prec ) = 0.33402E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3278
  5.9938  5.5928  2.4398  2.8279  2.4706  1.0500  1.5218  1.5218  1.0864  1.0864
  1.1757  1.1757  1.1467  1.1141  1.0248  1.0248  0.7316  0.7316  0.8106  0.6411
  0.6411  0.5544  0.5544  0.5343  0.5343  0.4325  0.3938  0.3938  0.3138  0.3138

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78110.02342462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.31322929
  PAW double counting   =     82043.19376110   -81646.55226500
  entropy T*S    EENTRO =         0.03300092
  eigenvalues    EBANDS =     -5171.63926906
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22239858 eV

  energy without entropy =     -846.25539950  energy(sigma->0) =     -846.23339889


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




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



 eigenvalue-minimisations  :  3084
 total energy-change (2. order) : 0.2081597E-03  (-0.4242669E-05)
 number of electron     560.0000479 magnetization 
 augmentation part       41.6588240 magnetization 

 Broyden mixing:
  rms(total) = 0.27913E-01    rms(broyden)= 0.27911E-01
  rms(prec ) = 0.31174E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2957
  5.8145  5.5719  2.4439  2.8308  2.4686  1.0500  1.5064  1.5064  1.0733  1.0733
  1.1700  1.1700  1.1322  1.1322  1.0299  1.0299  0.7104  0.7104  0.7829  0.4686
  0.4686  0.5803  0.5803  0.5713  0.5713  0.5244  0.5244  0.3938  0.3938  0.4408
  0.4408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78109.88702309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.31355780
  PAW double counting   =     82043.44597880   -81646.80468515
  entropy T*S    EENTRO =         0.03292720
  eigenvalues    EBANDS =     -5171.77551477
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22219042 eV

  energy without entropy =     -846.25511763  energy(sigma->0) =     -846.23316616


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




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



 eigenvalue-minimisations  :  2616
 total energy-change (2. order) : 0.3248157E-03  (-0.3116796E-05)
 number of electron     560.0000479 magnetization 
 augmentation part       41.6589615 magnetization 

 Broyden mixing:
  rms(total) = 0.23854E-01    rms(broyden)= 0.23839E-01
  rms(prec ) = 0.26201E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3026
  5.4494  5.5800  2.4444  2.8108  2.4768  1.6561  1.6561  1.0500  0.9732  1.0865
  1.0865  1.2020  1.2020  1.1056  1.1056  1.0544  1.0544  0.6250  0.6250  0.7473
  0.7473  0.6963  0.6963  0.5512  0.5512  0.5448  0.5448  0.5690  0.5690  0.4332
  0.3939  0.3939

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78109.49907548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.31365452
  PAW double counting   =     82042.06241157   -81645.42145589
  entropy T*S    EENTRO =         0.03265887
  eigenvalues    EBANDS =     -5172.16262799
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22186561 eV

  energy without entropy =     -846.25452448  energy(sigma->0) =     -846.23275190


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




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



 eigenvalue-minimisations  :  3255
 total energy-change (2. order) : 0.4919559E-04  (-0.1508850E-04)
 number of electron     560.0000479 magnetization 
 augmentation part       41.6594657 magnetization 

 Broyden mixing:
  rms(total) = 0.24194E-01    rms(broyden)= 0.24192E-01
  rms(prec ) = 0.26745E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2998
  5.6159  3.5094  2.7008  2.2604  2.8119  2.4978  1.9786  1.9786  1.0500  1.1066
  1.1066  1.2696  1.2696  1.0856  1.0856  1.0123  1.0123  0.8095  0.8095  0.6535
  0.6535  0.8263  0.6567  0.6567  0.5555  0.5555  0.5315  0.5315  0.5402  0.5402
  0.4330  0.3940  0.3940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78109.68790884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.30981062
  PAW double counting   =     82052.33080034   -81655.68568775
  entropy T*S    EENTRO =         0.03396240
  eigenvalues    EBANDS =     -5171.97536197
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22181641 eV

  energy without entropy =     -846.25577882  energy(sigma->0) =     -846.23313721


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




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



 eigenvalue-minimisations  :  3732
 total energy-change (2. order) : 0.7585867E-03  (-0.1360790E-03)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6591107 magnetization 

 Broyden mixing:
  rms(total) = 0.25901E-01    rms(broyden)= 0.25851E-01
  rms(prec ) = 0.27905E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2878
  5.5937  3.1307  3.1307  2.3989  2.8167  2.5011  2.1076  2.1076  1.0500  1.1111
  1.1111  1.2668  1.2668  1.0813  1.0813  0.9993  0.9993  0.8447  0.8447  0.6263
  0.6263  0.8136  0.6453  0.6453  0.5525  0.5525  0.5498  0.5498  0.5420  0.4331
  0.5085  0.5085  0.3940  0.3940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78109.15624368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.30943677
  PAW double counting   =     82073.55628746   -81676.90315729
  entropy T*S    EENTRO =         0.03802901
  eigenvalues    EBANDS =     -5172.51797886
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22105782 eV

  energy without entropy =     -846.25908683  energy(sigma->0) =     -846.23373416


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




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



 eigenvalue-minimisations  :  3129
 total energy-change (2. order) : 0.2805026E-03  (-0.9432669E-04)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6588152 magnetization 

 Broyden mixing:
  rms(total) = 0.28053E-01    rms(broyden)= 0.28044E-01
  rms(prec ) = 0.30265E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2679
  5.6392  3.0822  3.0822  2.3857  2.8200  2.5000  2.1042  2.1042  1.0500  1.1276
  1.1276  1.2670  1.2670  1.0835  1.0835  1.0028  1.0028  0.8639  0.8639  0.3591
  0.6477  0.6477  0.8181  0.6677  0.6677  0.6077  0.5609  0.5609  0.5442  0.5442
  0.5353  0.5353  0.4330  0.3940  0.3940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78109.01208816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.30963122
  PAW double counting   =     82075.49359373   -81678.83851858
  entropy T*S    EENTRO =         0.04008005
  eigenvalues    EBANDS =     -5172.66604437
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22077732 eV

  energy without entropy =     -846.26085737  energy(sigma->0) =     -846.23413734


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




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



 eigenvalue-minimisations  :  3084
 total energy-change (2. order) :-0.1603019E-03  (-0.2190917E-04)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6589471 magnetization 

 Broyden mixing:
  rms(total) = 0.28310E-01    rms(broyden)= 0.28307E-01
  rms(prec ) = 0.30846E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2616
  5.6460  3.1916  3.1916  2.4058  2.8179  2.4991  2.1001  2.1001  1.0500  1.1257
  1.1257  1.2770  1.2770  1.0854  1.0854  1.0134  1.0134  0.8487  0.8487  0.6000
  0.6000  0.6314  0.6314  0.8058  0.6546  0.6546  0.5987  0.5712  0.5712  0.5472
  0.5472  0.5402  0.5402  0.4330  0.3940  0.3940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78108.88873399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.31048651
  PAW double counting   =     82074.88220860   -81678.22644822
  entropy T*S    EENTRO =         0.03970085
  eigenvalues    EBANDS =     -5172.79072016
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22093762 eV

  energy without entropy =     -846.26063848  energy(sigma->0) =     -846.23417124


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




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



 eigenvalue-minimisations  :  3408
 total energy-change (2. order) : 0.9208722E-04  (-0.9541330E-05)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6588649 magnetization 

 Broyden mixing:
  rms(total) = 0.32001E-01    rms(broyden)= 0.31995E-01
  rms(prec ) = 0.35149E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3309
  5.6927  3.4202  3.4202  2.4243  2.8461  2.3817  2.3817  2.4983  1.0500  1.3827
  1.3827  1.2183  1.2183  1.2899  1.2899  1.0995  1.0995  0.9946  0.9946  0.9020
  0.9020  0.6825  0.6825  0.8203  0.7330  0.7330  0.5947  0.5947  0.5455  0.5455
  0.5483  0.5483  0.5520  0.5520  0.4330  0.3940  0.3940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78108.80833734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.31024611
  PAW double counting   =     82073.03181600   -81676.37472002
  entropy T*S    EENTRO =         0.04101594
  eigenvalues    EBANDS =     -5172.87343502
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22084554 eV

  energy without entropy =     -846.26186148  energy(sigma->0) =     -846.23451752


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




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



 eigenvalue-minimisations  :  4803
 total energy-change (2. order) : 0.1822257E-02  (-0.3091322E-03)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6587747 magnetization 

 Broyden mixing:
  rms(total) = 0.35324E-01    rms(broyden)= 0.35310E-01
  rms(prec ) = 0.38987E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3045
  5.6855  3.2055  3.2055  2.4253  2.6067  2.6067  2.8186  2.5054  1.0500  1.4066
  1.4066  1.2136  1.2136  1.2812  1.2812  1.0933  1.0933  1.0111  1.0111  0.9115
  0.9115  0.6872  0.6872  0.7345  0.7345  0.7219  0.5931  0.5931  0.3940  0.3940
  0.5814  0.5814  0.5377  0.5377  0.5065  0.5065  0.4328  0.4028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78109.24432963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.30387860
  PAW double counting   =     82063.46970569   -81666.80710916
  entropy T*S    EENTRO =         0.05059884
  eigenvalues    EBANDS =     -5172.44433640
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.21902328 eV

  energy without entropy =     -846.26962212  energy(sigma->0) =     -846.23588956


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




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



 eigenvalue-minimisations  :  3273
 total energy-change (2. order) : 0.9480505E-03  (-0.3289057E-03)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6593920 magnetization 

 Broyden mixing:
  rms(total) = 0.31335E-01    rms(broyden)= 0.31300E-01
  rms(prec ) = 0.34139E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2710
  5.7026  3.1209  3.1209  2.4258  2.5316  2.5316  2.8321  2.4995  1.0500  1.4298
  1.4298  1.2182  1.2182  1.2720  1.2720  1.0953  1.0953  0.9157  0.9157  0.9713
  0.9713  0.6870  0.6870  0.7672  0.7672  0.5970  0.5970  0.6914  0.6914  0.5375
  0.5375  0.5563  0.5563  0.5433  0.4330  0.3940  0.3940  0.2565  0.2565

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78109.69415364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.30334794
  PAW double counting   =     82066.73401919   -81670.07106807
  entropy T*S    EENTRO =         0.05733029
  eigenvalues    EBANDS =     -5172.00011973
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.21807523 eV

  energy without entropy =     -846.27540552  energy(sigma->0) =     -846.23718533


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




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



 eigenvalue-minimisations  :  3210
 total energy-change (2. order) : 0.1150661E-03  (-0.1445280E-03)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6591342 magnetization 

 Broyden mixing:
  rms(total) = 0.29155E-01    rms(broyden)= 0.29087E-01
  rms(prec ) = 0.32045E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2445
  5.7010  3.1198  3.1198  2.4259  2.5666  2.5666  2.8342  2.4993  1.0500  1.3990
  1.3990  1.2351  1.2351  1.2552  1.2552  1.0966  1.0966  0.9297  0.9297  0.9087
  0.9087  0.6881  0.6881  0.8117  0.8117  0.6939  0.6939  0.5995  0.5995  0.5362
  0.5362  0.5507  0.5507  0.5439  0.4330  0.3940  0.3940  0.2418  0.2418  0.2410

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78110.37905442
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.30416958
  PAW double counting   =     82073.07060983   -81676.40626012
  entropy T*S    EENTRO =         0.06083169
  eigenvalues    EBANDS =     -5171.32082552
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.21796016 eV

  energy without entropy =     -846.27879185  energy(sigma->0) =     -846.23823739


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




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



 eigenvalue-minimisations  :  2940
 total energy-change (2. order) :-0.2843080E-04  (-0.2569287E-04)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6589846 magnetization 

 Broyden mixing:
  rms(total) = 0.28262E-01    rms(broyden)= 0.28257E-01
  rms(prec ) = 0.31299E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2251
  5.7783  3.0850  3.0850  2.4259  2.6405  2.6405  2.8287  2.5003  1.0500  1.3635
  1.3635  1.2579  1.2579  1.2320  1.2320  1.0972  1.0972  0.9416  0.9416  0.9473
  0.9473  0.6900  0.6900  0.2947  0.2947  0.8212  0.7698  0.7698  0.6004  0.6004
  0.5645  0.5645  0.5594  0.5594  0.5357  0.5357  0.4330  0.3940  0.3940  0.2214
  0.2214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78110.41538282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.30414950
  PAW double counting   =     82072.99232236   -81676.32792515
  entropy T*S    EENTRO =         0.06099348
  eigenvalues    EBANDS =     -5171.28471476
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.21798859 eV

  energy without entropy =     -846.27898208  energy(sigma->0) =     -846.23831975


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




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



 eigenvalue-minimisations  :  2022
 total energy-change (2. order) : 0.2193621E-03  ( 0.3566845E-06)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6589911 magnetization 

 Broyden mixing:
  rms(total) = 0.29008E-01    rms(broyden)= 0.29007E-01
  rms(prec ) = 0.32254E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2078
  5.7552  3.0195  3.0195  2.4260  2.7370  2.7370  2.8321  2.4990  1.0500  1.3503
  1.3503  1.2735  1.2735  1.2236  1.2236  0.3527  0.3527  1.1020  1.1020  0.9370
  0.9370  0.9539  0.9539  0.6911  0.6911  0.8154  0.7577  0.7577  0.5990  0.5990
  0.5728  0.5728  0.5354  0.5354  0.5558  0.5558  0.4330  0.3940  0.3940  0.2634
  0.2634  0.2796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78110.45767387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.30359910
  PAW double counting   =     82073.51878113   -81676.85383837
  entropy T*S    EENTRO =         0.06213132
  eigenvalues    EBANDS =     -5171.24333732
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.21776923 eV

  energy without entropy =     -846.27990055  energy(sigma->0) =     -846.23847967


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




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



 eigenvalue-minimisations  :  1923
 total energy-change (2. order) :-0.3553989E-04  (-0.7247647E-06)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6590445 magnetization 

 Broyden mixing:
  rms(total) = 0.28268E-01    rms(broyden)= 0.28268E-01
  rms(prec ) = 0.31406E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2003
  5.7350  3.0830  3.0830  2.4258  2.6211  2.6211  2.8346  2.4878  1.0500  1.3515
  1.3515  1.2609  1.2609  1.2090  1.2090  0.6094  0.6094  1.1030  1.1030  0.9455
  0.9455  0.9594  0.9594  0.6926  0.6926  0.2406  0.7179  0.7179  0.7981  0.7523
  0.5931  0.5931  0.5355  0.5355  0.5402  0.5402  0.3940  0.3940  0.4335  0.4541
  0.4541  0.3573  0.3573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78110.46936179
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.30373052
  PAW double counting   =     82073.43077058   -81676.76597853
  entropy T*S    EENTRO =         0.06161022
  eigenvalues    EBANDS =     -5171.23114456
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.21780477 eV

  energy without entropy =     -846.27941499  energy(sigma->0) =     -846.23834151


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




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



 eigenvalue-minimisations  :  2733
 total energy-change (2. order) : 0.1735031E-04  (-0.1228373E-04)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6588791 magnetization 

 Broyden mixing:
  rms(total) = 0.25769E-01    rms(broyden)= 0.25762E-01
  rms(prec ) = 0.28369E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2129
  5.8910  3.0403  3.0403  2.4259  2.8437  2.4486  2.4486  2.4735  1.0500  1.2893
  1.2893  1.3118  1.3118  1.2695  1.2695  1.1866  1.1866  1.1042  1.1042  0.9106
  0.9106  0.9128  0.9128  0.9135  0.2559  0.7008  0.7008  0.7685  0.7685  0.6420
  0.6420  0.5430  0.5430  0.5421  0.5421  0.5417  0.5417  0.4330  0.3940  0.3940
  0.4951  0.4951  0.4403  0.4403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78110.30431119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.30510922
  PAW double counting   =     82074.51597999   -81677.85161242
  entropy T*S    EENTRO =         0.06035009
  eigenvalues    EBANDS =     -5171.39587189
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.21778742 eV

  energy without entropy =     -846.27813751  energy(sigma->0) =     -846.23790412


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




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



 eigenvalue-minimisations  :  3534
 total energy-change (2. order) :-0.1236305E-03  (-0.2326206E-04)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6579424 magnetization 

 Broyden mixing:
  rms(total) = 0.27888E-01    rms(broyden)= 0.27868E-01
  rms(prec ) = 0.31297E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2204
  5.9968  2.9045  2.9045  2.4610  2.4610  2.0277  2.5445  1.6828  1.6828  1.2224
  1.8166  1.4234  1.4234  1.2400  1.2400  1.1589  1.1589  0.2869  0.9629  0.9629
  0.7175  0.7175  0.5766  0.5766  0.7826  0.7826  0.2935  0.2935  0.4674  0.4674
  0.7443  0.6561  0.6561  0.5921  0.5921  0.5890  0.4788  0.4788  0.3960  0.3960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78110.93721579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.31041203
  PAW double counting   =     82082.79018183   -81686.12867952
  entropy T*S    EENTRO =         0.06172411
  eigenvalues    EBANDS =     -5170.76690250
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.21791105 eV

  energy without entropy =     -846.27963516  energy(sigma->0) =     -846.23848575


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




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



 eigenvalue-minimisations  :  3894
 total energy-change (2. order) :-0.7705706E-03  (-0.2345454E-03)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6573903 magnetization 

 Broyden mixing:
  rms(total) = 0.39780E-01    rms(broyden)= 0.39733E-01
  rms(prec ) = 0.45524E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2236
  6.3727  2.7614  2.7614  1.9411  2.1255  2.1255  2.3770  2.3770  2.5605  1.2234
  1.8213  1.5182  1.5182  1.0797  1.0797  0.2964  1.0998  1.0998  0.9947  0.9947
  0.7444  0.7444  0.5923  0.5923  0.8344  0.8344  0.3084  0.3084  0.4761  0.4761
  0.7654  0.6472  0.6472  0.4176  0.4176  0.6274  0.6274  0.4851  0.4851  0.5051
  0.5051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78111.55694348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.31412643
  PAW double counting   =     82082.85768414   -81686.19967173
  entropy T*S    EENTRO =         0.06502477
  eigenvalues    EBANDS =     -5170.15147054
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.21868162 eV

  energy without entropy =     -846.28370639  energy(sigma->0) =     -846.24035655


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




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



 eigenvalue-minimisations  :  4092
 total energy-change (2. order) : 0.2218394E-04  (-0.2297367E-03)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6577072 magnetization 

 Broyden mixing:
  rms(total) = 0.16670E-01    rms(broyden)= 0.16516E-01
  rms(prec ) = 0.18539E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2094
  6.3454  2.8206  2.8206  1.7885  2.4941  2.4941  2.1250  2.1250  2.5686  1.2974
  1.8171  1.5628  1.5628  1.0420  1.0420  0.3035  1.1032  1.1032  0.7853  0.7853
  0.9955  0.9955  0.5951  0.5951  0.4937  0.4937  0.7809  0.7809  0.3040  0.3040
  0.7511  0.6521  0.6521  0.6410  0.6410  0.4214  0.4214  0.4895  0.4895  0.3529
  0.5463  0.4101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78111.38939323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.31747309
  PAW double counting   =     82077.33528718   -81680.68242682
  entropy T*S    EENTRO =         0.05298063
  eigenvalues    EBANDS =     -5170.30514906
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.21865944 eV

  energy without entropy =     -846.27164007  energy(sigma->0) =     -846.23631965


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




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



 eigenvalue-minimisations  :  3606
 total energy-change (2. order) :-0.9962726E-03  (-0.7014192E-04)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6578246 magnetization 

 Broyden mixing:
  rms(total) = 0.13528E-01    rms(broyden)= 0.13466E-01
  rms(prec ) = 0.15132E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2168
  6.5430  2.8200  2.8200  1.7939  2.1385  2.1385  2.5143  2.5143  2.5878  1.2890
  1.6397  1.6397  1.8155  1.0231  1.0231  0.2898  0.7911  0.7911  1.0914  1.0914
  1.0007  1.0007  0.6634  0.6634  0.6347  0.6347  0.8140  0.8140  0.3042  0.3042
  0.4734  0.4734  0.7773  0.6562  0.6562  0.6473  0.6473  0.4021  0.4021  0.4689
  0.4689  0.5308  0.5308

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78111.20723959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.31510048
  PAW double counting   =     82075.38344233   -81678.73224884
  entropy T*S    EENTRO =         0.04988257
  eigenvalues    EBANDS =     -5170.48116144
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.21965571 eV

  energy without entropy =     -846.26953828  energy(sigma->0) =     -846.23628323


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




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



 eigenvalue-minimisations  :  3210
 total energy-change (2. order) :-0.3580384E-03  (-0.5169315E-04)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6578167 magnetization 

 Broyden mixing:
  rms(total) = 0.16658E-01    rms(broyden)= 0.16651E-01
  rms(prec ) = 0.18710E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2085
  6.5295  2.8704  2.8704  1.8993  2.1468  2.1468  2.5514  2.5514  2.6012  1.2850
  1.6540  1.6540  1.8123  1.0607  1.0607  0.8199  0.8199  0.2770  1.0881  1.0881
  0.9979  0.9979  0.6832  0.6832  0.6660  0.6660  0.8008  0.8008  0.7745  0.3036
  0.3036  0.4742  0.4742  0.6454  0.6454  0.6427  0.6427  0.5421  0.5421  0.4646
  0.4646  0.3315  0.4194  0.4194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78111.37972074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.31426154
  PAW double counting   =     82077.45484974   -81680.80311944
  entropy T*S    EENTRO =         0.05052314
  eigenvalues    EBANDS =     -5170.30937678
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22001375 eV

  energy without entropy =     -846.27053689  energy(sigma->0) =     -846.23685480


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




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



 eigenvalue-minimisations  :  2958
 total energy-change (2. order) :-0.9968653E-04  (-0.4366850E-05)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6579147 magnetization 

 Broyden mixing:
  rms(total) = 0.15144E-01    rms(broyden)= 0.15143E-01
  rms(prec ) = 0.17087E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2829
  3.2597  3.2597  4.2671  3.2768  3.2768  2.5708  2.5708  2.6429  2.2444  1.5366
  1.5366  1.1224  1.1224  1.2172  1.2172  0.8362  0.8362  0.3686  1.3364  0.7297
  0.7297  0.8504  0.8504  0.0377  0.9856  0.4742  0.4742  0.7836  0.7836  0.3458
  0.3458  0.8172  0.8172  0.3415  0.6050  0.6050  0.4559  0.5666  0.5666  0.6522

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78111.46441542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.31404428
  PAW double counting   =     82079.67407434   -81683.02255979
  entropy T*S    EENTRO =         0.04969868
  eigenvalues    EBANDS =     -5170.22352432
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22011344 eV

  energy without entropy =     -846.26981212  energy(sigma->0) =     -846.23667966


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




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



 eigenvalue-minimisations  :  4020
 total energy-change (2. order) :-0.8245159E-03  (-0.6262946E-05)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6582942 magnetization 

 Broyden mixing:
  rms(total) = 0.13555E-01    rms(broyden)= 0.13531E-01
  rms(prec ) = 0.15735E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3301
  3.5373  3.5373  4.2699  4.2699  4.0679  2.5459  2.5459  2.5340  2.2440  1.7556
  1.7556  1.1756  1.1756  1.4281  0.3217  0.7597  0.7597  1.0346  1.0346  0.9377
  0.9377  0.7392  0.7392  0.0372  0.9286  0.9286  0.5112  0.5112  0.8146  0.8146
  0.3575  0.3575  0.2853  0.6234  0.6234  0.5652  0.5652  0.4732  0.7402  0.6029
  0.6886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78111.29550306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.31072395
  PAW double counting   =     82084.31410570   -81687.66300894
  entropy T*S    EENTRO =         0.04705045
  eigenvalues    EBANDS =     -5170.38687484
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22093795 eV

  energy without entropy =     -846.26798840  energy(sigma->0) =     -846.23662144


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




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



 eigenvalue-minimisations  :  4101
 total energy-change (2. order) :-0.1726512E-02  (-0.4071676E-04)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6586464 magnetization 

 Broyden mixing:
  rms(total) = 0.21923E-01    rms(broyden)= 0.21883E-01
  rms(prec ) = 0.25581E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3409
  4.2102  4.2102  4.4843  3.0348  3.0348  3.0881  3.0881  2.6288  1.5710  1.5710
  2.3140  1.5942  1.5942  1.3818  1.3818  0.6771  0.6771  0.2540  0.2540  0.9275
  0.9275  1.1539  0.0353  0.7222  0.7222  0.9677  0.9677  0.5473  0.5473  0.3486
  0.3486  0.8265  0.8265  0.8042  0.8042  0.5985  0.5985  0.5692  0.5692  0.3926
  0.4557  0.6078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78111.04511033
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.30829097
  PAW double counting   =     82075.93542530   -81679.28502970
  entropy T*S    EENTRO =         0.04525732
  eigenvalues    EBANDS =     -5170.63406681
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22266446 eV

  energy without entropy =     -846.26792178  energy(sigma->0) =     -846.23775024


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




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



 eigenvalue-minimisations  :  3255
 total energy-change (2. order) : 0.8389833E-03  (-0.5385111E-04)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6587113 magnetization 

 Broyden mixing:
  rms(total) = 0.18641E-01    rms(broyden)= 0.18637E-01
  rms(prec ) = 0.21851E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3207
  4.2258  4.2258  4.7025  2.8898  2.8898  2.9207  2.9207  2.6074  2.4055  1.5151
  1.5151  1.4758  1.4758  1.5633  1.5633  0.9376  0.9376  0.5268  0.5268  0.1646
  1.1097  0.9804  0.9804  0.7149  0.7149  0.7863  0.7863  0.0388  0.7901  0.7901
  0.4629  0.4629  0.7918  0.7918  0.6879  0.6879  0.2509  0.5518  0.5518  0.3629
  0.3629  0.6185  0.5228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78111.19125577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.30792424
  PAW double counting   =     82081.98664238   -81685.33590238
  entropy T*S    EENTRO =         0.04542334
  eigenvalues    EBANDS =     -5170.48722607
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22182548 eV

  energy without entropy =     -846.26724882  energy(sigma->0) =     -846.23696660


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




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



 eigenvalue-minimisations  :  3165
 total energy-change (2. order) :-0.8922534E-04  (-0.1542255E-04)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6586716 magnetization 

 Broyden mixing:
  rms(total) = 0.17277E-01    rms(broyden)= 0.17276E-01
  rms(prec ) = 0.20416E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2959
  4.0937  4.0937  4.7396  2.8911  2.8911  2.8698  2.8698  2.5818  2.4553  1.5433
  1.5433  1.5171  1.5171  1.5175  1.5175  0.6093  0.6093  0.2738  0.2738  0.9807
  0.9807  1.1691  0.7016  0.7016  0.9462  0.9462  0.8812  0.8812  0.0374  0.6765
  0.6765  0.4309  0.4309  0.7827  0.7827  0.6829  0.6829  0.2226  0.5617  0.5617
  0.3767  0.3767  0.6164  0.5227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78111.27054470
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.30837622
  PAW double counting   =     82079.67697315   -81683.02586991
  entropy T*S    EENTRO =         0.04537039
  eigenvalues    EBANDS =     -5170.40878865
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22191471 eV

  energy without entropy =     -846.26728509  energy(sigma->0) =     -846.23703817


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




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



 eigenvalue-minimisations  :  2004
 total energy-change (2. order) : 0.1266352E-04  (-0.1592800E-05)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6587033 magnetization 

 Broyden mixing:
  rms(total) = 0.17143E-01    rms(broyden)= 0.17143E-01
  rms(prec ) = 0.20267E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1561
  2.9873  3.2838  3.2838  2.2833  2.2833  2.5968  2.5968  2.4706  1.0910  1.0910
  1.8274  1.8274  1.3682  1.3682  0.2892  0.2892  0.9708  0.9708  1.0535  1.0535
  0.8813  0.8813  0.9027  0.9027  0.1658  0.1658  0.0524  0.4071  0.4071  0.3467
  0.3467  0.6293  0.6293  0.7663  0.7663  0.7642  0.6688  0.5477  0.5477  0.4785

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78111.26918360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.30813365
  PAW double counting   =     82079.79183971   -81683.14071760
  entropy T*S    EENTRO =         0.04539358
  eigenvalues    EBANDS =     -5170.40993656
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22190204 eV

  energy without entropy =     -846.26729563  energy(sigma->0) =     -846.23703324


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




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



 eigenvalue-minimisations  :  2706
 total energy-change (2. order) :-0.1231162E-03  (-0.6195735E-05)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6585742 magnetization 

 Broyden mixing:
  rms(total) = 0.12165E-01    rms(broyden)= 0.12139E-01
  rms(prec ) = 0.14933E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1994
  5.6723  3.3506  3.3506  2.0990  2.0990  2.5308  2.5308  2.4666  1.8496  1.8496
  1.1311  1.1311  1.3353  1.3353  1.0286  1.0286  0.2962  1.1542  1.1542  0.8085
  0.8085  0.3142  0.3142  0.0093  0.3652  0.3652  0.1114  0.2219  0.2219  0.9385
  0.9385  0.6836  0.6836  0.7585  0.7585  0.8049  0.5028  0.5028  0.4482  0.6672
  0.5525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78111.58128914
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.30910518
  PAW double counting   =     82079.60391169   -81682.95363192
  entropy T*S    EENTRO =         0.04508189
  eigenvalues    EBANDS =     -5170.09777163
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22202516 eV

  energy without entropy =     -846.26710704  energy(sigma->0) =     -846.23705245


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




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



 eigenvalue-minimisations  :  2787
 total energy-change (2. order) :-0.1701721E-03  (-0.6266380E-05)
 number of electron     560.0000479 magnetization 
 augmentation part       41.6584316 magnetization 

 Broyden mixing:
  rms(total) = 0.12543E-01    rms(broyden)= 0.12542E-01
  rms(prec ) = 0.15404E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1919
  5.9296  3.3466  3.3466  2.2319  2.2319  2.4911  2.4911  2.3898  2.0391  1.7440
  1.1540  1.1540  1.2996  1.2996  1.0726  1.0726  1.1337  1.1337  0.2369  0.2369
  0.8133  0.8133  0.9126  0.9126  0.8861  0.7099  0.7099  0.3632  0.3632  0.3661
  0.3661  0.0405  0.2369  0.2369  0.1661  0.7402  0.7402  0.6681  0.5052  0.5052
  0.5128  0.4580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78111.56715395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.30938161
  PAW double counting   =     82079.03697028   -81682.38679500
  entropy T*S    EENTRO =         0.04498184
  eigenvalues    EBANDS =     -5170.11214890
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22219533 eV

  energy without entropy =     -846.26717717  energy(sigma->0) =     -846.23718928


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




----------------------------------------- Iteration    1(  63)  ---------------------------------------



 eigenvalue-minimisations  :  2040
 total energy-change (2. order) :-0.9568008E-04  (-0.9091035E-06)
 number of electron     560.0000479 magnetization 
 augmentation part       41.6584010 magnetization 

 Broyden mixing:
  rms(total) = 0.12627E-01    rms(broyden)= 0.12627E-01
  rms(prec ) = 0.15511E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1760
  5.7972  3.2542  3.2542  2.6836  1.9852  1.9852  2.4852  2.1443  2.1443  1.7593
  1.1084  1.1084  1.3314  1.3314  0.6173  0.6173  1.0621  1.0621  1.1221  1.1221
  0.2659  0.8455  0.8455  0.9501  0.9501  0.8845  0.7258  0.7258  0.7571  0.7571
  0.3529  0.3529  0.0436  0.4202  0.4202  0.2618  0.2618  0.1261  0.6679  0.5021
  0.5021  0.5101  0.4655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78111.61836422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.30966740
  PAW double counting   =     82079.00347482   -81682.35338544
  entropy T*S    EENTRO =         0.04491963
  eigenvalues    EBANDS =     -5170.06117197
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22229101 eV

  energy without entropy =     -846.26721064  energy(sigma->0) =     -846.23726422


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




----------------------------------------- Iteration    1(  64)  ---------------------------------------



 eigenvalue-minimisations  :  2049
 total energy-change (2. order) : 0.2500875E-03  (-0.1042316E-05)
 number of electron     560.0000479 magnetization 
 augmentation part       41.6584485 magnetization 

 Broyden mixing:
  rms(total) = 0.12331E-01    rms(broyden)= 0.12331E-01
  rms(prec ) = 0.15105E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2123
  7.3197  2.7487  2.7487  2.3875  2.3875  2.6738  2.4721  2.3538  2.3538  1.2687
  1.2687  1.7151  1.3692  1.3692  0.9065  0.9065  0.2558  0.2558  0.4958  0.4958
  1.1248  1.1248  1.0087  1.0087  0.8230  0.8230  0.9777  0.0502  0.3463  0.3463
  0.6715  0.6715  0.7457  0.7457  0.3265  0.3265  0.2730  0.7505  0.7505  0.6964
  0.5003  0.5003  0.4987  0.4987

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78111.56937810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.30924386
  PAW double counting   =     82080.19693062   -81683.54680500
  entropy T*S    EENTRO =         0.04503908
  eigenvalues    EBANDS =     -5170.10964017
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22204092 eV

  energy without entropy =     -846.26708000  energy(sigma->0) =     -846.23705395


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




----------------------------------------- Iteration    1(  65)  ---------------------------------------



 eigenvalue-minimisations  :  2400
 total energy-change (2. order) : 0.1793019E-03  (-0.2018335E-05)
 number of electron     560.0000479 magnetization 
 augmentation part       41.6585164 magnetization 

 Broyden mixing:
  rms(total) = 0.11913E-01    rms(broyden)= 0.11913E-01
  rms(prec ) = 0.14590E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0559
  1.8321  2.3768  2.3768  2.3759  2.3759  2.4449  2.3667  2.2024  1.5857  1.5857
  1.1898  1.1898  0.7647  0.7647  1.2739  1.2739  1.0708  1.0708  0.7351  0.7351
  0.9160  0.9160  0.8486  0.8486  0.8745  0.8745  0.0413  0.1151  0.1151  0.3145
  0.3145  0.3120  0.3120  0.5860  0.5860  0.5665  0.5665  0.4421  0.4421  0.6523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78111.53491771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.30906486
  PAW double counting   =     82081.24028175   -81684.59024066
  entropy T*S    EENTRO =         0.04516159
  eigenvalues    EBANDS =     -5170.14378024
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22186162 eV

  energy without entropy =     -846.26702321  energy(sigma->0) =     -846.23691549


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




----------------------------------------- Iteration    1(  66)  ---------------------------------------



 eigenvalue-minimisations  :  2130
 total energy-change (2. order) :-0.9913001E-04  (-0.1828402E-05)
 number of electron     560.0000479 magnetization 
 augmentation part       41.6585281 magnetization 

 Broyden mixing:
  rms(total) = 0.11431E-01    rms(broyden)= 0.11430E-01
  rms(prec ) = 0.14139E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0905
  3.3922  2.8251  2.8251  2.4134  2.4134  2.2159  2.0291  2.0291  1.4406  1.4406
  1.4149  1.4149  0.8057  0.8057  1.0693  1.0693  1.2104  1.2104  0.2017  0.9119
  0.9119  0.3543  0.3543  0.5759  0.5759  0.0826  0.1715  0.1715  0.9487  0.8661
  0.8661  0.7849  0.7849  0.2669  0.3979  0.3979  0.4934  0.4934  0.8233  0.6246
  0.6246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78111.65894271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.30949051
  PAW double counting   =     82081.53268983   -81684.88331151
  entropy T*S    EENTRO =         0.04505624
  eigenvalues    EBANDS =     -5170.01951190
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22196075 eV

  energy without entropy =     -846.26701699  energy(sigma->0) =     -846.23697950


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




----------------------------------------- Iteration    1(  67)  ---------------------------------------



 eigenvalue-minimisations  :  2994
 total energy-change (2. order) : 0.7262999E-03  (-0.2351684E-05)
 number of electron     560.0000479 magnetization 
 augmentation part       41.6586322 magnetization 

 Broyden mixing:
  rms(total) = 0.10778E-01    rms(broyden)= 0.10777E-01
  rms(prec ) = 0.13191E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0684
  2.4059  2.9116  2.9116  2.4242  2.4242  2.2091  2.0928  2.0928  1.4669  1.4669
  0.6533  0.8240  0.8240  1.3659  1.3659  1.0733  1.0733  1.2289  1.2289  0.9684
  0.9684  0.7633  0.7633  0.9452  0.8575  0.8575  0.6126  0.6126  0.3586  0.3586
  0.1012  0.1886  0.1886  0.1894  0.3491  0.3491  0.7530  0.4899  0.4899  0.6179
  0.6179  0.4306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78111.55279755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.30952258
  PAW double counting   =     82085.68723356   -81689.03815054
  entropy T*S    EENTRO =         0.04583310
  eigenvalues    EBANDS =     -5170.12544439
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22123445 eV

  energy without entropy =     -846.26706755  energy(sigma->0) =     -846.23651215


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




----------------------------------------- Iteration    1(  68)  ---------------------------------------



 eigenvalue-minimisations  :  4191
 total energy-change (2. order) : 0.6137702E-03  (-0.2830581E-04)
 number of electron     560.0000479 magnetization 
 augmentation part       41.6587472 magnetization 

 Broyden mixing:
  rms(total) = 0.98795E-02    rms(broyden)= 0.98779E-02
  rms(prec ) = 0.12006E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0809
  4.0236  2.8891  2.8891  2.4233  2.4233  2.2046  2.0729  2.0729  1.3848  1.3848
  0.9688  0.9688  1.3395  1.3395  1.0831  1.0831  0.4787  0.4787  1.1575  1.1575
  1.0360  1.0360  0.1567  0.1567  0.0302  0.2449  0.2449  1.0163  0.7575  0.7575
  0.8672  0.8672  0.5200  0.5200  0.3515  0.3515  0.3290  0.4812  0.4812  0.4624
  0.7196  0.6343  0.6343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78111.44853215
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.30878751
  PAW double counting   =     82089.04102265   -81692.39184835
  entropy T*S    EENTRO =         0.04692251
  eigenvalues    EBANDS =     -5170.22954163
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22062068 eV

  energy without entropy =     -846.26754319  energy(sigma->0) =     -846.23626152


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




----------------------------------------- Iteration    1(  69)  ---------------------------------------



 eigenvalue-minimisations  :  3129
 total energy-change (2. order) : 0.1666748E-03  (-0.3677727E-04)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6588424 magnetization 

 Broyden mixing:
  rms(total) = 0.92425E-02    rms(broyden)= 0.92417E-02
  rms(prec ) = 0.11251E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0795
  4.2670  2.6976  2.6976  2.4268  2.4268  2.1514  2.1514  2.1711  1.2230  1.2230
  1.4437  1.4437  1.3465  1.3465  0.2435  1.0844  1.0844  0.5055  0.5055  1.1433
  1.1433  1.0563  1.0563  0.9880  0.7471  0.7471  0.8659  0.8659  0.1410  0.1410
  0.5310  0.5310  0.3312  0.3312  0.1823  0.2930  0.2930  0.4741  0.4741  0.7023
  0.6254  0.6254  0.5080  0.2619

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78111.39937379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.30831438
  PAW double counting   =     82089.99430816   -81693.34485643
  entropy T*S    EENTRO =         0.04734871
  eigenvalues    EBANDS =     -5170.27876382
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22045401 eV

  energy without entropy =     -846.26780272  energy(sigma->0) =     -846.23623691


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




----------------------------------------- Iteration    1(  70)  ---------------------------------------



 eigenvalue-minimisations  :  2598
 total energy-change (2. order) : 0.3022504E-03  ( 0.1292994E-06)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6588899 magnetization 

 Broyden mixing:
  rms(total) = 0.97335E-02    rms(broyden)= 0.97326E-02
  rms(prec ) = 0.11687E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0404
  2.9586  2.9586  2.4263  2.3948  2.3948  1.7214  1.7214  1.7707  1.7707  1.4840
  1.4840  1.0822  1.0822  1.5370  0.6730  0.6730  0.2642  1.0374  1.0374  0.9958
  0.9958  0.7050  0.7050  0.3867  0.3867  0.7436  0.7436  0.7583  0.7583  0.0983
  0.1825  0.1825  0.4079  0.4079  0.5300  0.5300  0.5668  0.3261  0.3261  0.4068

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78111.34295263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.30810978
  PAW double counting   =     82091.75547290   -81695.10575187
  entropy T*S    EENTRO =         0.04818770
  eigenvalues    EBANDS =     -5170.33578642
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22015176 eV

  energy without entropy =     -846.26833945  energy(sigma->0) =     -846.23621432


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




----------------------------------------- Iteration    1(  71)  ---------------------------------------



 eigenvalue-minimisations  :  4542
 total energy-change (2. order) :-0.2683267E-02  ( 0.4438673E-04)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6586358 magnetization 

 Broyden mixing:
  rms(total) = 0.13961E-01    rms(broyden)= 0.13949E-01
  rms(prec ) = 0.16870E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0421
  3.1742  3.1742  2.4729  2.4353  2.3076  1.7275  1.7275  1.7850  1.7850  1.5060
  1.5060  1.5876  0.9427  0.9427  0.9095  0.9095  1.0052  1.0052  1.0834  1.0834
  0.6273  0.6273  0.4733  0.4733  0.7534  0.7534  0.7503  0.7503  0.0725  0.0725
  0.1886  0.1886  0.3901  0.3901  0.5948  0.5948  0.5593  0.2880  0.2880  0.4101
  0.4101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78111.67371464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.31145023
  PAW double counting   =     82073.07299489   -81676.42553426
  entropy T*S    EENTRO =         0.04332043
  eigenvalues    EBANDS =     -5170.00392046
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22283502 eV

  energy without entropy =     -846.26615546  energy(sigma->0) =     -846.23727517


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




----------------------------------------- Iteration    1(  72)  ---------------------------------------



 eigenvalue-minimisations  :  3075
 total energy-change (2. order) : 0.2729257E-03  (-0.9229214E-04)
 number of electron     560.0000479 magnetization 
 augmentation part       41.6584858 magnetization 

 Broyden mixing:
  rms(total) = 0.14406E-01    rms(broyden)= 0.14405E-01
  rms(prec ) = 0.17340E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0307
  3.1586  3.1586  2.4783  2.4783  2.3081  1.7230  1.7230  1.7353  1.7353  1.5251
  1.5251  1.5873  0.9369  0.9369  0.9058  0.9058  0.3439  0.3439  1.0882  1.0882
  0.5235  0.5235  0.9290  0.9290  0.8545  0.8545  0.4425  0.4425  0.1070  0.1729
  0.1729  0.4285  0.4285  0.7316  0.7316  0.6491  0.6491  0.4700  0.4700  0.5050
  0.2948  0.2948

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78111.59121702
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.30971967
  PAW double counting   =     82075.55574854   -81678.90827402
  entropy T*S    EENTRO =         0.04373716
  eigenvalues    EBANDS =     -5170.08484520
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22256210 eV

  energy without entropy =     -846.26629925  energy(sigma->0) =     -846.23714115


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




----------------------------------------- Iteration    1(  73)  ---------------------------------------



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) : 0.4781418E-03  (-0.7004003E-05)
 number of electron     560.0000479 magnetization 
 augmentation part       41.6587771 magnetization 

 Broyden mixing:
  rms(total) = 0.13508E-01    rms(broyden)= 0.13508E-01
  rms(prec ) = 0.16310E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0396
  2.8202  2.8202  2.5022  2.5022  2.3310  1.6829  1.6829  1.6185  1.6185  1.6621
  1.6621  1.0168  1.0168  1.5802  1.2432  1.2432  0.9647  0.9647  0.6013  0.6013
  1.1556  1.1556  0.9245  0.9245  0.5049  0.5049  0.7496  0.7496  0.6544  0.6544
  0.1154  0.1154  0.2342  0.2342  0.4336  0.4336  0.5900  0.5900  0.4817  0.2870
  0.2870  0.3946  0.3946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78111.54983954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.30699971
  PAW double counting   =     82077.91787850   -81681.26953088
  entropy T*S    EENTRO =         0.04416967
  eigenvalues    EBANDS =     -5170.12433020
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22208396 eV

  energy without entropy =     -846.26625362  energy(sigma->0) =     -846.23680718


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




----------------------------------------- Iteration    1(  74)  ---------------------------------------



 eigenvalue-minimisations  :  4614
 total energy-change (2. order) : 0.1388384E-02  (-0.6785077E-04)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6592448 magnetization 

 Broyden mixing:
  rms(total) = 0.10952E-01    rms(broyden)= 0.10949E-01
  rms(prec ) = 0.13266E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0378
  2.5283  2.5283  2.3518  2.3518  2.5159  2.5159  2.4079  1.4488  1.4488  1.5878
  1.5878  1.4043  1.4043  0.9894  0.9894  1.3232  1.1892  1.1892  0.9166  0.9166
  0.9955  0.9955  0.5320  0.5320  0.5417  0.5417  0.6762  0.6762  0.7535  0.7535
  0.6742  0.6742  0.2440  0.2440  0.1200  0.1200  0.4367  0.4367  0.5037  0.3977
  0.3977  0.2956  0.2956  0.2314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78111.49753523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.30105493
  PAW double counting   =     82082.24275768   -81685.59165068
  entropy T*S    EENTRO =         0.04666524
  eigenvalues    EBANDS =     -5170.17455629
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22069557 eV

  energy without entropy =     -846.26736081  energy(sigma->0) =     -846.23625065


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




----------------------------------------- Iteration    1(  75)  ---------------------------------------



 eigenvalue-minimisations  :  3174
 total energy-change (2. order) : 0.2978561E-03  (-0.1400788E-03)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6596969 magnetization 

 Broyden mixing:
  rms(total) = 0.11033E-01    rms(broyden)= 0.11030E-01
  rms(prec ) = 0.13015E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0256
  2.1989  2.1989  2.5710  2.5710  2.5881  2.3150  2.3150  1.1871  1.1871  1.7531
  1.7531  1.3469  1.3469  1.4223  1.4223  1.1091  0.5306  0.5306  0.6472  0.6472
  0.7090  0.7090  0.8709  0.8709  0.0439  0.2012  0.2012  0.6869  0.6869  0.7074
  0.3640  0.3640  0.1621  0.1621  0.5553  0.4991  0.4991  0.3583  0.3583  0.3738

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78111.40223303
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.30042687
  PAW double counting   =     82085.41637957   -81688.76393871
  entropy T*S    EENTRO =         0.04796651
  eigenvalues    EBANDS =     -5170.27156771
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22039772 eV

  energy without entropy =     -846.26836423  energy(sigma->0) =     -846.23638655


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




----------------------------------------- Iteration    1(  76)  ---------------------------------------



 eigenvalue-minimisations  :  4191
 total energy-change (2. order) :-0.2057923E-02  (-0.2137837E-04)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6591405 magnetization 

 Broyden mixing:
  rms(total) = 0.12483E-01    rms(broyden)= 0.12447E-01
  rms(prec ) = 0.15333E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0175
  2.3501  2.3501  1.2836  1.2836  2.7321  2.5009  2.5009  2.1667  2.1667  1.5080
  1.5080  1.7144  1.7144  1.3921  1.3921  0.5704  0.5704  1.0412  0.6319  0.6319
  0.7337  0.7337  0.8537  0.8537  0.0378  0.2896  0.2896  0.1180  0.1180  0.0713
  0.8083  0.4422  0.4422  0.6321  0.6321  0.5646  0.5646  0.3335  0.3335  0.4280
  0.4280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78111.56185835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.30246730
  PAW double counting   =     82078.25809334   -81681.60560689
  entropy T*S    EENTRO =         0.04530488
  eigenvalues    EBANDS =     -5170.11342471
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22245564 eV

  energy without entropy =     -846.26776052  energy(sigma->0) =     -846.23755726


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




----------------------------------------- Iteration    1(  77)  ---------------------------------------



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.3805970E-03  (-0.1620368E-03)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6589829 magnetization 

 Broyden mixing:
  rms(total) = 0.15003E-01    rms(broyden)= 0.14999E-01
  rms(prec ) = 0.18175E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0168
  2.5715  2.5715  2.7839  2.5320  2.5320  1.3394  1.3394  2.0596  2.0596  1.5575
  1.5575  1.6768  1.6768  1.3951  1.3951  1.0754  0.5485  0.5485  0.7248  0.7248
  0.8678  0.8678  0.7165  0.7165  0.8017  0.0211  0.1280  0.1280  0.3716  0.3716
  0.0908  0.6005  0.6005  0.4574  0.4574  0.5741  0.5741  0.2404  0.3635  0.3635
  0.3617  0.3617

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78111.52754470
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.30137880
  PAW double counting   =     82078.69746604   -81682.04500987
  entropy T*S    EENTRO =         0.04527298
  eigenvalues    EBANDS =     -5170.14696827
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22283624 eV

  energy without entropy =     -846.26810921  energy(sigma->0) =     -846.23792723


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




----------------------------------------- Iteration    1(  78)  ---------------------------------------



 eigenvalue-minimisations  :  3129
 total energy-change (2. order) : 0.1922865E-04  (-0.6528052E-05)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6590668 magnetization 

 Broyden mixing:
  rms(total) = 0.15455E-01    rms(broyden)= 0.15454E-01
  rms(prec ) = 0.18612E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9932
  2.5526  2.5526  2.8638  2.4226  2.4226  1.2647  1.2647  2.0600  2.0600  1.7570
  1.7570  1.4967  1.4967  1.4487  1.4487  0.7034  0.7034  0.5919  0.5919  0.9356
  0.8999  0.8999  0.7111  0.7111  0.8006  0.3458  0.3458  0.0410  0.1453  0.1453
  0.6093  0.6093  0.4372  0.4372  0.0919  0.0919  0.5812  0.5812  0.4502  0.4502
  0.2417  0.3436  0.3436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78111.49174457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.30088427
  PAW double counting   =     82079.17225547   -81682.51965417
  entropy T*S    EENTRO =         0.04533501
  eigenvalues    EBANDS =     -5170.18246180
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22281701 eV

  energy without entropy =     -846.26815202  energy(sigma->0) =     -846.23792868


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




----------------------------------------- Iteration    1(  79)  ---------------------------------------



 eigenvalue-minimisations  :  1959
 total energy-change (2. order) : 0.1008788E-03  (-0.4549381E-07)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6590710 magnetization 

 Broyden mixing:
  rms(total) = 0.15118E-01    rms(broyden)= 0.15118E-01
  rms(prec ) = 0.18249E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0074
  2.8295  2.8295  2.4891  2.4891  2.3726  2.2580  1.7251  1.7251  1.9560  1.8350
  1.8350  0.7117  1.3605  1.3605  1.0975  1.0975  0.7553  0.7553  1.0834  0.7634
  0.7634  0.8115  0.8115  0.8085  0.1845  0.1845  0.4589  0.4589  0.5983  0.5983
  0.2613  0.2613  0.0491  0.0918  0.4631  0.4631  0.5703  0.5703  0.5919  0.5919
  0.4241  0.3103  0.3350  0.3350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78111.46789756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.30091155
  PAW double counting   =     82079.70589697   -81683.05346635
  entropy T*S    EENTRO =         0.04537888
  eigenvalues    EBANDS =     -5170.20610840
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22271613 eV

  energy without entropy =     -846.26809501  energy(sigma->0) =     -846.23784242


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




----------------------------------------- Iteration    1(  80)  ---------------------------------------



 eigenvalue-minimisations  :  2022
 total energy-change (2. order) : 0.8692248E-04  (-0.6989771E-06)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6591394 magnetization 

 Broyden mixing:
  rms(total) = 0.14530E-01    rms(broyden)= 0.14530E-01
  rms(prec ) = 0.17636E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0251
  3.5539  2.6462  2.3277  2.2586  1.9335  1.9335  2.0207  2.0207  1.3631  1.3631
  1.8195  1.5573  1.1877  1.1877  1.1585  1.1585  0.8850  0.8850  0.8016  0.8016
  0.4978  0.4978  0.7708  0.7708  0.6683  0.6683  0.5487  0.5487  0.1302  0.1302
  0.3294  0.3294  0.0690  0.1217  0.4639  0.3857  0.3163  0.3163  0.2887  0.2887

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78111.43418826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.30055126
  PAW double counting   =     82080.21623704   -81683.56383328
  entropy T*S    EENTRO =         0.04541009
  eigenvalues    EBANDS =     -5170.23937484
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22262921 eV

  energy without entropy =     -846.26803930  energy(sigma->0) =     -846.23776590


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




----------------------------------------- Iteration    1(  81)  ---------------------------------------



 eigenvalue-minimisations  :  4065
 total energy-change (2. order) : 0.1509339E-02  (-0.1166033E-04)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6590325 magnetization 

 Broyden mixing:
  rms(total) = 0.12781E-01    rms(broyden)= 0.12778E-01
  rms(prec ) = 0.15219E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0304
  3.8757  2.6194  2.3796  2.1741  2.1741  2.0641  2.0641  1.6056  1.6056  1.7863
  1.0841  1.0841  1.5486  1.2521  1.2521  0.9298  0.9298  1.0997  1.0997  0.5129
  0.5129  0.1673  0.1673  0.7876  0.7876  0.6994  0.6994  0.1892  0.1892  0.1252
  0.3179  0.3179  0.4764  0.4764  0.3988  0.3988  0.6970  0.2702  0.4162  0.4162
  0.5931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78111.25501326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.30320657
  PAW double counting   =     82084.70037915   -81688.04634812
  entropy T*S    EENTRO =         0.04708229
  eigenvalues    EBANDS =     -5170.42299529
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22111987 eV

  energy without entropy =     -846.26820216  energy(sigma->0) =     -846.23681396


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




----------------------------------------- Iteration    1(  82)  ---------------------------------------



 eigenvalue-minimisations  :  4038
 total energy-change (2. order) : 0.1168450E-02  (-0.3948248E-04)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6585828 magnetization 

 Broyden mixing:
  rms(total) = 0.13869E-01    rms(broyden)= 0.13861E-01
  rms(prec ) = 0.15697E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0515
  4.1275  2.6371  2.3114  2.3114  2.3824  2.0573  2.0573  1.9464  1.6308  1.6308
  1.2091  1.2091  1.5714  1.2236  1.2236  1.1255  1.1255  0.8938  0.8938  0.8587
  0.8587  0.5110  0.5110  0.1519  0.1519  0.8462  0.6891  0.6891  0.3462  0.3462
  0.5461  0.5461  0.2407  0.2407  0.1327  0.1327  0.6391  0.6391  0.4233  0.4233
  0.3362  0.3362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78111.10454261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.31030528
  PAW double counting   =     82084.83246775   -81688.17826054
  entropy T*S    EENTRO =         0.04993749
  eigenvalues    EBANDS =     -5170.58242757
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.21995142 eV

  energy without entropy =     -846.26988891  energy(sigma->0) =     -846.23659725


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




----------------------------------------- Iteration    1(  83)  ---------------------------------------



 eigenvalue-minimisations  :  4173
 total energy-change (2. order) : 0.1863387E-02  (-0.1355919E-04)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6586306 magnetization 

 Broyden mixing:
  rms(total) = 0.17269E-01    rms(broyden)= 0.17239E-01
  rms(prec ) = 0.19927E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0287
  3.2521  2.6608  2.2718  2.2718  2.4085  1.3860  1.3860  1.7229  1.7229  1.9849
  1.9849  1.9249  1.6046  1.1744  1.1744  1.2006  1.2006  0.9833  0.9833  0.8925
  0.8925  0.1380  0.1380  0.7305  0.7305  0.5970  0.5970  0.4766  0.4766  0.3402
  0.3402  0.0224  0.1471  0.1471  0.2846  0.2846  0.7997  0.6607  0.6607  0.4269
  0.4269  0.3184  0.4077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78110.90099505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.31126596
  PAW double counting   =     82086.85485043   -81690.20029084
  entropy T*S    EENTRO =         0.05912921
  eigenvalues    EBANDS =     -5170.79461652
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.21808803 eV

  energy without entropy =     -846.27721724  energy(sigma->0) =     -846.23779777


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




----------------------------------------- Iteration    1(  84)  ---------------------------------------



 eigenvalue-minimisations  :  3093
 total energy-change (2. order) :-0.1250679E-05  (-0.2239546E-03)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6584000 magnetization 

 Broyden mixing:
  rms(total) = 0.14891E-01    rms(broyden)= 0.14887E-01
  rms(prec ) = 0.17699E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0111
  3.2810  2.6440  2.2602  2.2602  2.3949  1.3834  1.3834  1.7203  1.7203  1.9659
  1.9659  1.8263  1.7146  1.0182  1.0182  1.1576  1.1576  1.1819  1.1819  0.9113
  0.9113  0.0773  0.0773  0.1914  0.1914  0.8507  0.7461  0.7461  0.3217  0.3217
  0.4559  0.4559  0.5744  0.5744  0.3869  0.3869  0.1500  0.1500  0.6628  0.6041
  0.2985  0.2985  0.4533  0.4533

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78110.87393364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.31133461
  PAW double counting   =     82087.05424574   -81690.39968449
  entropy T*S    EENTRO =         0.06029417
  eigenvalues    EBANDS =     -5170.82291445
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.21808928 eV

  energy without entropy =     -846.27838345  energy(sigma->0) =     -846.23818734


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




----------------------------------------- Iteration    1(  85)  ---------------------------------------



 eigenvalue-minimisations  :  3147
 total energy-change (2. order) :-0.2012859E-03  (-0.6129631E-05)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6584125 magnetization 

 Broyden mixing:
  rms(total) = 0.13122E-01    rms(broyden)= 0.13121E-01
  rms(prec ) = 0.15765E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0266
  3.2754  2.2742  2.2742  2.4985  2.2960  2.2960  2.3011  1.4262  1.4262  1.8588
  1.5399  1.5399  1.5381  1.5381  0.9698  0.9698  0.9877  0.9877  0.1210  0.1210
  0.6449  0.6449  0.4432  0.4432  0.0176  0.3214  0.3214  0.1483  0.1483  0.2203
  0.2203  0.4821  0.4821  0.7458  0.7458  0.7530  0.5400  0.5400  0.5450  0.4175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78110.91949018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.31074854
  PAW double counting   =     82086.97703207   -81690.32244945
  entropy T*S    EENTRO =         0.05888704
  eigenvalues    EBANDS =     -5170.77558736
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.21829057 eV

  energy without entropy =     -846.27717761  energy(sigma->0) =     -846.23791958


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




----------------------------------------- Iteration    1(  86)  ---------------------------------------



 eigenvalue-minimisations  :  2103
 total energy-change (2. order) : 0.4390682E-03  ( 0.5256040E-05)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6584196 magnetization 

 Broyden mixing:
  rms(total) = 0.15443E-01    rms(broyden)= 0.15441E-01
  rms(prec ) = 0.18637E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0338
  3.1560  2.2310  2.2310  2.5088  2.4248  2.3117  2.3117  1.4765  1.4765  1.8035
  1.8035  1.3846  1.3846  1.4991  1.4991  1.0561  1.0561  0.9731  0.9731  0.1202
  0.1202  0.5973  0.5973  0.4371  0.4371  0.0420  0.0420  0.3176  0.3176  0.1813
  0.1813  0.5854  0.5854  0.6847  0.6847  0.6751  0.2376  0.5221  0.5221  0.5330
  0.4020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78110.86909113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.31164871
  PAW double counting   =     82087.22978741   -81690.57539390
  entropy T*S    EENTRO =         0.06181764
  eigenvalues    EBANDS =     -5170.82918901
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.21785150 eV

  energy without entropy =     -846.27966914  energy(sigma->0) =     -846.23845738


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




----------------------------------------- Iteration    1(  87)  ---------------------------------------



 eigenvalue-minimisations  :  2328
 total energy-change (2. order) : 0.2363460E-04  (-0.3168191E-05)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6584629 magnetization 

 Broyden mixing:
  rms(total) = 0.14883E-01    rms(broyden)= 0.14883E-01
  rms(prec ) = 0.18049E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0326
  3.1196  2.1696  2.1696  2.5063  2.5063  2.3001  2.3001  1.4892  1.4892  1.8679
  1.8679  1.4073  1.4073  1.5408  1.5408  1.1742  1.1742  0.9527  0.9527  0.1306
  0.1306  0.8800  0.4805  0.4805  0.5661  0.5661  0.3054  0.3054  0.5453  0.5453
  0.6656  0.6265  0.6265  0.5758  0.5758  0.0079  0.3496  0.3496  0.1803  0.1803
  0.1200  0.2389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78110.81540026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.31066667
  PAW double counting   =     82087.91153444   -81691.25710282
  entropy T*S    EENTRO =         0.06163796
  eigenvalues    EBANDS =     -5170.88173264
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.21782786 eV

  energy without entropy =     -846.27946582  energy(sigma->0) =     -846.23837385


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




----------------------------------------- Iteration    1(  88)  ---------------------------------------



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) : 0.1289282E-04  (-0.3654903E-06)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6584531 magnetization 

 Broyden mixing:
  rms(total) = 0.14897E-01    rms(broyden)= 0.14897E-01
  rms(prec ) = 0.18076E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0168
  3.1631  2.5288  2.5288  2.1386  2.1386  2.2366  2.2366  1.4851  1.4851  1.8650
  1.8650  1.5421  1.5421  1.3527  1.3527  1.1986  1.1986  0.9531  0.9531  0.1807
  0.1807  0.8420  0.0309  0.3566  0.3566  0.5171  0.5171  0.5532  0.5532  0.1587
  0.1587  0.3331  0.3331  0.5682  0.5682  0.2115  0.2115  0.2794  0.6298  0.6298
  0.6072  0.4855  0.6954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78110.81615669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.31083671
  PAW double counting   =     82087.93632386   -81691.28190937
  entropy T*S    EENTRO =         0.06169562
  eigenvalues    EBANDS =     -5170.88117388
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.21781497 eV

  energy without entropy =     -846.27951059  energy(sigma->0) =     -846.23838018


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




----------------------------------------- Iteration    1(  89)  ---------------------------------------



 eigenvalue-minimisations  :  2067
 total energy-change (2. order) : 0.2738755E-03  ( 0.2110698E-05)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6583956 magnetization 

 Broyden mixing:
  rms(total) = 0.16726E-01    rms(broyden)= 0.16725E-01
  rms(prec ) = 0.20224E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0356
  3.2641  2.5703  2.5062  2.3237  2.3237  2.0829  2.0829  1.4531  1.4531  1.9701
  1.9701  1.9483  1.3734  1.3734  1.1915  1.1915  1.2332  1.2332  0.9717  0.9717
  0.1476  0.1476  0.1320  0.1320  0.5771  0.5771  0.4632  0.4632  0.7448  0.7448
  0.7177  0.6387  0.6387  0.3460  0.3460  0.4835  0.4835  0.3279  0.3279  0.1619
  0.2376  0.2376  0.5429  0.4591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78110.77070156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.31146076
  PAW double counting   =     82088.28747823   -81691.63260409
  entropy T*S    EENTRO =         0.06340613
  eigenvalues    EBANDS =     -5170.92914936
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.21754109 eV

  energy without entropy =     -846.28094723  energy(sigma->0) =     -846.23867647


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




----------------------------------------- Iteration    1(  90)  ---------------------------------------



 eigenvalue-minimisations  :  3165
 total energy-change (2. order) :-0.3547753E-03  (-0.7042099E-05)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6589583 magnetization 

 Broyden mixing:
  rms(total) = 0.13029E-01    rms(broyden)= 0.13026E-01
  rms(prec ) = 0.16130E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0530
  3.1000  2.4199  2.4199  2.4720  1.6218  1.6218  2.1595  2.1595  2.0423  2.0423
  1.9205  1.4747  1.4747  1.6381  1.0005  1.0005  1.0452  1.0452  0.1820  0.1820
  0.8949  0.8949  0.4467  0.4467  0.3467  0.3467  0.0474  0.0474  0.2648  0.2648
  0.6892  0.6892  0.1830  0.6250  0.6250  0.3177  0.4793  0.4793  0.5045  0.5045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78110.85303377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.30738112
  PAW double counting   =     82087.43596589   -81690.78244333
  entropy T*S    EENTRO =         0.06056414
  eigenvalues    EBANDS =     -5170.83889871
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.21789587 eV

  energy without entropy =     -846.27846001  energy(sigma->0) =     -846.23808392


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




----------------------------------------- Iteration    1(  91)  ---------------------------------------



 eigenvalue-minimisations  :  4281
 total energy-change (2. order) :-0.8555566E-03  (-0.6044952E-05)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6594452 magnetization 

 Broyden mixing:
  rms(total) = 0.95704E-02    rms(broyden)= 0.95512E-02
  rms(prec ) = 0.11813E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0335
  3.1117  2.4190  2.4190  2.4698  2.1273  2.1072  2.1072  1.9890  1.9890  1.5163
  1.5163  1.5336  1.5336  1.6601  1.0385  1.0385  0.9361  0.9361  0.1929  0.1929
  0.4814  0.4814  0.8635  0.8635  0.3494  0.3494  0.0411  0.0411  0.2568  0.2568
  0.7083  0.7083  0.1782  0.6567  0.6084  0.6084  0.5047  0.5047  0.3073  0.3844
  0.3844

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78110.99369800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.30276254
  PAW double counting   =     82086.61229698   -81689.96043962
  entropy T*S    EENTRO =         0.05480114
  eigenvalues    EBANDS =     -5170.68704325
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.21875143 eV

  energy without entropy =     -846.27355256  energy(sigma->0) =     -846.23701847


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




----------------------------------------- Iteration    1(  92)  ---------------------------------------



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) :-0.1051560E-03  (-0.2543696E-04)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6593261 magnetization 

 Broyden mixing:
  rms(total) = 0.10193E-01    rms(broyden)= 0.10192E-01
  rms(prec ) = 0.12445E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0159
  3.1392  2.4031  2.4031  2.4735  2.0345  2.0345  2.1398  2.0516  2.0516  1.5447
  1.5447  1.5303  1.5303  1.6108  1.0404  1.0404  0.9574  0.9574  0.1791  0.1791
  0.4973  0.4973  0.8681  0.7866  0.7866  0.3300  0.3300  0.0840  0.0840  0.1821
  0.1821  0.3842  0.3842  0.6771  0.6771  0.5087  0.5087  0.6152  0.6152  0.1774
  0.3234  0.3234

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78111.00795453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.30324549
  PAW double counting   =     82086.81514962   -81690.16301165
  entropy T*S    EENTRO =         0.05461076
  eigenvalues    EBANDS =     -5170.67346507
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.21885658 eV

  energy without entropy =     -846.27346735  energy(sigma->0) =     -846.23706017


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




----------------------------------------- Iteration    1(  93)  ---------------------------------------



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) : 0.1226732E-04  (-0.9846871E-06)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6592635 magnetization 

 Broyden mixing:
  rms(total) = 0.10142E-01    rms(broyden)= 0.10142E-01
  rms(prec ) = 0.12405E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0411
  3.2836  1.7025  1.7025  2.3425  2.3425  2.4733  1.9886  1.9886  2.1404  2.0461
  2.0461  1.5777  1.5777  1.0999  1.0999  1.4907  0.9816  0.9816  1.0629  1.0629
  0.6000  0.6000  0.1342  0.1342  0.8111  0.8111  0.3519  0.3519  0.5595  0.5595
  0.0824  0.0824  0.2101  0.2101  0.6459  0.6459  0.6712  0.1773  0.5103  0.5103
  0.2825  0.4574  0.3783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78110.96994690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.30353417
  PAW double counting   =     82087.43998549   -81690.78791134
  entropy T*S    EENTRO =         0.05478465
  eigenvalues    EBANDS =     -5170.71185917
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.21884432 eV

  energy without entropy =     -846.27362897  energy(sigma->0) =     -846.23710587


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




----------------------------------------- Iteration    1(  94)  ---------------------------------------



 eigenvalue-minimisations  :  2166
 total energy-change (2. order) :-0.1211602E-03  (-0.5628944E-06)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6591142 magnetization 

 Broyden mixing:
  rms(total) = 0.96757E-02    rms(broyden)= 0.96752E-02
  rms(prec ) = 0.11821E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0658
  3.5681  1.8046  1.8046  2.3307  2.3307  2.4734  2.1496  2.0871  2.0871  1.9590
  1.8575  1.8575  1.6169  1.6169  1.5256  1.0119  1.0119  1.0107  1.0107  0.8393
  0.8393  0.7129  0.7129  0.1440  0.1440  0.8350  0.8350  0.3601  0.3601  0.5041
  0.5041  0.0646  0.0646  0.2225  0.2225  0.1770  0.6595  0.6595  0.3262  0.4873
  0.4873  0.6765  0.4160  0.5280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78110.94454622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.30454593
  PAW double counting   =     82087.78351154   -81691.13125137
  entropy T*S    EENTRO =         0.05408048
  eigenvalues    EBANDS =     -5170.73787462
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.21896548 eV

  energy without entropy =     -846.27304595  energy(sigma->0) =     -846.23699230


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




----------------------------------------- Iteration    1(  95)  ---------------------------------------



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) :-0.2245754E-03  (-0.3436792E-05)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6589347 magnetization 

 Broyden mixing:
  rms(total) = 0.94990E-02    rms(broyden)= 0.94979E-02
  rms(prec ) = 0.11466E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0626
  3.3450  1.6711  1.6711  2.4583  2.3331  2.3331  2.0542  2.0542  2.1845  1.9646
  1.8240  1.8240  1.5071  1.5071  1.3342  0.8894  0.8894  0.9087  0.9087  0.1885
  0.1885  0.6443  0.6443  0.8243  0.7169  0.6559  0.6559  0.5036  0.5036  0.0587
  0.0587  0.1624  0.2907  0.2907  0.3565  0.3565  0.3873  0.3873  0.5186  0.4492

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78110.98727308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.30547035
  PAW double counting   =     82087.86452646   -81691.21166919
  entropy T*S    EENTRO =         0.05280251
  eigenvalues    EBANDS =     -5170.69561588
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.21919005 eV

  energy without entropy =     -846.27199256  energy(sigma->0) =     -846.23679089


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




----------------------------------------- Iteration    1(  96)  ---------------------------------------



 eigenvalue-minimisations  :  3039
 total energy-change (2. order) : 0.2568575E-04  (-0.1790157E-04)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6585250 magnetization 

 Broyden mixing:
  rms(total) = 0.11741E-01    rms(broyden)= 0.11740E-01
  rms(prec ) = 0.13589E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0672
  3.4988  1.6662  1.6662  2.4706  2.3240  2.3240  2.0462  2.0462  2.1636  2.0047
  1.8464  1.8464  1.5884  1.5884  0.8453  0.8453  1.2952  0.2269  0.2269  0.9329
  0.9329  0.6603  0.6603  0.0660  0.0660  0.4886  0.4886  0.3049  0.3049  0.1613
  0.3187  0.3187  0.6683  0.6683  0.7905  0.7905  0.4897  0.4897  0.6241  0.6241
  0.3841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78111.05674679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.30988431
  PAW double counting   =     82086.55373446   -81689.90148693
  entropy T*S    EENTRO =         0.05306649
  eigenvalues    EBANDS =     -5170.63018469
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.21916437 eV

  energy without entropy =     -846.27223086  energy(sigma->0) =     -846.23685320


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




----------------------------------------- Iteration    1(  97)  ---------------------------------------



 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1969293E-03  (-0.9586011E-06)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6587031 magnetization 

 Broyden mixing:
  rms(total) = 0.10277E-01    rms(broyden)= 0.10276E-01
  rms(prec ) = 0.12069E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0834
  3.4872  2.4617  2.4617  1.6130  1.6130  2.1840  2.1840  2.2609  2.1591  2.0330
  1.8981  1.8981  1.6739  1.6739  0.8866  0.8866  1.2285  1.0450  1.0450  0.1941
  0.1941  0.6994  0.6994  0.8435  0.8435  0.4965  0.4965  0.0604  0.0604  0.6846
  0.6846  0.3059  0.3059  0.1601  0.3415  0.3415  0.8214  0.6941  0.4567  0.4567
  0.5944  0.3741

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78111.22631888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.30817046
  PAW double counting   =     82085.78984241   -81689.13769556
  entropy T*S    EENTRO =         0.05191680
  eigenvalues    EBANDS =     -5170.45784531
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.21936129 eV

  energy without entropy =     -846.27127810  energy(sigma->0) =     -846.23666690


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




----------------------------------------- Iteration    1(  98)  ---------------------------------------



 eigenvalue-minimisations  :  3273
 total energy-change (2. order) :-0.1926770E-03  (-0.9095610E-05)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6590166 magnetization 

 Broyden mixing:
  rms(total) = 0.99460E-02    rms(broyden)= 0.99451E-02
  rms(prec ) = 0.11721E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0773
  3.4389  1.6481  1.6481  2.0879  2.0879  2.4939  2.3309  2.3309  2.1179  2.0714
  2.0714  1.9333  1.7850  1.7850  0.8914  0.8914  1.2832  1.0747  1.0747  0.1825
  0.1825  0.9248  0.9248  0.7255  0.7255  0.3456  0.3456  0.0667  0.0667  0.4464
  0.4464  0.1629  0.2303  0.2303  0.8530  0.5386  0.5386  0.6570  0.6570  0.6997
  0.3545  0.4864  0.4864

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78111.34274149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.30568639
  PAW double counting   =     82084.55327417   -81687.90148196
  entropy T*S    EENTRO =         0.05092801
  eigenvalues    EBANDS =     -5170.33778787
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.21955397 eV

  energy without entropy =     -846.27048198  energy(sigma->0) =     -846.23652997


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




----------------------------------------- Iteration    1(  99)  ---------------------------------------



 eigenvalue-minimisations  :  3003
 total energy-change (2. order) :-0.1018177E-03  (-0.5331842E-05)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6588809 magnetization 

 Broyden mixing:
  rms(total) = 0.10440E-01    rms(broyden)= 0.10439E-01
  rms(prec ) = 0.12188E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0603
  3.4363  2.5008  2.1153  2.1153  2.3281  2.3281  1.6574  1.6574  2.0768  2.0768
  2.1145  1.8451  1.7403  1.7403  1.4559  0.8548  0.8548  1.1028  1.1028  0.9423
  0.9423  0.2752  0.2752  0.7382  0.7382  0.8531  0.3174  0.3174  0.5492  0.5492
  0.0115  0.1361  0.1361  0.1439  0.2359  0.2359  0.7002  0.6094  0.6094  0.4277
  0.4277  0.5502  0.4148  0.4148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78111.34706132
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.30544704
  PAW double counting   =     82084.12761891   -81687.47601365
  entropy T*S    EENTRO =         0.05046319
  eigenvalues    EBANDS =     -5170.33267875
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.21965579 eV

  energy without entropy =     -846.27011898  energy(sigma->0) =     -846.23647685


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




----------------------------------------- Iteration    1( 100)  ---------------------------------------



 eigenvalue-minimisations  :  2103
 total energy-change (2. order) :-0.1006476E-04  (-0.1830847E-05)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6589842 magnetization 

 Broyden mixing:
  rms(total) = 0.10693E-01    rms(broyden)= 0.10693E-01
  rms(prec ) = 0.12415E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0430
  2.9774  2.4423  2.4423  2.4491  2.4491  2.1705  2.0687  2.0687  1.4403  1.4403
  1.7220  1.7220  1.5070  1.4011  1.4011  0.2875  0.2875  1.0379  0.9133  0.9133
  0.7025  0.7025  0.6885  0.6885  0.5245  0.5245  0.4076  0.4076  0.5997  0.5997
  0.6190  0.6027  0.2905  0.2905  0.1259  0.1259  0.0885  0.0885  0.2510  0.2510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78111.33506127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.30508752
  PAW double counting   =     82084.19517195   -81687.54346287
  entropy T*S    EENTRO =         0.05043727
  eigenvalues    EBANDS =     -5170.34440723
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.21966585 eV

  energy without entropy =     -846.27010313  energy(sigma->0) =     -846.23647828


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




----------------------------------------- Iteration    1( 101)  ---------------------------------------



 eigenvalue-minimisations  :  2067
 total energy-change (2. order) :-0.9625217E-04  (-0.5464960E-06)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6591199 magnetization 

 Broyden mixing:
  rms(total) = 0.10764E-01    rms(broyden)= 0.10764E-01
  rms(prec ) = 0.12453E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0597
  2.9739  2.3889  2.3889  2.3481  2.3481  2.2772  2.2772  1.4189  1.4189  1.8624
  1.8624  2.0573  1.8816  1.6968  1.1663  1.0931  1.0931  0.9129  0.9129  0.4147
  0.4147  0.7604  0.7604  0.1712  0.1712  0.4903  0.4903  0.3362  0.3362  0.6607
  0.6607  0.5926  0.5926  0.6156  0.1101  0.1101  0.0817  0.3127  0.3127  0.2636
  0.4093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78111.43663570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.30379077
  PAW double counting   =     82083.61939585   -81686.96761324
  entropy T*S    EENTRO =         0.05001352
  eigenvalues    EBANDS =     -5170.24128209
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.21976211 eV

  energy without entropy =     -846.26977563  energy(sigma->0) =     -846.23643328


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




----------------------------------------- Iteration    1( 102)  ---------------------------------------



 eigenvalue-minimisations  :  2157
 total energy-change (2. order) :-0.8222443E-04  (-0.1236380E-05)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6592685 magnetization 

 Broyden mixing:
  rms(total) = 0.10927E-01    rms(broyden)= 0.10927E-01
  rms(prec ) = 0.12606E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0615
  2.9976  2.5122  2.5122  2.3110  2.3110  2.3295  2.3295  2.1131  1.8124  1.8124
  1.8525  1.7213  1.3806  1.3806  1.1787  1.1787  1.1738  1.0922  0.7790  0.7790
  0.2318  0.2318  0.5552  0.5552  0.6872  0.6872  0.1280  0.1280  0.2649  0.2649
  0.0605  0.4683  0.4683  0.3432  0.3432  0.7741  0.7201  0.5858  0.5858  0.2340
  0.2624  0.4463

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78111.46533559
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.30250463
  PAW double counting   =     82083.74583441   -81687.09403494
  entropy T*S    EENTRO =         0.04966358
  eigenvalues    EBANDS =     -5170.21104521
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.21984433 eV

  energy without entropy =     -846.26950791  energy(sigma->0) =     -846.23639886


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




----------------------------------------- Iteration    1( 103)  ---------------------------------------



 eigenvalue-minimisations  :  2058
 total energy-change (2. order) :-0.1438522E-03  (-0.3949500E-06)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6592792 magnetization 

 Broyden mixing:
  rms(total) = 0.11172E-01    rms(broyden)= 0.11172E-01
  rms(prec ) = 0.12809E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0961
  2.5289  2.5289  2.7878  2.4163  2.4163  2.3562  2.3562  2.1002  2.1002  1.9381
  1.9381  1.4342  1.4342  1.8532  1.3037  1.3037  1.0482  1.0482  0.5730  0.5730
  1.0872  1.0584  0.9574  0.0954  0.0954  0.6748  0.6748  0.0069  0.0536  0.2666
  0.2666  0.3059  0.3059  0.6729  0.6729  0.4462  0.4462  0.6879  0.6879  0.2389
  0.2538  0.6358  0.5024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78111.46208099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.30150517
  PAW double counting   =     82083.65964853   -81687.00795943
  entropy T*S    EENTRO =         0.04907504
  eigenvalues    EBANDS =     -5170.21274529
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.21998818 eV

  energy without entropy =     -846.26906322  energy(sigma->0) =     -846.23634653


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




----------------------------------------- Iteration    1( 104)  ---------------------------------------



 eigenvalue-minimisations  :  2679
 total energy-change (2. order) :-0.7190494E-05  (-0.3595415E-05)
 number of electron     560.0000478 magnetization 
 augmentation part       41.6592792 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46080.73539779
  -Hartree energ DENC   =    -78111.46212730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.30149548
  PAW double counting   =     82083.65789485   -81687.00620557
  entropy T*S    EENTRO =         0.04907291
  eigenvalues    EBANDS =     -5170.21269452
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.21999537 eV

  energy without entropy =     -846.26906828  energy(sigma->0) =     -846.23635301


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




 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 -90.0925       2 -90.1827       3 -89.9073       4 -90.0239       5 -89.8084
       6 -90.2007       7 -90.1039       8 -90.0055       9 -90.1352      10 -89.5434
      11 -90.0063      12 -90.1455      13 -90.1919      14 -89.9211      15 -90.2356
      16 -90.1631      17 -90.8049      18 -90.0373      19 -90.0830      20 -90.1722
      21 -90.1033      22 -90.0373      23 -90.0693      24 -90.3950      25 -90.0228
      26 -90.2771      27 -90.1732      28 -90.9056      29 -90.4813      30 -90.2886
      31 -90.3057      32 -75.5603      33 -76.0488      34 -76.0815      35 -75.7237
      36 -76.5678      37 -75.8581      38 -76.0792      39 -75.3821      40 -76.0875
      41 -75.9221      42 -76.0916      43 -75.4320      44 -76.0246      45 -76.0457
      46 -76.0345      47 -76.3575      48 -75.5818      49 -75.7747      50 -76.0402
      51 -75.7217      52 -76.5514      53 -75.9892      54 -76.0922      55 -75.9055
      56 -76.0802      57 -76.0007      58 -76.0775      59 -76.0332      60 -75.9680
      61 -75.9404      62 -76.1815      63 -75.5857      64 -76.2312      65 -76.0698
      66 -76.5622      67 -76.6147      68 -76.1690      69 -76.0445      70 -76.2345
      71 -76.0981      72 -76.0389      73 -76.0772      74 -76.2183      75 -76.0975
      76 -76.3551      77 -76.1269      78 -75.9756      79 -75.6113      80 -75.8539
      81 -76.0371      82 -76.1990      83 -76.6126      84 -75.9906      85 -76.0856
      86 -76.5920      87 -76.0837      88 -76.2331      89 -76.0658      90 -76.1356
      91 -76.0183      92 -75.6704      93 -76.0400      94 -76.0845      95 -75.8816
      96 -75.9863      97 -75.9794      98 -75.9862      99 -75.4248     100 -75.4468
     101 -76.3866     102 -39.0450     103 -40.7957     104 -39.0812     105 -40.7714
     106 -39.0532     107 -40.8324     108 -39.0876     109 -40.8337     110 -39.9898
     111 -40.0442     112 -40.2410     113 -39.8394     114 -39.5783     115 -39.7490
     116 -40.4479     117 -40.1276
 
 
 
 E-fermi :  -2.0519     XC(G=0):  -6.1301     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.0357      2.00000
      2     -21.7184      2.00000
      3     -21.5379      2.00000
      4     -21.4387      2.00000
      5     -21.4265      2.00000
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    249      -3.1189      2.00000
    250      -3.0883      2.00000
    251      -3.0686      2.00000
    252      -3.0604      2.00000
    253      -3.0308      2.00000
    254      -3.0238      2.00000
    255      -3.0115      2.00000
    256      -2.9987      2.00000
    257      -2.9737      2.00000
    258      -2.9560      2.00000
    259      -2.9213      2.00000
    260      -2.9025      2.00000
    261      -2.8635      2.00000
    262      -2.8509      2.00000
    263      -2.8073      2.00000
    264      -2.7796      2.00000
    265      -2.7562      2.00001
    266      -2.7427      2.00001
    267      -2.7268      2.00002
    268      -2.7021      2.00004
    269      -2.6523      2.00018
    270      -2.6314      2.00033
    271      -2.6239      2.00040
    272      -2.6106      2.00057
    273      -2.6000      2.00074
    274      -2.5575      2.00204
    275      -2.5380      2.00314
    276      -2.5073      2.00592
    277      -2.4197      2.02598
    278      -2.3092      2.06983
    279      -2.2031      1.95571
    280      -2.1903      1.91390
    281       3.0789     -0.00000
    282       3.4387      0.00000
    283       3.5285      0.00000
    284       3.6981      0.00000
    285       4.0648      0.00000
    286       4.2298      0.00000
    287       4.4809      0.00000
    288       4.5643      0.00000
    289       4.6296      0.00000
    290       4.7727      0.00000
    291       4.8410      0.00000
    292       4.9170      0.00000
    293       5.1055      0.00000
    294       5.1884      0.00000
    295       5.1949      0.00000
    296       5.2692      0.00000
    297       5.4438      0.00000
    298       5.5461      0.00000
    299       5.5666      0.00000
    300       5.7042      0.00000
    301       5.7440      0.00000
    302       5.7922      0.00000
    303       5.8170      0.00000
    304       5.8684      0.00000
    305       5.9776      0.00000
    306       6.0165      0.00000
    307       6.0419      0.00000
    308       6.1118      0.00000
    309       6.1627      0.00000
    310       6.1797      0.00000
    311       6.2408      0.00000
    312       6.2921      0.00000
    313       6.3285      0.00000
    314       6.4313      0.00000
    315       6.4517      0.00000
    316       6.4878      0.00000
    317       6.5257      0.00000
    318       6.5500      0.00000
    319       6.5835      0.00000
    320       6.5897      0.00000
    321       6.6682      0.00000
    322       6.6950      0.00000
    323       6.7022      0.00000
    324       6.7301      0.00000
    325       6.7651      0.00000
    326       6.7989      0.00000
    327       6.8381      0.00000
    328       6.8427      0.00000
    329       6.8762      0.00000
    330       6.8934      0.00000
    331       6.9265      0.00000
    332       6.9356      0.00000
    333       6.9638      0.00000
    334       6.9738      0.00000
    335       7.0091      0.00000
    336       7.0320      0.00000
    337       7.0612      0.00000
    338       7.0824      0.00000
    339       7.1040      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.0227      2.00000
      2     -21.6247      2.00000
      3     -21.6029      2.00000
      4     -21.5083      2.00000
      5     -21.4461      2.00000
      6     -21.3729      2.00000
      7     -21.3277      2.00000
      8     -21.3169      2.00000
      9     -21.3084      2.00000
     10     -21.2399      2.00000
     11     -21.2155      2.00000
     12     -21.2050      2.00000
     13     -21.1931      2.00000
     14     -21.1848      2.00000
     15     -21.1436      2.00000
     16     -21.0918      2.00000
     17     -20.9529      2.00000
     18     -20.9016      2.00000
     19     -20.8600      2.00000
     20     -20.7678      2.00000
     21     -20.6276      2.00000
     22     -20.6085      2.00000
     23     -20.5086      2.00000
     24     -20.5023      2.00000
     25     -20.4831      2.00000
     26     -20.4720      2.00000
     27     -20.4468      2.00000
     28     -20.4208      2.00000
     29     -20.3538      2.00000
     30     -20.2952      2.00000
     31     -20.2802      2.00000
     32     -20.2602      2.00000
     33     -20.2201      2.00000
     34     -20.1607      2.00000
     35     -20.0742      2.00000
     36     -20.0063      2.00000
     37     -19.9974      2.00000
     38     -19.9665      2.00000
     39     -19.9411      2.00000
     40     -19.9234      2.00000
     41     -19.8696      2.00000
     42     -19.8542      2.00000
     43     -19.8344      2.00000
     44     -19.8073      2.00000
     45     -19.7853      2.00000
     46     -19.7841      2.00000
     47     -19.7698      2.00000
     48     -19.7543      2.00000
     49     -19.7466      2.00000
     50     -19.7385      2.00000
     51     -19.7344      2.00000
     52     -19.7259      2.00000
     53     -19.7121      2.00000
     54     -19.7086      2.00000
     55     -19.7075      2.00000
     56     -19.7024      2.00000
     57     -19.6868      2.00000
     58     -19.6858      2.00000
     59     -19.6816      2.00000
     60     -19.6756      2.00000
     61     -19.6576      2.00000
     62     -19.6234      2.00000
     63     -19.6140      2.00000
     64     -19.5817      2.00000
     65     -19.5517      2.00000
     66     -19.5168      2.00000
     67     -19.4412      2.00000
     68     -19.3748      2.00000
     69     -19.3214      2.00000
     70     -19.1591      2.00000
     71     -11.3135      2.00000
     72     -11.2606      2.00000
     73     -10.9903      2.00000
     74     -10.8957      2.00000
     75     -10.6248      2.00000
     76     -10.4772      2.00000
     77     -10.4663      2.00000
     78     -10.4387      2.00000
     79     -10.4065      2.00000
     80     -10.3932      2.00000
     81     -10.3865      2.00000
     82     -10.3033      2.00000
     83     -10.2586      2.00000
     84     -10.1514      2.00000
     85     -10.0110      2.00000
     86      -9.9874      2.00000
     87      -9.6491      2.00000
     88      -9.5534      2.00000
     89      -9.1968      2.00000
     90      -9.1275      2.00000
     91      -9.1184      2.00000
     92      -9.0920      2.00000
     93      -9.0578      2.00000
     94      -9.0135      2.00000
     95      -8.9718      2.00000
     96      -8.9532      2.00000
     97      -8.8269      2.00000
     98      -8.7322      2.00000
     99      -8.6391      2.00000
    100      -8.5646      2.00000
    101      -8.5304      2.00000
    102      -8.5001      2.00000
    103      -8.4814      2.00000
    104      -8.3723      2.00000
    105      -8.3163      2.00000
    106      -8.2582      2.00000
    107      -8.2271      2.00000
    108      -8.1540      2.00000
    109      -8.0640      2.00000
    110      -8.0122      2.00000
    111      -7.9854      2.00000
    112      -7.9546      2.00000
    113      -7.8942      2.00000
    114      -7.8779      2.00000
    115      -7.8599      2.00000
    116      -7.8084      2.00000
    117      -7.7790      2.00000
    118      -7.7666      2.00000
    119      -7.7119      2.00000
    120      -7.6787      2.00000
    121      -7.6444      2.00000
    122      -7.6149      2.00000
    123      -7.6100      2.00000
    124      -7.5556      2.00000
    125      -7.5265      2.00000
    126      -7.5075      2.00000
    127      -7.4917      2.00000
    128      -7.4776      2.00000
    129      -7.4756      2.00000
    130      -7.4213      2.00000
    131      -7.4104      2.00000
    132      -7.3601      2.00000
    133      -7.3440      2.00000
    134      -7.3190      2.00000
    135      -7.2788      2.00000
    136      -7.1359      2.00000
    137      -7.0723      2.00000
    138      -7.0099      2.00000
    139      -6.7556      2.00000
    140      -6.6738      2.00000
    141      -6.5690      2.00000
    142      -6.1591      2.00000
    143      -5.7994      2.00000
    144      -5.6299      2.00000
    145      -5.5918      2.00000
    146      -5.5814      2.00000
    147      -5.5620      2.00000
    148      -5.4967      2.00000
    149      -5.4660      2.00000
    150      -5.4387      2.00000
    151      -5.4311      2.00000
    152      -5.3962      2.00000
    153      -5.3694      2.00000
    154      -5.3458      2.00000
    155      -5.3370      2.00000
    156      -5.2950      2.00000
    157      -5.2299      2.00000
    158      -5.1971      2.00000
    159      -5.1637      2.00000
    160      -5.1133      2.00000
    161      -5.0968      2.00000
    162      -5.0935      2.00000
    163      -5.0654      2.00000
    164      -5.0579      2.00000
    165      -5.0405      2.00000
    166      -5.0105      2.00000
    167      -4.9972      2.00000
    168      -4.9725      2.00000
    169      -4.9644      2.00000
    170      -4.9335      2.00000
    171      -4.9093      2.00000
    172      -4.8929      2.00000
    173      -4.8858      2.00000
    174      -4.8379      2.00000
    175      -4.8202      2.00000
    176      -4.7994      2.00000
    177      -4.7848      2.00000
    178      -4.7694      2.00000
    179      -4.7461      2.00000
    180      -4.7247      2.00000
    181      -4.6931      2.00000
    182      -4.6622      2.00000
    183      -4.6547      2.00000
    184      -4.6268      2.00000
    185      -4.6089      2.00000
    186      -4.5711      2.00000
    187      -4.5491      2.00000
    188      -4.5237      2.00000
    189      -4.4886      2.00000
    190      -4.4708      2.00000
    191      -4.4357      2.00000
    192      -4.4232      2.00000
    193      -4.4061      2.00000
    194      -4.4017      2.00000
    195      -4.3611      2.00000
    196      -4.3391      2.00000
    197      -4.3200      2.00000
    198      -4.2726      2.00000
    199      -4.2486      2.00000
    200      -4.1866      2.00000
    201      -4.1555      2.00000
    202      -4.1419      2.00000
    203      -4.1181      2.00000
    204      -4.0954      2.00000
    205      -4.0826      2.00000
    206      -4.0578      2.00000
    207      -4.0272      2.00000
    208      -4.0150      2.00000
    209      -4.0009      2.00000
    210      -3.9841      2.00000
    211      -3.9714      2.00000
    212      -3.9436      2.00000
    213      -3.9129      2.00000
    214      -3.8718      2.00000
    215      -3.8683      2.00000
    216      -3.8520      2.00000
    217      -3.8425      2.00000
    218      -3.8061      2.00000
    219      -3.7965      2.00000
    220      -3.7801      2.00000
    221      -3.7419      2.00000
    222      -3.7350      2.00000
    223      -3.7146      2.00000
    224      -3.6864      2.00000
    225      -3.6690      2.00000
    226      -3.6321      2.00000
    227      -3.6040      2.00000
    228      -3.5708      2.00000
    229      -3.5466      2.00000
    230      -3.5196      2.00000
    231      -3.5031      2.00000
    232      -3.4886      2.00000
    233      -3.4514      2.00000
    234      -3.4422      2.00000
    235      -3.4261      2.00000
    236      -3.3736      2.00000
    237      -3.3686      2.00000
    238      -3.3395      2.00000
    239      -3.3013      2.00000
    240      -3.2927      2.00000
    241      -3.2830      2.00000
    242      -3.2443      2.00000
    243      -3.2397      2.00000
    244      -3.2204      2.00000
    245      -3.1972      2.00000
    246      -3.1957      2.00000
    247      -3.1733      2.00000
    248      -3.1584      2.00000
    249      -3.1447      2.00000
    250      -3.1106      2.00000
    251      -3.0994      2.00000
    252      -3.0854      2.00000
    253      -3.0583      2.00000
    254      -3.0467      2.00000
    255      -3.0059      2.00000
    256      -2.9948      2.00000
    257      -2.9771      2.00000
    258      -2.9446      2.00000
    259      -2.9271      2.00000
    260      -2.9051      2.00000
    261      -2.8910      2.00000
    262      -2.8822      2.00000
    263      -2.8126      2.00000
    264      -2.8045      2.00000
    265      -2.7819      2.00000
    266      -2.7204      2.00002
    267      -2.7138      2.00003
    268      -2.7038      2.00004
    269      -2.6957      2.00005
    270      -2.6478      2.00021
    271      -2.6119      2.00055
    272      -2.5982      2.00078
    273      -2.5745      2.00138
    274      -2.5423      2.00286
    275      -2.5158      2.00500
    276      -2.4925      2.00786
    277      -2.4461      2.01754
    278      -2.2667      2.06236
    279      -2.2248      2.00957
    280      -2.1925      1.92189
    281       3.2881      0.00000
    282       3.3634      0.00000
    283       3.5091      0.00000
    284       3.5437      0.00000
    285       4.0873      0.00000
    286       4.2326      0.00000
    287       4.3801      0.00000
    288       4.5762      0.00000
    289       4.6189      0.00000
    290       4.6463      0.00000
    291       4.8773      0.00000
    292       4.9133      0.00000
    293       5.0578      0.00000
    294       5.1225      0.00000
    295       5.2785      0.00000
    296       5.4216      0.00000
    297       5.5241      0.00000
    298       5.5988      0.00000
    299       5.6272      0.00000
    300       5.6663      0.00000
    301       5.7696      0.00000
    302       5.8000      0.00000
    303       5.8152      0.00000
    304       5.8466      0.00000
    305       5.8630      0.00000
    306       5.9578      0.00000
    307       6.0377      0.00000
    308       6.1021      0.00000
    309       6.1856      0.00000
    310       6.2420      0.00000
    311       6.2751      0.00000
    312       6.2994      0.00000
    313       6.3473      0.00000
    314       6.4000      0.00000
    315       6.4205      0.00000
    316       6.4323      0.00000
    317       6.4622      0.00000
    318       6.5462      0.00000
    319       6.5547      0.00000
    320       6.5885      0.00000
    321       6.6368      0.00000
    322       6.6566      0.00000
    323       6.6890      0.00000
    324       6.6960      0.00000
    325       6.7219      0.00000
    326       6.8132      0.00000
    327       6.8249      0.00000
    328       6.8604      0.00000
    329       6.8999      0.00000
    330       6.9408      0.00000
    331       6.9577      0.00000
    332       6.9826      0.00000
    333       6.9954      0.00000
    334       7.0261      0.00000
    335       7.0494      0.00000
    336       7.1028      0.00000
    337       7.1084      0.00000
    338       7.1406      0.00000
    339       7.1469      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.0078      2.00000
      2     -21.5372      2.00000
      3     -21.5065      2.00000
      4     -21.4913      2.00000
      5     -21.4787      2.00000
      6     -21.4625      2.00000
      7     -21.4100      2.00000
      8     -21.3962      2.00000
      9     -21.3701      2.00000
     10     -21.2917      2.00000
     11     -21.2790      2.00000
     12     -21.2257      2.00000
     13     -21.1725      2.00000
     14     -21.1294      2.00000
     15     -21.0589      2.00000
     16     -21.0360      2.00000
     17     -20.9266      2.00000
     18     -20.8856      2.00000
     19     -20.8212      2.00000
     20     -20.7430      2.00000
     21     -20.7361      2.00000
     22     -20.6904      2.00000
     23     -20.6049      2.00000
     24     -20.5453      2.00000
     25     -20.4865      2.00000
     26     -20.4732      2.00000
     27     -20.3721      2.00000
     28     -20.3121      2.00000
     29     -20.2825      2.00000
     30     -20.2586      2.00000
     31     -20.2026      2.00000
     32     -20.1747      2.00000
     33     -20.1180      2.00000
     34     -20.0932      2.00000
     35     -20.0835      2.00000
     36     -20.0602      2.00000
     37     -20.0438      2.00000
     38     -20.0104      2.00000
     39     -20.0019      2.00000
     40     -19.9394      2.00000
     41     -19.8813      2.00000
     42     -19.8662      2.00000
     43     -19.8311      2.00000
     44     -19.8132      2.00000
     45     -19.7868      2.00000
     46     -19.7706      2.00000
     47     -19.7688      2.00000
     48     -19.7614      2.00000
     49     -19.7491      2.00000
     50     -19.7326      2.00000
     51     -19.7294      2.00000
     52     -19.7233      2.00000
     53     -19.7217      2.00000
     54     -19.7146      2.00000
     55     -19.7099      2.00000
     56     -19.7030      2.00000
     57     -19.6977      2.00000
     58     -19.6959      2.00000
     59     -19.6930      2.00000
     60     -19.6800      2.00000
     61     -19.6722      2.00000
     62     -19.6525      2.00000
     63     -19.6439      2.00000
     64     -19.5672      2.00000
     65     -19.5467      2.00000
     66     -19.5184      2.00000
     67     -19.4390      2.00000
     68     -19.3826      2.00000
     69     -19.3267      2.00000
     70     -19.1550      2.00000
     71     -11.0970      2.00000
     72     -11.0216      2.00000
     73     -10.9669      2.00000
     74     -10.9273      2.00000
     75     -10.8712      2.00000
     76     -10.7010      2.00000
     77     -10.6431      2.00000
     78     -10.5856      2.00000
     79     -10.5122      2.00000
     80     -10.4313      2.00000
     81     -10.3060      2.00000
     82     -10.2182      2.00000
     83     -10.1769      2.00000
     84     -10.1275      2.00000
     85      -9.8182      2.00000
     86      -9.7690      2.00000
     87      -9.6873      2.00000
     88      -9.5508      2.00000
     89      -9.3662      2.00000
     90      -9.2774      2.00000
     91      -9.2589      2.00000
     92      -9.0794      2.00000
     93      -8.9866      2.00000
     94      -8.9202      2.00000
     95      -8.8831      2.00000
     96      -8.8253      2.00000
     97      -8.7537      2.00000
     98      -8.6705      2.00000
     99      -8.6263      2.00000
    100      -8.6216      2.00000
    101      -8.5411      2.00000
    102      -8.5187      2.00000
    103      -8.5006      2.00000
    104      -8.4164      2.00000
    105      -8.3798      2.00000
    106      -8.3724      2.00000
    107      -8.2495      2.00000
    108      -8.1895      2.00000
    109      -8.0426      2.00000
    110      -8.0042      2.00000
    111      -7.9926      2.00000
    112      -7.9801      2.00000
    113      -7.8876      2.00000
    114      -7.8496      2.00000
    115      -7.8176      2.00000
    116      -7.8071      2.00000
    117      -7.7238      2.00000
    118      -7.6897      2.00000
    119      -7.6830      2.00000
    120      -7.6572      2.00000
    121      -7.6399      2.00000
    122      -7.6198      2.00000
    123      -7.5916      2.00000
    124      -7.5740      2.00000
    125      -7.5650      2.00000
    126      -7.5360      2.00000
    127      -7.4968      2.00000
    128      -7.4827      2.00000
    129      -7.4626      2.00000
    130      -7.4302      2.00000
    131      -7.4038      2.00000
    132      -7.3726      2.00000
    133      -7.3698      2.00000
    134      -7.3205      2.00000
    135      -7.2768      2.00000
    136      -7.2082      2.00000
    137      -7.0577      2.00000
    138      -7.0418      2.00000
    139      -6.6976      2.00000
    140      -6.6830      2.00000
    141      -6.5606      2.00000
    142      -6.2167      2.00000
    143      -5.7254      2.00000
    144      -5.6483      2.00000
    145      -5.6357      2.00000
    146      -5.6256      2.00000
    147      -5.5169      2.00000
    148      -5.4715      2.00000
    149      -5.4583      2.00000
    150      -5.4184      2.00000
    151      -5.3884      2.00000
    152      -5.3680      2.00000
    153      -5.3493      2.00000
    154      -5.3252      2.00000
    155      -5.3032      2.00000
    156      -5.2906      2.00000
    157      -5.2623      2.00000
    158      -5.1874      2.00000
    159      -5.1770      2.00000
    160      -5.1448      2.00000
    161      -5.1383      2.00000
    162      -5.1037      2.00000
    163      -5.0938      2.00000
    164      -5.0684      2.00000
    165      -5.0432      2.00000
    166      -5.0277      2.00000
    167      -5.0227      2.00000
    168      -4.9872      2.00000
    169      -4.9716      2.00000
    170      -4.9460      2.00000
    171      -4.9064      2.00000
    172      -4.8960      2.00000
    173      -4.8708      2.00000
    174      -4.8566      2.00000
    175      -4.8104      2.00000
    176      -4.8084      2.00000
    177      -4.7717      2.00000
    178      -4.7499      2.00000
    179      -4.7251      2.00000
    180      -4.6952      2.00000
    181      -4.6877      2.00000
    182      -4.6753      2.00000
    183      -4.6558      2.00000
    184      -4.6340      2.00000
    185      -4.6162      2.00000
    186      -4.6049      2.00000
    187      -4.5783      2.00000
    188      -4.5440      2.00000
    189      -4.5371      2.00000
    190      -4.4497      2.00000
    191      -4.4423      2.00000
    192      -4.4382      2.00000
    193      -4.3944      2.00000
    194      -4.3873      2.00000
    195      -4.3241      2.00000
    196      -4.2752      2.00000
    197      -4.2508      2.00000
    198      -4.2105      2.00000
    199      -4.2023      2.00000
    200      -4.1828      2.00000
    201      -4.1515      2.00000
    202      -4.1209      2.00000
    203      -4.0971      2.00000
    204      -4.0729      2.00000
    205      -4.0508      2.00000
    206      -4.0420      2.00000
    207      -4.0213      2.00000
    208      -3.9893      2.00000
    209      -3.9677      2.00000
    210      -3.9613      2.00000
    211      -3.9579      2.00000
    212      -3.9045      2.00000
    213      -3.8965      2.00000
    214      -3.8865      2.00000
    215      -3.8698      2.00000
    216      -3.8573      2.00000
    217      -3.8417      2.00000
    218      -3.8296      2.00000
    219      -3.8018      2.00000
    220      -3.7890      2.00000
    221      -3.7839      2.00000
    222      -3.7665      2.00000
    223      -3.7484      2.00000
    224      -3.7244      2.00000
    225      -3.6996      2.00000
    226      -3.6738      2.00000
    227      -3.6689      2.00000
    228      -3.6204      2.00000
    229      -3.5893      2.00000
    230      -3.5657      2.00000
    231      -3.5324      2.00000
    232      -3.4941      2.00000
    233      -3.4846      2.00000
    234      -3.4608      2.00000
    235      -3.4370      2.00000
    236      -3.4027      2.00000
    237      -3.3675      2.00000
    238      -3.3475      2.00000
    239      -3.3409      2.00000
    240      -3.2996      2.00000
    241      -3.2701      2.00000
    242      -3.2594      2.00000
    243      -3.2385      2.00000
    244      -3.2339      2.00000
    245      -3.1977      2.00000
    246      -3.1710      2.00000
    247      -3.1214      2.00000
    248      -3.1143      2.00000
    249      -3.1099      2.00000
    250      -3.0672      2.00000
    251      -3.0567      2.00000
    252      -3.0489      2.00000
    253      -3.0328      2.00000
    254      -3.0110      2.00000
    255      -2.9977      2.00000
    256      -2.9859      2.00000
    257      -2.9710      2.00000
    258      -2.9498      2.00000
    259      -2.9208      2.00000
    260      -2.9083      2.00000
    261      -2.8728      2.00000
    262      -2.8642      2.00000
    263      -2.8045      2.00000
    264      -2.7635      2.00001
    265      -2.7515      2.00001
    266      -2.7354      2.00001
    267      -2.7034      2.00004
    268      -2.6874      2.00007
    269      -2.6722      2.00010
    270      -2.6539      2.00018
    271      -2.6422      2.00024
    272      -2.6195      2.00045
    273      -2.6042      2.00067
    274      -2.5768      2.00131
    275      -2.5705      2.00151
    276      -2.5520      2.00231
    277      -2.4369      2.02022
    278      -2.3093      2.06983
    279      -2.2225      2.00480
    280      -2.1949      1.92985
    281       3.5304      0.00000
    282       3.5964      0.00000
    283       3.8554      0.00000
    284       3.8973      0.00000
    285       3.9329      0.00000
    286       3.9630      0.00000
    287       4.0372      0.00000
    288       4.3237      0.00000
    289       4.5645      0.00000
    290       4.6129      0.00000
    291       4.7145      0.00000
    292       4.7610      0.00000
    293       4.9855      0.00000
    294       5.0107      0.00000
    295       5.1994      0.00000
    296       5.2729      0.00000
    297       5.3199      0.00000
    298       5.3583      0.00000
    299       5.4420      0.00000
    300       5.5682      0.00000
    301       5.6488      0.00000
    302       5.7900      0.00000
    303       5.9431      0.00000
    304       6.0641      0.00000
    305       6.0785      0.00000
    306       6.1466      0.00000
    307       6.2280      0.00000
    308       6.2382      0.00000
    309       6.3144      0.00000
    310       6.3378      0.00000
    311       6.3536      0.00000
    312       6.4030      0.00000
    313       6.4267      0.00000
    314       6.4782      0.00000
    315       6.5118      0.00000
    316       6.5420      0.00000
    317       6.5872      0.00000
    318       6.6330      0.00000
    319       6.6442      0.00000
    320       6.6704      0.00000
    321       6.6910      0.00000
    322       6.7508      0.00000
    323       6.7598      0.00000
    324       6.7743      0.00000
    325       6.8437      0.00000
    326       6.8536      0.00000
    327       6.8709      0.00000
    328       6.8730      0.00000
    329       6.8999      0.00000
    330       6.9415      0.00000
    331       6.9606      0.00000
    332       6.9730      0.00000
    333       6.9923      0.00000
    334       7.0277      0.00000
    335       7.0503      0.00000
    336       7.1005      0.00000
    337       7.1125      0.00000
    338       7.1312      0.00000
    339       7.1528      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
 19.184  26.771  -0.002  -0.002  -0.001  -0.004  -0.003  -0.002
 26.771  37.362  -0.003  -0.002  -0.001  -0.005  -0.004  -0.003
 -0.002  -0.003   4.279  -0.000   0.000   7.981  -0.000   0.000
 -0.002  -0.002  -0.000   4.279  -0.000  -0.000   7.980  -0.000
 -0.001  -0.001   0.000  -0.000   4.279   0.000  -0.000   7.981
 -0.004  -0.005   7.981  -0.000   0.000  14.894  -0.001   0.000
 -0.003  -0.004  -0.000   7.980  -0.000  -0.001  14.893  -0.001
 -0.002  -0.003   0.000  -0.000   7.981   0.000  -0.001  14.894
 total augmentation occupancy for first ion, spin component:           1
 13.354  -7.076   0.198   0.004   0.071  -0.081  -0.004  -0.031
 -7.076   3.880  -0.116   0.000  -0.040   0.046   0.002   0.018
  0.198  -0.116   5.978   0.057  -0.116  -1.967  -0.015   0.045
  0.004   0.000   0.057   6.437   0.020  -0.015  -2.146  -0.009
  0.071  -0.040  -0.116   0.020   5.971   0.045  -0.009  -1.963
 -0.081   0.046  -1.967  -0.015   0.045   0.667   0.005  -0.017
 -0.004   0.002  -0.015  -2.146  -0.009   0.005   0.735   0.003
 -0.031   0.018   0.045  -0.009  -1.963  -0.017   0.003   0.665


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   483.59719   483.59719   483.59719
  Ewald   57515.40320 57608.96939-69043.82597   -21.04669   318.48182  -185.05998
  Hartree 67661.83501 67376.96830-56928.00962    18.73500   300.52981   -72.43204
  E(xc)   -2610.49547 -2608.53473 -2610.15714     0.86501    -0.09732    -0.35820
  Local  ************************118083.20941    24.11140  -620.26060   215.24623
  n-local  -804.25035  -795.80832  -778.81221   -10.33800    -0.43896    -3.97783
  augment   337.40906   331.02018   328.70322    -0.24540     0.18702     3.01768
  Kinetic 10561.27547 10459.66327 10420.19506    -6.00612     1.32077    44.30515
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -17.8092794    -28.9238246    -45.1000575      6.0751999     -0.2774557      0.7410156
  in kB      -12.8269845    -20.8321427    -32.4829392      4.3756119     -0.1998351      0.5337103
  external PRESSURE =     -22.0473555 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
 -----------------------------------------------------------------------------------------------
   0.424E+01 0.106E+02 0.739E+02   -.381E+01 -.973E+01 -.735E+02   -.444E+00 -.747E+00 -.140E+00   0.992E-02 0.127E-01 0.908E-01
   0.227E+01 0.763E+01 0.232E+03   -.241E+01 -.742E+01 -.231E+03   0.775E-01 -.270E+00 -.426E+00   0.727E-03 0.545E-02 0.703E-01
   0.397E+02 0.524E+02 -.455E+03   -.395E+02 -.536E+02 0.455E+03   -.196E+00 0.114E+01 -.219E+00   0.200E-02 0.455E-01 -.370E-01
   0.216E+01 -.925E+01 0.508E+03   -.250E+01 0.119E+02 -.510E+03   0.318E+00 -.267E+01 0.136E+01   0.116E-01 -.670E-02 -.780E-03
   0.156E+02 -.171E+01 -.761E+02   -.130E+02 0.254E+01 0.767E+02   -.263E+01 -.475E+00 -.103E+01   0.383E-01 0.110E-01 0.109E+00
   0.815E+01 0.258E+00 0.375E+03   -.796E+01 -.938E-01 -.376E+03   -.190E+00 -.153E+00 0.183E+00   0.216E-03 -.375E-03 0.462E-01
   -.117E+02 0.241E+01 -.225E+03   0.559E+01 -.177E+00 0.226E+03   0.626E+01 -.204E+01 -.497E+00   -.455E-01 -.484E-01 0.429E-01
   -.264E+00 0.530E+00 0.752E+02   0.163E+00 -.647E+00 -.749E+02   0.488E-02 -.495E-01 -.667E-01   0.383E-03 -.215E-01 0.101E+00
   -.367E+00 0.580E+01 0.228E+03   0.276E+00 -.543E+01 -.228E+03   0.910E-01 -.359E+00 -.355E+00   -.103E-02 -.573E-02 0.657E-01
   0.145E+02 -.516E+02 -.456E+03   -.170E+02 0.522E+02 0.455E+03   0.220E+01 -.810E+00 -.888E-01   0.140E-02 -.160E-01 0.663E-02
   0.295E+01 -.144E+02 0.510E+03   -.321E+01 0.170E+02 -.511E+03   0.241E+00 -.260E+01 0.151E+01   0.174E-01 -.169E-01 -.791E-03
   0.110E+02 0.306E+01 -.101E+03   -.103E+02 -.338E+01 0.100E+03   -.360E+00 0.180E+00 0.590E+00   0.742E-02 0.203E-02 0.730E-01
   0.663E+01 -.217E+01 0.374E+03   -.655E+01 0.216E+01 -.374E+03   -.830E-01 -.253E-01 0.260E+00   0.133E-03 0.329E-03 0.506E-01
   0.189E+01 0.151E+02 -.271E+03   -.865E+00 -.149E+02 0.272E+03   -.104E+01 -.173E+00 -.100E+01   0.216E-02 0.178E-01 0.564E-01
   -.341E+01 -.195E+01 0.812E+02   0.348E+01 0.153E+01 -.815E+02   -.369E-01 0.390E+00 0.136E+00   -.964E-02 0.761E-02 0.829E-01
   -.641E+01 0.629E+01 0.228E+03   0.643E+01 -.598E+01 -.228E+03   0.641E-01 -.328E+00 0.125E+00   -.184E-02 0.588E-02 0.702E-01
   -.453E+02 0.878E+02 -.486E+03   0.423E+02 -.841E+02 0.483E+03   0.296E+01 -.369E+01 0.223E+01   -.597E-02 0.217E-01 0.196E-01
   -.571E+01 -.445E+01 0.511E+03   0.531E+01 0.721E+01 -.513E+03   0.441E+00 -.277E+01 0.148E+01   -.393E-03 -.513E-02 -.674E-02
   0.272E+01 -.166E+02 -.664E+02   -.338E+01 0.177E+02 0.662E+02   0.377E+00 -.282E+00 -.190E-01   -.193E-01 -.133E-01 0.804E-01
   -.124E+01 0.668E+00 0.381E+03   0.129E+01 -.667E+00 -.381E+03   -.120E-01 0.316E-01 -.443E+00   -.671E-02 -.351E-02 0.437E-01
   -.665E+01 -.223E+02 -.226E+03   0.954E+01 0.222E+02 0.225E+03   -.286E+01 0.966E-01 0.151E+01   0.111E-01 -.352E-02 0.528E-01
   -.277E+01 -.808E+01 0.750E+02   0.259E+01 0.715E+01 -.745E+02   0.121E+00 0.880E+00 -.336E+00   -.804E-02 -.387E-02 0.813E-01
   0.661E-01 0.462E+01 0.233E+03   0.308E+00 -.437E+01 -.233E+03   -.321E+00 -.204E+00 0.134E+00   0.199E-02 -.568E-02 0.700E-01
   -.163E+02 -.760E+02 -.461E+03   0.135E+02 0.777E+02 0.466E+03   0.240E+01 -.169E+01 -.484E+01   -.702E-02 -.293E-01 0.265E-01
   -.646E+01 -.670E+01 0.512E+03   0.593E+01 0.949E+01 -.514E+03   0.574E+00 -.277E+01 0.149E+01   -.545E-03 -.118E-01 -.811E-02
   -.321E+01 0.280E+01 -.103E+03   0.217E+01 -.434E+01 0.102E+03   0.140E+01 0.870E+00 0.234E+01   -.122E-01 0.930E-02 0.766E-01
   -.263E+01 -.642E+01 0.386E+03   0.243E+01 0.605E+01 -.385E+03   0.217E+00 0.376E+00 -.177E+00   -.836E-02 -.274E-02 0.500E-01
   -.225E+02 0.210E+02 -.281E+03   0.197E+02 -.210E+02 0.280E+03   0.269E+01 0.123E-02 0.101E+01   0.238E-02 0.380E-03 0.466E-01
   -.300E+02 0.247E+02 -.545E+03   0.341E+02 -.243E+02 0.542E+03   -.398E+01 -.369E+00 0.285E+01   -.106E-01 0.258E-02 0.103E-01
   -.551E+00 0.638E+02 -.571E+03   -.220E+01 -.625E+02 0.568E+03   0.266E+01 -.898E+00 0.378E+01   -.503E-02 0.262E-01 -.123E-01
   0.441E+02 -.290E+02 -.543E+03   -.377E+02 0.277E+02 0.547E+03   -.428E+01 -.341E+00 -.625E+01   0.612E-01 -.326E-01 0.306E-01
   0.761E+02 -.479E+02 0.903E+03   -.959E+02 0.409E+02 -.928E+03   0.198E+02 0.691E+01 0.254E+02   -.638E-02 0.108E-01 -.951E-01
   0.510E+02 -.265E+02 -.114E+03   -.613E+02 0.387E+02 0.127E+03   0.102E+02 -.122E+02 -.131E+02   0.239E-01 0.313E-01 0.137E+00
   0.108E+03 0.531E+01 0.458E+03   -.132E+03 -.704E+01 -.457E+03   0.240E+02 0.177E+01 -.543E+00   0.150E-02 0.813E-02 0.101E+00
   0.749E+02 0.938E+02 -.344E+03   -.816E+02 -.104E+03 0.324E+03   0.674E+01 0.105E+02 0.194E+02   -.136E-01 0.377E-01 0.874E-01
   -.383E+02 0.794E+02 0.863E+03   0.317E+02 -.108E+03 -.849E+03   0.655E+01 0.291E+02 -.147E+02   0.181E-01 0.116E-01 -.618E-01
   -.634E+02 -.290E+02 0.694E+02   0.818E+02 0.386E+02 -.783E+02   -.185E+02 -.972E+01 0.857E+01   0.160E-01 0.175E-01 0.174E+00
   -.857E+02 0.663E+01 0.448E+03   0.107E+03 -.919E+01 -.447E+03   -.211E+02 0.246E+01 -.343E+00   -.259E-02 -.107E-01 0.970E-01
   0.760E+01 -.195E+02 -.637E+03   0.196E+01 0.613E+01 0.654E+03   -.953E+01 0.132E+02 -.172E+02   -.266E-01 -.520E-01 -.888E-02
   0.169E+02 0.974E+02 0.709E+03   -.205E+02 -.120E+03 -.713E+03   0.372E+01 0.230E+02 0.410E+01   -.246E-02 -.110E-01 0.314E-01
   0.627E+02 -.555E+01 -.981E+02   -.772E+02 0.199E+01 0.823E+02   0.142E+02 0.295E+01 0.170E+02   -.401E-01 -.233E-01 0.146E+00
   0.166E+02 -.937E+02 0.641E+03   -.184E+02 0.115E+03 -.637E+03   0.171E+01 -.212E+02 -.470E+01   0.147E-01 0.541E-02 0.491E-01
   0.436E+02 -.757E+02 -.326E+03   -.492E+02 0.915E+02 0.342E+03   0.559E+01 -.157E+02 -.161E+02   0.247E-01 -.442E-01 0.756E-01
   -.217E+02 0.970E+02 0.160E+03   0.285E+02 -.119E+03 -.150E+03   -.676E+01 0.217E+02 -.928E+01   0.123E-01 0.133E-01 0.133E+00
   0.758E+02 0.881E+02 -.859E+03   -.791E+02 -.717E+02 0.889E+03   0.323E+01 -.164E+02 -.304E+02   0.406E-01 0.294E-01 -.496E-01
   -.257E+02 -.456E+02 0.303E+03   0.322E+02 0.588E+02 -.314E+03   -.658E+01 -.132E+02 0.103E+02   0.707E-02 0.142E-01 0.127E+00
   -.652E+02 0.119E+03 -.928E+03   0.693E+02 -.126E+03 0.950E+03   -.408E+01 0.689E+01 -.222E+02   -.154E-01 0.308E-01 0.613E-02
   0.893E+02 -.471E+02 0.892E+03   -.116E+03 0.427E+02 -.912E+03   0.262E+02 0.448E+01 0.202E+02   -.783E-02 0.722E-03 -.762E-01
   0.721E+02 -.440E+02 -.684E+02   -.876E+02 0.531E+02 0.776E+02   0.153E+02 -.899E+01 -.983E+01   0.415E-01 -.259E-01 0.155E+00
   0.103E+03 -.224E+00 0.456E+03   -.127E+03 -.124E+01 -.455E+03   0.241E+02 0.155E+01 -.720E+00   0.105E-02 -.157E-02 0.976E-01
   -.801E+02 -.107E+01 -.424E+03   0.981E+02 -.136E+02 0.409E+03   -.180E+02 0.150E+02 0.139E+02   -.219E-01 -.121E-01 0.605E-01
   -.463E+02 0.853E+02 0.861E+03   0.405E+02 -.114E+03 -.845E+03   0.584E+01 0.288E+02 -.161E+02   0.229E-01 -.261E-01 -.693E-01
   -.514E+02 -.408E+02 0.607E+02   0.659E+02 0.514E+02 -.716E+02   -.146E+02 -.105E+02 0.107E+02   0.835E-02 -.221E-01 0.136E+00
   -.892E+02 0.379E+01 0.447E+03   0.111E+03 -.551E+01 -.447E+03   -.219E+02 0.164E+01 -.488E+00   -.429E-03 0.467E-02 0.103E+00
   -.685E+02 0.755E+02 -.703E+03   0.886E+02 -.844E+02 0.720E+03   -.201E+02 0.879E+01 -.170E+02   -.257E-01 0.569E-01 0.119E-01
   0.101E+02 0.949E+02 0.694E+03   -.123E+02 -.118E+03 -.696E+03   0.228E+01 0.232E+02 0.219E+01   -.543E-02 -.256E-01 0.329E-01
   0.439E+02 0.263E+02 -.143E+03   -.551E+02 -.300E+02 0.125E+03   0.116E+02 0.387E+01 0.168E+02   -.842E-02 0.239E-01 0.125E+00
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 -----------------------------------------------------------------------------------------------
   -.901E+02 -.851E+02 0.436E+02   0.675E-12 0.327E-12 0.483E-12   0.900E+02 0.854E+02 -.485E+02   0.629E-01 -.211E+00 0.489E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.19571      1.27654      9.04834        -0.003535      0.113145      0.252794
      3.58959      1.21708      7.20073        -0.065536     -0.049777      0.103934
      2.96019      0.86813     14.27191         0.064007      0.040646     -0.008598
      0.92656      3.88259      3.51145        -0.011974     -0.030973      0.118019
      0.85831      3.73111     10.84176        -0.031776      0.367777     -0.357472
      3.37277      3.62283      5.36114         0.000193      0.010271      0.080173
      3.32856      3.41808     12.59813         0.052261      0.149343      0.209876
      1.20356      6.15965      8.95365        -0.096610     -0.188094      0.350688
      3.64701      6.09212      7.18926        -0.001580      0.001757      0.204927
      3.11563      5.83386     14.43278        -0.367914     -0.261602     -0.467933
      1.05408      8.74028      3.43899        -0.000584      0.010299      0.116434
      0.80825      8.54511     10.86511         0.307653     -0.132253      0.061617
      3.45220      8.50379      5.35799        -0.010775     -0.031597      0.075196
      3.32063      8.18568     12.62702        -0.013216      0.073195      0.026751
      6.03615      1.69686      9.06506         0.023606     -0.025403     -0.038885
      8.42030      0.97298      7.22532         0.081559     -0.007158      0.070656
      7.92213      1.18984     14.44828        -0.112995     -0.014893      0.037646
      5.76205      3.60490      3.48479         0.045759     -0.017113      0.151790
      5.79472      4.14746     10.80471        -0.303281      0.796599     -0.117176
      8.20043      3.39586      5.38124         0.030466      0.028789      0.078511
      8.11480      3.44513     12.56160         0.042861      0.009097      0.020102
      6.10805      6.62384      9.02796        -0.070437     -0.059709      0.270183
      8.48264      5.90085      7.15209         0.055295      0.037333      0.180820
      7.93552      6.39191     15.28841        -0.474471     -0.039127      0.122079
      5.83325      8.48218      3.46283         0.038929      0.005749      0.156440
      5.69748      9.02149     10.85720         0.355079     -0.662287      0.699896
      8.29882      8.29484      5.30974         0.007516      0.001396      0.066325
      8.14660      8.34504     12.77069        -0.035911     -0.043085      0.081908
      9.39685      3.78408     15.24279         0.085436      0.007826     -0.007739
      5.30306      2.12569     15.29172        -0.098598      0.451118      0.191543
      5.85287      4.87591     16.88824         2.165868     -1.656513     -1.744000
      0.64439      0.17696      2.42622        -0.006206      0.001120     -0.023913
      0.74100      0.30869     10.27768        -0.125176      0.030853     -0.144666
      2.88448      2.37469      6.29324        -0.001551      0.049142     -0.047579
      2.97880      1.83448     12.94827        -0.001694      0.138138      0.018434
      1.45151      2.64674      2.52576         0.008061      0.023596     -0.042315
      1.46876      2.72366      9.72716        -0.034237     -0.190116     -0.171740
      4.02164      4.79926      6.28100         0.017047     -0.113882     -0.085757
      3.46264      4.31829     13.97246         0.011802     -0.201993     -0.162703
      4.47974      3.03892      4.31776         0.059041     -0.016269     -0.069645
      4.31661      3.68215     11.26569        -0.467533     -0.638861      1.399278
      2.11706      4.27240      4.55941        -0.072541      0.021795     -0.061879
      1.88281      3.95975     12.04762        -0.033414      0.020470      0.015061
      2.55190      0.71329      8.35220         0.064269     -0.007476     -0.099477
      1.47167      0.72214     14.92504        -0.026486     -0.003883      0.017154
      0.08341      1.43866      7.87971        -0.074045      0.012439     -0.115786
      8.73196      2.25375     15.41164        -0.009322      0.014464      0.038893
      0.44175      5.09899      2.57529        -0.004296      0.008889     -0.022915
      0.63773      5.16482     10.10864        -0.230151      0.166336     -0.448584
      2.95125      7.26048      6.28911        -0.017120      0.088260     -0.089290
      3.65893      6.70060     13.15976         0.081581      0.283555     -0.178280
      1.56248      7.45987      2.50371         0.006855     -0.019483     -0.038608
      1.35048      7.61258      9.66019        -0.029927      0.074264     -0.040719
      4.05657      9.69745      6.29069         0.019646     -0.070806     -0.062255
      3.63413      9.19320     13.86753        -0.019890     -0.065255     -0.056866
      4.59099      7.91576      4.35308         0.054707      0.006250     -0.052381
      4.23281      8.50859     11.33557         0.381828      0.160783     -0.408857
      2.22236      9.13945      4.50719        -0.059640      0.021389     -0.057881
      1.77391      8.44725     12.17480        -0.005855     -0.027115     -0.014896
      2.64685      5.65476      8.40204         0.082970      0.028696     -0.142545
      0.22681      6.28753      7.66557        -0.047734      0.053807     -0.141941
      9.07336      5.29585     15.87896        -0.251282      0.008436      0.023035
      5.38392      9.65427      2.45359         0.014382     -0.007266     -0.039265
      5.55520      0.81078     10.34841         0.097433     -0.031871      0.162341
      7.91224      1.92803      6.01403        -0.028793      0.061287     -0.041432
      7.62170      1.94968     13.02210         0.001829      0.032060     -0.008845
      6.28554      2.33641      2.54176        -0.009223      0.007284     -0.040980
      6.36658      3.19261      9.61539         0.077219     -0.101647      0.087738
      8.51294      4.36385      6.64820        -0.010468     -0.126855     -0.118574
      8.93085      4.18701     13.73142        -0.039844      0.008398      0.026580
      9.44878      3.23774      4.36018         0.095372     -0.019131     -0.077282
      9.16950      3.21020     11.41731         1.184722     -0.303010     -1.850277
      6.92645      3.97821      4.56292        -0.086865      0.019351     -0.066585
      6.83088      4.25683     12.05371        -0.020779      0.031875     -0.003335
      7.34095      0.97883      8.43504        -0.052793      0.015973     -0.006429
      6.50689      0.94098     15.26039        -0.128515      0.317869      0.109113
      4.89956      1.84076      7.92183         0.022448      0.000554     -0.006329
      3.84106      1.43946     15.53265         0.209517      0.105200      0.067508
      5.34721      4.79373      2.48188        -0.004413      0.018678     -0.066043
      5.67529      5.67096     10.26805        -0.162556      0.097295     -0.405527
      7.99725      6.80777      5.89551        -0.034650      0.072786     -0.077904
      8.06186      7.00286     13.73606        -0.085375     -0.089686      0.174070
      6.32564      7.19929      2.52386         0.006838     -0.002401     -0.042726
      6.26555      8.12359      9.63228        -0.000757      0.073929     -0.151031
      8.61515      9.23336      6.60173         0.008740     -0.071569     -0.070502
      8.63027      9.53596     13.90298        -0.021163      0.004419      0.007799
      9.54610      8.16156      4.28925         0.100224     -0.014998     -0.064569
      9.07397      8.10290     11.39116        -0.738035      0.251210      1.716194
      7.02883      8.89158      4.49465        -0.098768      0.047737     -0.084939
      6.70893      8.84990     12.16504        -0.020165      0.016881     -0.003148
      7.51065      6.08997      8.43386         0.015888     -0.019728     -0.093528
      6.49545      5.59631     15.49061         0.015468      0.340309      0.757672
      5.01577      6.66898      7.83504        -0.042242      0.012951     -0.131689
      3.88528      6.03798     15.85455         0.329786      0.076697      0.473752
      5.46780      3.33199     16.37238        -0.475927      0.161287     -0.044917
      5.29680      2.67581     13.72975         0.002583     -0.011803      0.115749
      8.09836      7.61582     16.38193        -0.007344     -0.076515     -0.042092
      1.18046      3.55931     15.75162        -0.060375     -0.003273     -0.000425
      1.57217      6.32291     14.59872        -0.141180      0.088132      0.041951
      7.14827      4.38105     17.85210         0.184684      0.265600      0.114040
      4.95745      5.68022     17.96308        -0.823904      0.609447      1.402968
      0.95210      1.12076      2.52247        -0.000010     -0.024452     -0.001204
      1.89314      2.93082      1.70904         0.005505     -0.017315      0.018164
      0.88183      5.99330      2.57623         0.004762     -0.003734      0.006526
      1.99364      7.70856      1.66965        -0.002179     -0.010260      0.034506
      5.71907      0.84666      2.54068         0.003532     -0.017645     -0.015581
      6.66177      2.60193      1.68657         0.004084     -0.012746      0.020657
      5.72170      5.71592      2.54705         0.012906      0.008688      0.006528
      6.71525      7.45201      1.67072         0.009072     -0.015524      0.029887
      5.98562      2.25251     13.16847        -0.066079     -0.011662      0.066711
      0.79372      0.16639     14.49288        -0.027971     -0.015862     -0.012111
      7.49620      8.37454     16.28817         0.034182     -0.027230     -0.013925
      1.43051      2.61106     15.77540        -0.001300      0.021150     -0.020655
      1.07830      6.00392     15.37698        -0.092242      0.034012     -0.003669
      7.90674      4.97924     17.98533        -0.188573     -0.014297     -0.101831
      5.21054      5.58258     18.91136         0.054319     -0.086261     -0.804202
      3.59960      6.60846     16.60147         0.049992     -0.406615     -0.645788
 -----------------------------------------------------------------------------------
    total drift:                               -0.004188      0.004920      0.052882


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -846.2199953733 eV

  energy  without entropy=     -846.2690682819  energy(sigma->0) =     -846.23635301
 


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




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



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   0.986   0.503   2.120
    4        0.627   0.983   0.503   2.113
    5        0.623   0.994   0.528   2.145
    6        0.619   0.975   0.509   2.103
    7        0.603   0.915   0.461   1.979
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.630   0.992   0.509   2.131
   11        0.627   0.983   0.505   2.115
   12        0.620   0.983   0.517   2.120
   13        0.619   0.975   0.508   2.102
   14        0.626   0.994   0.522   2.142
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.620   0.950   0.474   2.045
   18        0.629   0.982   0.501   2.112
   19        0.623   0.988   0.520   2.132
   20        0.617   0.981   0.520   2.118
   21        0.637   1.034   0.560   2.231
   22        0.619   0.989   0.526   2.134
   23        0.621   0.989   0.524   2.133
   24        0.615   0.918   0.443   1.976
   25        0.629   0.983   0.501   2.112
   26        0.615   0.966   0.502   2.083
   27        0.617   0.981   0.518   2.116
   28        0.599   0.893   0.434   1.926
   29        0.622   0.950   0.468   2.040
   30        0.620   0.951   0.473   2.043
   31        0.608   0.909   0.441   1.958
   32        1.239   2.975   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   2.971   0.006   4.213
   36        1.238   2.973   0.010   4.221
   37        1.234   3.000   0.006   4.240
   38        1.233   2.996   0.005   4.234
   39        1.234   2.995   0.006   4.235
   40        1.235   2.990   0.006   4.231
   41        1.235   2.974   0.005   4.213
   42        1.234   2.991   0.005   4.231
   43        1.236   3.004   0.006   4.246
   44        1.235   2.991   0.006   4.232
   45        1.239   2.971   0.010   4.219
   46        1.230   3.005   0.005   4.240
   47        1.236   2.960   0.006   4.202
   48        1.239   2.973   0.009   4.221
   49        1.232   2.999   0.005   4.236
   50        1.235   2.988   0.006   4.228
   51        1.239   2.991   0.006   4.236
   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   2.986   0.007   4.234
   56        1.235   2.991   0.006   4.231
   57        1.232   3.004   0.005   4.242
   58        1.234   2.993   0.005   4.231
   59        1.233   2.995   0.005   4.233
   60        1.236   2.989   0.006   4.231
   61        1.233   3.001   0.005   4.240
   62        1.242   2.947   0.006   4.195
   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   2.989   0.006   4.231
   69        1.233   3.001   0.005   4.240
   70        1.242   2.997   0.007   4.246
   71        1.230   3.006   0.005   4.240
   72        1.233   3.023   0.006   4.261
   73        1.232   2.996   0.005   4.234
   74        1.238   3.000   0.006   4.244
   75        1.232   3.005   0.005   4.242
   76        1.242   2.944   0.007   4.192
   77        1.231   3.005   0.005   4.241
   78        1.242   2.970   0.007   4.220
   79        1.239   2.974   0.009   4.222
   80        1.234   3.001   0.006   4.240
   81        1.235   2.994   0.006   4.235
   82        1.228   2.963   0.004   4.195
   83        1.238   2.973   0.010   4.221
   84        1.233   2.999   0.006   4.238
   85        1.232   2.999   0.005   4.236
   86        1.234   2.949   0.005   4.188
   87        1.229   3.010   0.004   4.243
   88        1.238   2.960   0.006   4.203
   89        1.233   2.995   0.005   4.233
   90        1.229   2.980   0.004   4.214
   91        1.231   3.008   0.005   4.244
   92        1.240   2.942   0.006   4.189
   93        1.231   3.007   0.005   4.243
   94        1.236   2.981   0.009   4.226
   95        1.226   2.981   0.004   4.211
   96        1.246   2.975   0.010   4.232
   97        1.244   2.950   0.011   4.204
   98        1.246   2.954   0.011   4.212
   99        1.243   2.969   0.011   4.223
  100        1.246   2.935   0.010   4.190
  101        1.244   2.960   0.011   4.215
  102        0.138   0.006   0.000   0.145
  103        0.153   0.006   0.000   0.159
  104        0.138   0.006   0.000   0.145
  105        0.153   0.006   0.000   0.159
  106        0.138   0.006   0.000   0.145
  107        0.153   0.006   0.000   0.159
  108        0.138   0.006   0.000   0.145
  109        0.153   0.006   0.000   0.159
  110        0.147   0.006   0.000   0.154
  111        0.148   0.006   0.000   0.154
  112        0.152   0.006   0.000   0.158
  113        0.148   0.006   0.000   0.154
  114        0.150   0.006   0.000   0.157
  115        0.153   0.006   0.000   0.159
  116        0.148   0.005   0.000   0.154
  117        0.147   0.005   0.000   0.153
--------------------------------------------------
tot         108.10  239.15   16.03  363.28
 

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

   base      :      30000. kBytes
   nonlr-proj:      12075. kBytes
   fftplans  :      26030. kBytes
   grid      :      58576. kBytes
   one-center:        359. kBytes
   wavefun   :     299101. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1309.261
                            User time (sec):      989.845
                          System time (sec):      319.416
                         Elapsed time (sec):     1310.933
  
                   Maximum memory used (kb):      961808.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       492297
                          Major page faults:            0
                 Voluntary context switches:        58379