./iterations/neb0_image05_iter48_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  11:56:39
 running on    3 total cores
 distrk:  each k-point on    3 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    3 groups


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


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

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

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

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

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

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

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

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


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


 ion  position               nearest neighbor table
   1  0.125  0.129  0.386-  46 1.62  37 1.62  44 1.63  33 1.63
   2  0.371  0.123  0.307-  77 1.62  54 1.63  44 1.63  34 1.63
   3  0.302  0.088  0.609-  55 1.62  45 1.63  35 1.64  78 1.64
   4  0.098  0.397  0.150-  48 1.61  71 1.62  42 1.63  36 1.67
   5  0.091  0.381  0.463-  43 1.59  37 1.62  49 1.63  72 1.63
   6  0.349  0.370  0.229-  42 1.63  38 1.63  40 1.63  34 1.63
   7  0.343  0.347  0.536-  39 1.63  43 1.64  35 1.66  41 1.66
   8  0.126  0.631  0.382-  61 1.62  53 1.62  60 1.63  49 1.63
   9  0.377  0.624  0.307-  93 1.62  38 1.62  50 1.63  60 1.63
  10  0.332  0.590  0.617-  39 1.61  94 1.63  99 1.64  51 1.64
  11  0.111  0.895  0.147-  32 1.61  87 1.62  58 1.63  52 1.67
  12  0.086  0.875  0.464-  53 1.62  33 1.62  88 1.63  59 1.63
  13  0.357  0.871  0.228-  58 1.62  56 1.63  54 1.63  50 1.63
  14  0.344  0.839  0.539-  51 1.62  57 1.62  55 1.63  59 1.63
  15  0.622  0.173  0.387-  75 1.62  77 1.62  68 1.63  64 1.63
  16  0.867  0.098  0.308-  46 1.62  75 1.62  85 1.62  65 1.62
  17  0.812  0.124  0.617-  66 1.64  47 1.65  76 1.65  86 1.66
  18  0.594  0.368  0.149-  79 1.61  73 1.63  40 1.63  67 1.67
  19  0.597  0.424  0.461-  41 1.62  80 1.62  74 1.63  68 1.63
  20  0.844  0.347  0.229-  71 1.62  73 1.62  65 1.62  69 1.62
  21  0.836  0.354  0.536-  72 1.57  74 1.60  70 1.61  66 1.64
  22  0.630  0.678  0.385-  91 1.61  93 1.62  80 1.62  84 1.62
  23  0.873  0.604  0.305-  69 1.62  91 1.62  61 1.62  81 1.62
  24  0.815  0.657  0.652-  92 1.63  97 1.65  82 1.67  62 1.69
  25  0.601  0.869  0.148-  63 1.61  56 1.63  89 1.63  83 1.66
  26  0.587  0.924  0.463-  84 1.62  64 1.62  57 1.62  90 1.66
  27  0.854  0.850  0.226-  87 1.62  89 1.62  81 1.63  85 1.63
  28  0.839  0.857  0.545-  90 1.64  82 1.65  88 1.68  86 1.72
  29  0.964  0.387  0.651-  98 1.62  70 1.63  62 1.67  47 1.67
  30  0.539  0.222  0.650-  95 1.61  78 1.63  96 1.66  76 1.68
  31  0.566  0.515  0.707-  95 1.65  92 1.68 100 1.70  94 1.76 101 2.03
  32  0.069  0.017  0.103- 102 1.00  11 1.61
  33  0.079  0.030  0.438-  12 1.62   1 1.63
  34  0.299  0.242  0.268-   2 1.63   6 1.63
  35  0.302  0.186  0.552-   3 1.64   7 1.66
  36  0.152  0.270  0.108- 103 0.97   4 1.67
  37  0.153  0.278  0.415-   1 1.62   5 1.62
  38  0.415  0.491  0.268-   9 1.62   6 1.63
  39  0.357  0.436  0.595-  10 1.61   7 1.63
  40  0.462  0.310  0.184-   6 1.63  18 1.63
  41  0.446  0.376  0.481-  19 1.62   7 1.66
  42  0.220  0.437  0.194-   6 1.63   4 1.63
  43  0.196  0.407  0.514-   5 1.59   7 1.64
  44  0.265  0.072  0.356-   1 1.63   2 1.63
  45  0.151  0.072  0.637- 111 0.98   3 1.63
  46  0.011  0.146  0.336-  16 1.62   1 1.62
  47  0.896  0.231  0.659-  17 1.65  29 1.67
  48  0.048  0.522  0.110- 104 1.00   4 1.61
  49  0.068  0.528  0.431-   5 1.63   8 1.63
  50  0.306  0.744  0.268-   9 1.63  13 1.63
  51  0.382  0.689  0.564-  14 1.62  10 1.64
  52  0.163  0.764  0.107- 105 0.97  11 1.67
  53  0.141  0.780  0.412-  12 1.62   8 1.62
  54  0.419  0.994  0.268-   2 1.63  13 1.63
  55  0.375  0.945  0.591-   3 1.62  14 1.63
  56  0.474  0.811  0.186-  13 1.63  25 1.63
  57  0.437  0.872  0.484-  14 1.62  26 1.62
  58  0.231  0.936  0.192-  13 1.62  11 1.63
  59  0.185  0.863  0.520-  14 1.63  12 1.63
  60  0.274  0.579  0.358-   8 1.63   9 1.63
  61  0.026  0.644  0.327-  23 1.62   8 1.62
  62  0.922  0.538  0.679-  29 1.67  24 1.69
  63  0.555  0.989  0.105- 106 1.00  25 1.61
  64  0.573  0.082  0.442-  26 1.62  15 1.63
  65  0.815  0.196  0.256-  16 1.62  20 1.62
  66  0.784  0.201  0.556-  17 1.64  21 1.64
  67  0.648  0.238  0.108- 107 0.97  18 1.67
  68  0.656  0.326  0.410-  15 1.63  19 1.63
  69  0.876  0.446  0.284-  23 1.62  20 1.62
  70  0.921  0.429  0.586-  21 1.61  29 1.63
  71  0.972  0.331  0.186-  20 1.62   4 1.62
  72  0.944  0.328  0.487-  21 1.57   5 1.63
  73  0.714  0.407  0.195-  20 1.62  18 1.63
  74  0.704  0.436  0.514-  21 1.60  19 1.63
  75  0.756  0.099  0.360-  15 1.62  16 1.62
  76  0.666  0.106  0.652-  17 1.65  30 1.68
  77  0.506  0.187  0.338-  15 1.62   2 1.62
  78  0.392  0.148  0.662-  30 1.63   3 1.64
  79  0.552  0.490  0.106- 108 1.00  18 1.61
  80  0.585  0.580  0.438-  19 1.62  22 1.62
  81  0.823  0.697  0.251-  23 1.62  27 1.63
  82  0.835  0.718  0.586-  28 1.65  24 1.67
  83  0.652  0.737  0.108- 109 0.97  25 1.66
  84  0.646  0.832  0.411-  26 1.62  22 1.62
  85  0.887  0.946  0.282-  16 1.62  27 1.63
  86  0.883  0.979  0.594-  17 1.66  28 1.72
  87  0.982  0.836  0.183-  27 1.62  11 1.62
  88  0.934  0.830  0.486-  12 1.63  28 1.68
  89  0.724  0.911  0.192-  27 1.62  25 1.63
  90  0.691  0.907  0.519-  28 1.64  26 1.66
  91  0.774  0.623  0.360-  22 1.61  23 1.62
  92  0.666  0.584  0.656-  24 1.63  31 1.68
  93  0.517  0.683  0.334-  22 1.62   9 1.62
  94  0.422  0.595  0.676-  10 1.63  31 1.76
  95  0.549  0.350  0.694-  30 1.61  31 1.65
  96  0.541  0.271  0.582- 110 0.98  30 1.66
  97  0.831  0.781  0.700- 112 0.97  24 1.65
  98  0.121  0.366  0.673- 113 0.98  29 1.62
  99  0.178  0.648  0.631- 114 0.97  10 1.64
 100  0.669  0.508  0.766- 115 0.97  31 1.70
 101  0.445  0.586  0.771- 116 0.96 117 1.02  31 2.03
 102  0.100  0.113  0.107-  32 1.00
 103  0.197  0.299  0.073-  36 0.97
 104  0.093  0.613  0.110-  48 1.00
 105  0.207  0.790  0.071-  52 0.97
 106  0.590  0.085  0.108-  63 1.00
 107  0.686  0.265  0.072-  67 0.97
 108  0.590  0.585  0.109-  79 1.00
 109  0.692  0.763  0.071-  83 0.97
 110  0.614  0.226  0.560-  96 0.98
 111  0.081  0.015  0.619-  45 0.98
 112  0.769  0.858  0.695-  97 0.97
 113  0.148  0.270  0.674-  98 0.98
 114  0.121  0.613  0.661-  99 0.97
 115  0.765  0.531  0.761- 100 0.97
 116  0.495  0.633  0.800- 101 0.96
 117  0.410  0.651  0.740- 101 1.02
 
  LATTYP: Found a simple tetragonal cell.
 ALAT       =     9.7443200000
 C/A-ratio  =     2.4042395980
  
  Lattice vectors:
  
 A1 = (   9.7443200000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   9.7443200000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  23.4276800000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

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


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


The constrained configuration has the point symmetry C_1 .


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


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

                                     Primitive cell                                     

  volume of cell :    2224.4997

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

  length of vectors
     9.744320000  9.744320000 23.427680000     0.102623888  0.102623888  0.042684551

  position of ions in fractional coordinates (direct lattice)
     0.125458640  0.129440610  0.386015120
     0.371127790  0.123339160  0.307150860
     0.302261340  0.087799890  0.608922370
     0.097837850  0.396884080  0.149675610
     0.090833690  0.381338180  0.462566510
     0.348877110  0.370226080  0.228628800
     0.343399640  0.346867660  0.536022350
     0.126263950  0.630565070  0.381973250
     0.377020630  0.623635060  0.306661370
     0.332494050  0.589966750  0.617320000
     0.110924510  0.895398760  0.146582620
     0.085695800  0.875370290  0.463563250
     0.357028540  0.871129810  0.228494140
     0.344197630  0.838789380  0.539242290
     0.622203930  0.172576020  0.386729050
     0.866874770  0.098288940  0.308200490
     0.811926150  0.123606440  0.617233750
     0.594074430  0.368386390  0.148537670
     0.597427490  0.424065810  0.460984870
     0.844310140  0.346934370  0.229486500
     0.835965060  0.353675340  0.535967500
     0.629582630  0.678201850  0.385145050
     0.873272220  0.604005720  0.305074550
     0.815182220  0.657232930  0.651854870
     0.601381020  0.868912000  0.147600060
     0.587447680  0.924258020  0.463225340
     0.854407730  0.849685990  0.226434890
     0.838744970  0.856536370  0.544854150
     0.964444650  0.387219740  0.650697130
     0.538928020  0.222131520  0.650153930
     0.566450440  0.515263520  0.706708610
     0.068880470  0.016597420  0.103352750
     0.078795040  0.030116140  0.438489050
     0.298766660  0.242137380  0.268415090
     0.301549770  0.186347250  0.552229060
     0.151710360  0.270056660  0.107601940
     0.153480100  0.277950270  0.414990090
     0.415466680  0.490956790  0.267892510
     0.356717740  0.435603650  0.594549360
     0.462478430  0.310303500  0.184092420
     0.445737650  0.376314110  0.480661710
     0.220011690  0.436887430  0.194407420
     0.195948320  0.406767440  0.513554570
     0.264636230  0.071637870  0.356300840
     0.150580150  0.071738010  0.637038400
     0.011309780  0.146078830  0.336132900
     0.896014440  0.231266830  0.658630400
     0.048084850  0.521716000  0.109715960
     0.068196260  0.528471950  0.431273550
     0.305619540  0.743536570  0.268238630
     0.381981160  0.688983350  0.564420300
     0.163098530  0.763997970  0.106660480
     0.141341520  0.779670260  0.412131620
     0.419051070  0.993628100  0.268306190
     0.374967710  0.944605030  0.591430710
     0.473896150  0.810783380  0.185600020
     0.437137360  0.871621810  0.483644420
     0.230817350  0.936363140  0.192178080
     0.185022210  0.862548500  0.519543710
     0.274380060  0.578750610  0.358428320
     0.026026410  0.643688400  0.326992240
     0.922200340  0.537803800  0.679464920
     0.555269620  0.989196100  0.104521440
     0.572846940  0.081643320  0.441507980
     0.814734990  0.196299270  0.256496980
     0.783536660  0.201009220  0.556179840
     0.647796590  0.238209030  0.108284560
     0.656113790  0.326076100  0.410219240
     0.876381810  0.446273250  0.283566260
     0.920917260  0.429038710  0.585863290
     0.972420920  0.330706880  0.185903040
     0.943760340  0.327880310  0.487133410
     0.713569880  0.406696550  0.194557140
     0.703749600  0.436459710  0.514363980
     0.756106810  0.098888730  0.359836870
     0.666226170  0.105919330  0.652453020
     0.505562790  0.187344010  0.337930610
     0.392373390  0.148256660  0.662468080
     0.551502030  0.490389150  0.105728730
     0.585170850  0.580413760  0.438077880
     0.823459700  0.697077910  0.251438030
     0.834824340  0.718453610  0.585874720
     0.651912480  0.737256710  0.107520710
     0.645745510  0.832111690  0.410940420
     0.886870190  0.946000990  0.281582690
     0.883264250  0.979210060  0.594423370
     0.982408670  0.836009010  0.182875660
     0.933956330  0.829988440  0.486017190
     0.724076780  0.910925840  0.191642820
     0.690799700  0.906952900  0.519172850
     0.773522520  0.623413830  0.359786520
     0.665615830  0.583795090  0.655702520
     0.517488120  0.682834440  0.334225970
     0.421652930  0.595335330  0.676263300
     0.549324180  0.349921340  0.693571220
     0.540697020  0.270637190  0.582408750
     0.831329210  0.780891170  0.699562190
     0.120666430  0.366431450  0.673000090
     0.177934720  0.648070200  0.630664240
     0.669009250  0.508339210  0.765523310
     0.444786720  0.586285120  0.770608540
     0.100458740  0.113454070  0.107461230
     0.197031780  0.299209550  0.072740640
     0.093246940  0.613493230  0.109756190
     0.207345730  0.789519700  0.071059290
     0.589663470  0.085324850  0.108238540
     0.686406930  0.265457860  0.071781510
     0.589933780  0.585027150  0.108510550
     0.691895640  0.763191920  0.071104820
     0.614283830  0.226488330  0.560260080
     0.080728550  0.014748030  0.618942310
     0.769246710  0.858229900  0.694919270
     0.148356380  0.269898260  0.674333410
     0.120953440  0.612774880  0.661354760
     0.765291880  0.530691210  0.760914800
     0.495473970  0.633288780  0.800096280
     0.410243740  0.651203590  0.739735550

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16
                17          17
                18          18
                19          19
                20          20
                21          21
                22          22
                23          23
                24          24
                25          25
                26          26
                27          27
                28          28
                29          29
                30          30
                31          31
                32          32
                33          33
                34          34
                35          35
                36          36
                37          37
                38          38
                39          39
                40          40
                41          41
                42          42
                43          43
                44          44
                45          45
                46          46
                47          47
                48          48
                49          49
                50          50
                51          51
                52          52
                53          53
                54          54
                55          55
                56          56
                57          57
                58          58
                59          59
                60          60
                61          61
                62          62
                63          63
                64          64
                65          65
                66          66
                67          67
                68          68
                69          69
                70          70
                71          71
                72          72
                73          73
                74          74
                75          75
                76          76
                77          77
                78          78
                79          79
                80          80
                81          81
                82          82
                83          83
                84          84
                85          85
                86          86
                87          87
                88          88
                89          89
                90          90
                91          91
                92          92
                93          93
                94          94
                95          95
                96          96
                97          97
                98          98
                99          99
               100         100
               101         101
               102         102
               103         103
               104         104
               105         105
               106         106
               107         107
               108         108
               109         109
               110         110
               111         111
               112         112
               113         113
               114         114
               115         115
               116         116
               117         117

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

 
 
 KPOINTS: Automatic mesh                          

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    2    2    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.051311944  0.000000000  0.000000000     0.500000000  0.000000000  0.000000000
     0.000000000  0.051311944  0.000000000     0.000000000  0.500000000  0.000000000
     0.000000000  0.000000000  0.042684551     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.051311944  0.051311944  0.042684551

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
  0.500000  0.500000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.051312  0.000000  0.000000      1.000000
  0.000000  0.051312  0.000000      1.000000
  0.051312  0.051312  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    339
   number of dos      NEDOS =    301   number of ions     NIONS =    117
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 276480
   max r-space proj   IRMAX =   1419   max aug-charges    IRDMAX=   4355
   dimension x,y,z NGX =    48 NGY =   48 NGZ =  120
   dimension x,y,z NGXF=    96 NGYF=   96 NGZF=  240
   support grid    NGXF=    96 NGYF=   96 NGZF=  240
   ions per type =              31  70  16
   NGX,Y,Z   is equivalent  to a cutoff of   8.19,  8.19,  8.52 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  16.38, 16.38, 17.03 a.u.

 SYSTEM =  No title                                
 POSCAR =  No title                                

 Startparameter for this run:
   NWRITE =      1    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  400.0 eV  29.40 Ry    5.42 a.u.  15.89 15.89 38.20*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =    200;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-04   stopping-criterion for ELM
   LREAL  =      T    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      1    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00050  -0.00050  -0.00050
 Ionic relaxation
   EDIFFG = -.2E-01   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.217E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  28.09 16.00  1.00
  Ionic Valenz
   ZVAL   =   4.00  6.00  1.00
  Atomic Wigner-Seitz radii
   RWIGS  =   1.11  0.73  0.32
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     560.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     1;   SIGMA  =   0.20  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.74E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      19.01       128.30
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.033697  1.953405 14.538235  1.068530
  Thomas-Fermi vector in A             =   2.167957
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      1    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field



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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           59
 real space projection scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.20


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


  energy-cutoff  :      400.00
  volume of cell :     2224.50
      direct lattice vectors                 reciprocal lattice vectors
     9.744320000  0.000000000  0.000000000     0.102623888  0.000000000  0.000000000
     0.000000000  9.744320000  0.000000000     0.000000000  0.102623888  0.000000000
     0.000000000  0.000000000 23.427680000     0.000000000  0.000000000  0.042684551

  length of vectors
     9.744320000  9.744320000 23.427680000     0.102623888  0.102623888  0.042684551


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.250
   0.05131194  0.00000000  0.00000000       0.250
   0.00000000  0.05131194  0.00000000       0.250
   0.05131194  0.05131194  0.00000000       0.250
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.250
   0.50000000  0.00000000  0.00000000       0.250
   0.00000000  0.50000000  0.00000000       0.250
   0.50000000  0.50000000  0.00000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.12545864  0.12944061  0.38601512
   0.37112779  0.12333916  0.30715086
   0.30226134  0.08779989  0.60892237
   0.09783785  0.39688408  0.14967561
   0.09083369  0.38133818  0.46256651
   0.34887711  0.37022608  0.22862880
   0.34339964  0.34686766  0.53602235
   0.12626395  0.63056507  0.38197325
   0.37702063  0.62363506  0.30666137
   0.33249405  0.58996675  0.61732000
   0.11092451  0.89539876  0.14658262
   0.08569580  0.87537029  0.46356325
   0.35702854  0.87112981  0.22849414
   0.34419763  0.83878938  0.53924229
   0.62220393  0.17257602  0.38672905
   0.86687477  0.09828894  0.30820049
   0.81192615  0.12360644  0.61723375
   0.59407443  0.36838639  0.14853767
   0.59742749  0.42406581  0.46098487
   0.84431014  0.34693437  0.22948650
   0.83596506  0.35367534  0.53596750
   0.62958263  0.67820185  0.38514505
   0.87327222  0.60400572  0.30507455
   0.81518222  0.65723293  0.65185487
   0.60138102  0.86891200  0.14760006
   0.58744768  0.92425802  0.46322534
   0.85440773  0.84968599  0.22643489
   0.83874497  0.85653637  0.54485415
   0.96444465  0.38721974  0.65069713
   0.53892802  0.22213152  0.65015393
   0.56645044  0.51526352  0.70670861
   0.06888047  0.01659742  0.10335275
   0.07879504  0.03011614  0.43848905
   0.29876666  0.24213738  0.26841509
   0.30154977  0.18634725  0.55222906
   0.15171036  0.27005666  0.10760194
   0.15348010  0.27795027  0.41499009
   0.41546668  0.49095679  0.26789251
   0.35671774  0.43560365  0.59454936
   0.46247843  0.31030350  0.18409242
   0.44573765  0.37631411  0.48066171
   0.22001169  0.43688743  0.19440742
   0.19594832  0.40676744  0.51355457
   0.26463623  0.07163787  0.35630084
   0.15058015  0.07173801  0.63703840
   0.01130978  0.14607883  0.33613290
   0.89601444  0.23126683  0.65863040
   0.04808485  0.52171600  0.10971596
   0.06819626  0.52847195  0.43127355
   0.30561954  0.74353657  0.26823863
   0.38198116  0.68898335  0.56442030
   0.16309853  0.76399797  0.10666048
   0.14134152  0.77967026  0.41213162
   0.41905107  0.99362810  0.26830619
   0.37496771  0.94460503  0.59143071
   0.47389615  0.81078338  0.18560002
   0.43713736  0.87162181  0.48364442
   0.23081735  0.93636314  0.19217808
   0.18502221  0.86254850  0.51954371
   0.27438006  0.57875061  0.35842832
   0.02602641  0.64368840  0.32699224
   0.92220034  0.53780380  0.67946492
   0.55526962  0.98919610  0.10452144
   0.57284694  0.08164332  0.44150798
   0.81473499  0.19629927  0.25649698
   0.78353666  0.20100922  0.55617984
   0.64779659  0.23820903  0.10828456
   0.65611379  0.32607610  0.41021924
   0.87638181  0.44627325  0.28356626
   0.92091726  0.42903871  0.58586329
   0.97242092  0.33070688  0.18590304
   0.94376034  0.32788031  0.48713341
   0.71356988  0.40669655  0.19455714
   0.70374960  0.43645971  0.51436398
   0.75610681  0.09888873  0.35983687
   0.66622617  0.10591933  0.65245302
   0.50556279  0.18734401  0.33793061
   0.39237339  0.14825666  0.66246808
   0.55150203  0.49038915  0.10572873
   0.58517085  0.58041376  0.43807788
   0.82345970  0.69707791  0.25143803
   0.83482434  0.71845361  0.58587472
   0.65191248  0.73725671  0.10752071
   0.64574551  0.83211169  0.41094042
   0.88687019  0.94600099  0.28158269
   0.88326425  0.97921006  0.59442337
   0.98240867  0.83600901  0.18287566
   0.93395633  0.82998844  0.48601719
   0.72407678  0.91092584  0.19164282
   0.69079970  0.90695290  0.51917285
   0.77352252  0.62341383  0.35978652
   0.66561583  0.58379509  0.65570252
   0.51748812  0.68283444  0.33422597
   0.42165293  0.59533533  0.67626330
   0.54932418  0.34992134  0.69357122
   0.54069702  0.27063719  0.58240875
   0.83132921  0.78089117  0.69956219
   0.12066643  0.36643145  0.67300009
   0.17793472  0.64807020  0.63066424
   0.66900925  0.50833921  0.76552331
   0.44478672  0.58628512  0.77060854
   0.10045874  0.11345407  0.10746123
   0.19703178  0.29920955  0.07274064
   0.09324694  0.61349323  0.10975619
   0.20734573  0.78951970  0.07105929
   0.58966347  0.08532485  0.10823854
   0.68640693  0.26545786  0.07178151
   0.58993378  0.58502715  0.10851055
   0.69189564  0.76319192  0.07110482
   0.61428383  0.22648833  0.56026008
   0.08072855  0.01474803  0.61894231
   0.76924671  0.85822990  0.69491927
   0.14835638  0.26989826  0.67433341
   0.12095344  0.61277488  0.66135476
   0.76529188  0.53069121  0.76091480
   0.49547397  0.63328878  0.80009628
   0.41024374  0.65120359  0.73973555
 
 position of ions in cartesian coordinates  (Angst):
   1.22250913  1.26131072  9.04343871
   3.61638795  1.20185624  7.19583206
   2.94533122  0.85555022 14.26563843
   0.95336332  3.86736548  3.50655229
   0.88511254  3.71588125 10.83686017
   3.39957020  3.60760140  5.35624237
   3.34619598  3.37998948 12.55776009
   1.23035633  6.14442782  8.94874707
   3.67380967  6.07689959  7.18436444
   3.23992842  5.74882480 14.46237542
   1.08088392  8.72505205  3.43409071
   0.83504730  8.52988822 10.86021148
   3.47900034  8.48856763  5.35308759
   3.35397185  8.17343213 12.63319581
   6.06295420  1.68163596  9.06016443
   8.44710516  0.95775888  7.22042246
   7.91166822  1.20446071 14.46035478
   5.78885135  3.58967487  3.47989300
   5.82152464  4.13223295 10.79980602
   8.22722818  3.38063952  5.37633629
   8.14591105  3.44632569 12.55647508
   6.13485461  6.60861585  9.02305498
   8.50944396  5.88562502  7.14718893
   7.94339641  6.40428798 15.27144730
   5.86004910  8.46695658  3.45792697
   5.72427818  9.00626591 10.85229503
   8.32562233  8.27961219  5.30484414
   8.17299939  8.34636448 12.76466867
   9.39785729  3.77319306 15.24432414
   5.25148708  2.16452061 15.23159822
   5.51967435  5.02089262 16.55654317
   0.67119334  0.16173057  2.42131515
   0.76780408  0.29346131 10.27278115
   2.91127794  2.35946411  6.28834284
   2.93839745  1.81582724 12.93744570
   1.47831430  2.63151851  2.52086382
   1.49555921  2.70843637  9.72225503
   4.04844028  4.78404007  6.27610000
   3.47597181  4.24466136 13.92891215
   4.50653782  3.02369660  4.31285831
   4.34341030  3.66692511 11.26078873
   2.14386431  4.25717092  4.55451483
   1.90938313  3.96367210 12.03139213
   2.57870011  0.69806233  8.34730206
   1.46730117  0.69903813 14.92433178
   0.11020612  1.42343886  7.87481402
   8.73105143  2.25353800 15.43018225
   0.46855417  5.08376765  2.57039040
   0.66452618  5.14959979 10.10373872
   2.97805460  7.24525827  6.28420879
   3.72214666  6.71367424 13.22305817
   1.58928427  7.44464070  2.49880759
   1.37727700  7.59735651  9.65528771
   4.08336772  9.68223017  6.28579156
   3.65380536  9.20453369 13.85584942
   4.61779573  7.90053271  4.34817788
   4.25960632  8.49336184 11.33066671
   2.24915812  9.12422207  4.50228656
   1.80291562  8.40494860 12.17170378
   2.67364711  5.63953114  8.39714398
   0.25360967  6.27230575  7.66066956
   8.98621522  5.24053232 15.91828672
   5.41072486  9.63904334  2.44869485
   5.58200389  0.79555864 10.34350767
   7.93903846  1.91280290  6.00912917
   7.63503195  1.95869816 13.03000331
   6.31233727  2.32118502  2.53685602
   6.39338273  3.17738986  9.61048508
   8.53974480  4.34862936  6.64329960
   8.97371247  4.18069048 13.72541768
   9.47558062  3.22251366  4.35527693
   9.19630276  3.19497066 11.41240565
   6.95325325  3.96298133  4.55802242
   6.85756130  4.25300308 12.05035473
   7.36774671  0.96360343  8.43014304
   6.49192099  1.03211185 15.28546057
   4.92636561  1.82553998  7.91693019
   3.82341187  1.44466034 15.52009019
   5.37401226  4.77850880  2.47697885
   5.70209202  5.65573741 10.26314839
   8.02405482  6.79255022  5.89060971
   8.13479551  7.00084188 13.72568546
   6.35244382  7.18406530  2.51896079
   6.29235089  8.10836258  9.62738066
   8.64194693  9.21813637  6.59682915
   8.60680950  9.54173617 13.92596050
   9.57290445  8.14633932  4.28435244
   9.10076935  8.08767296 11.38625520
   7.05563585  8.87635288  4.48974666
   6.73137333  8.83763928 12.16301539
   7.53745096  6.07474385  8.42896346
   6.48597364  5.68868617 15.36158881
   5.04256984  6.65375729  7.83013907
   4.10872108  5.80113796 15.84328019
   5.35279059  3.40974551 16.24876460
   5.26872479  2.63717538 13.64448582
   8.10073785  7.60925345 16.38911913
   1.17581231  3.57062531 15.76683075
   1.73385285  6.31500341 14.77500000
   6.51904021  4.95341993 17.93443514
   4.33414413  5.71294982 18.05357028
   0.97890211  1.10553276  2.51756731
   1.91994071  2.91559360  1.70414444
   0.90862802  5.97807435  2.57133290
   2.02044314  7.69333260  1.66475431
   5.74586954  0.83143264  2.53577788
   6.68856878  2.58670633  1.68167425
   5.74850353  5.70069176  2.54215044
   6.74205252  7.43678629  1.66582097
   5.98577821  2.20697476 13.12559387
   0.78664482  0.14370952 14.50038238
   7.49578610  8.36286678 16.28034628
   1.44563204  2.62997501 15.79806734
   1.17860902  5.97107452 15.49400768
   7.45724897  5.17122497 17.82646844
   4.82805692  6.17096852 18.74439962
   3.99754628  6.34553617 17.33028775
 


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


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

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

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

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

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


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

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

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


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


 Maximum index for non-local projection operator         1345
 Maximum index for augmentation-charges         1363 (set IRDMAX)


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


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



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



 eigenvalue-minimisations  :  2901
 total energy-change (2. order) : 0.4228304E+04  (-0.2387635E+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  =     46136.82617268
  -Hartree energ DENC   =    -76243.61486522
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.36351007
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01279157
  eigenvalues    EBANDS =     -1938.34337034
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4228.30415516 eV

  energy without entropy =     4228.29136359  energy(sigma->0) =     4228.29989131


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




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



 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.4656512E+04  (-0.4560969E+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  =     46136.82617268
  -Hartree energ DENC   =    -76243.61486522
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.36351007
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01831882
  eigenvalues    EBANDS =     -6594.86092277
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -428.20787002 eV

  energy without entropy =     -428.22618884  energy(sigma->0) =     -428.21397629


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5139943E+03  (-0.5117285E+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  =     46136.82617268
  -Hartree energ DENC   =    -76243.61486522
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.36351007
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01524747
  eigenvalues    EBANDS =     -7108.85212642
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -942.20214502 eV

  energy without entropy =     -942.21739249  energy(sigma->0) =     -942.20722751


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




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



 eigenvalue-minimisations  :  3174
 total energy-change (2. order) :-0.1231056E+02  (-0.1226398E+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  =     46136.82617268
  -Hartree energ DENC   =    -76243.61486522
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.36351007
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01488484
  eigenvalues    EBANDS =     -7121.16232040
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -954.51270163 eV

  energy without entropy =     -954.52758647  energy(sigma->0) =     -954.51766324


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.4050699E+00  (-0.4045179E+00)
 number of electron     560.0000036 magnetization 
 augmentation part       51.8929169 magnetization 

 Broyden mixing:
  rms(total) = 0.81121E+01    rms(broyden)= 0.81066E+01
  rms(prec ) = 0.84243E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46136.82617268
  -Hartree energ DENC   =    -76243.61486522
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.36351007
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01477963
  eigenvalues    EBANDS =     -7121.56728512
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -954.91777156 eV

  energy without entropy =     -954.93255119  energy(sigma->0) =     -954.92269810


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) : 0.1080334E+03  (-0.4698322E+02)
 number of electron     560.0000029 magnetization 
 augmentation part       42.2578342 magnetization 

 Broyden mixing:
  rms(total) = 0.37476E+01    rms(broyden)= 0.37453E+01
  rms(prec ) = 0.37809E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1344
  1.1344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46136.82617268
  -Hartree energ DENC   =    -77558.89901361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1800.12266739
  PAW double counting   =     45834.68602651   -45438.01930515
  entropy T*S    EENTRO =         0.01263532
  eigenvalues    EBANDS =     -5758.33077317
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.88441904 eV

  energy without entropy =     -846.89705435  energy(sigma->0) =     -846.88863081


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




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



 eigenvalue-minimisations  :  3543
 total energy-change (2. order) : 0.4984826E+00  (-0.1457971E+01)
 number of electron     560.0000028 magnetization 
 augmentation part       41.5684198 magnetization 

 Broyden mixing:
  rms(total) = 0.14562E+01    rms(broyden)= 0.14560E+01
  rms(prec ) = 0.14851E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2768
  1.2768  1.2768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46136.82617268
  -Hartree energ DENC   =    -77778.38923798
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1811.25493196
  PAW double counting   =     65368.32727817   -64971.33525176
  entropy T*S    EENTRO =         0.01321795
  eigenvalues    EBANDS =     -5549.80021845
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.38593644 eV

  energy without entropy =     -846.39915440  energy(sigma->0) =     -846.39034243


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




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



 eigenvalue-minimisations  :  3165
 total energy-change (2. order) : 0.3807590E+00  (-0.9846100E-01)
 number of electron     560.0000029 magnetization 
 augmentation part       41.7849585 magnetization 

 Broyden mixing:
  rms(total) = 0.59617E+00    rms(broyden)= 0.59615E+00
  rms(prec ) = 0.61491E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5574
  1.0846  1.0846  2.5031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46136.82617268
  -Hartree energ DENC   =    -77886.25264604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1815.17289893
  PAW double counting   =     75260.32810430   -74863.37466294
  entropy T*S    EENTRO =         0.02381776
  eigenvalues    EBANDS =     -5445.44603316
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.00517747 eV

  energy without entropy =     -846.02899523  energy(sigma->0) =     -846.01311673


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) : 0.9785815E-01  (-0.4413022E-01)
 number of electron     560.0000030 magnetization 
 augmentation part       41.7088132 magnetization 

 Broyden mixing:
  rms(total) = 0.98895E-01    rms(broyden)= 0.98741E-01
  rms(prec ) = 0.11381E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4366
  2.5102  1.2048  0.9666  1.0649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46136.82617268
  -Hartree energ DENC   =    -78027.27861614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.11742956
  PAW double counting   =     83126.28360192   -82729.88979123
  entropy T*S    EENTRO =         0.05534912
  eigenvalues    EBANDS =     -5309.73863622
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.90731933 eV

  energy without entropy =     -845.96266844  energy(sigma->0) =     -845.92576903


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




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



 eigenvalue-minimisations  :  3345
 total energy-change (2. order) : 0.7444728E-02  (-0.9003336E-02)
 number of electron     560.0000028 magnetization 
 augmentation part       41.6749065 magnetization 

 Broyden mixing:
  rms(total) = 0.80007E-01    rms(broyden)= 0.79687E-01
  rms(prec ) = 0.94059E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3453
  2.5340  1.6295  1.0349  1.0349  0.4931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46136.82617268
  -Hartree energ DENC   =    -78051.69466693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.55413122
  PAW double counting   =     82753.17428432   -82356.74860925
  entropy T*S    EENTRO =         0.05762351
  eigenvalues    EBANDS =     -5285.78598114
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.89987460 eV

  energy without entropy =     -845.95749811  energy(sigma->0) =     -845.91908243


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




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



 eigenvalue-minimisations  :  3417
 total energy-change (2. order) : 0.1085802E-01  (-0.2058066E-02)
 number of electron     560.0000027 magnetization 
 augmentation part       41.6746694 magnetization 

 Broyden mixing:
  rms(total) = 0.91078E-01    rms(broyden)= 0.90506E-01
  rms(prec ) = 0.10485E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1614
  2.5341  1.6881  1.0355  1.0355  0.4764  0.1992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46136.82617268
  -Hartree energ DENC   =    -78070.25608824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.76851992
  PAW double counting   =     82507.02293879   -82110.52914712
  entropy T*S    EENTRO =         0.08336348
  eigenvalues    EBANDS =     -5267.52194708
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.88901658 eV

  energy without entropy =     -845.97238006  energy(sigma->0) =     -845.91680441


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




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



 eigenvalue-minimisations  :  3264
 total energy-change (2. order) : 0.1002157E-01  (-0.1175433E-02)
 number of electron     560.0000028 magnetization 
 augmentation part       41.6765211 magnetization 

 Broyden mixing:
  rms(total) = 0.50854E-01    rms(broyden)= 0.50554E-01
  rms(prec ) = 0.67291E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1007
  2.5399  1.8188  1.0368  1.0368  0.5051  0.5051  0.2627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46136.82617268
  -Hartree energ DENC   =    -78072.56897008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.79525539
  PAW double counting   =     82450.92590446   -82054.41601498
  entropy T*S    EENTRO =         0.08988962
  eigenvalues    EBANDS =     -5265.24840308
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.87899500 eV

  energy without entropy =     -845.96888463  energy(sigma->0) =     -845.90895821


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




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



 eigenvalue-minimisations  :  3507
 total energy-change (2. order) : 0.9732636E-02  (-0.3321439E-03)
 number of electron     560.0000027 magnetization 
 augmentation part       41.6765883 magnetization 

 Broyden mixing:
  rms(total) = 0.53695E-01    rms(broyden)= 0.53647E-01
  rms(prec ) = 0.73515E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9745
  2.5387  1.8141  1.0369  1.0369  0.4686  0.4686  0.3158  0.1162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46136.82617268
  -Hartree energ DENC   =    -78077.68432112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.83190286
  PAW double counting   =     82390.24691051   -81993.71610623
  entropy T*S    EENTRO =         0.11019597
  eigenvalues    EBANDS =     -5260.20118803
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.86926237 eV

  energy without entropy =     -845.97945834  energy(sigma->0) =     -845.90599436


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




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



 eigenvalue-minimisations  :  3093
 total energy-change (2. order) :-0.2912837E-02  (-0.2631915E-03)
 number of electron     560.0000027 magnetization 
 augmentation part       41.6766041 magnetization 

 Broyden mixing:
  rms(total) = 0.51571E-01    rms(broyden)= 0.51569E-01
  rms(prec ) = 0.71254E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0088
  2.5445  1.8568  1.0382  1.0382  0.6731  0.6731  0.5160  0.5213  0.2181

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46136.82617268
  -Hartree energ DENC   =    -78077.79991292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.83488250
  PAW double counting   =     82387.13881625   -81990.60816682
  entropy T*S    EENTRO =         0.10448100
  eigenvalues    EBANDS =     -5260.08561889
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.87217520 eV

  energy without entropy =     -845.97665621  energy(sigma->0) =     -845.90700221


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




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



 eigenvalue-minimisations  :  3930
 total energy-change (2. order) :-0.2182911E-02  (-0.1482360E-03)
 number of electron     560.0000028 magnetization 
 augmentation part       41.6770581 magnetization 

 Broyden mixing:
  rms(total) = 0.48651E-01    rms(broyden)= 0.48641E-01
  rms(prec ) = 0.66011E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1344
  2.5583  1.3040  1.9683  1.0172  1.0172  1.0369  1.0369  0.5920  0.5920  0.2213

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46136.82617268
  -Hartree energ DENC   =    -78078.86115702
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.84619469
  PAW double counting   =     82375.18247004   -81978.64653875
  entropy T*S    EENTRO =         0.09588313
  eigenvalues    EBANDS =     -5259.03455387
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.87435812 eV

  energy without entropy =     -845.97024125  energy(sigma->0) =     -845.90631916


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




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



 eigenvalue-minimisations  :  4443
 total energy-change (2. order) :-0.4955365E-02  (-0.5110927E-03)
 number of electron     560.0000028 magnetization 
 augmentation part       41.6795278 magnetization 

 Broyden mixing:
  rms(total) = 0.43888E-01    rms(broyden)= 0.43762E-01
  rms(prec ) = 0.53471E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2145
  1.7036  2.6221  2.2507  1.1513  1.1513  1.0419  1.0419  0.7635  0.7635  0.6488
  0.2212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46136.82617268
  -Hartree energ DENC   =    -78092.07469696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.93197734
  PAW double counting   =     82261.56705502   -81864.98257372
  entropy T*S    EENTRO =         0.06951378
  eigenvalues    EBANDS =     -5245.93393262
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.87931348 eV

  energy without entropy =     -845.94882726  energy(sigma->0) =     -845.90248474


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




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



 eigenvalue-minimisations  :  4218
 total energy-change (2. order) :-0.2275740E-01  (-0.2382161E-02)
 number of electron     560.0000029 magnetization 
 augmentation part       41.6799000 magnetization 

 Broyden mixing:
  rms(total) = 0.73757E-01    rms(broyden)= 0.73710E-01
  rms(prec ) = 0.81635E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1207
  1.7281  2.6232  2.2493  1.1524  1.1524  1.0426  1.0426  0.7612  0.7612  0.6469
  0.2212  0.0676

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46136.82617268
  -Hartree energ DENC   =    -78107.79597735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.01466214
  PAW double counting   =     82171.39541097   -81774.77280106
  entropy T*S    EENTRO =         0.05882047
  eigenvalues    EBANDS =     -5230.34552970
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.90207088 eV

  energy without entropy =     -845.96089134  energy(sigma->0) =     -845.92167770


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




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



 eigenvalue-minimisations  :  3093
 total energy-change (2. order) :-0.6117494E-02  (-0.4698476E-02)
 number of electron     560.0000029 magnetization 
 augmentation part       41.6811225 magnetization 

 Broyden mixing:
  rms(total) = 0.94433E-01    rms(broyden)= 0.94422E-01
  rms(prec ) = 0.10262E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0476
  1.7138  2.6269  2.2185  1.1500  1.1500  1.0378  1.0378  0.7581  0.7581  0.6410
  0.2210  0.2135  0.0918

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46136.82617268
  -Hartree energ DENC   =    -78108.04100039
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.01533670
  PAW double counting   =     82171.14326220   -81774.52082506
  entropy T*S    EENTRO =         0.05683937
  eigenvalues    EBANDS =     -5230.10514487
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.90818837 eV

  energy without entropy =     -845.96502775  energy(sigma->0) =     -845.92713483


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




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



 eigenvalue-minimisations  :  3165
 total energy-change (2. order) :-0.2283535E-03  (-0.1241941E-03)
 number of electron     560.0000029 magnetization 
 augmentation part       41.6817278 magnetization 

 Broyden mixing:
  rms(total) = 0.98294E-01    rms(broyden)= 0.98293E-01
  rms(prec ) = 0.10641E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0442
  1.7557  2.6312  2.2422  1.1925  1.1925  1.0436  1.0436  0.7718  0.7718  0.6535
  0.2212  0.4247  0.4247  0.2505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46136.82617268
  -Hartree energ DENC   =    -78108.10011394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.01317216
  PAW double counting   =     82178.60484292   -81781.98174425
  entropy T*S    EENTRO =         0.05777151
  eigenvalues    EBANDS =     -5230.04568879
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.90841672 eV

  energy without entropy =     -845.96618824  energy(sigma->0) =     -845.92767390


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




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



 eigenvalue-minimisations  :  4560
 total energy-change (2. order) :-0.1563687E-01  (-0.4386208E-03)
 number of electron     560.0000029 magnetization 
 augmentation part       41.6818044 magnetization 

 Broyden mixing:
  rms(total) = 0.11534E+00    rms(broyden)= 0.11534E+00
  rms(prec ) = 0.12426E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0349
  2.6342  2.2889  1.7404  1.1770  1.1770  1.0484  1.0484  0.7804  0.7804  0.6578
  0.5033  0.5033  0.4811  0.4811  0.2212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46136.82617268
  -Hartree energ DENC   =    -78111.63548308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.02300711
  PAW double counting   =     82181.86993274   -81785.23973995
  entropy T*S    EENTRO =         0.05474521
  eigenvalues    EBANDS =     -5226.53985930
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.92405359 eV

  energy without entropy =     -845.97879881  energy(sigma->0) =     -845.94230200


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




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



 eigenvalue-minimisations  :  3246
 total energy-change (2. order) :-0.2297467E-01  (-0.2262819E-02)
 number of electron     560.0000029 magnetization 
 augmentation part       41.6850576 magnetization 

 Broyden mixing:
  rms(total) = 0.14817E+00    rms(broyden)= 0.14817E+00
  rms(prec ) = 0.15860E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0134
  1.7548  2.6252  2.2942  0.8463  1.1495  1.1495  1.0491  1.0491  0.7920  0.7920
  0.6537  0.5585  0.5585  0.4059  0.2212  0.3148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46136.82617268
  -Hartree energ DENC   =    -78113.75994732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.02471177
  PAW double counting   =     82209.35851369   -81812.72499831
  entropy T*S    EENTRO =         0.05431044
  eigenvalues    EBANDS =     -5224.44296221
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.94702826 eV

  energy without entropy =     -846.00133870  energy(sigma->0) =     -845.96513174


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




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



 eigenvalue-minimisations  :  3030
 total energy-change (2. order) : 0.7018682E-03  (-0.4796058E-03)
 number of electron     560.0000029 magnetization 
 augmentation part       41.6836819 magnetization 

 Broyden mixing:
  rms(total) = 0.15258E+00    rms(broyden)= 0.15258E+00
  rms(prec ) = 0.16301E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0012
  1.7620  2.6190  2.3069  1.0079  1.1325  1.1325  1.0466  1.0466  0.8071  0.8071
  0.6721  0.6721  0.6473  0.2212  0.4231  0.4366  0.2799

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46136.82617268
  -Hartree energ DENC   =    -78113.72124189
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.02362917
  PAW double counting   =     82207.68018750   -81811.04589039
  entropy T*S    EENTRO =         0.05385815
  eigenvalues    EBANDS =     -5224.48021261
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.94632639 eV

  energy without entropy =     -846.00018454  energy(sigma->0) =     -845.96427911


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




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



 eigenvalue-minimisations  :  3147
 total energy-change (2. order) : 0.3658962E-02  (-0.2539631E-04)
 number of electron     560.0000029 magnetization 
 augmentation part       41.6829322 magnetization 

 Broyden mixing:
  rms(total) = 0.14874E+00    rms(broyden)= 0.14874E+00
  rms(prec ) = 0.15899E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0158
  1.7439  2.6280  2.2985  0.9164  0.8112  0.8112  1.1595  1.1595  1.0465  1.0465
  0.8108  0.8108  0.6735  0.6735  0.6322  0.4643  0.2212  0.3768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46136.82617268
  -Hartree energ DENC   =    -78113.47976805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.02527246
  PAW double counting   =     82202.99171839   -81806.36044694
  entropy T*S    EENTRO =         0.05373538
  eigenvalues    EBANDS =     -5224.71652234
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.94266743 eV

  energy without entropy =     -845.99640281  energy(sigma->0) =     -845.96057923


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




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



 eigenvalue-minimisations  :  3309
 total energy-change (2. order) :-0.2836470E-01  (-0.1312973E-02)
 number of electron     560.0000029 magnetization 
 augmentation part       41.6847486 magnetization 

 Broyden mixing:
  rms(total) = 0.17850E+00    rms(broyden)= 0.17849E+00
  rms(prec ) = 0.19018E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0011
  1.7285  2.6296  2.2970  0.8795  0.8795  0.7730  0.7730  1.1448  1.1448  1.0477
  1.0477  0.8201  0.8201  0.6706  0.6706  0.6274  0.2212  0.4746  0.3713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46136.82617268
  -Hartree energ DENC   =    -78115.22519363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.02648120
  PAW double counting   =     82236.47789349   -81839.82366219
  entropy T*S    EENTRO =         0.05734798
  eigenvalues    EBANDS =     -5223.02724264
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.97103213 eV

  energy without entropy =     -846.02838010  energy(sigma->0) =     -845.99014812


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




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



 eigenvalue-minimisations  :  3147
 total energy-change (2. order) : 0.9019739E-02  (-0.2112913E-03)
 number of electron     560.0000029 magnetization 
 augmentation part       41.6841938 magnetization 

 Broyden mixing:
  rms(total) = 0.17726E+00    rms(broyden)= 0.17726E+00
  rms(prec ) = 0.18856E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9596
  1.7265  2.6294  2.2962  0.9142  0.9142  0.7913  0.7913  1.1456  1.1456  1.0476
  1.0476  0.8199  0.8199  0.6719  0.6719  0.6277  0.4740  0.2212  0.3719  0.0636

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46136.82617268
  -Hartree energ DENC   =    -78115.03420227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.03413304
  PAW double counting   =     82231.78209308   -81835.13936851
  entropy T*S    EENTRO =         0.05705740
  eigenvalues    EBANDS =     -5223.20506881
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.96201239 eV

  energy without entropy =     -846.01906979  energy(sigma->0) =     -845.98103152


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




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



 eigenvalue-minimisations  :  4155
 total energy-change (2. order) : 0.3827803E-02  (-0.1689923E-03)
 number of electron     560.0000029 magnetization 
 augmentation part       41.6819452 magnetization 

 Broyden mixing:
  rms(total) = 0.18524E+00    rms(broyden)= 0.18524E+00
  rms(prec ) = 0.19599E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1819
  2.8077  1.6839  1.7258  1.7258  2.4405  1.6700  1.6700  1.3163  1.3163  0.3732
  1.0454  1.0454  0.8151  0.8151  0.8164  0.8164  0.7160  0.7160  0.2212  0.5745
  0.5083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46136.82617268
  -Hartree energ DENC   =    -78116.15112547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.06032182
  PAW double counting   =     82242.75427501   -81846.15251726
  entropy T*S    EENTRO =         0.06154503
  eigenvalues    EBANDS =     -5222.07402739
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.95818459 eV

  energy without entropy =     -846.01972961  energy(sigma->0) =     -845.97869960


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




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



 eigenvalue-minimisations  :  3030
 total energy-change (2. order) :-0.4248813E-01  (-0.7897860E-02)
 number of electron     560.0000029 magnetization 
 augmentation part       41.6668817 magnetization 

 Broyden mixing:
  rms(total) = 0.30847E+00    rms(broyden)= 0.30846E+00
  rms(prec ) = 0.31830E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1490
  2.9081  1.6905  1.6878  1.6878  2.4294  1.7077  1.7077  1.3676  1.3676  0.3732
  1.0527  1.0527  0.7665  0.7665  0.8164  0.8164  0.7083  0.7083  0.2212  0.5673
  0.5202  0.3551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46136.82617268
  -Hartree energ DENC   =    -78131.86932999
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.24575512
  PAW double counting   =     82196.85368868   -81800.53113186
  entropy T*S    EENTRO =         0.06489145
  eigenvalues    EBANDS =     -5206.30788979
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.00067271 eV

  energy without entropy =     -846.06556416  energy(sigma->0) =     -846.02230320


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




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



 eigenvalue-minimisations  :  3210
 total energy-change (2. order) :-0.4070686E-01  (-0.2157264E-02)
 number of electron     560.0000029 magnetization 
 augmentation part       41.6678331 magnetization 

 Broyden mixing:
  rms(total) = 0.34860E+00    rms(broyden)= 0.34860E+00
  rms(prec ) = 0.35987E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1248
  2.9486  2.4525  1.7192  1.7192  1.6889  1.7235  1.7235  1.2363  1.2363  1.0599
  1.0599  0.8325  0.8325  0.8323  0.8323  0.7055  0.7055  0.2212  0.5923  0.5037
  0.4615  0.3733  0.4108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46136.82617268
  -Hartree energ DENC   =    -78133.80657123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.25840004
  PAW double counting   =     82198.69126766   -81802.41603124
  entropy T*S    EENTRO =         0.06635742
  eigenvalues    EBANDS =     -5204.37814589
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.04137958 eV

  energy without entropy =     -846.10773700  energy(sigma->0) =     -846.06349872


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) : 0.9126683E-02  (-0.2586532E-03)
 number of electron     560.0000029 magnetization 
 augmentation part       41.6676984 magnetization 

 Broyden mixing:
  rms(total) = 0.34429E+00    rms(broyden)= 0.34429E+00
  rms(prec ) = 0.35537E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1001
  2.9810  1.6936  1.7332  1.7332  2.4624  1.7271  1.7271  1.2316  1.2316  0.3732
  1.0606  1.0606  0.8337  0.8337  0.8336  0.8336  0.7025  0.7025  0.2212  0.5946
  0.4989  0.4828  0.4246  0.4246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46136.82617268
  -Hartree energ DENC   =    -78133.79634017
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.25579661
  PAW double counting   =     82193.89932555   -81797.61458885
  entropy T*S    EENTRO =         0.06556290
  eigenvalues    EBANDS =     -5204.38535260
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.03225289 eV

  energy without entropy =     -846.09781580  energy(sigma->0) =     -846.05410719


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




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



 eigenvalue-minimisations  :  3291
 total energy-change (2. order) :-0.1599335E-01  (-0.1871168E-03)
 number of electron     560.0000029 magnetization 
 augmentation part       41.6656529 magnetization 

 Broyden mixing:
  rms(total) = 0.36324E+00    rms(broyden)= 0.36324E+00
  rms(prec ) = 0.37476E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1858
  3.3577  3.0988  1.7206  2.4359  1.3588  1.3588  1.5769  1.5769  1.3294  1.3294
  0.3732  1.0913  1.0913  0.7001  0.7001  0.9435  0.8046  0.8046  0.7655  0.6899
  0.6899  0.2212  0.6075  0.5097  0.5097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46136.82617268
  -Hartree energ DENC   =    -78134.42380461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.27193227
  PAW double counting   =     82196.14808802   -81799.88217188
  entropy T*S    EENTRO =         0.06611680
  eigenvalues    EBANDS =     -5203.77175052
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.04824625 eV

  energy without entropy =     -846.11436305  energy(sigma->0) =     -846.07028518


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




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



 eigenvalue-minimisations  :  3579
 total energy-change (2. order) : 0.6199515E-01  (-0.3165561E-02)
 number of electron     560.0000029 magnetization 
 augmentation part       41.6691943 magnetization 

 Broyden mixing:
  rms(total) = 0.28543E+00    rms(broyden)= 0.28542E+00
  rms(prec ) = 0.29507E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1805
  3.7126  3.0225  1.7192  2.4609  1.3586  1.3586  1.6396  1.6396  1.3491  1.3491
  0.3732  0.7687  0.7687  1.0898  1.0898  0.8051  0.8051  0.8096  0.8096  0.7012
  0.7012  0.2212  0.5751  0.5751  0.4956  0.4956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46136.82617268
  -Hartree energ DENC   =    -78133.81721948
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.23783472
  PAW double counting   =     82198.47666783   -81802.11756504
  entropy T*S    EENTRO =         0.06292731
  eigenvalues    EBANDS =     -5204.37224012
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.98625110 eV

  energy without entropy =     -846.04917841  energy(sigma->0) =     -846.00722687


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




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



 eigenvalue-minimisations  :  3093
 total energy-change (2. order) : 0.7341421E-02  (-0.9495546E-03)
 number of electron     560.0000029 magnetization 
 augmentation part       41.6729839 magnetization 

 Broyden mixing:
  rms(total) = 0.25791E+00    rms(broyden)= 0.25791E+00
  rms(prec ) = 0.26759E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2122
  4.3606  3.1119  1.7189  2.4724  1.3595  1.3595  1.7608  1.7608  1.2478  1.2478
  0.9910  0.9910  0.3732  1.0917  1.0917  0.8325  0.8325  0.2212  0.8503  0.7418
  0.7418  0.6278  0.6278  0.6369  0.6369  0.5205  0.5205

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46136.82617268
  -Hartree energ DENC   =    -78133.49303121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.20999326
  PAW double counting   =     82215.04815124   -81818.62632281
  entropy T*S    EENTRO =         0.06411739
  eigenvalues    EBANDS =     -5204.72516122
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.97890968 eV

  energy without entropy =     -846.04302707  energy(sigma->0) =     -846.00028214


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




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



 eigenvalue-minimisations  :  4065
 total energy-change (2. order) : 0.3995059E-01  (-0.2380054E-02)
 number of electron     560.0000029 magnetization 
 augmentation part       41.6750427 magnetization 

 Broyden mixing:
  rms(total) = 0.21027E+00    rms(broyden)= 0.21026E+00
  rms(prec ) = 0.21793E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2220
  4.3091  3.1302  1.7200  2.3956  1.3617  1.3617  1.7826  1.7826  1.3848  1.3848
  0.3732  1.1002  1.1002  0.9230  0.9230  1.1089  1.1089  0.9837  0.7882  0.7882
  0.2212  0.6584  0.6584  0.6321  0.6090  0.6090  0.5082  0.5082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46136.82617268
  -Hartree energ DENC   =    -78134.26563313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.19351431
  PAW double counting   =     82217.06843456   -81820.58977543
  entropy T*S    EENTRO =         0.06187569
  eigenvalues    EBANDS =     -5203.95071876
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.93895909 eV

  energy without entropy =     -846.00083478  energy(sigma->0) =     -845.95958432


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




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



 eigenvalue-minimisations  :  3804
 total energy-change (2. order) : 0.1735958E-01  (-0.1012449E-02)
 number of electron     560.0000029 magnetization 
 augmentation part       41.6756520 magnetization 

 Broyden mixing:
  rms(total) = 0.20398E+00    rms(broyden)= 0.20398E+00
  rms(prec ) = 0.21053E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2638
  4.4663  3.3087  1.7199  2.3476  2.3476  2.4995  1.3594  1.3594  1.2403  1.2403
  1.4659  0.3732  0.9247  0.9247  1.0934  1.0934  0.9255  0.9255  0.2212  0.8400
  0.8400  0.8015  0.8015  0.6519  0.6519  0.5977  0.5568  0.5568  0.5152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46136.82617268
  -Hartree energ DENC   =    -78136.25209310
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.19123838
  PAW double counting   =     82214.86362345   -81818.39272032
  entropy T*S    EENTRO =         0.06751496
  eigenvalues    EBANDS =     -5201.94250655
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.92159951 eV

  energy without entropy =     -845.98911447  energy(sigma->0) =     -845.94410450


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.2741507E-01  (-0.6970298E-02)
 number of electron     560.0000028 magnetization 
 augmentation part       41.6767644 magnetization 

 Broyden mixing:
  rms(total) = 0.14758E+00    rms(broyden)= 0.14756E+00
  rms(prec ) = 0.15216E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2388
  4.5799  3.4628  1.7196  2.5457  2.2056  2.2056  1.3587  1.3587  1.6030  1.1715
  1.1715  0.3732  0.9651  0.9651  1.0572  1.0572  0.9273  0.9273  0.9424  0.9424
  0.2212  0.7160  0.7160  0.6568  0.6568  0.5897  0.5593  0.5593  0.5053  0.4449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46136.82617268
  -Hartree energ DENC   =    -78139.17639008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.16541785
  PAW double counting   =     82169.90954359   -81773.39899005
  entropy T*S    EENTRO =         0.07875656
  eigenvalues    EBANDS =     -5199.01586598
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.89418444 eV

  energy without entropy =     -845.97294100  energy(sigma->0) =     -845.92043663


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




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



 eigenvalue-minimisations  :  3084
 total energy-change (2. order) : 0.2394898E-02  (-0.2956124E-02)
 number of electron     560.0000028 magnetization 
 augmentation part       41.6784581 magnetization 

 Broyden mixing:
  rms(total) = 0.10434E+00    rms(broyden)= 0.10434E+00
  rms(prec ) = 0.10862E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2335
  4.7870  3.4787  1.7193  2.5766  2.3101  2.3101  1.3581  1.3581  1.6552  1.0844
  1.0844  1.0750  1.0750  0.3732  1.0499  1.0499  0.8852  0.8852  0.9850  0.8273
  0.2212  0.7070  0.7070  0.6848  0.6848  0.5728  0.5728  0.6305  0.5146  0.5146
  0.4999

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46136.82617268
  -Hartree energ DENC   =    -78140.13198601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.15719181
  PAW double counting   =     82166.88233257   -81770.34903513
  entropy T*S    EENTRO =         0.07799747
  eigenvalues    EBANDS =     -5198.07163394
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.89178954 eV

  energy without entropy =     -845.96978702  energy(sigma->0) =     -845.91778870


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




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



 eigenvalue-minimisations  :  3426
 total energy-change (2. order) : 0.9063763E-02  (-0.1337502E-02)
 number of electron     560.0000028 magnetization 
 augmentation part       41.6786408 magnetization 

 Broyden mixing:
  rms(total) = 0.72109E-01    rms(broyden)= 0.72096E-01
  rms(prec ) = 0.77840E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2294
  4.9501  3.5368  1.7192  2.5528  2.3564  2.3564  1.3581  1.3581  1.7608  1.2008
  1.2008  1.0378  1.0378  0.3732  0.7533  0.7533  1.0196  1.0196  0.8621  0.8621
  0.8847  0.8847  0.2212  0.7247  0.7247  0.6491  0.6491  0.6110  0.5388  0.5388
  0.5116  0.3318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46136.82617268
  -Hartree energ DENC   =    -78140.65656224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.14651795
  PAW double counting   =     82160.35113030   -81763.79139474
  entropy T*S    EENTRO =         0.08787651
  eigenvalues    EBANDS =     -5197.56363724
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.88272578 eV

  energy without entropy =     -845.97060229  energy(sigma->0) =     -845.91201795


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




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



 eigenvalue-minimisations  :  3156
 total energy-change (2. order) : 0.2220562E-02  (-0.1092448E-02)
 number of electron     560.0000028 magnetization 
 augmentation part       41.6771626 magnetization 

 Broyden mixing:
  rms(total) = 0.54333E-01    rms(broyden)= 0.54320E-01
  rms(prec ) = 0.62371E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1983
  4.9249  3.5367  1.7192  2.5504  2.3374  2.3374  1.3580  1.3580  1.8053  1.0640
  1.0640  1.1795  1.1795  0.3732  0.7773  0.7773  1.0204  1.0204  0.8557  0.8557
  0.8832  0.8832  0.2212  0.7287  0.7287  0.6438  0.6438  0.6145  0.5396  0.5396
  0.5124  0.1631  0.3478

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46136.82617268
  -Hartree energ DENC   =    -78141.40281959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.15253003
  PAW double counting   =     82154.41596739   -81757.85559672
  entropy T*S    EENTRO =         0.09344128
  eigenvalues    EBANDS =     -5196.82737128
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.88050522 eV

  energy without entropy =     -845.97394650  energy(sigma->0) =     -845.91165231


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




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



 eigenvalue-minimisations  :  3039
 total energy-change (2. order) :-0.2874122E-03  (-0.1291659E-03)
 number of electron     560.0000028 magnetization 
 augmentation part       41.6781768 magnetization 

 Broyden mixing:
  rms(total) = 0.50641E-01    rms(broyden)= 0.50641E-01
  rms(prec ) = 0.58689E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1734
  4.9308  3.5418  1.7192  2.5637  2.3114  2.3114  1.3580  1.3580  1.7838  1.2012
  1.2012  1.0531  1.0531  0.3732  0.7698  0.7698  1.0023  1.0023  0.9278  0.9278
  0.8575  0.8575  0.7222  0.7222  0.6518  0.6518  0.2212  0.6068  0.5310  0.5310
  0.5082  0.3033  0.2620  0.3111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46136.82617268
  -Hartree energ DENC   =    -78141.28212405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.14951221
  PAW double counting   =     82157.98334107   -81761.41817308
  entropy T*S    EENTRO =         0.09206104
  eigenvalues    EBANDS =     -5196.94875348
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.88079263 eV

  energy without entropy =     -845.97285367  energy(sigma->0) =     -845.91147964


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




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



 eigenvalue-minimisations  :  3048
 total energy-change (2. order) :-0.3307407E-03  (-0.6394423E-05)
 number of electron     560.0000028 magnetization 
 augmentation part       41.6784050 magnetization 

 Broyden mixing:
  rms(total) = 0.50313E-01    rms(broyden)= 0.50313E-01
  rms(prec ) = 0.57971E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1884
  4.9665  3.5430  1.7192  2.5763  2.3085  2.3085  1.3578  1.3578  1.8673  1.2695
  1.2695  1.0068  1.0068  0.6410  0.3732  0.8662  0.8662  1.0219  1.0219  0.8821
  0.8821  0.8848  0.8848  0.2212  0.7092  0.7092  0.6292  0.6292  0.6049  0.6049
  0.6453  0.5693  0.5109  0.5109  0.3672

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46136.82617268
  -Hartree energ DENC   =    -78141.34370112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.14977176
  PAW double counting   =     82158.13863133   -81761.57352839
  entropy T*S    EENTRO =         0.09095582
  eigenvalues    EBANDS =     -5196.88659644
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.88112337 eV

  energy without entropy =     -845.97207919  energy(sigma->0) =     -845.91144198


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




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



 eigenvalue-minimisations  :  3381
 total energy-change (2. order) :-0.1239756E-04  (-0.1545029E-03)
 number of electron     560.0000028 magnetization 
 augmentation part       41.6781739 magnetization 

 Broyden mixing:
  rms(total) = 0.41111E-01    rms(broyden)= 0.41107E-01
  rms(prec ) = 0.51090E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1786
  4.9900  3.5522  1.7192  2.5711  2.2887  2.2887  1.3576  1.3576  1.9061  1.3021
  1.3021  0.7888  1.0504  1.0504  0.3732  0.9051  0.9051  1.0350  1.0350  0.8844
  0.8844  0.8627  0.8627  0.6769  0.6769  0.2212  0.7106  0.7106  0.6290  0.6290
  0.6160  0.5376  0.5376  0.5209  0.3462  0.3462

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46136.82617268
  -Hartree energ DENC   =    -78142.34125031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.14582830
  PAW double counting   =     82165.75462410   -81769.17321669
  entropy T*S    EENTRO =         0.09373609
  eigenvalues    EBANDS =     -5195.90420093
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.88113577 eV

  energy without entropy =     -845.97487186  energy(sigma->0) =     -845.91238113


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.2527257E-02  (-0.5812285E-03)
 number of electron     560.0000028 magnetization 
 augmentation part       41.6780160 magnetization 

 Broyden mixing:
  rms(total) = 0.36567E-01    rms(broyden)= 0.36559E-01
  rms(prec ) = 0.46707E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2069
  4.7293  3.6596  1.7197  2.5984  2.2371  2.2371  1.3573  1.3573  1.8962  1.1030
  1.3160  1.3160  1.3294  1.3294  1.0319  1.0319  0.3732  0.8188  0.8188  1.0588
  0.9760  0.9760  0.8852  0.8852  0.8817  0.7423  0.7423  0.2212  0.6785  0.6785
  0.6533  0.5382  0.5382  0.5715  0.4933  0.4933  0.3836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46136.82617268
  -Hartree energ DENC   =    -78143.25393239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.13680441
  PAW double counting   =     82180.50082624   -81783.87695514
  entropy T*S    EENTRO =         0.09190597
  eigenvalues    EBANDS =     -5195.02565579
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.88366303 eV

  energy without entropy =     -845.97556900  energy(sigma->0) =     -845.91429835


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




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



 eigenvalue-minimisations  :  4281
 total energy-change (2. order) :-0.2675778E-02  (-0.4470217E-03)
 number of electron     560.0000029 magnetization 
 augmentation part       41.6806508 magnetization 

 Broyden mixing:
  rms(total) = 0.33099E-01    rms(broyden)= 0.33015E-01
  rms(prec ) = 0.35741E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2225
  4.5272  4.2307  1.7201  2.7462  2.2932  2.2932  2.4398  1.3571  1.3571  1.1998
  1.3823  1.3823  1.0956  1.0956  1.1353  1.1353  0.3732  0.8792  0.8792  1.0344
  1.0344  0.9592  0.9592  0.8210  0.8210  0.2212  0.6752  0.6752  0.7239  0.7239
  0.6177  0.6177  0.5992  0.5417  0.5417  0.4913  0.4913  0.3827

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46136.82617268
  -Hartree energ DENC   =    -78143.78322427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.13606545
  PAW double counting   =     82183.29158695   -81786.68605896
  entropy T*S    EENTRO =         0.07215138
  eigenvalues    EBANDS =     -5194.46020302
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.88633880 eV

  energy without entropy =     -845.95849019  energy(sigma->0) =     -845.91038926


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




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



 eigenvalue-minimisations  :  3840
 total energy-change (2. order) :-0.7018574E-02  (-0.2329742E-02)
 number of electron     560.0000029 magnetization 
 augmentation part       41.6799114 magnetization 

 Broyden mixing:
  rms(total) = 0.55927E-01    rms(broyden)= 0.55906E-01
  rms(prec ) = 0.58614E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2123
  4.4802  4.4201  2.8098  2.4270  2.4270  1.7202  2.4262  1.3571  1.3571  1.2278
  1.2183  1.2183  1.0660  1.0660  1.3282  1.3282  0.3732  0.8925  0.8925  1.0284
  1.0284  0.9448  0.9448  0.8255  0.8255  0.2212  0.6831  0.6831  0.6955  0.6955
  0.6565  0.5511  0.5511  0.5597  0.4955  0.4955  0.5051  0.4671  0.3861

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46136.82617268
  -Hartree energ DENC   =    -78145.12082730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.14277334
  PAW double counting   =     82217.63899175   -81821.02472355
  entropy T*S    EENTRO =         0.06595144
  eigenvalues    EBANDS =     -5193.13886673
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.89335738 eV

  energy without entropy =     -845.95930882  energy(sigma->0) =     -845.91534119


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




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



 eigenvalue-minimisations  :  3138
 total energy-change (2. order) :-0.2421826E-03  (-0.6408055E-03)
 number of electron     560.0000029 magnetization 
 augmentation part       41.6805457 magnetization 

 Broyden mixing:
  rms(total) = 0.56885E-01    rms(broyden)= 0.56882E-01
  rms(prec ) = 0.60196E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2094
  4.4346  4.5527  2.8113  2.5705  2.5705  2.4709  1.7204  1.3570  1.3570  1.2566
  1.2480  1.2480  1.3245  1.3245  1.0510  1.0510  0.3732  0.8976  0.8976  1.0391
  1.0391  0.9471  0.9471  0.8122  0.8122  0.7080  0.7080  0.2212  0.6997  0.6997
  0.5097  0.5097  0.5831  0.5831  0.6076  0.5342  0.5342  0.4898  0.4898  0.3852

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46136.82617268
  -Hartree energ DENC   =    -78144.96322291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.13003020
  PAW double counting   =     82221.08807721   -81824.45356740
  entropy T*S    EENTRO =         0.06834233
  eigenvalues    EBANDS =     -5193.30660267
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.89359956 eV

  energy without entropy =     -845.96194189  energy(sigma->0) =     -845.91638034


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.2310965E-03  (-0.8192110E-04)
 number of electron     560.0000029 magnetization 
 augmentation part       41.6816382 magnetization 

 Broyden mixing:
  rms(total) = 0.51444E-01    rms(broyden)= 0.51442E-01
  rms(prec ) = 0.55113E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1859
  4.4158  4.5119  2.6206  2.6206  2.8232  1.7205  2.4682  1.3570  1.3570  1.2656
  1.2515  1.2515  1.0454  1.0454  1.3213  1.3213  0.3732  0.8972  0.8972  1.0381
  1.0381  0.9464  0.9464  0.8137  0.8137  0.5233  0.5233  0.7063  0.7063  0.7005
  0.7005  0.2212  0.5810  0.5810  0.6109  0.5248  0.5248  0.4914  0.4914  0.3849
  0.1884

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46136.82617268
  -Hartree energ DENC   =    -78144.87234894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.12192405
  PAW double counting   =     82227.68741710   -81831.03426130
  entropy T*S    EENTRO =         0.06897600
  eigenvalues    EBANDS =     -5193.40841906
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.89336846 eV

  energy without entropy =     -845.96234447  energy(sigma->0) =     -845.91636046


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




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



 eigenvalue-minimisations  :  3093
 total energy-change (2. order) : 0.2861767E-04  (-0.1001457E-04)
 number of electron     560.0000029 magnetization 
 augmentation part       41.6816789 magnetization 

 Broyden mixing:
  rms(total) = 0.52598E-01    rms(broyden)= 0.52598E-01
  rms(prec ) = 0.56195E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1588
  4.4105  4.5070  2.6218  2.6218  2.8226  1.7205  2.4658  1.3570  1.3570  1.2674
  1.2512  1.2512  1.3187  1.3187  1.0444  1.0444  0.3732  0.8967  0.8967  1.0377
  1.0377  0.9469  0.9469  0.8140  0.8140  0.5160  0.5160  0.7073  0.7073  0.7002
  0.7002  0.6137  0.5803  0.5803  0.2212  0.5223  0.5223  0.4906  0.4906  0.1363
  0.1363  0.3850

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46136.82617268
  -Hartree energ DENC   =    -78144.90011472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.12200351
  PAW double counting   =     82227.47280353   -81830.81994384
  entropy T*S    EENTRO =         0.06887006
  eigenvalues    EBANDS =     -5193.38030205
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.89333985 eV

  energy without entropy =     -845.96220991  energy(sigma->0) =     -845.91629653


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




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



 eigenvalue-minimisations  :  2652
 total energy-change (2. order) :-0.8563161E-04  (-0.9474231E-06)
 number of electron     560.0000029 magnetization 
 augmentation part       41.6814881 magnetization 

 Broyden mixing:
  rms(total) = 0.53989E-01    rms(broyden)= 0.53989E-01
  rms(prec ) = 0.57691E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1681
  4.4655  4.5213  2.5963  2.5963  2.8100  1.7202  2.4641  1.3570  1.3570  1.2010
  0.8550  1.2685  1.2685  1.0800  1.0800  1.3171  1.3171  0.3732  0.8976  0.8976
  1.0371  1.0371  0.9486  0.9486  0.8140  0.8140  0.6003  0.6003  0.7115  0.7115
  0.6930  0.6930  0.2212  0.6372  0.5776  0.5776  0.5469  0.5036  0.4839  0.4621
  0.4621  0.3840  0.3191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46136.82617268
  -Hartree energ DENC   =    -78144.84765492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.12367846
  PAW double counting   =     82225.76091926   -81829.11223727
  entropy T*S    EENTRO =         0.06933562
  eigenvalues    EBANDS =     -5193.43081030
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.89342548 eV

  energy without entropy =     -845.96276109  energy(sigma->0) =     -845.91653735


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




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



 eigenvalue-minimisations  :  2067
 total energy-change (2. order) :-0.2617046E-05  (-0.1182224E-05)
 number of electron     560.0000029 magnetization 
 augmentation part       41.6814881 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46136.82617268
  -Hartree energ DENC   =    -78144.84539416
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.12378594
  PAW double counting   =     82225.72103538   -81829.07254570
  entropy T*S    EENTRO =         0.06934836
  eigenvalues    EBANDS =     -5193.43300159
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.89342809 eV

  energy without entropy =     -845.96277646  energy(sigma->0) =     -845.91654422


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




 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 -90.1405       2 -90.1948       3 -89.9322       4 -89.9758       5 -89.8245
       6 -90.1900       7 -90.0754       8 -90.0203       9 -90.1389      10 -89.6535
      11 -89.8379      12 -90.2337      13 -90.1398      14 -90.0338      15 -90.2970
      16 -90.1713      17 -90.9207      18 -90.0160      19 -90.1935      20 -90.1592
      21 -90.2268      22 -90.0851      23 -90.0650      24 -90.3848      25 -89.9642
      26 -90.3662      27 -90.0993      28 -91.0275      29 -90.5274      30 -90.3242
      31 -90.4971      32 -75.1797      33 -76.1357      34 -76.0957      35 -75.7013
      36 -76.4844      37 -75.9113      38 -76.0949      39 -75.4734      40 -76.1123
      41 -76.0400      42 -76.0914      43 -75.4153      44 -76.0651      45 -76.1021
      46 -76.0711      47 -76.4931      48 -75.5718      49 -75.7650      50 -76.0236
      51 -75.7767      52 -76.3703      53 -76.0283      54 -76.0790      55 -75.9349
      56 -76.0513      57 -76.0857      58 -75.9329      59 -76.1030      60 -75.9994
      61 -75.9582      62 -76.2689      63 -75.5830      64 -76.3231      65 -76.0850
      66 -76.6820      67 -76.5956      68 -76.2507      69 -76.0684      70 -76.3633
      71 -76.1082      72 -76.1224      73 -76.0994      74 -76.3173      75 -76.1494
      76 -76.4333      77 -76.1718      78 -76.0526      79 -75.6351      80 -75.9294
      81 -75.9946      82 -76.2797      83 -76.5721      84 -76.0668      85 -76.0609
      86 -76.7013      87 -75.8768      88 -76.3452      89 -76.0013      90 -76.2723
      91 -76.0610      92 -75.6571      93 -76.0737      94 -75.5910      95 -76.0214
      96 -76.1870      97 -76.0815      98 -76.1095      99 -75.5639     100 -75.4371
     101 -77.3219     102 -38.8426     103 -40.7148     104 -39.0109     105 -40.6392
     106 -39.0112     107 -40.7888     108 -39.0596     109 -40.7731     110 -40.1548
     111 -40.1393     112 -40.3784     113 -39.9988     114 -39.7702     115 -39.7632
     116 -41.0514     117 -40.1172
 
 
 
 E-fermi :  -2.0669     XC(G=0):  -6.1620     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.2235      2.00000
      2     -22.1502      2.00000
      3     -21.7272      2.00000
      4     -21.5624      2.00000
      5     -21.5242      2.00000
      6     -21.4384      2.00000
      7     -21.3896      2.00000
      8     -21.3646      2.00000
      9     -21.3439      2.00000
     10     -21.3362      2.00000
     11     -21.3306      2.00000
     12     -21.2798      2.00000
     13     -21.2313      2.00000
     14     -21.1191      2.00000
     15     -21.0606      2.00000
     16     -20.9318      2.00000
     17     -20.8864      2.00000
     18     -20.8648      2.00000
     19     -20.8595      2.00000
     20     -20.8483      2.00000
     21     -20.8283      2.00000
     22     -20.7855      2.00000
     23     -20.7605      2.00000
     24     -20.6722      2.00000
     25     -20.5228      2.00000
     26     -20.4894      2.00000
     27     -20.4176      2.00000
     28     -20.3963      2.00000
     29     -20.3585      2.00000
     30     -20.3552      2.00000
     31     -20.3354      2.00000
     32     -20.3149      2.00000
     33     -20.2357      2.00000
     34     -20.1908      2.00000
     35     -20.1464      2.00000
     36     -20.1028      2.00000
     37     -20.0877      2.00000
     38     -20.0549      2.00000
     39     -20.0229      2.00000
     40     -19.9831      2.00000
     41     -19.9364      2.00000
     42     -19.8977      2.00000
     43     -19.8817      2.00000
     44     -19.8413      2.00000
     45     -19.8151      2.00000
     46     -19.7904      2.00000
     47     -19.7865      2.00000
     48     -19.7712      2.00000
     49     -19.7669      2.00000
     50     -19.7594      2.00000
     51     -19.7479      2.00000
     52     -19.7437      2.00000
     53     -19.7294      2.00000
     54     -19.7100      2.00000
     55     -19.7030      2.00000
     56     -19.7023      2.00000
     57     -19.6810      2.00000
     58     -19.6789      2.00000
     59     -19.6633      2.00000
     60     -19.6510      2.00000
     61     -19.6467      2.00000
     62     -19.6239      2.00000
     63     -19.6155      2.00000
     64     -19.5952      2.00000
     65     -19.5805      2.00000
     66     -19.5288      2.00000
     67     -19.4273      2.00000
     68     -19.3714      2.00000
     69     -19.2671      2.00000
     70     -19.0468      2.00000
     71     -11.5614      2.00000
     72     -11.1167      2.00000
     73     -10.9463      2.00000
     74     -10.8308      2.00000
     75     -10.8235      2.00000
     76     -10.7438      2.00000
     77     -10.7252      2.00000
     78     -10.6888      2.00000
     79     -10.6262      2.00000
     80     -10.5644      2.00000
     81     -10.3237      2.00000
     82     -10.1599      2.00000
     83     -10.0305      2.00000
     84      -9.9615      2.00000
     85      -9.8314      2.00000
     86      -9.7809      2.00000
     87      -9.7458      2.00000
     88      -9.7078      2.00000
     89      -9.6781      2.00000
     90      -9.6092      2.00000
     91      -9.5434      2.00000
     92      -9.3882      2.00000
     93      -9.2216      2.00000
     94      -8.9471      2.00000
     95      -8.8955      2.00000
     96      -8.8472      2.00000
     97      -8.8100      2.00000
     98      -8.7507      2.00000
     99      -8.7119      2.00000
    100      -8.6116      2.00000
    101      -8.6032      2.00000
    102      -8.5510      2.00000
    103      -8.4821      2.00000
    104      -8.2786      2.00000
    105      -8.2390      2.00000
    106      -8.2151      2.00000
    107      -8.1126      2.00000
    108      -8.0951      2.00000
    109      -8.0697      2.00000
    110      -8.0318      2.00000
    111      -7.9919      2.00000
    112      -7.9735      2.00000
    113      -7.9125      2.00000
    114      -7.8836      2.00000
    115      -7.8678      2.00000
    116      -7.8567      2.00000
    117      -7.8370      2.00000
    118      -7.8047      2.00000
    119      -7.7792      2.00000
    120      -7.7752      2.00000
    121      -7.7333      2.00000
    122      -7.6643      2.00000
    123      -7.6337      2.00000
    124      -7.6212      2.00000
    125      -7.6004      2.00000
    126      -7.5778      2.00000
    127      -7.5323      2.00000
    128      -7.5162      2.00000
    129      -7.5034      2.00000
    130      -7.4375      2.00000
    131      -7.4123      2.00000
    132      -7.4052      2.00000
    133      -7.3753      2.00000
    134      -7.3419      2.00000
    135      -7.2382      2.00000
    136      -7.2126      2.00000
    137      -7.1193      2.00000
    138      -6.9209      2.00000
    139      -6.8279      2.00000
    140      -6.7824      2.00000
    141      -6.6536      2.00000
    142      -6.3214      2.00000
    143      -6.0755      2.00000
    144      -5.9498      2.00000
    145      -5.7915      2.00000
    146      -5.7083      2.00000
    147      -5.6731      2.00000
    148      -5.5968      2.00000
    149      -5.5046      2.00000
    150      -5.4679      2.00000
    151      -5.4398      2.00000
    152      -5.4244      2.00000
    153      -5.3864      2.00000
    154      -5.3795      2.00000
    155      -5.3532      2.00000
    156      -5.3152      2.00000
    157      -5.3098      2.00000
    158      -5.2883      2.00000
    159      -5.2574      2.00000
    160      -5.2172      2.00000
    161      -5.1927      2.00000
    162      -5.1841      2.00000
    163      -5.1630      2.00000
    164      -5.1355      2.00000
    165      -5.1092      2.00000
    166      -5.0899      2.00000
    167      -5.0374      2.00000
    168      -4.9987      2.00000
    169      -4.9863      2.00000
    170      -4.9370      2.00000
    171      -4.9214      2.00000
    172      -4.8850      2.00000
    173      -4.8645      2.00000
    174      -4.8554      2.00000
    175      -4.8058      2.00000
    176      -4.7936      2.00000
    177      -4.7915      2.00000
    178      -4.7479      2.00000
    179      -4.7416      2.00000
    180      -4.7067      2.00000
    181      -4.6708      2.00000
    182      -4.6506      2.00000
    183      -4.6266      2.00000
    184      -4.6142      2.00000
    185      -4.6104      2.00000
    186      -4.5785      2.00000
    187      -4.5698      2.00000
    188      -4.5578      2.00000
    189      -4.5419      2.00000
    190      -4.5139      2.00000
    191      -4.4783      2.00000
    192      -4.4586      2.00000
    193      -4.4398      2.00000
    194      -4.4228      2.00000
    195      -4.3906      2.00000
    196      -4.3642      2.00000
    197      -4.3453      2.00000
    198      -4.3385      2.00000
    199      -4.3158      2.00000
    200      -4.2655      2.00000
    201      -4.2374      2.00000
    202      -4.1913      2.00000
    203      -4.1812      2.00000
    204      -4.1667      2.00000
    205      -4.1508      2.00000
    206      -4.1473      2.00000
    207      -4.1109      2.00000
    208      -4.0965      2.00000
    209      -4.0816      2.00000
    210      -4.0441      2.00000
    211      -4.0239      2.00000
    212      -4.0175      2.00000
    213      -3.9768      2.00000
    214      -3.9085      2.00000
    215      -3.8949      2.00000
    216      -3.8737      2.00000
    217      -3.8543      2.00000
    218      -3.8275      2.00000
    219      -3.8086      2.00000
    220      -3.7910      2.00000
    221      -3.7635      2.00000
    222      -3.7554      2.00000
    223      -3.7068      2.00000
    224      -3.6692      2.00000
    225      -3.6642      2.00000
    226      -3.6540      2.00000
    227      -3.6272      2.00000
    228      -3.6246      2.00000
    229      -3.6098      2.00000
    230      -3.5795      2.00000
    231      -3.5526      2.00000
    232      -3.5039      2.00000
    233      -3.4869      2.00000
    234      -3.4793      2.00000
    235      -3.4548      2.00000
    236      -3.4517      2.00000
    237      -3.4316      2.00000
    238      -3.4195      2.00000
    239      -3.4127      2.00000
    240      -3.3742      2.00000
    241      -3.3620      2.00000
    242      -3.3237      2.00000
    243      -3.3100      2.00000
    244      -3.2522      2.00000
    245      -3.2356      2.00000
    246      -3.2058      2.00000
    247      -3.2003      2.00000
    248      -3.1866      2.00000
    249      -3.1509      2.00000
    250      -3.1249      2.00000
    251      -3.1080      2.00000
    252      -3.0841      2.00000
    253      -3.0625      2.00000
    254      -3.0223      2.00000
    255      -3.0212      2.00000
    256      -2.9932      2.00000
    257      -2.9898      2.00000
    258      -2.9795      2.00000
    259      -2.9639      2.00000
    260      -2.9498      2.00000
    261      -2.9364      2.00000
    262      -2.9008      2.00000
    263      -2.8798      2.00000
    264      -2.8421      2.00000
    265      -2.8029      2.00000
    266      -2.7807      2.00001
    267      -2.7425      2.00002
    268      -2.7281      2.00003
    269      -2.6895      2.00010
    270      -2.6555      2.00026
    271      -2.6353      2.00044
    272      -2.6032      2.00099
    273      -2.5566      2.00290
    274      -2.5489      2.00343
    275      -2.5142      2.00692
    276      -2.3867      2.04622
    277      -2.3391      2.06618
    278      -2.2669      2.05029
    279      -2.2353      2.00020
    280      -2.1680      1.74645
    281       2.7094     -0.00000
    282       3.0888     -0.00000
    283       3.5773      0.00000
    284       3.9707      0.00000
    285       4.3470      0.00000
    286       4.3779      0.00000
    287       4.5054      0.00000
    288       4.6347      0.00000
    289       4.7130      0.00000
    290       4.8461      0.00000
    291       5.0005      0.00000
    292       5.0504      0.00000
    293       5.0953      0.00000
    294       5.2522      0.00000
    295       5.2799      0.00000
    296       5.3274      0.00000
    297       5.3785      0.00000
    298       5.4116      0.00000
    299       5.5116      0.00000
    300       5.5887      0.00000
    301       5.6282      0.00000
    302       5.6900      0.00000
    303       5.7766      0.00000
    304       5.8646      0.00000
    305       5.8907      0.00000
    306       5.9186      0.00000
    307       5.9866      0.00000
    308       6.0358      0.00000
    309       6.1041      0.00000
    310       6.1701      0.00000
    311       6.1882      0.00000
    312       6.2465      0.00000
    313       6.3091      0.00000
    314       6.3689      0.00000
    315       6.4089      0.00000
    316       6.4213      0.00000
    317       6.4574      0.00000
    318       6.5135      0.00000
    319       6.5157      0.00000
    320       6.5531      0.00000
    321       6.5999      0.00000
    322       6.6125      0.00000
    323       6.6228      0.00000
    324       6.6726      0.00000
    325       6.6781      0.00000
    326       6.7037      0.00000
    327       6.7645      0.00000
    328       6.7944      0.00000
    329       6.8130      0.00000
    330       6.8602      0.00000
    331       6.8837      0.00000
    332       6.9228      0.00000
    333       6.9366      0.00000
    334       6.9697      0.00000
    335       7.0181      0.00000
    336       7.0371      0.00000
    337       7.0657      0.00000
    338       7.0785      0.00000
    339       7.1009      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.2203      2.00000
      2     -22.1377      2.00000
      3     -21.6608      2.00000
      4     -21.6185      2.00000
      5     -21.5517      2.00000
      6     -21.5061      2.00000
      7     -21.4009      2.00000
      8     -21.3535      2.00000
      9     -21.3197      2.00000
     10     -21.2824      2.00000
     11     -21.2478      2.00000
     12     -21.2367      2.00000
     13     -21.2178      2.00000
     14     -21.1813      2.00000
     15     -21.1623      2.00000
     16     -21.1204      2.00000
     17     -20.9921      2.00000
     18     -20.8964      2.00000
     19     -20.8353      2.00000
     20     -20.8181      2.00000
     21     -20.7627      2.00000
     22     -20.7194      2.00000
     23     -20.6258      2.00000
     24     -20.5806      2.00000
     25     -20.5487      2.00000
     26     -20.4772      2.00000
     27     -20.4661      2.00000
     28     -20.4427      2.00000
     29     -20.3862      2.00000
     30     -20.3265      2.00000
     31     -20.2671      2.00000
     32     -20.2584      2.00000
     33     -20.2293      2.00000
     34     -20.1840      2.00000
     35     -20.1731      2.00000
     36     -20.1172      2.00000
     37     -20.0555      2.00000
     38     -20.0407      2.00000
     39     -19.9881      2.00000
     40     -19.9447      2.00000
     41     -19.9248      2.00000
     42     -19.9166      2.00000
     43     -19.8797      2.00000
     44     -19.8548      2.00000
     45     -19.8282      2.00000
     46     -19.8048      2.00000
     47     -19.7999      2.00000
     48     -19.7838      2.00000
     49     -19.7749      2.00000
     50     -19.7648      2.00000
     51     -19.7479      2.00000
     52     -19.7433      2.00000
     53     -19.7399      2.00000
     54     -19.7263      2.00000
     55     -19.7195      2.00000
     56     -19.6980      2.00000
     57     -19.6957      2.00000
     58     -19.6751      2.00000
     59     -19.6716      2.00000
     60     -19.6564      2.00000
     61     -19.6513      2.00000
     62     -19.6439      2.00000
     63     -19.6229      2.00000
     64     -19.6113      2.00000
     65     -19.5687      2.00000
     66     -19.5282      2.00000
     67     -19.4234      2.00000
     68     -19.3714      2.00000
     69     -19.2702      2.00000
     70     -19.0541      2.00000
     71     -11.3396      2.00000
     72     -11.2224      2.00000
     73     -11.0033      2.00000
     74     -10.9004      2.00000
     75     -10.8300      2.00000
     76     -10.7391      2.00000
     77     -10.5795      2.00000
     78     -10.5393      2.00000
     79     -10.5365      2.00000
     80     -10.4478      2.00000
     81     -10.4071      2.00000
     82     -10.3830      2.00000
     83     -10.3369      2.00000
     84     -10.1582      2.00000
     85     -10.0922      2.00000
     86      -9.8320      2.00000
     87      -9.7903      2.00000
     88      -9.6260      2.00000
     89      -9.4484      2.00000
     90      -9.2865      2.00000
     91      -9.2005      2.00000
     92      -9.1728      2.00000
     93      -9.0555      2.00000
     94      -9.0389      2.00000
     95      -9.0156      2.00000
     96      -8.9790      2.00000
     97      -8.9163      2.00000
     98      -8.8834      2.00000
     99      -8.8144      2.00000
    100      -8.7174      2.00000
    101      -8.6810      2.00000
    102      -8.5245      2.00000
    103      -8.3702      2.00000
    104      -8.3273      2.00000
    105      -8.2846      2.00000
    106      -8.2178      2.00000
    107      -8.1448      2.00000
    108      -8.0981      2.00000
    109      -8.0721      2.00000
    110      -8.0117      2.00000
    111      -7.9972      2.00000
    112      -7.9703      2.00000
    113      -7.8994      2.00000
    114      -7.8759      2.00000
    115      -7.8386      2.00000
    116      -7.8284      2.00000
    117      -7.8083      2.00000
    118      -7.7796      2.00000
    119      -7.7644      2.00000
    120      -7.7270      2.00000
    121      -7.6764      2.00000
    122      -7.6623      2.00000
    123      -7.6332      2.00000
    124      -7.6203      2.00000
    125      -7.5974      2.00000
    126      -7.5534      2.00000
    127      -7.5415      2.00000
    128      -7.5230      2.00000
    129      -7.4964      2.00000
    130      -7.4443      2.00000
    131      -7.4387      2.00000
    132      -7.3985      2.00000
    133      -7.3875      2.00000
    134      -7.3509      2.00000
    135      -7.3011      2.00000
    136      -7.2549      2.00000
    137      -7.1912      2.00000
    138      -6.9069      2.00000
    139      -6.8090      2.00000
    140      -6.7697      2.00000
    141      -6.6270      2.00000
    142      -6.3653      2.00000
    143      -6.0735      2.00000
    144      -5.8673      2.00000
    145      -5.7811      2.00000
    146      -5.7277      2.00000
    147      -5.6901      2.00000
    148      -5.5750      2.00000
    149      -5.5600      2.00000
    150      -5.4803      2.00000
    151      -5.4322      2.00000
    152      -5.4300      2.00000
    153      -5.3863      2.00000
    154      -5.3827      2.00000
    155      -5.3395      2.00000
    156      -5.3019      2.00000
    157      -5.2829      2.00000
    158      -5.2441      2.00000
    159      -5.2187      2.00000
    160      -5.2027      2.00000
    161      -5.1781      2.00000
    162      -5.1606      2.00000
    163      -5.1351      2.00000
    164      -5.0839      2.00000
    165      -5.0781      2.00000
    166      -5.0726      2.00000
    167      -5.0397      2.00000
    168      -5.0134      2.00000
    169      -4.9966      2.00000
    170      -4.9791      2.00000
    171      -4.9625      2.00000
    172      -4.9493      2.00000
    173      -4.9149      2.00000
    174      -4.9057      2.00000
    175      -4.8484      2.00000
    176      -4.8229      2.00000
    177      -4.8007      2.00000
    178      -4.7356      2.00000
    179      -4.7165      2.00000
    180      -4.7095      2.00000
    181      -4.6959      2.00000
    182      -4.6663      2.00000
    183      -4.6398      2.00000
    184      -4.6165      2.00000
    185      -4.6075      2.00000
    186      -4.5983      2.00000
    187      -4.5728      2.00000
    188      -4.5574      2.00000
    189      -4.5219      2.00000
    190      -4.5126      2.00000
    191      -4.4763      2.00000
    192      -4.4598      2.00000
    193      -4.4396      2.00000
    194      -4.3838      2.00000
    195      -4.3652      2.00000
    196      -4.3476      2.00000
    197      -4.3283      2.00000
    198      -4.2980      2.00000
    199      -4.2727      2.00000
    200      -4.2393      2.00000
    201      -4.2075      2.00000
    202      -4.1806      2.00000
    203      -4.1738      2.00000
    204      -4.1507      2.00000
    205      -4.1302      2.00000
    206      -4.0869      2.00000
    207      -4.0790      2.00000
    208      -4.0676      2.00000
    209      -4.0446      2.00000
    210      -4.0125      2.00000
    211      -4.0082      2.00000
    212      -3.9848      2.00000
    213      -3.9645      2.00000
    214      -3.9406      2.00000
    215      -3.9290      2.00000
    216      -3.9077      2.00000
    217      -3.8569      2.00000
    218      -3.8520      2.00000
    219      -3.8416      2.00000
    220      -3.8167      2.00000
    221      -3.7946      2.00000
    222      -3.7691      2.00000
    223      -3.7586      2.00000
    224      -3.7437      2.00000
    225      -3.7123      2.00000
    226      -3.6716      2.00000
    227      -3.6332      2.00000
    228      -3.6262      2.00000
    229      -3.6197      2.00000
    230      -3.5976      2.00000
    231      -3.5682      2.00000
    232      -3.5441      2.00000
    233      -3.5353      2.00000
    234      -3.5056      2.00000
    235      -3.4934      2.00000
    236      -3.4645      2.00000
    237      -3.4412      2.00000
    238      -3.4212      2.00000
    239      -3.4078      2.00000
    240      -3.3483      2.00000
    241      -3.3140      2.00000
    242      -3.2825      2.00000
    243      -3.2744      2.00000
    244      -3.2656      2.00000
    245      -3.2151      2.00000
    246      -3.2019      2.00000
    247      -3.1950      2.00000
    248      -3.1437      2.00000
    249      -3.1284      2.00000
    250      -3.1111      2.00000
    251      -3.0817      2.00000
    252      -3.0723      2.00000
    253      -3.0698      2.00000
    254      -3.0461      2.00000
    255      -3.0250      2.00000
    256      -3.0109      2.00000
    257      -2.9871      2.00000
    258      -2.9637      2.00000
    259      -2.9481      2.00000
    260      -2.9351      2.00000
    261      -2.9008      2.00000
    262      -2.8841      2.00000
    263      -2.8739      2.00000
    264      -2.8499      2.00000
    265      -2.7952      2.00000
    266      -2.7755      2.00001
    267      -2.7515      2.00001
    268      -2.7365      2.00002
    269      -2.6807      2.00013
    270      -2.6612      2.00022
    271      -2.6431      2.00036
    272      -2.6217      2.00062
    273      -2.5985      2.00111
    274      -2.5624      2.00256
    275      -2.5235      2.00578
    276      -2.3638      2.05664
    277      -2.3611      2.05783
    278      -2.2948      2.06843
    279      -2.2429      2.01569
    280      -2.1662      1.73660
    281       2.9969     -0.00000
    282       3.4735      0.00000
    283       3.5907      0.00000
    284       3.6827      0.00000
    285       4.0527      0.00000
    286       4.1953      0.00000
    287       4.4937      0.00000
    288       4.6282      0.00000
    289       4.7091      0.00000
    290       4.7641      0.00000
    291       4.8515      0.00000
    292       4.8788      0.00000
    293       5.0504      0.00000
    294       5.1050      0.00000
    295       5.1841      0.00000
    296       5.3542      0.00000
    297       5.4478      0.00000
    298       5.5557      0.00000
    299       5.6087      0.00000
    300       5.6671      0.00000
    301       5.7534      0.00000
    302       5.7711      0.00000
    303       5.8305      0.00000
    304       5.8478      0.00000
    305       5.9298      0.00000
    306       5.9689      0.00000
    307       6.0746      0.00000
    308       6.0824      0.00000
    309       6.1056      0.00000
    310       6.1331      0.00000
    311       6.1864      0.00000
    312       6.2323      0.00000
    313       6.2614      0.00000
    314       6.2919      0.00000
    315       6.3752      0.00000
    316       6.4642      0.00000
    317       6.4830      0.00000
    318       6.5325      0.00000
    319       6.5492      0.00000
    320       6.5710      0.00000
    321       6.6139      0.00000
    322       6.6400      0.00000
    323       6.6683      0.00000
    324       6.7012      0.00000
    325       6.7496      0.00000
    326       6.7839      0.00000
    327       6.8145      0.00000
    328       6.8385      0.00000
    329       6.8522      0.00000
    330       6.8740      0.00000
    331       6.9010      0.00000
    332       6.9132      0.00000
    333       6.9387      0.00000
    334       6.9533      0.00000
    335       6.9835      0.00000
    336       6.9966      0.00000
    337       7.0478      0.00000
    338       7.0616      0.00000
    339       7.0885      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.2212      2.00000
      2     -22.1419      2.00000
      3     -21.6470      2.00000
      4     -21.6144      2.00000
      5     -21.5367      2.00000
      6     -21.4685      2.00000
      7     -21.4511      2.00000
      8     -21.3533      2.00000
      9     -21.2967      2.00000
     10     -21.2809      2.00000
     11     -21.2642      2.00000
     12     -21.2289      2.00000
     13     -21.2161      2.00000
     14     -21.1809      2.00000
     15     -21.1717      2.00000
     16     -21.1528      2.00000
     17     -20.9964      2.00000
     18     -20.9907      2.00000
     19     -20.8549      2.00000
     20     -20.8069      2.00000
     21     -20.7234      2.00000
     22     -20.6222      2.00000
     23     -20.5858      2.00000
     24     -20.5487      2.00000
     25     -20.5142      2.00000
     26     -20.5034      2.00000
     27     -20.4748      2.00000
     28     -20.4548      2.00000
     29     -20.4222      2.00000
     30     -20.3528      2.00000
     31     -20.2967      2.00000
     32     -20.2693      2.00000
     33     -20.2557      2.00000
     34     -20.1969      2.00000
     35     -20.1644      2.00000
     36     -20.1124      2.00000
     37     -20.0503      2.00000
     38     -20.0260      2.00000
     39     -19.9960      2.00000
     40     -19.9556      2.00000
     41     -19.9211      2.00000
     42     -19.9004      2.00000
     43     -19.8765      2.00000
     44     -19.8547      2.00000
     45     -19.8211      2.00000
     46     -19.8029      2.00000
     47     -19.7872      2.00000
     48     -19.7709      2.00000
     49     -19.7672      2.00000
     50     -19.7520      2.00000
     51     -19.7491      2.00000
     52     -19.7422      2.00000
     53     -19.7269      2.00000
     54     -19.7149      2.00000
     55     -19.7059      2.00000
     56     -19.7017      2.00000
     57     -19.6925      2.00000
     58     -19.6871      2.00000
     59     -19.6771      2.00000
     60     -19.6719      2.00000
     61     -19.6586      2.00000
     62     -19.6346      2.00000
     63     -19.6130      2.00000
     64     -19.5811      2.00000
     65     -19.5703      2.00000
     66     -19.5405      2.00000
     67     -19.4436      2.00000
     68     -19.4420      2.00000
     69     -19.2518      2.00000
     70     -19.0469      2.00000
     71     -11.3552      2.00000
     72     -11.2921      2.00000
     73     -11.0438      2.00000
     74     -10.9438      2.00000
     75     -10.7672      2.00000
     76     -10.6280      2.00000
     77     -10.5647      2.00000
     78     -10.4788      2.00000
     79     -10.4669      2.00000
     80     -10.4288      2.00000
     81     -10.3982      2.00000
     82     -10.3668      2.00000
     83     -10.3208      2.00000
     84     -10.2776      2.00000
     85      -9.9823      2.00000
     86      -9.9757      2.00000
     87      -9.8974      2.00000
     88      -9.5820      2.00000
     89      -9.5664      2.00000
     90      -9.1756      2.00000
     91      -9.1406      2.00000
     92      -9.1068      2.00000
     93      -9.0884      2.00000
     94      -9.0563      2.00000
     95      -9.0393      2.00000
     96      -8.9959      2.00000
     97      -8.9104      2.00000
     98      -8.8665      2.00000
     99      -8.7256      2.00000
    100      -8.6322      2.00000
    101      -8.5307      2.00000
    102      -8.5016      2.00000
    103      -8.4414      2.00000
    104      -8.3847      2.00000
    105      -8.3181      2.00000
    106      -8.2752      2.00000
    107      -8.2335      2.00000
    108      -8.1621      2.00000
    109      -8.1441      2.00000
    110      -8.0642      2.00000
    111      -8.0052      2.00000
    112      -7.9843      2.00000
    113      -7.9333      2.00000
    114      -7.8965      2.00000
    115      -7.8629      2.00000
    116      -7.8209      2.00000
    117      -7.8006      2.00000
    118      -7.7714      2.00000
    119      -7.7539      2.00000
    120      -7.7039      2.00000
    121      -7.7022      2.00000
    122      -7.6599      2.00000
    123      -7.6298      2.00000
    124      -7.6083      2.00000
    125      -7.5602      2.00000
    126      -7.5543      2.00000
    127      -7.5497      2.00000
    128      -7.5176      2.00000
    129      -7.4842      2.00000
    130      -7.4634      2.00000
    131      -7.4546      2.00000
    132      -7.4176      2.00000
    133      -7.3701      2.00000
    134      -7.3274      2.00000
    135      -7.3047      2.00000
    136      -7.2749      2.00000
    137      -7.1314      2.00000
    138      -6.8819      2.00000
    139      -6.8503      2.00000
    140      -6.7710      2.00000
    141      -6.6887      2.00000
    142      -6.3135      2.00000
    143      -6.0679      2.00000
    144      -5.9068      2.00000
    145      -5.7250      2.00000
    146      -5.6533      2.00000
    147      -5.5578      2.00000
    148      -5.5421      2.00000
    149      -5.5183      2.00000
    150      -5.4665      2.00000
    151      -5.4461      2.00000
    152      -5.4186      2.00000
    153      -5.4004      2.00000
    154      -5.3596      2.00000
    155      -5.3490      2.00000
    156      -5.3331      2.00000
    157      -5.3256      2.00000
    158      -5.3009      2.00000
    159      -5.2595      2.00000
    160      -5.2218      2.00000
    161      -5.1596      2.00000
    162      -5.1379      2.00000
    163      -5.1130      2.00000
    164      -5.0839      2.00000
    165      -5.0805      2.00000
    166      -5.0604      2.00000
    167      -5.0274      2.00000
    168      -4.9898      2.00000
    169      -4.9813      2.00000
    170      -4.9602      2.00000
    171      -4.9392      2.00000
    172      -4.9289      2.00000
    173      -4.8939      2.00000
    174      -4.8808      2.00000
    175      -4.8426      2.00000
    176      -4.7960      2.00000
    177      -4.7792      2.00000
    178      -4.7766      2.00000
    179      -4.7507      2.00000
    180      -4.7355      2.00000
    181      -4.7279      2.00000
    182      -4.6774      2.00000
    183      -4.6632      2.00000
    184      -4.6542      2.00000
    185      -4.6247      2.00000
    186      -4.6171      2.00000
    187      -4.5874      2.00000
    188      -4.5719      2.00000
    189      -4.5138      2.00000
    190      -4.4976      2.00000
    191      -4.4810      2.00000
    192      -4.4500      2.00000
    193      -4.4251      2.00000
    194      -4.4245      2.00000
    195      -4.4151      2.00000
    196      -4.3845      2.00000
    197      -4.3433      2.00000
    198      -4.3187      2.00000
    199      -4.2897      2.00000
    200      -4.2544      2.00000
    201      -4.2118      2.00000
    202      -4.1734      2.00000
    203      -4.1671      2.00000
    204      -4.1418      2.00000
    205      -4.1088      2.00000
    206      -4.0963      2.00000
    207      -4.0775      2.00000
    208      -4.0737      2.00000
    209      -4.0230      2.00000
    210      -4.0189      2.00000
    211      -4.0011      2.00000
    212      -3.9708      2.00000
    213      -3.9475      2.00000
    214      -3.9430      2.00000
    215      -3.9344      2.00000
    216      -3.9010      2.00000
    217      -3.8847      2.00000
    218      -3.8454      2.00000
    219      -3.8382      2.00000
    220      -3.8216      2.00000
    221      -3.8073      2.00000
    222      -3.7791      2.00000
    223      -3.7381      2.00000
    224      -3.7196      2.00000
    225      -3.7102      2.00000
    226      -3.6650      2.00000
    227      -3.6531      2.00000
    228      -3.6186      2.00000
    229      -3.6105      2.00000
    230      -3.5758      2.00000
    231      -3.5694      2.00000
    232      -3.5131      2.00000
    233      -3.5056      2.00000
    234      -3.4855      2.00000
    235      -3.4590      2.00000
    236      -3.4293      2.00000
    237      -3.3995      2.00000
    238      -3.3907      2.00000
    239      -3.3840      2.00000
    240      -3.3422      2.00000
    241      -3.3126      2.00000
    242      -3.2657      2.00000
    243      -3.2553      2.00000
    244      -3.2428      2.00000
    245      -3.2277      2.00000
    246      -3.2130      2.00000
    247      -3.2030      2.00000
    248      -3.1741      2.00000
    249      -3.1548      2.00000
    250      -3.1350      2.00000
    251      -3.1105      2.00000
    252      -3.1080      2.00000
    253      -3.0768      2.00000
    254      -3.0613      2.00000
    255      -3.0529      2.00000
    256      -3.0098      2.00000
    257      -2.9923      2.00000
    258      -2.9793      2.00000
    259      -2.9399      2.00000
    260      -2.9305      2.00000
    261      -2.9031      2.00000
    262      -2.8940      2.00000
    263      -2.8787      2.00000
    264      -2.8498      2.00000
    265      -2.8274      2.00000
    266      -2.8117      2.00000
    267      -2.7444      2.00002
    268      -2.7003      2.00007
    269      -2.6821      2.00012
    270      -2.6796      2.00013
    271      -2.6435      2.00035
    272      -2.6307      2.00049
    273      -2.5903      2.00135
    274      -2.5594      2.00273
    275      -2.5116      2.00728
    276      -2.3916      2.04393
    277      -2.3452      2.06414
    278      -2.2737      2.05662
    279      -2.2373      2.00451
    280      -2.1940      1.87063
    281       3.2272     -0.00000
    282       3.3182      0.00000
    283       3.5571      0.00000
    284       3.5891      0.00000
    285       4.0029      0.00000
    286       4.2019      0.00000
    287       4.4552      0.00000
    288       4.5725      0.00000
    289       4.6529      0.00000
    290       4.6979      0.00000
    291       4.8533      0.00000
    292       4.9997      0.00000
    293       5.0947      0.00000
    294       5.1634      0.00000
    295       5.3139      0.00000
    296       5.4054      0.00000
    297       5.4818      0.00000
    298       5.5418      0.00000
    299       5.6259      0.00000
    300       5.6442      0.00000
    301       5.7382      0.00000
    302       5.7813      0.00000
    303       5.8016      0.00000
    304       5.8319      0.00000
    305       5.8911      0.00000
    306       5.9110      0.00000
    307       5.9819      0.00000
    308       6.0528      0.00000
    309       6.0958      0.00000
    310       6.1739      0.00000
    311       6.2027      0.00000
    312       6.2470      0.00000
    313       6.2706      0.00000
    314       6.3661      0.00000
    315       6.3875      0.00000
    316       6.4458      0.00000
    317       6.4684      0.00000
    318       6.4909      0.00000
    319       6.5015      0.00000
    320       6.5503      0.00000
    321       6.5799      0.00000
    322       6.6121      0.00000
    323       6.6517      0.00000
    324       6.6783      0.00000
    325       6.7158      0.00000
    326       6.7513      0.00000
    327       6.7654      0.00000
    328       6.8221      0.00000
    329       6.8513      0.00000
    330       6.8946      0.00000
    331       6.9048      0.00000
    332       6.9521      0.00000
    333       6.9725      0.00000
    334       6.9877      0.00000
    335       7.0111      0.00000
    336       7.0798      0.00000
    337       7.0929      0.00000
    338       7.1124      0.00000
    339       7.1291      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.2191      2.00000
      2     -22.1293      2.00000
      3     -21.6021      2.00000
      4     -21.5545      2.00000
      5     -21.5137      2.00000
      6     -21.4872      2.00000
      7     -21.4632      2.00000
      8     -21.4272      2.00000
      9     -21.4104      2.00000
     10     -21.3771      2.00000
     11     -21.2945      2.00000
     12     -21.2557      2.00000
     13     -21.2026      2.00000
     14     -21.1858      2.00000
     15     -21.1072      2.00000
     16     -21.0530      2.00000
     17     -20.9839      2.00000
     18     -20.9246      2.00000
     19     -20.8326      2.00000
     20     -20.8228      2.00000
     21     -20.7690      2.00000
     22     -20.6960      2.00000
     23     -20.6642      2.00000
     24     -20.5963      2.00000
     25     -20.5427      2.00000
     26     -20.4895      2.00000
     27     -20.4443      2.00000
     28     -20.3692      2.00000
     29     -20.3361      2.00000
     30     -20.3242      2.00000
     31     -20.2837      2.00000
     32     -20.2280      2.00000
     33     -20.1621      2.00000
     34     -20.1493      2.00000
     35     -20.1179      2.00000
     36     -20.0801      2.00000
     37     -20.0652      2.00000
     38     -20.0442      2.00000
     39     -20.0137      2.00000
     40     -19.9924      2.00000
     41     -19.9831      2.00000
     42     -19.9150      2.00000
     43     -19.8912      2.00000
     44     -19.8442      2.00000
     45     -19.8128      2.00000
     46     -19.8039      2.00000
     47     -19.7924      2.00000
     48     -19.7847      2.00000
     49     -19.7732      2.00000
     50     -19.7687      2.00000
     51     -19.7541      2.00000
     52     -19.7411      2.00000
     53     -19.7298      2.00000
     54     -19.7222      2.00000
     55     -19.7209      2.00000
     56     -19.7091      2.00000
     57     -19.7014      2.00000
     58     -19.6904      2.00000
     59     -19.6763      2.00000
     60     -19.6715      2.00000
     61     -19.6640      2.00000
     62     -19.6472      2.00000
     63     -19.6107      2.00000
     64     -19.5808      2.00000
     65     -19.5734      2.00000
     66     -19.5502      2.00000
     67     -19.4453      2.00000
     68     -19.4380      2.00000
     69     -19.2545      2.00000
     70     -19.0535      2.00000
     71     -11.1723      2.00000
     72     -11.0658      2.00000
     73     -10.9868      2.00000
     74     -10.9517      2.00000
     75     -10.9295      2.00000
     76     -10.7742      2.00000
     77     -10.7258      2.00000
     78     -10.6228      2.00000
     79     -10.5666      2.00000
     80     -10.5545      2.00000
     81     -10.4465      2.00000
     82     -10.3019      2.00000
     83     -10.2163      2.00000
     84     -10.1379      2.00000
     85     -10.0494      2.00000
     86      -9.7954      2.00000
     87      -9.7055      2.00000
     88      -9.6299      2.00000
     89      -9.5652      2.00000
     90      -9.3611      2.00000
     91      -9.2880      2.00000
     92      -9.1997      2.00000
     93      -9.0811      2.00000
     94      -8.9761      2.00000
     95      -8.9529      2.00000
     96      -8.9107      2.00000
     97      -8.8016      2.00000
     98      -8.7443      2.00000
     99      -8.6580      2.00000
    100      -8.6443      2.00000
    101      -8.5837      2.00000
    102      -8.5483      2.00000
    103      -8.4785      2.00000
    104      -8.4747      2.00000
    105      -8.3525      2.00000
    106      -8.3123      2.00000
    107      -8.2828      2.00000
    108      -8.2790      2.00000
    109      -8.1791      2.00000
    110      -8.0363      2.00000
    111      -7.9697      2.00000
    112      -7.9542      2.00000
    113      -7.9394      2.00000
    114      -7.8208      2.00000
    115      -7.7946      2.00000
    116      -7.7892      2.00000
    117      -7.7621      2.00000
    118      -7.7462      2.00000
    119      -7.7165      2.00000
    120      -7.6931      2.00000
    121      -7.6800      2.00000
    122      -7.6680      2.00000
    123      -7.6332      2.00000
    124      -7.6188      2.00000
    125      -7.5924      2.00000
    126      -7.5799      2.00000
    127      -7.5578      2.00000
    128      -7.5298      2.00000
    129      -7.5113      2.00000
    130      -7.4746      2.00000
    131      -7.4465      2.00000
    132      -7.4218      2.00000
    133      -7.3679      2.00000
    134      -7.3506      2.00000
    135      -7.3348      2.00000
    136      -7.2838      2.00000
    137      -7.2040      2.00000
    138      -6.8548      2.00000
    139      -6.8168      2.00000
    140      -6.7761      2.00000
    141      -6.6721      2.00000
    142      -6.3622      2.00000
    143      -6.0709      2.00000
    144      -5.8170      2.00000
    145      -5.7204      2.00000
    146      -5.6123      2.00000
    147      -5.5927      2.00000
    148      -5.5806      2.00000
    149      -5.5325      2.00000
    150      -5.4746      2.00000
    151      -5.4257      2.00000
    152      -5.3954      2.00000
    153      -5.3665      2.00000
    154      -5.3634      2.00000
    155      -5.3390      2.00000
    156      -5.3218      2.00000
    157      -5.2888      2.00000
    158      -5.2761      2.00000
    159      -5.2244      2.00000
    160      -5.1914      2.00000
    161      -5.1832      2.00000
    162      -5.1713      2.00000
    163      -5.1434      2.00000
    164      -5.1007      2.00000
    165      -5.0878      2.00000
    166      -5.0830      2.00000
    167      -5.0374      2.00000
    168      -5.0249      2.00000
    169      -5.0062      2.00000
    170      -4.9777      2.00000
    171      -4.9685      2.00000
    172      -4.9069      2.00000
    173      -4.8917      2.00000
    174      -4.8567      2.00000
    175      -4.8221      2.00000
    176      -4.8170      2.00000
    177      -4.7944      2.00000
    178      -4.7762      2.00000
    179      -4.7518      2.00000
    180      -4.7296      2.00000
    181      -4.7169      2.00000
    182      -4.6919      2.00000
    183      -4.6809      2.00000
    184      -4.6623      2.00000
    185      -4.6449      2.00000
    186      -4.6085      2.00000
    187      -4.5997      2.00000
    188      -4.5646      2.00000
    189      -4.5526      2.00000
    190      -4.5279      2.00000
    191      -4.4790      2.00000
    192      -4.4702      2.00000
    193      -4.4172      2.00000
    194      -4.4041      2.00000
    195      -4.3927      2.00000
    196      -4.3556      2.00000
    197      -4.2810      2.00000
    198      -4.2677      2.00000
    199      -4.2381      2.00000
    200      -4.2132      2.00000
    201      -4.1922      2.00000
    202      -4.1472      2.00000
    203      -4.1401      2.00000
    204      -4.1253      2.00000
    205      -4.1105      2.00000
    206      -4.0841      2.00000
    207      -4.0726      2.00000
    208      -4.0645      2.00000
    209      -4.0291      2.00000
    210      -4.0096      2.00000
    211      -3.9881      2.00000
    212      -3.9823      2.00000
    213      -3.9387      2.00000
    214      -3.9109      2.00000
    215      -3.9060      2.00000
    216      -3.8866      2.00000
    217      -3.8751      2.00000
    218      -3.8459      2.00000
    219      -3.8272      2.00000
    220      -3.8235      2.00000
    221      -3.8107      2.00000
    222      -3.7905      2.00000
    223      -3.7805      2.00000
    224      -3.7501      2.00000
    225      -3.7430      2.00000
    226      -3.7090      2.00000
    227      -3.6877      2.00000
    228      -3.6620      2.00000
    229      -3.6590      2.00000
    230      -3.6209      2.00000
    231      -3.6169      2.00000
    232      -3.5593      2.00000
    233      -3.5440      2.00000
    234      -3.5270      2.00000
    235      -3.4532      2.00000
    236      -3.4390      2.00000
    237      -3.4332      2.00000
    238      -3.3642      2.00000
    239      -3.3329      2.00000
    240      -3.3285      2.00000
    241      -3.3214      2.00000
    242      -3.2911      2.00000
    243      -3.2889      2.00000
    244      -3.2569      2.00000
    245      -3.2274      2.00000
    246      -3.1966      2.00000
    247      -3.1927      2.00000
    248      -3.1639      2.00000
    249      -3.1202      2.00000
    250      -3.0927      2.00000
    251      -3.0825      2.00000
    252      -3.0596      2.00000
    253      -3.0474      2.00000
    254      -3.0325      2.00000
    255      -3.0236      2.00000
    256      -3.0006      2.00000
    257      -2.9860      2.00000
    258      -2.9622      2.00000
    259      -2.9359      2.00000
    260      -2.9272      2.00000
    261      -2.9193      2.00000
    262      -2.9031      2.00000
    263      -2.8727      2.00000
    264      -2.8516      2.00000
    265      -2.8038      2.00000
    266      -2.7847      2.00000
    267      -2.7579      2.00001
    268      -2.7308      2.00003
    269      -2.6994      2.00007
    270      -2.6629      2.00021
    271      -2.6442      2.00035
    272      -2.6279      2.00053
    273      -2.6135      2.00077
    274      -2.5811      2.00168
    275      -2.5690      2.00221
    276      -2.3728      2.05263
    277      -2.3655      2.05590
    278      -2.2884      2.06599
    279      -2.2472      2.02336
    280      -2.1946      1.87344
    281       3.4275      0.00000
    282       3.5645      0.00000
    283       3.8774      0.00000
    284       3.9463      0.00000
    285       3.9888      0.00000
    286       4.0189      0.00000
    287       4.0636      0.00000
    288       4.3192      0.00000
    289       4.5403      0.00000
    290       4.6278      0.00000
    291       4.6905      0.00000
    292       4.7554      0.00000
    293       4.9576      0.00000
    294       5.0952      0.00000
    295       5.1589      0.00000
    296       5.2505      0.00000
    297       5.2963      0.00000
    298       5.3907      0.00000
    299       5.4349      0.00000
    300       5.5089      0.00000
    301       5.6021      0.00000
    302       5.7885      0.00000
    303       5.8744      0.00000
    304       5.9241      0.00000
    305       6.0707      0.00000
    306       6.1133      0.00000
    307       6.1528      0.00000
    308       6.2153      0.00000
    309       6.2361      0.00000
    310       6.3047      0.00000
    311       6.3739      0.00000
    312       6.3878      0.00000
    313       6.4150      0.00000
    314       6.4793      0.00000
    315       6.4923      0.00000
    316       6.5103      0.00000
    317       6.5433      0.00000
    318       6.5911      0.00000
    319       6.6054      0.00000
    320       6.6237      0.00000
    321       6.6676      0.00000
    322       6.7010      0.00000
    323       6.7150      0.00000
    324       6.7603      0.00000
    325       6.7770      0.00000
    326       6.8147      0.00000
    327       6.8488      0.00000
    328       6.8743      0.00000
    329       6.8960      0.00000
    330       6.9214      0.00000
    331       6.9550      0.00000
    332       6.9703      0.00000
    333       6.9888      0.00000
    334       7.0135      0.00000
    335       7.0300      0.00000
    336       7.0507      0.00000
    337       7.0791      0.00000
    338       7.1014      0.00000
    339       7.1479      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
 19.190  26.779  -0.002  -0.001  -0.001  -0.004  -0.002  -0.002
 26.779  37.373  -0.003  -0.001  -0.002  -0.006  -0.003  -0.003
 -0.002  -0.003   4.280  -0.000   0.000   7.982  -0.000   0.000
 -0.001  -0.001  -0.000   4.280  -0.000  -0.000   7.982  -0.000
 -0.001  -0.002   0.000  -0.000   4.280   0.000  -0.000   7.982
 -0.004  -0.006   7.982  -0.000   0.000  14.897  -0.001   0.000
 -0.002  -0.003  -0.000   7.982  -0.000  -0.001  14.896  -0.001
 -0.002  -0.003   0.000  -0.000   7.982   0.000  -0.001  14.897
 total augmentation occupancy for first ion, spin component:           1
 13.357  -7.078   0.195   0.006   0.075  -0.080  -0.004  -0.033
 -7.078   3.882  -0.114  -0.002  -0.042   0.046   0.002   0.019
  0.195  -0.114   5.979   0.059  -0.119  -1.967  -0.015   0.046
  0.006  -0.002   0.059   6.441   0.021  -0.015  -2.148  -0.009
  0.075  -0.042  -0.119   0.021   5.976   0.046  -0.009  -1.966
 -0.080   0.046  -1.967  -0.015   0.046   0.667   0.005  -0.018
 -0.004   0.002  -0.015  -2.148  -0.009   0.005   0.736   0.003
 -0.033   0.019   0.046  -0.009  -1.966  -0.018   0.003   0.666


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   483.59719   483.59719   483.59719
  Ewald   57645.03909 57457.00023-68965.40174   -18.02431   354.74342  -112.25004
  Hartree 67699.52774 67246.15568-56802.55324    29.68348   377.12125   -50.81458
  E(xc)   -2610.98736 -2609.43647 -2610.77293     0.76133    -0.18693    -0.42177
  Local  ************************117864.34021     9.87579  -745.56565   129.83444
  n-local  -803.04492  -796.66884  -782.51630   -10.44932    -3.25625     0.48405
  augment   336.30282   331.28920   329.96020    -0.12033     1.24736     2.00578
  Kinetic 10546.14456 10465.61290 10441.82146    -3.05984    18.89617    31.42443
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -16.0489968    -25.4898447    -41.5251516      8.6668060      2.9993646      0.2623130
  in kB      -11.5591557    -18.3588474    -29.9081431      6.2421946      2.1602673      0.1889287
  external PRESSURE =     -19.9420488 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
 -----------------------------------------------------------------------------------------------
   0.487E+01 0.112E+02 0.734E+02   -.443E+01 -.103E+02 -.734E+02   -.457E+00 -.791E+00 -.104E+00   0.210E-01 0.280E-01 0.247E+00
   0.235E+01 0.779E+01 0.231E+03   -.250E+01 -.761E+01 -.231E+03   0.783E-01 -.243E+00 -.379E+00   -.118E-02 -.659E-02 0.206E+00
   0.435E+02 0.574E+02 -.455E+03   -.433E+02 -.586E+02 0.455E+03   -.201E+00 0.127E+01 -.196E+00   0.238E-01 0.719E-01 -.311E-01
   0.228E+01 -.919E+01 0.508E+03   -.264E+01 0.118E+02 -.509E+03   0.290E+00 -.264E+01 0.144E+01   0.545E-01 -.538E-01 0.117E-01
   0.187E+02 -.123E+01 -.762E+02   -.158E+02 0.236E+01 0.768E+02   -.309E+01 -.723E+00 -.142E+01   0.767E-01 0.445E-01 0.280E+00
   0.817E+01 0.270E+00 0.375E+03   -.800E+01 -.936E-01 -.376E+03   -.182E+00 -.166E+00 0.185E+00   -.176E-01 0.282E-03 0.175E+00
   -.506E+01 0.802E+01 -.209E+03   -.102E+01 -.492E+01 0.211E+03   0.596E+01 -.333E+01 -.134E+01   -.662E-01 -.384E-02 0.189E+00
   -.111E+00 -.546E-01 0.743E+02   -.375E-01 -.104E+00 -.742E+02   0.382E-01 -.969E-02 -.706E-01   -.409E-02 -.425E-01 0.291E+00
   -.287E+00 0.564E+01 0.228E+03   0.155E+00 -.524E+01 -.228E+03   0.101E+00 -.387E+00 -.319E+00   -.517E-02 0.545E-02 0.202E+00
   0.319E+02 -.658E+02 -.442E+03   -.325E+02 0.646E+02 0.442E+03   0.473E+00 0.135E+01 -.197E+00   0.338E-01 -.390E-01 0.920E-01
   0.295E+01 -.142E+02 0.509E+03   -.333E+01 0.171E+02 -.511E+03   0.298E+00 -.276E+01 0.162E+01   -.399E-02 -.170E-01 -.144E-01
   0.107E+02 0.232E+01 -.104E+03   -.101E+02 -.282E+01 0.103E+03   -.185E+00 0.305E+00 0.869E+00   0.258E-01 -.149E-01 0.214E+00
   0.655E+01 -.215E+01 0.374E+03   -.659E+01 0.216E+01 -.374E+03   0.261E-01 -.625E-01 0.360E+00   -.508E-01 0.274E-01 0.139E+00
   0.633E+01 0.191E+02 -.271E+03   -.540E+01 -.183E+02 0.272E+03   -.955E+00 -.841E+00 -.124E+01   0.102E-01 -.296E-01 0.191E+00
   -.405E+01 -.156E+01 0.814E+02   0.415E+01 0.111E+01 -.819E+02   -.393E-01 0.396E+00 0.183E+00   -.255E-01 0.211E-01 0.237E+00
   -.650E+01 0.634E+01 0.227E+03   0.652E+01 -.609E+01 -.227E+03   0.609E-01 -.276E+00 0.171E+00   0.107E-01 -.121E-01 0.200E+00
   -.439E+02 0.899E+02 -.491E+03   0.411E+02 -.858E+02 0.489E+03   0.265E+01 -.410E+01 0.242E+01   -.261E-01 0.414E-01 0.416E-01
   -.587E+01 -.438E+01 0.511E+03   0.545E+01 0.715E+01 -.513E+03   0.431E+00 -.276E+01 0.149E+01   0.271E-01 -.471E-01 0.302E-02
   0.921E+00 -.166E+02 -.643E+02   -.146E+01 0.178E+02 0.638E+02   0.323E+00 -.366E+00 0.153E+00   -.528E-01 -.168E-01 0.246E+00
   -.123E+01 0.687E+00 0.381E+03   0.132E+01 -.681E+00 -.381E+03   -.283E-01 0.451E-01 -.439E+00   -.168E-01 -.161E-01 0.160E+00
   -.103E+02 -.233E+02 -.229E+03   0.131E+02 0.231E+02 0.227E+03   -.277E+01 0.204E+00 0.171E+01   0.113E-01 0.218E-01 0.146E+00
   -.294E+01 -.853E+01 0.749E+02   0.278E+01 0.756E+01 -.746E+02   0.129E+00 0.904E+00 -.276E+00   -.259E-01 -.261E-02 0.238E+00
   -.494E-01 0.454E+01 0.232E+03   0.427E+00 -.426E+01 -.233E+03   -.308E+00 -.238E+00 0.200E+00   0.540E-02 0.237E-01 0.192E+00
   -.395E+02 -.739E+02 -.467E+03   0.348E+02 0.751E+02 0.471E+03   0.474E+01 -.113E+01 -.417E+01   -.103E+00 -.106E+00 0.484E-01
   -.659E+01 -.674E+01 0.512E+03   0.605E+01 0.955E+01 -.514E+03   0.553E+00 -.275E+01 0.145E+01   0.453E-01 -.455E-01 0.284E-01
   -.395E+01 0.330E+01 -.103E+03   0.287E+01 -.485E+01 0.101E+03   0.141E+01 0.877E+00 0.231E+01   -.348E-01 -.141E-03 0.216E+00
   -.252E+01 -.644E+01 0.385E+03   0.247E+01 0.607E+01 -.385E+03   0.114E+00 0.388E+00 -.735E-01   0.336E-01 -.121E-01 0.100E+00
   -.275E+02 0.158E+02 -.282E+03   0.246E+02 -.165E+02 0.281E+03   0.293E+01 0.620E+00 0.113E+01   0.233E-03 -.264E-01 0.137E+00
   -.256E+02 0.211E+02 -.550E+03   0.291E+02 -.208E+02 0.547E+03   -.347E+01 -.251E+00 0.244E+01   -.122E-01 0.611E-01 -.309E-02
   -.120E+02 0.682E+02 -.567E+03   0.913E+01 -.671E+02 0.564E+03   0.294E+01 -.116E+01 0.268E+01   -.361E-01 0.122E+00 -.921E-02
   0.202E+02 -.289E+02 -.564E+03   -.136E+02 0.261E+02 0.560E+03   -.664E+01 0.288E+01 0.377E+01   0.556E-01 0.177E-01 -.122E-01
   0.765E+02 -.481E+02 0.903E+03   -.962E+02 0.411E+02 -.928E+03   0.198E+02 0.691E+01 0.253E+02   -.727E-01 -.518E-02 -.229E+00
   0.521E+02 -.246E+02 -.116E+03   -.624E+02 0.367E+02 0.129E+03   0.102E+02 -.122E+02 -.129E+02   0.565E-01 0.738E-01 0.383E+00
   0.108E+03 0.537E+01 0.458E+03   -.132E+03 -.712E+01 -.458E+03   0.240E+02 0.178E+01 -.460E+00   -.416E-03 0.974E-02 0.309E+00
   0.863E+02 0.997E+02 -.341E+03   -.948E+02 -.110E+03 0.322E+03   0.846E+01 0.997E+01 0.185E+02   -.981E-02 0.106E+00 0.233E+00
   -.380E+02 0.793E+02 0.863E+03   0.314E+02 -.109E+03 -.848E+03   0.661E+01 0.294E+02 -.146E+02   0.235E-01 -.323E-01 -.171E+00
   -.616E+02 -.286E+02 0.700E+02   0.799E+02 0.382E+02 -.793E+02   -.185E+02 -.982E+01 0.864E+01   0.494E-01 0.286E-01 0.459E+00
   -.857E+02 0.651E+01 0.447E+03   0.107E+03 -.906E+01 -.447E+03   -.211E+02 0.245E+01 -.292E+00   -.422E-01 -.933E-02 0.325E+00
   0.343E+02 -.265E+02 -.613E+03   -.268E+02 0.132E+02 0.629E+03   -.759E+01 0.135E+02 -.167E+02   0.229E-01 -.397E-01 0.157E+00
   0.168E+02 0.975E+02 0.708E+03   -.204E+02 -.120E+03 -.713E+03   0.374E+01 0.231E+02 0.416E+01   -.103E-03 -.245E-01 0.132E+00
   0.619E+02 -.862E+01 -.894E+02   -.754E+02 0.592E+01 0.732E+02   0.132E+02 0.206E+01 0.167E+02   -.703E-01 0.483E-02 0.398E+00
   0.167E+02 -.936E+02 0.641E+03   -.185E+02 0.115E+03 -.636E+03   0.174E+01 -.212E+02 -.463E+01   0.168E-01 -.258E-01 0.176E+00
   0.498E+02 -.874E+02 -.325E+03   -.549E+02 0.104E+03 0.341E+03   0.505E+01 -.170E+02 -.168E+02   0.231E-01 0.289E-01 0.307E+00
   -.212E+02 0.977E+02 0.159E+03   0.280E+02 -.119E+03 -.151E+03   -.677E+01 0.217E+02 -.918E+01   0.368E-01 0.327E-01 0.377E+00
   0.824E+02 0.907E+02 -.860E+03   -.857E+02 -.743E+02 0.891E+03   0.305E+01 -.165E+02 -.305E+02   0.833E-01 0.792E-01 -.134E-01
   -.255E+02 -.453E+02 0.303E+03   0.320E+02 0.585E+02 -.314E+03   -.657E+01 -.132E+02 0.105E+02   -.750E-02 0.665E-02 0.368E+00
   -.582E+02 0.112E+03 -.944E+03   0.622E+02 -.120E+03 0.967E+03   -.389E+01 0.739E+01 -.226E+02   -.344E-01 0.930E-01 -.288E-01
   0.896E+02 -.469E+02 0.892E+03   -.116E+03 0.425E+02 -.912E+03   0.262E+02 0.441E+01 0.203E+02   0.103E-01 0.487E-01 -.155E+00
   0.730E+02 -.459E+02 -.699E+02   -.885E+02 0.550E+02 0.789E+02   0.151E+02 -.895E+01 -.993E+01   0.810E-01 0.991E-03 0.438E+00
   0.103E+03 -.296E+00 0.455E+03   -.127E+03 -.117E+01 -.455E+03   0.241E+02 0.148E+01 -.588E+00   -.101E-01 0.369E-01 0.280E+00
   -.664E+02 -.121E+02 -.434E+03   0.838E+02 0.794E-01 0.422E+03   -.174E+02 0.120E+02 0.116E+02   -.145E-01 -.881E-01 0.245E+00
   -.460E+02 0.853E+02 0.861E+03   0.402E+02 -.114E+03 -.845E+03   0.587E+01 0.286E+02 -.161E+02   0.193E-01 0.302E-01 -.135E+00
   -.510E+02 -.409E+02 0.584E+02   0.656E+02 0.516E+02 -.695E+02   -.146E+02 -.104E+02 0.107E+02   0.209E-01 -.804E-01 0.400E+00
   -.892E+02 0.392E+01 0.447E+03   0.111E+03 -.563E+01 -.447E+03   -.219E+02 0.170E+01 -.356E+00   -.335E-01 -.204E-01 0.289E+00
   -.664E+02 0.772E+02 -.700E+03   0.870E+02 -.854E+02 0.716E+03   -.205E+02 0.812E+01 -.167E+02   0.565E-02 -.125E-01 0.130E+00
   0.998E+01 0.949E+02 0.694E+03   -.122E+02 -.118E+03 -.696E+03   0.230E+01 0.232E+02 0.225E+01   -.294E-02 0.209E-01 0.126E+00
   0.472E+02 0.287E+02 -.143E+03   -.589E+02 -.324E+02 0.125E+03   0.119E+02 0.381E+01 0.170E+02   -.106E-01 -.442E-02 0.360E+00
   0.182E+02 -.984E+02 0.647E+03   -.199E+02 0.120E+03 -.643E+03   0.176E+01 -.211E+02 -.381E+01   -.112E-01 0.748E-02 0.144E+00
   0.599E+02 0.133E+02 -.404E+03   -.715E+02 -.117E+02 0.421E+03   0.115E+02 -.151E+01 -.168E+02   0.248E-01 -.210E-01 0.312E+00
   -.353E+02 0.765E+02 0.131E+03   0.447E+02 -.956E+02 -.118E+03   -.931E+01 0.192E+02 -.134E+02   0.909E-02 -.111E-01 0.415E+00
   -.411E+02 -.395E+02 0.345E+03   0.520E+02 0.500E+02 -.361E+03   -.109E+02 -.104E+02 0.157E+02   -.207E-01 -.418E-02 0.381E+00
   -.107E+03 -.637E+02 -.932E+03   0.117E+03 0.709E+02 0.956E+03   -.996E+01 -.700E+01 -.233E+02   -.111E+00 -.179E-01 -.429E-01
   0.686E+02 -.477E+02 0.909E+03   -.901E+02 0.411E+02 -.934E+03   0.215E+02 0.666E+01 0.247E+02   0.103E-01 0.240E-01 -.150E+00
   0.527E+02 -.174E+02 -.118E+03   -.658E+02 0.311E+02 0.132E+03   0.132E+02 -.138E+02 -.146E+02   -.604E-01 0.655E-01 0.391E+00
   0.599E+02 0.410E+02 0.545E+03   -.762E+02 -.518E+02 -.557E+03   0.162E+02 0.109E+02 0.119E+02   0.652E-02 -.521E-02 0.276E+00
   -.199E+02 0.112E+03 -.348E+03   0.999E+01 -.126E+03 0.329E+03   0.100E+02 0.147E+02 0.190E+02   -.509E-01 0.723E-01 0.210E+00
   -.577E+02 0.824E+02 0.856E+03   0.543E+02 -.111E+03 -.839E+03   0.326E+01 0.289E+02 -.168E+02   0.533E-01 0.204E-01 -.180E+00
   -.789E+02 -.453E+02 0.117E+03   0.970E+02 0.568E+02 -.131E+03   -.180E+02 -.115E+02 0.134E+02   -.259E-01 -.161E-01 0.406E+00
   -.328E+02 0.437E+02 0.344E+03   0.399E+02 -.561E+02 -.329E+03   -.717E+01 0.123E+02 -.158E+02   0.476E-02 0.443E-03 0.326E+00
   -.743E+02 -.108E+03 -.494E+03   0.840E+02 0.132E+03 0.488E+03   -.976E+01 -.239E+02 0.603E+01   0.360E-01 0.407E-01 0.150E+00
   0.164E-01 0.701E+02 0.696E+03   0.417E+00 -.869E+02 -.700E+03   -.380E+00 0.169E+02 0.351E+01   0.152E-01 -.375E-01 0.131E+00
   0.746E+01 0.623E+02 -.128E+03   -.117E+02 -.783E+02 0.113E+03   0.524E+01 0.157E+02 0.122E+02   0.113E+00 0.334E-01 0.342E+00
   0.547E+01 -.823E+02 0.643E+03   -.827E+01 0.102E+03 -.638E+03   0.272E+01 -.197E+02 -.512E+01   -.314E-02 -.404E-01 0.148E+00
   -.107E+02 -.146E+03 -.320E+03   0.344E+01 0.167E+03 0.334E+03   0.730E+01 -.211E+02 -.138E+02   -.867E-01 -.171E-02 0.358E+00
   -.314E+02 0.591E+02 0.147E+03   0.365E+02 -.743E+02 -.135E+03   -.527E+01 0.152E+02 -.120E+02   0.229E-01 0.165E-01 0.356E+00
   0.994E+01 0.208E+03 -.909E+03   -.159E+02 -.230E+03 0.926E+03   0.593E+01 0.222E+02 -.163E+02   -.655E-01 0.940E-01 -.232E-01
   -.146E+02 -.615E+02 0.290E+03   0.180E+02 0.778E+02 -.299E+03   -.334E+01 -.163E+02 0.886E+01   -.602E-01 0.222E-02 0.383E+00
   0.736E+02 0.128E+03 -.997E+03   -.857E+02 -.132E+03 0.103E+04   0.121E+02 0.323E+01 -.297E+02   -.117E-02 0.119E+00 -.122E+00
   0.706E+02 -.471E+02 0.905E+03   -.929E+02 0.412E+02 -.929E+03   0.222E+02 0.589E+01 0.238E+02   0.213E-01 0.492E-01 -.154E+00
   0.455E+02 -.590E+02 -.110E+03   -.566E+02 0.712E+02 0.125E+03   0.110E+02 -.121E+02 -.155E+02   -.496E-01 -.363E-02 0.406E+00
   0.623E+02 0.447E+02 0.563E+03   -.781E+02 -.567E+02 -.578E+03   0.158E+02 0.119E+02 0.139E+02   0.897E-02 0.464E-01 0.243E+00
   -.237E+02 0.560E+01 -.493E+03   0.260E+02 -.209E+02 0.482E+03   -.227E+01 0.155E+02 0.106E+02   -.353E-01 -.895E-01 0.202E+00
   -.551E+02 0.820E+02 0.857E+03   0.507E+02 -.111E+03 -.840E+03   0.433E+01 0.288E+02 -.168E+02   0.654E-01 0.707E-01 -.168E+00
   -.606E+02 -.363E+02 0.809E+02   0.757E+02 0.483E+02 -.942E+02   -.151E+02 -.119E+02 0.128E+02   -.297E-01 -.378E-01 0.373E+00
   -.508E+02 0.348E+02 0.359E+03   0.615E+02 -.466E+02 -.346E+03   -.107E+02 0.118E+02 -.134E+02   0.129E-01 -.198E-01 0.278E+00
   -.105E+03 0.609E+02 -.651E+03   0.123E+03 -.693E+02 0.659E+03   -.179E+02 0.825E+01 -.800E+01   0.136E-01 -.629E-02 0.126E+00
   0.452E+01 0.492E+02 0.702E+03   -.456E+01 -.641E+02 -.706E+03   0.933E-01 0.149E+02 0.380E+01   -.399E-02 -.778E-02 0.965E-01
   0.438E+02 0.629E+02 -.182E+03   -.576E+02 -.769E+02 0.166E+03   0.130E+02 0.144E+02 0.173E+02   0.447E-01 -.502E-01 0.324E+00
   0.119E+01 -.921E+02 0.655E+03   -.330E+01 0.113E+03 -.651E+03   0.197E+01 -.205E+02 -.409E+01   0.191E-01 -.308E-01 0.120E+00
   0.238E+02 0.162E+02 -.389E+03   -.340E+02 -.994E+01 0.401E+03   0.103E+02 -.624E+01 -.124E+02   -.745E-01 -.101E-01 0.293E+00
   -.364E+02 0.227E+02 0.127E+03   0.461E+02 -.301E+02 -.113E+03   -.977E+01 0.740E+01 -.146E+02   0.295E-01 -.702E-02 0.365E+00
   0.246E+02 -.978E+02 -.631E+03   -.383E+02 0.954E+02 0.611E+03   0.141E+02 0.246E+01 0.197E+02   -.149E+00 -.414E-01 0.130E+00
   -.231E+02 -.528E+02 0.302E+03   0.288E+02 0.659E+02 -.313E+03   -.564E+01 -.131E+02 0.112E+02   -.553E-01 -.638E-02 0.364E+00
   0.899E+02 -.163E+03 -.804E+03   -.925E+02 0.173E+03 0.817E+03   0.301E+01 -.961E+01 -.125E+02   0.979E-01 -.983E-01 0.738E-02
   0.166E+02 0.112E+03 -.930E+03   -.177E+02 -.117E+03 0.946E+03   0.112E+01 0.416E+01 -.159E+02   0.512E-01 0.204E+00 -.246E-01
   -.260E+01 0.433E+01 -.486E+03   -.183E+02 0.194E+02 0.477E+03   0.211E+02 -.239E+02 0.829E+01   -.156E+00 0.144E+00 0.180E+00
   -.890E+02 -.166E+03 -.944E+03   0.117E+03 0.159E+03 0.972E+03   -.277E+02 0.687E+01 -.272E+02   -.902E-01 -.154E+00 -.949E-01
   -.893E+02 0.792E+01 -.922E+03   0.111E+03 0.232E+02 0.933E+03   -.217E+02 -.312E+02 -.105E+02   0.783E-01 0.107E+00 -.141E+00
   0.987E+02 -.158E+03 -.719E+03   -.107E+03 0.184E+03 0.696E+03   0.823E+01 -.256E+02 0.231E+02   0.777E-01 -.502E-01 -.132E-01
   -.991E+02 0.341E+02 -.922E+03   0.781E+02 -.455E+02 0.951E+03   0.212E+02 0.115E+02 -.284E+02   -.811E-01 0.734E-01 -.308E+00
   0.160E+03 -.511E+02 -.872E+03   -.177E+03 0.157E+02 0.874E+03   0.160E+02 0.357E+02 -.186E+01   0.208E+00 -.965E-01 -.402E+00
   -.121E+02 -.496E+02 0.134E+03   0.142E+02 0.564E+02 -.133E+03   -.212E+01 -.687E+01 -.536E+00   -.210E-01 -.516E-01 -.329E-01
   -.437E+02 -.177E+02 0.210E+03   0.475E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.707E+01   0.973E-02 -.230E-02 -.504E-01
   -.197E+02 -.467E+02 0.140E+03   0.228E+02 0.532E+02 -.140E+03   -.306E+01 -.656E+01 0.126E+00   0.354E-01 0.778E-01 -.226E-01
   -.431E+02 -.136E+02 0.210E+03   0.468E+02 0.156E+02 -.218E+03   -.373E+01 -.196E+01 0.720E+01   -.104E-01 -.115E-01 -.126E-01
   -.144E+02 -.493E+02 0.135E+03   0.167E+02 0.560E+02 -.134E+03   -.229E+01 -.675E+01 -.479E+00   0.194E-01 0.526E-01 -.173E-01
   -.410E+02 -.153E+02 0.212E+03   0.442E+02 0.173E+02 -.219E+03   -.327E+01 -.211E+01 0.739E+01   0.138E-01 0.272E-02 -.601E-01
   -.169E+02 -.485E+02 0.136E+03   0.195E+02 0.552E+02 -.135E+03   -.259E+01 -.670E+01 -.329E+00   0.206E-01 0.542E-01 -.194E-01
   -.418E+02 -.148E+02 0.212E+03   0.452E+02 0.168E+02 -.219E+03   -.338E+01 -.199E+01 0.736E+01   0.130E-01 0.517E-02 -.547E-01
   -.323E+02 0.417E+02 -.292E+02   0.379E+02 -.450E+02 0.249E+02   -.559E+01 0.331E+01 0.430E+01   -.274E-01 0.210E-01 0.411E-01
   0.464E+02 0.550E+02 -.952E+02   -.523E+02 -.597E+02 0.918E+02   0.584E+01 0.467E+01 0.337E+01   0.187E-01 0.978E-02 0.910E-02
   0.478E+02 -.761E+02 -.144E+03   -.528E+02 0.827E+02 0.143E+03   0.504E+01 -.650E+01 0.688E+00   -.117E-01 -.170E-01 -.128E-01
   -.241E+02 0.754E+02 -.161E+03   0.266E+02 -.832E+02 0.161E+03   -.243E+01 0.778E+01 -.374E+00   0.141E-01 0.678E-02 -.220E-01
   0.370E+02 -.193E+01 -.194E+03   -.418E+02 -.977E+00 0.200E+03   0.492E+01 0.278E+01 -.610E+01   0.341E-01 0.626E-02 -.405E-01
   -.929E+02 -.167E+02 -.144E+03   0.101E+03 0.186E+02 0.144E+03   -.812E+01 -.186E+01 0.669E+00   -.121E+00 -.242E-01 -.312E-01
   -.265E+02 -.585E+02 -.181E+03   0.314E+02 0.626E+02 0.187E+03   -.447E+01 -.390E+01 -.634E+01   0.256E-01 -.312E-01 -.734E-01
   0.485E+02 -.818E+02 -.112E+03   -.514E+02 0.857E+02 0.107E+03   0.246E+01 -.412E+01 0.497E+01   0.253E-01 -.405E-01 -.511E-01
 -----------------------------------------------------------------------------------------------
   -.110E+03 -.888E+02 0.709E+02   -.568E-13 0.853E-13 0.219E-11   0.111E+03 0.882E+02 -.862E+02   -.657E-01 0.635E+00 0.153E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.22251      1.26131      9.04344         0.009112      0.124719      0.174467
      3.61639      1.20186      7.19583        -0.072766     -0.071383      0.027044
      2.94533      0.85555     14.26564         0.070038      0.124382     -0.125108
      0.95336      3.86737      3.50655        -0.019934     -0.039610      0.044117
      0.88511      3.71588     10.83686        -0.106515      0.456877     -0.557116
      3.39957      3.60760      5.35624        -0.025108      0.010747      0.034190
      3.34620      3.37999     12.55776        -0.185189     -0.229952      0.245707
      1.23036      6.14443      8.94875        -0.115225     -0.211478      0.323998
      3.67381      6.07690      7.18436        -0.037239      0.019518      0.150243
      3.23993      5.74882     14.46238        -0.173662      0.160082     -0.009385
      1.08088      8.72505      3.43409        -0.088604      0.148492     -0.035549
      0.83505      8.52989     10.86021         0.433954     -0.216394      0.068454
      3.47900      8.48857      5.35309        -0.065679     -0.017891     -0.015827
      3.35397      8.17343     12.63320        -0.020799     -0.064901      0.126148
      6.06295      1.68164      9.06016         0.029880     -0.041730     -0.117801
      8.44711      0.95776      7.22042         0.094101     -0.044570     -0.014898
      7.91167      1.20446     14.46035        -0.165105      0.011447      0.114764
      5.78885      3.58967      3.47989         0.041865     -0.038279      0.098847
      5.82152      4.13223     10.79981        -0.265080      0.840457     -0.155573
      8.22723      3.38064      5.37634         0.047677      0.034937      0.030090
      8.14591      3.44633     12.55648         0.009957     -0.033649      0.055955
      6.13485      6.60862      9.02305        -0.056704     -0.066238      0.200366
      8.50944      5.88563      7.14719         0.073795      0.064238      0.106851
      7.94340      6.40429     15.27145        -0.112495     -0.049869      0.142636
      5.86005      8.46696      3.45793         0.056367      0.017609      0.151653
      5.72428      9.00627     10.85230         0.299255     -0.674344      0.622881
      8.32562      8.27961      5.30484         0.087046      0.002441     -0.079211
      8.17300      8.34636     12.76467         0.002959     -0.084792      0.198982
      9.39786      3.77319     15.24432         0.009979      0.105635      0.107166
      5.25149      2.16452     15.23160         0.052888      0.066126      0.059435
      5.51967      5.02089     16.55654        -0.045459      0.099661     -0.095909
      0.67119      0.16173      2.42132         0.021092     -0.026124      0.003788
      0.76780      0.29346     10.27278        -0.112258     -0.008094     -0.068949
      2.91128      2.35946      6.28834         0.012833      0.043334     -0.026468
      2.93840      1.81583     12.93745         0.000854      0.050315     -0.134383
      1.47831      2.63152      2.52086         0.022484      0.092059     -0.014926
      1.49556      2.70844      9.72226        -0.031940     -0.218508     -0.161806
      4.04844      4.78404      6.27610         0.020879     -0.110852     -0.073632
      3.47597      4.24466     13.92891        -0.017036      0.115302      0.078745
      4.50654      3.02370      4.31286         0.064708      0.003918     -0.051018
      4.34341      3.66693     11.26079        -0.316209     -0.634335      0.956823
      2.14386      4.25717      4.55451        -0.058197      0.017284     -0.035091
      1.90938      3.96367     12.03139        -0.017775     -0.008539     -0.030979
      2.57870      0.69806      8.34730         0.046699     -0.002183     -0.071155
      1.46730      0.69904     14.92433        -0.145558     -0.010084      0.097566
      0.11021      1.42344      7.87481        -0.065356      0.015622     -0.074828
      8.73105      2.25354     15.43018         0.063126      0.038631      0.017147
      0.46855      5.08377      2.57039         0.020949     -0.010634      0.018574
      0.66453      5.14960     10.10374        -0.280323      0.193863     -0.502943
      2.97805      7.24526      6.28421        -0.002022      0.051678     -0.044765
      3.72215      6.71367     13.22306        -0.002622     -0.069065     -0.077026
      1.58928      7.44464      2.49881         0.018961     -0.119646     -0.013395
      1.37728      7.59736      9.65529        -0.045849      0.111061     -0.037306
      4.08337      9.68223      6.28579         0.031287     -0.039637     -0.016748
      3.65381      9.20453     13.85585         0.031907     -0.143449     -0.072495
      4.61780      7.90053      4.34818         0.055601      0.007333     -0.036812
      4.25961      8.49336     11.33067         0.291226      0.076711     -0.262861
      2.24916      9.12422      4.50229         0.026452      0.019400      0.036490
      1.80292      8.40495     12.17170        -0.021112     -0.007654     -0.037078
      2.67365      5.63953      8.39714         0.087192      0.025871     -0.129749
      0.25361      6.27231      7.66067        -0.037483      0.053201     -0.124925
      8.98622      5.24053     15.91829        -0.047627      0.096706     -0.037630
      5.41072      9.63904      2.44869         0.029440      0.011558     -0.010663
      5.58200      0.79556     10.34351         0.091468     -0.034886      0.195017
      7.93904      1.91280      6.00913        -0.032667      0.068617     -0.017031
      7.63503      1.95870     13.03000         0.018888      0.089235     -0.046011
      6.31234      2.32119      2.53686        -0.020950      0.034633     -0.030439
      6.39338      3.17739      9.61049         0.076544     -0.080426      0.141156
      8.53974      4.34863      6.64330        -0.023885     -0.121662     -0.104542
      8.97371      4.18069     13.72542        -0.024094      0.008839     -0.063952
      9.47558      3.22251      4.35528         0.067367      0.001533     -0.043512
      9.19630      3.19497     11.41241         1.109850     -0.340378     -1.811724
      6.95325      3.96298      4.55802        -0.083349      0.009509     -0.057707
      6.85756      4.25300     12.05035        -0.011671      0.035177     -0.023109
      7.36775      0.96360      8.43014        -0.077587      0.027344      0.030483
      6.49192      1.03211     15.28546        -0.065073      0.030034     -0.059902
      4.92637      1.82554      7.91693         0.050497      0.011009      0.034392
      3.82341      1.44466     15.52009        -0.001850      0.030583     -0.045400
      5.37401      4.77851      2.47698         0.014706      0.017084     -0.025083
      5.70209      5.65574     10.26315        -0.192384      0.073398     -0.384751
      8.02405      6.79255      5.89061        -0.052413      0.031590     -0.019232
      8.13480      7.00084     13.72569         0.020771      0.062499      0.066006
      6.35244      7.18407      2.51896         0.003397     -0.001267     -0.047429
      6.29235      8.10836      9.62738        -0.001770      0.099403     -0.105109
      8.64195      9.21814      6.59683        -0.005723     -0.025531     -0.006769
      8.60681      9.54174     13.92596        -0.005059     -0.076068     -0.056838
      9.57290      8.14634      4.28435         0.050467     -0.070238      0.022289
      9.10077      8.08767     11.38626        -0.780625      0.404578      1.766715
      7.05564      8.87635      4.48975        -0.134101      0.046232     -0.075558
      6.73137      8.83764     12.16302        -0.003570      0.023135     -0.018571
      7.53745      6.07474      8.42896        -0.012009     -0.015920     -0.054051
      6.48597      5.68869     15.36159         0.239201      0.018554     -0.003039
      5.04257      6.65376      7.83014        -0.016582      0.012708     -0.094603
      4.10872      5.80114     15.84328         0.440150     -0.045957     -0.077192
      5.35279      3.40975     16.24876         0.101552     -0.075610      0.041504
      5.26872      2.63718     13.64449         0.010133     -0.116913      0.075356
      8.10074      7.60925     16.38912         0.019120     -0.098909     -0.143512
      1.17581      3.57063     15.76683         0.045736      0.017141      0.016992
      1.73385      6.31500     14.77500         0.100120      0.102255     -0.178444
      6.51904      4.95342     17.93444         0.134004      0.214965     -0.298833
      4.33414      5.71295     18.05357        -0.795353      0.187359     -0.491699
      0.97890      1.10553      2.51757        -0.011253     -0.095288     -0.001710
      1.91994      2.91559      1.70414         0.001547     -0.019883      0.016108
      0.90863      5.97807      2.57133         0.006479      0.014579      0.001230
      2.02044      7.69333      1.66475        -0.005185      0.009656      0.018343
      5.74587      0.83143      2.53578        -0.006467     -0.049928     -0.021480
      6.68857      2.58671      1.68167         0.001962     -0.018989      0.024674
      5.74850      5.70069      2.54215         0.006084      0.000562     -0.000481
      6.74205      7.43679      1.66582         0.009204     -0.021322      0.034915
      5.98578      2.20697     13.12559        -0.022869      0.001385     -0.006936
      0.78664      0.14371     14.50038        -0.081951     -0.047783     -0.022275
      7.49579      8.36287     16.28035         0.061525      0.033283      0.008193
      1.44563      2.62998     15.79807         0.023786     -0.017723     -0.014032
      1.17861      5.97107     15.49401         0.119638     -0.119301      0.158472
      7.45725      5.17122     17.82647         0.265244     -0.044409     -0.202369
      4.82806      6.17097     18.74440         0.447051      0.089272      0.365827
      3.99755      6.34554     17.33029        -0.475684     -0.285092      0.696535
 -----------------------------------------------------------------------------------
    total drift:                                0.089819      0.052449     -0.011638


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -845.8934280946 eV

  energy  without entropy=     -845.9627764593  energy(sigma->0) =     -845.91654422
 


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




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



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        0.633   0.993   0.509   2.134
    4        0.627   0.982   0.503   2.112
    5        0.625   0.999   0.532   2.155
    6        0.618   0.974   0.509   2.102
    7        0.607   0.935   0.480   2.022
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.110
   10        0.624   0.978   0.502   2.105
   11        0.628   0.985   0.506   2.118
   12        0.620   0.980   0.515   2.115
   13        0.619   0.975   0.509   2.102
   14        0.623   0.987   0.517   2.128
   15        0.619   0.983   0.518   2.121
   16        0.618   0.983   0.522   2.123
   17        0.620   0.952   0.476   2.048
   18        0.628   0.982   0.501   2.110
   19        0.622   0.987   0.519   2.129
   20        0.617   0.981   0.519   2.117
   21        0.636   1.032   0.558   2.227
   22        0.619   0.988   0.526   2.133
   23        0.620   0.988   0.524   2.132
   24        0.618   0.933   0.456   2.007
   25        0.629   0.982   0.500   2.111
   26        0.616   0.966   0.502   2.084
   27        0.617   0.981   0.519   2.117
   28        0.599   0.891   0.431   1.922
   29        0.624   0.960   0.478   2.062
   30        0.624   0.968   0.488   2.081
   31        0.591   0.869   0.424   1.884
   32        1.236   2.972   0.009   4.217
   33        1.232   2.999   0.005   4.237
   34        1.235   2.988   0.006   4.229
   35        1.235   2.971   0.006   4.212
   36        1.238   2.973   0.010   4.221
   37        1.234   3.000   0.006   4.240
   38        1.233   2.997   0.005   4.235
   39        1.236   3.007   0.006   4.248
   40        1.235   2.994   0.006   4.235
   41        1.233   2.981   0.005   4.220
   42        1.234   2.994   0.005   4.233
   43        1.237   3.003   0.006   4.247
   44        1.235   2.992   0.006   4.233
   45        1.239   2.973   0.010   4.222
   46        1.230   3.006   0.005   4.241
   47        1.237   2.963   0.006   4.206
   48        1.240   2.979   0.009   4.227
   49        1.232   2.999   0.005   4.235
   50        1.235   2.988   0.006   4.229
   51        1.235   2.987   0.006   4.228
   52        1.237   2.969   0.010   4.216
   53        1.233   3.004   0.005   4.242
   54        1.233   2.993   0.005   4.231
   55        1.241   2.988   0.007   4.235
   56        1.235   2.994   0.006   4.234
   57        1.232   3.002   0.005   4.239
   58        1.233   2.990   0.005   4.229
   59        1.233   2.991   0.005   4.229
   60        1.236   2.990   0.006   4.232
   61        1.233   3.003   0.005   4.241
   62        1.241   2.945   0.006   4.192
   63        1.240   2.978   0.009   4.227
   64        1.235   2.993   0.006   4.233
   65        1.234   2.999   0.006   4.239
   66        1.243   2.991   0.007   4.240
   67        1.238   2.975   0.010   4.223
   68        1.236   2.989   0.006   4.231
   69        1.233   3.004   0.005   4.242
   70        1.242   2.998   0.007   4.246
   71        1.230   3.010   0.005   4.245
   72        1.233   3.022   0.006   4.260
   73        1.233   2.999   0.005   4.237
   74        1.238   2.999   0.006   4.243
   75        1.232   3.006   0.005   4.243
   76        1.240   2.950   0.006   4.197
   77        1.231   3.006   0.005   4.242
   78        1.244   2.972   0.008   4.223
   79        1.240   2.979   0.009   4.227
   80        1.234   3.002   0.006   4.241
   81        1.235   2.995   0.006   4.235
   82        1.229   2.965   0.004   4.199
   83        1.238   2.974   0.010   4.222
   84        1.234   2.999   0.006   4.238
   85        1.232   2.999   0.005   4.237
   86        1.234   2.947   0.005   4.186
   87        1.228   3.008   0.004   4.240
   88        1.238   2.958   0.006   4.202
   89        1.233   2.996   0.005   4.234
   90        1.229   2.981   0.004   4.215
   91        1.232   3.009   0.005   4.246
   92        1.240   2.968   0.006   4.214
   93        1.231   3.008   0.005   4.244
   94        1.237   2.963   0.005   4.206
   95        1.229   2.993   0.005   4.226
   96        1.246   2.977   0.010   4.233
   97        1.245   2.948   0.011   4.204
   98        1.246   2.958   0.011   4.215
   99        1.240   2.962   0.010   4.211
  100        1.248   2.929   0.010   4.188
  101        1.254   2.952   0.015   4.221
  102        0.139   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   0.144
  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   0.155
  112        0.153   0.006   0.000   0.159
  113        0.148   0.006   0.000   0.154
  114        0.151   0.006   0.000   0.158
  115        0.155   0.006   0.000   0.161
  116        0.156   0.006   0.000   0.162
  117        0.136   0.006   0.000   0.142
--------------------------------------------------
tot         108.10  239.22   16.07  363.38
 

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

   base      :      30000. kBytes
   nonlr-proj:      12071. kBytes
   fftplans  :      26030. kBytes
   grid      :      58576. kBytes
   one-center:        359. kBytes
   wavefun   :     299101. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1107.078
                            User time (sec):      831.468
                          System time (sec):      275.610
                         Elapsed time (sec):     1108.406
  
                   Maximum memory used (kb):      960556.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       386726
                          Major page faults:            0
                 Voluntary context switches:        35610