iterations/neb0_image05_iter39_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  08:35:29
 running on    3 total cores
 distrk:  each k-point on    3 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    3 groups


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


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

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

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

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

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

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

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

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


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


 ion  position               nearest neighbor table
   1  0.125  0.129  0.386-  46 1.62  37 1.62  44 1.63  33 1.63
   2  0.371  0.123  0.307-  77 1.62  54 1.63  44 1.63  34 1.63
   3  0.303  0.089  0.609-  55 1.62  45 1.63  35 1.63  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 1.60  37 1.62  49 1.63  72 1.63
   6  0.349  0.370  0.229-  42 1.63  38 1.63  40 1.63  34 1.63
   7  0.343  0.347  0.537-  39 1.63  43 1.64  35 1.64  41 1.67
   8  0.126  0.631  0.382-  61 1.62  53 1.62  60 1.63  49 1.63
   9  0.377  0.624  0.307-  93 1.62  38 1.62  50 1.63  60 1.63
  10  0.331  0.591  0.617-  39 1.61  99 1.63  51 1.64  94 1.66
  11  0.111  0.895  0.147-  32 1.61  87 1.62  58 1.63  52 1.67
  12  0.086  0.875  0.464-  53 1.62  33 1.62  88 1.63  59 1.63
  13  0.357  0.871  0.228-  58 1.62  56 1.63  54 1.63  50 1.63
  14  0.344  0.839  0.539-  51 1.62  57 1.62  55 1.62  59 1.63
  15  0.622  0.173  0.387-  75 1.62  77 1.62  68 1.63  64 1.63
  16  0.867  0.098  0.308-  46 1.62  75 1.62  85 1.62  65 1.62
  17  0.812  0.123  0.617-  66 1.64  76 1.65  47 1.65  86 1.66
  18  0.594  0.368  0.149-  79 1.61  73 1.63  40 1.63  67 1.67
  19  0.597  0.424  0.461-  41 1.62  80 1.62  68 1.63  74 1.63
  20  0.844  0.347  0.229-  71 1.62  73 1.62  65 1.62  69 1.62
  21  0.836  0.353  0.536-  72 1.58  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 1.61  97 1.64  82 1.66  62 1.68
  25  0.601  0.869  0.148-  63 1.61  56 1.63  89 1.63  83 1.66
  26  0.587  0.924  0.463-  84 1.62  64 1.62  57 1.62  90 1.66
  27  0.854  0.850  0.226-  87 1.62  89 1.62  81 1.63  85 1.63
  28  0.839  0.855  0.545-  90 1.64  82 1.64  88 1.68  86 1.72
  29  0.964  0.387  0.651-  98 1.63  70 1.63  62 1.66  47 1.67
  30  0.540  0.222  0.650-  95 1.60  78 1.62  96 1.65  76 1.67
  31  0.567  0.516  0.706-  95 1.66 100 1.68  92 1.68  94 1.72 101 2.14
  32  0.069  0.017  0.103- 102 1.00  11 1.61
  33  0.079  0.030  0.438-  12 1.62   1 1.63
  34  0.299  0.242  0.268-   2 1.63   6 1.63
  35  0.302  0.188  0.553-   3 1.63   7 1.64
  36  0.152  0.270  0.108- 103 0.97   4 1.67
  37  0.153  0.278  0.415-   1 1.62   5 1.62
  38  0.415  0.491  0.268-   9 1.62   6 1.63
  39  0.358  0.436  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 1.67
  42  0.220  0.437  0.194-   6 1.63   4 1.63
  43  0.196  0.407  0.514-   5 1.60   7 1.64
  44  0.265  0.072  0.356-   1 1.63   2 1.63
  45  0.151  0.072  0.637- 111 0.98   3 1.63
  46  0.011  0.146  0.336-  16 1.62   1 1.62
  47  0.896  0.231  0.658-  17 1.65  29 1.67
  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  0.381  0.689  0.565-  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  0.944  0.591-  14 1.62   3 1.62
  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  0.519-  12 1.63  14 1.63
  60  0.274  0.579  0.358-   8 1.63   9 1.63
  61  0.026  0.644  0.327-  23 1.62   8 1.62
  62  0.922  0.538  0.679-  29 1.66  24 1.68
  63  0.555  0.989  0.105- 106 1.00  25 1.61
  64  0.573  0.082  0.442-  26 1.62  15 1.63
  65  0.815  0.196  0.256-  16 1.62  20 1.62
  66  0.784  0.201  0.556-  21 1.64  17 1.64
  67  0.648  0.238  0.108- 107 0.97  18 1.67
  68  0.656  0.326  0.410-  15 1.63  19 1.63
  69  0.876  0.446  0.284-  23 1.62  20 1.62
  70  0.921  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 1.58   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  0.105  0.652-  17 1.65  30 1.67
  77  0.506  0.187  0.338-  15 1.62   2 1.62
  78  0.393  0.148  0.662-  30 1.62   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  0.834  0.718  0.586-  28 1.64  24 1.66
  83  0.652  0.737  0.108- 109 0.97  25 1.66
  84  0.646  0.832  0.411-  26 1.62  22 1.62
  85  0.887  0.946  0.282-  16 1.62  27 1.63
  86  0.885  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  0.667  0.585  0.655-  24 1.61  31 1.68
  93  0.517  0.683  0.334-  22 1.62   9 1.62
  94  0.425  0.592  0.676-  10 1.66  31 1.72
  95  0.549  0.350  0.693-  30 1.60  31 1.66
  96  0.541  0.270  0.583- 110 0.98  30 1.65
  97  0.830  0.779  0.699- 112 0.97  24 1.64
  98  0.121  0.366  0.673- 113 0.98  29 1.63
  99  0.176  0.647  0.630- 114 0.97  10 1.63
 100  0.666  0.505  0.765- 115 0.97  31 1.68
 101  0.445  0.600  0.773- 116 0.97 117 1.11  31 2.14
 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  0.227  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  0.149  0.269  0.674-  98 0.98
 114  0.119  0.614  0.661-  99 0.97
 115  0.762  0.530  0.763- 100 0.97
 116  0.501  0.626  0.806- 101 0.97
 117  0.409  0.650  0.734- 101 1.11
 
  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
     0.303373110  0.088786740  0.608873180
     0.097837850  0.396884080  0.149675610
     0.090833690  0.381338180  0.462566510
     0.348877110  0.370226080  0.228628800
     0.343251420  0.346824580  0.536713020
     0.126263950  0.630565070  0.381973250
     0.377020630  0.623635060  0.306661370
     0.331332350  0.590739970  0.617386570
     0.110924510  0.895398760  0.146582620
     0.085695800  0.875370290  0.463563250
     0.357028540  0.871129810  0.228494140
     0.343731750  0.839022860  0.539302450
     0.622203930  0.172576020  0.386729050
     0.866874770  0.098288940  0.308200490
     0.811644180  0.122821090  0.617195720
     0.594074430  0.368386390  0.148537670
     0.597427490  0.424065810  0.460984870
     0.844310140  0.346934370  0.229486500
     0.835940020  0.353263920  0.536100000
     0.629582630  0.678201850  0.385145050
     0.873272220  0.604005720  0.305074550
     0.815263640  0.656753050  0.651604660
     0.601381020  0.868912000  0.147600060
     0.587447680  0.924258020  0.463225340
     0.854407730  0.849685990  0.226434890
     0.838914170  0.855499110  0.545158210
     0.964400780  0.387400720  0.650881450
     0.540377560  0.221616520  0.650398590
     0.567262590  0.515638240  0.706238220
     0.068880470  0.016597420  0.103352750
     0.078795040  0.030116140  0.438489050
     0.298766660  0.242137380  0.268415090
     0.302273400  0.187702400  0.552639230
     0.151710360  0.270056660  0.107601940
     0.153480100  0.277950270  0.414990090
     0.415466680  0.490956790  0.267892510
     0.358012440  0.436396540  0.595252940
     0.462478430  0.310303500  0.184092420
     0.445737650  0.376314110  0.480661710
     0.220011690  0.436887430  0.194407420
     0.196171730  0.406720460  0.513701340
     0.264636230  0.071637870  0.356300840
     0.151163460  0.071690130  0.636931600
     0.011309780  0.146078830  0.336132900
     0.895869750  0.231248250  0.658435140
     0.048084850  0.521716000  0.109715960
     0.068196260  0.528471950  0.431273550
     0.305619540  0.743536570  0.268238630
     0.380821600  0.689059330  0.564534850
     0.163098530  0.763997970  0.106660480
     0.141341520  0.779670260  0.412131620
     0.419051070  0.993628100  0.268306190
     0.374531300  0.944251860  0.591376250
     0.473896150  0.810783380  0.185600020
     0.437137360  0.871621810  0.483644420
     0.230817350  0.936363140  0.192178080
     0.184882670  0.863482980  0.519486300
     0.274380060  0.578750610  0.358428320
     0.026026410  0.643688400  0.326992240
     0.921515260  0.537917700  0.678958810
     0.555269620  0.989196100  0.104521440
     0.572846940  0.081643320  0.441507980
     0.814734990  0.196299270  0.256496980
     0.783993470  0.200680070  0.556085800
     0.647796590  0.238209030  0.108284560
     0.656113790  0.326076100  0.410219240
     0.876381810  0.446273250  0.283566260
     0.920505770  0.429212250  0.585907660
     0.972420920  0.330706880  0.185903040
     0.943760340  0.327880310  0.487133410
     0.713569880  0.406696550  0.194557140
     0.703791510  0.436338880  0.514429010
     0.756106810  0.098888730  0.359836870
     0.665995900  0.104723900  0.651980660
     0.505562790  0.187344010  0.337930610
     0.393424780  0.148350010  0.662361600
     0.551502030  0.490389150  0.105728730
     0.585170850  0.580413760  0.438077880
     0.823459700  0.697077910  0.251438030
     0.834157320  0.718175470  0.585817560
     0.651912480  0.737256710  0.107520710
     0.645745510  0.832111690  0.410940420
     0.886870190  0.946000990  0.281582690
     0.884973250  0.979044410  0.593929750
     0.982408670  0.836009010  0.182875660
     0.933956330  0.829988440  0.486017190
     0.724076780  0.910925840  0.191642820
     0.691154590  0.907032440  0.519239930
     0.773522520  0.623413830  0.359786520
     0.666603980  0.584913980  0.654989110
     0.517488120  0.682834440  0.334225970
     0.425014850  0.591623190  0.676482830
     0.549254770  0.349605750  0.692988490
     0.541153200  0.269929800  0.582949550
     0.829515000  0.779345040  0.699077740
     0.121152360  0.366192280  0.673026030
     0.176299530  0.646715390  0.629730630
     0.666054870  0.505367890  0.764723270
     0.444855370  0.600263020  0.773491440
     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
     0.614196820  0.227140760  0.560350880
     0.080745610  0.014609060  0.618995470
     0.768870660  0.857675700  0.694916200
     0.148519050  0.269364310  0.674451290
     0.119012970  0.613648200  0.660812560
     0.762120260  0.529902920  0.762920420
     0.500799970  0.626021930  0.806092620
     0.408837730  0.650195460  0.733559820

  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
   0.30337311  0.08878674  0.60887318
   0.09783785  0.39688408  0.14967561
   0.09083369  0.38133818  0.46256651
   0.34887711  0.37022608  0.22862880
   0.34325142  0.34682458  0.53671302
   0.12626395  0.63056507  0.38197325
   0.37702063  0.62363506  0.30666137
   0.33133235  0.59073997  0.61738657
   0.11092451  0.89539876  0.14658262
   0.08569580  0.87537029  0.46356325
   0.35702854  0.87112981  0.22849414
   0.34373175  0.83902286  0.53930245
   0.62220393  0.17257602  0.38672905
   0.86687477  0.09828894  0.30820049
   0.81164418  0.12282109  0.61719572
   0.59407443  0.36838639  0.14853767
   0.59742749  0.42406581  0.46098487
   0.84431014  0.34693437  0.22948650
   0.83594002  0.35326392  0.53610000
   0.62958263  0.67820185  0.38514505
   0.87327222  0.60400572  0.30507455
   0.81526364  0.65675305  0.65160466
   0.60138102  0.86891200  0.14760006
   0.58744768  0.92425802  0.46322534
   0.85440773  0.84968599  0.22643489
   0.83891417  0.85549911  0.54515821
   0.96440078  0.38740072  0.65088145
   0.54037756  0.22161652  0.65039859
   0.56726259  0.51563824  0.70623822
   0.06888047  0.01659742  0.10335275
   0.07879504  0.03011614  0.43848905
   0.29876666  0.24213738  0.26841509
   0.30227340  0.18770240  0.55263923
   0.15171036  0.27005666  0.10760194
   0.15348010  0.27795027  0.41499009
   0.41546668  0.49095679  0.26789251
   0.35801244  0.43639654  0.59525294
   0.46247843  0.31030350  0.18409242
   0.44573765  0.37631411  0.48066171
   0.22001169  0.43688743  0.19440742
   0.19617173  0.40672046  0.51370134
   0.26463623  0.07163787  0.35630084
   0.15116346  0.07169013  0.63693160
   0.01130978  0.14607883  0.33613290
   0.89586975  0.23124825  0.65843514
   0.04808485  0.52171600  0.10971596
   0.06819626  0.52847195  0.43127355
   0.30561954  0.74353657  0.26823863
   0.38082160  0.68905933  0.56453485
   0.16309853  0.76399797  0.10666048
   0.14134152  0.77967026  0.41213162
   0.41905107  0.99362810  0.26830619
   0.37453130  0.94425186  0.59137625
   0.47389615  0.81078338  0.18560002
   0.43713736  0.87162181  0.48364442
   0.23081735  0.93636314  0.19217808
   0.18488267  0.86348298  0.51948630
   0.27438006  0.57875061  0.35842832
   0.02602641  0.64368840  0.32699224
   0.92151526  0.53791770  0.67895881
   0.55526962  0.98919610  0.10452144
   0.57284694  0.08164332  0.44150798
   0.81473499  0.19629927  0.25649698
   0.78399347  0.20068007  0.55608580
   0.64779659  0.23820903  0.10828456
   0.65611379  0.32607610  0.41021924
   0.87638181  0.44627325  0.28356626
   0.92050577  0.42921225  0.58590766
   0.97242092  0.33070688  0.18590304
   0.94376034  0.32788031  0.48713341
   0.71356988  0.40669655  0.19455714
   0.70379151  0.43633888  0.51442901
   0.75610681  0.09888873  0.35983687
   0.66599590  0.10472390  0.65198066
   0.50556279  0.18734401  0.33793061
   0.39342478  0.14835001  0.66236160
   0.55150203  0.49038915  0.10572873
   0.58517085  0.58041376  0.43807788
   0.82345970  0.69707791  0.25143803
   0.83415732  0.71817547  0.58581756
   0.65191248  0.73725671  0.10752071
   0.64574551  0.83211169  0.41094042
   0.88687019  0.94600099  0.28158269
   0.88497325  0.97904441  0.59392975
   0.98240867  0.83600901  0.18287566
   0.93395633  0.82998844  0.48601719
   0.72407678  0.91092584  0.19164282
   0.69115459  0.90703244  0.51923993
   0.77352252  0.62341383  0.35978652
   0.66660398  0.58491398  0.65498911
   0.51748812  0.68283444  0.33422597
   0.42501485  0.59162319  0.67648283
   0.54925477  0.34960575  0.69298849
   0.54115320  0.26992980  0.58294955
   0.82951500  0.77934504  0.69907774
   0.12115236  0.36619228  0.67302603
   0.17629953  0.64671539  0.62973063
   0.66605487  0.50536789  0.76472327
   0.44485537  0.60026302  0.77349144
   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
   0.61419682  0.22714076  0.56035088
   0.08074561  0.01460906  0.61899547
   0.76887066  0.85767570  0.69491620
   0.14851905  0.26936431  0.67445129
   0.11901297  0.61364820  0.66081256
   0.76212026  0.52990292  0.76292042
   0.50079997  0.62602193  0.80609262
   0.40883773  0.65019546  0.73355982
 
 position of ions in cartesian coordinates  (Angst):
   1.22250913  1.26131072  9.04343871
   3.61638795  1.20185624  7.19583206
   2.95616466  0.86516641 14.26448602
   0.95336332  3.86736548  3.50655229
   0.88511254  3.71588125 10.83686017
   3.39957020  3.60760140  5.35624237
   3.34475168  3.37956969 12.57394088
   1.23035633  6.14442782  8.94874707
   3.67380967  6.07689959  7.18436444
   3.22860844  5.75635930 14.46393500
   1.08088392  8.72505205  3.43409071
   0.83504730  8.52988822 10.86021148
   3.47900034  8.48856763  5.35308759
   3.34943217  8.17570724 12.63460522
   6.06295420  1.68163596  9.06016443
   8.44710516  0.95775888  7.22042246
   7.90892062  1.19680800 14.45946383
   5.78885135  3.58967487  3.47989300
   5.82152464  4.13223295 10.79980602
   8.22722818  3.38063952  5.37633629
   8.14566706  3.44231668 12.55957925
   6.13485461  6.60861585  9.02305498
   8.50944396  5.88562502  7.14718893
   7.94418979  6.39961188 15.26558546
   5.86004910  8.46695658  3.45792697
   5.72427818  9.00626591 10.85229503
   8.32562233  8.27961219  5.30484414
   8.17464813  8.33625709 12.77179209
   9.39742981  3.77495658 15.24864233
   5.26561187  2.15950229 15.23733004
   5.52758820  5.02454401 16.54552302
   0.67119334  0.16173057  2.42131515
   0.76780408  0.29346131 10.27278115
   2.91127794  2.35946411  6.28834284
   2.94544874  1.82903225 12.94705504
   1.47831430  2.63151851  2.52086382
   1.49555921  2.70843637  9.72225503
   4.04844028  4.78404007  6.27610000
   3.48858778  4.25238753 13.94539540
   4.50653782  3.02369660  4.31285831
   4.34341030  3.66692511 11.26078873
   2.14386431  4.25717092  4.55451483
   1.91156011  3.96321431 12.03483061
   2.57870011  0.69806233  8.34730206
   1.47298513  0.69857157 14.92182971
   0.11020612  1.42343886  7.87481402
   8.72964152  2.25335695 15.42560776
   0.46855417  5.08376765  2.57039040
   0.66452618  5.14959979 10.10373872
   2.97805460  7.24525827  6.28420879
   3.71084753  6.71441461 13.22574181
   1.58928427  7.44464070  2.49880759
   1.37727700  7.59735651  9.65528771
   4.08336772  9.68223017  6.28579156
   3.64955284  9.20109228 13.85457354
   4.61779573  7.90053271  4.34817788
   4.25960632  8.49336184 11.33066671
   2.24915812  9.12422207  4.50228656
   1.80155590  8.41405447 12.17035880
   2.67364711  5.63953114  8.39714398
   0.25360967  6.27230575  7.66066956
   8.97953958  5.24164220 15.90642973
   5.41072486  9.63904334  2.44869485
   5.58200389  0.79555864 10.34350767
   7.93903846  1.91280290  6.00912917
   7.63948325  1.95549082 13.02780017
   6.31233727  2.32118502  2.53685602
   6.39338273  3.17738986  9.61048508
   8.53974480  4.34862936  6.64329960
   8.96970278  4.18238151 13.72645717
   9.47558062  3.22251366  4.35527693
   9.19630276  3.19497066 11.41240565
   6.95325325  3.96298133  4.55802242
   6.85796969  4.25182568 12.05187823
   7.36774671  0.96360343  8.43014304
   6.48967717  1.02046319 15.27439427
   4.92636561  1.82553998  7.91693019
   3.83365695  1.44556997 15.51759561
   5.37401226  4.77850880  2.47697885
   5.70209202  5.65573741 10.26314839
   8.02405482  6.79255022  5.89060971
   8.12829586  6.99813160 13.72434633
   6.35244382  7.18406530  2.51896079
   6.29235089  8.10836258  9.62738066
   8.64194693  9.21813637  6.59682915
   8.62346254  9.54012203 13.91439613
   9.57290445  8.14633932  4.28435244
   9.10076935  8.08767296 11.38625520
   7.05563585  8.87635288  4.48974666
   6.73483149  8.83841435 12.16458692
   7.53745096  6.07474385  8.42896346
   6.49560249  5.69958899 15.34487527
   5.04256984  6.65375729  7.83013907
   4.14148070  5.76496568 15.84842327
   5.35211424  3.40667030 16.23511259
   5.27316995  2.63028235 13.65715551
   8.08305960  7.59418746 16.37776959
   1.18054736  3.56829476 15.76743846
   1.71791904  6.30180171 14.75312769
   6.49025179  4.92446644 17.91569206
   4.33481308  5.84915495 18.12110994
   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
   5.98493036  2.21333225 13.12772110
   0.78681106  0.14235536 14.50162779
   7.49212175  8.35746648 16.28027436
   1.44721715  2.62477203 15.80082900
   1.15970046  5.97958443 15.48130520
   7.42634369  5.16354362 17.87345547
   4.87995516  6.10015801 18.88487995
   3.98384567  6.33571262 17.18560472
 


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


 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   426140. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12074. kBytes
   fftplans  :      26030. kBytes
   grid      :      58576. kBytes
   one-center:        359. kBytes
   wavefun   :     299101. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 31   NGY = 31   NGZ = 77
  (NGX  = 96   NGY  = 96   NGZ  =240)
  gives a total of  73997 points

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


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


 Maximum index for non-local projection operator         1345
 Maximum index for augmentation-charges         1362 (set IRDMAX)


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


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



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



 eigenvalue-minimisations  :  2892
 total energy-change (2. order) : 0.4240708E+04  (-0.2386205E+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  =     46154.57275109
  -Hartree energ DENC   =    -76261.59412774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.33277262
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.00421583
  eigenvalues    EBANDS =     -1925.66742194
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4240.70810626 eV

  energy without entropy =     4240.70389043  energy(sigma->0) =     4240.70670099


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




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



 eigenvalue-minimisations  :  3351
 total energy-change (2. order) :-0.4665616E+04  (-0.4570075E+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  =     46154.57275109
  -Hartree energ DENC   =    -76261.59412774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.33277262
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01371765
  eigenvalues    EBANDS =     -6591.29306794
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -424.90803792 eV

  energy without entropy =     -424.92175557  energy(sigma->0) =     -424.91261047


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5167678E+03  (-0.5144767E+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  =     46154.57275109
  -Hartree energ DENC   =    -76261.59412774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.33277262
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01160535
  eigenvalues    EBANDS =     -7108.05875005
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -941.67583232 eV

  energy without entropy =     -941.68743767  energy(sigma->0) =     -941.67970077


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




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



 eigenvalue-minimisations  :  3174
 total energy-change (2. order) :-0.1241200E+02  (-0.1236507E+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  =     46154.57275109
  -Hartree energ DENC   =    -76261.59412774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.33277262
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01160194
  eigenvalues    EBANDS =     -7120.47074633
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -954.08783201 eV

  energy without entropy =     -954.09943395  energy(sigma->0) =     -954.09169932


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.4088414E+00  (-0.4082849E+00)
 number of electron     560.0000103 magnetization 
 augmentation part       51.9108869 magnetization 

 Broyden mixing:
  rms(total) = 0.81193E+01    rms(broyden)= 0.81137E+01
  rms(prec ) = 0.84313E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.57275109
  -Hartree energ DENC   =    -76261.59412774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.33277262
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01160174
  eigenvalues    EBANDS =     -7120.87958753
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -954.49667341 eV

  energy without entropy =     -954.50827515  energy(sigma->0) =     -954.50054066


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




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



 eigenvalue-minimisations  :  3048
 total energy-change (2. order) : 0.1081157E+03  (-0.4701579E+02)
 number of electron     560.0000091 magnetization 
 augmentation part       42.2732797 magnetization 

 Broyden mixing:
  rms(total) = 0.37521E+01    rms(broyden)= 0.37498E+01
  rms(prec ) = 0.37851E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1346
  1.1346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.57275109
  -Hartree energ DENC   =    -77575.93501636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1800.12560304
  PAW double counting   =     45871.06285227   -45474.45410765
  entropy T*S    EENTRO =         0.01159743
  eigenvalues    EBANDS =     -5758.48186109
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.38101027 eV

  energy without entropy =     -846.39260770  energy(sigma->0) =     -846.38487608


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




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



 eigenvalue-minimisations  :  3543
 total energy-change (2. order) : 0.4709997E+00  (-0.1453760E+01)
 number of electron     560.0000090 magnetization 
 augmentation part       41.5833042 magnetization 

 Broyden mixing:
  rms(total) = 0.14563E+01    rms(broyden)= 0.14561E+01
  rms(prec ) = 0.14848E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2776
  1.2776  1.2776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.57275109
  -Hartree energ DENC   =    -77793.38437564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1811.23890798
  PAW double counting   =     65461.14679139   -65064.24411346
  entropy T*S    EENTRO =         0.01160048
  eigenvalues    EBANDS =     -5551.96874344
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.91001060 eV

  energy without entropy =     -845.92161109  energy(sigma->0) =     -845.91387743


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




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



 eigenvalue-minimisations  :  3165
 total energy-change (2. order) : 0.3554611E+00  (-0.9740438E-01)
 number of electron     560.0000090 magnetization 
 augmentation part       41.7983981 magnetization 

 Broyden mixing:
  rms(total) = 0.59398E+00    rms(broyden)= 0.59396E+00
  rms(prec ) = 0.61199E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5586
  1.0862  1.0862  2.5035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.57275109
  -Hartree energ DENC   =    -77899.18087593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1815.15482915
  PAW double counting   =     75412.74159063   -75015.88978551
  entropy T*S    EENTRO =         0.01165359
  eigenvalues    EBANDS =     -5449.68188351
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.55454949 eV

  energy without entropy =     -845.56620308  energy(sigma->0) =     -845.55843402


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) : 0.7213456E-01  (-0.4282549E-01)
 number of electron     560.0000090 magnetization 
 augmentation part       41.7212424 magnetization 

 Broyden mixing:
  rms(total) = 0.86233E-01    rms(broyden)= 0.86187E-01
  rms(prec ) = 0.99115E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4959
  2.5190  1.0353  1.0353  1.3939

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.57275109
  -Hartree energ DENC   =    -78035.17001351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.07647160
  PAW double counting   =     83263.21690049   -82866.93727037
  entropy T*S    EENTRO =         0.01170704
  eigenvalues    EBANDS =     -5318.97013226
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.48241493 eV

  energy without entropy =     -845.49412197  energy(sigma->0) =     -845.48631728


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




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



 eigenvalue-minimisations  :  3138
 total energy-change (2. order) : 0.4259366E-02  (-0.6825271E-02)
 number of electron     560.0000090 magnetization 
 augmentation part       41.6818362 magnetization 

 Broyden mixing:
  rms(total) = 0.57578E-01    rms(broyden)= 0.57549E-01
  rms(prec ) = 0.68415E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3925
  2.5581  1.6631  1.0238  1.0238  0.6937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.57275109
  -Hartree energ DENC   =    -78062.56711255
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.61137467
  PAW double counting   =     82816.67301733   -82420.35132644
  entropy T*S    EENTRO =         0.01174374
  eigenvalues    EBANDS =     -5292.14577440
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.47815557 eV

  energy without entropy =     -845.48989931  energy(sigma->0) =     -845.48207015


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




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



 eigenvalue-minimisations  :  3147
 total energy-change (2. order) : 0.6175560E-02  (-0.7116765E-03)
 number of electron     560.0000090 magnetization 
 augmentation part       41.6941949 magnetization 

 Broyden mixing:
  rms(total) = 0.31741E-01    rms(broyden)= 0.31737E-01
  rms(prec ) = 0.43549E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4765
  2.4972  2.2719  1.0330  1.0330  1.0120  1.0120

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.57275109
  -Hartree energ DENC   =    -78077.77457010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.74873626
  PAW double counting   =     82605.25569685   -82208.84806157
  entropy T*S    EENTRO =         0.01185755
  eigenvalues    EBANDS =     -5277.15556107
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.47198001 eV

  energy without entropy =     -845.48383756  energy(sigma->0) =     -845.47593252


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) : 0.5885007E-02  (-0.6970143E-03)
 number of electron     560.0000090 magnetization 
 augmentation part       41.6944016 magnetization 

 Broyden mixing:
  rms(total) = 0.12445E-01    rms(broyden)= 0.12432E-01
  rms(prec ) = 0.23929E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5108
  2.9613  2.5102  1.1600  1.1600  0.9368  0.9235  0.9235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.57275109
  -Hartree energ DENC   =    -78100.22154405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.90552168
  PAW double counting   =     82285.34248883   -81888.86562730
  entropy T*S    EENTRO =         0.01222994
  eigenvalues    EBANDS =     -5254.92908618
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.46609500 eV

  energy without entropy =     -845.47832494  energy(sigma->0) =     -845.47017165


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




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



 eigenvalue-minimisations  :  3084
 total energy-change (2. order) : 0.3863468E-03  (-0.5265218E-03)
 number of electron     560.0000090 magnetization 
 augmentation part       41.6998993 magnetization 

 Broyden mixing:
  rms(total) = 0.14570E-01    rms(broyden)= 0.14562E-01
  rms(prec ) = 0.19764E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5221
  3.1742  2.5416  1.1658  1.1658  1.1677  1.1677  0.8970  0.8970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.57275109
  -Hartree energ DENC   =    -78118.49617739
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.99702769
  PAW double counting   =     82197.62430027   -81801.09745313
  entropy T*S    EENTRO =         0.01288215
  eigenvalues    EBANDS =     -5236.79621033
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.46570865 eV

  energy without entropy =     -845.47859080  energy(sigma->0) =     -845.47000270


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) :-0.3429710E-02  (-0.3903837E-03)
 number of electron     560.0000090 magnetization 
 augmentation part       41.6975570 magnetization 

 Broyden mixing:
  rms(total) = 0.99467E-02    rms(broyden)= 0.99333E-02
  rms(prec ) = 0.13305E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6104
  3.5116  2.4397  2.2056  1.1739  1.1739  1.0529  0.9326  1.0017  1.0017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.57275109
  -Hartree energ DENC   =    -78130.23878187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.03778177
  PAW double counting   =     82250.86221142   -81854.33919236
  entropy T*S    EENTRO =         0.01354646
  eigenvalues    EBANDS =     -5225.09462586
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.46913836 eV

  energy without entropy =     -845.48268482  energy(sigma->0) =     -845.47365385


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




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



 eigenvalue-minimisations  :  3147
 total energy-change (2. order) :-0.4733864E-02  (-0.1431855E-03)
 number of electron     560.0000090 magnetization 
 augmentation part       41.6964757 magnetization 

 Broyden mixing:
  rms(total) = 0.44560E-02    rms(broyden)= 0.44392E-02
  rms(prec ) = 0.64775E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7306
  4.9391  2.7575  2.4564  1.1010  1.1010  1.0934  1.0934  0.8988  0.9327  0.9327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.57275109
  -Hartree energ DENC   =    -78141.46748263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.06993522
  PAW double counting   =     82345.14418733   -81948.62713766
  entropy T*S    EENTRO =         0.01472866
  eigenvalues    EBANDS =     -5213.89802525
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.47387223 eV

  energy without entropy =     -845.48860089  energy(sigma->0) =     -845.47878178


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




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



 eigenvalue-minimisations  :  3138
 total energy-change (2. order) :-0.2257927E-02  (-0.7269036E-04)
 number of electron     560.0000090 magnetization 
 augmentation part       41.6946793 magnetization 

 Broyden mixing:
  rms(total) = 0.47053E-02    rms(broyden)= 0.46875E-02
  rms(prec ) = 0.57452E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6605
  5.1746  2.7384  2.4731  1.1001  1.1001  1.0713  1.0713  0.9009  0.9009  0.8672
  0.8672

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.57275109
  -Hartree energ DENC   =    -78147.29294256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.08042623
  PAW double counting   =     82356.22486624   -81959.71216076
  entropy T*S    EENTRO =         0.01609950
  eigenvalues    EBANDS =     -5208.08234089
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.47613015 eV

  energy without entropy =     -845.49222966  energy(sigma->0) =     -845.48149666


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




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



 eigenvalue-minimisations  :  3147
 total energy-change (2. order) :-0.5732783E-03  (-0.3853950E-04)
 number of electron     560.0000090 magnetization 
 augmentation part       41.6952894 magnetization 

 Broyden mixing:
  rms(total) = 0.44263E-02    rms(broyden)= 0.44134E-02
  rms(prec ) = 0.55872E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5965
  5.2709  2.7796  2.4771  1.0915  1.0915  1.0799  1.0799  0.8910  0.8910  0.9707
  0.9707  0.5644

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.57275109
  -Hartree energ DENC   =    -78148.24479796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.07775583
  PAW double counting   =     82350.59731822   -81954.08379193
  entropy T*S    EENTRO =         0.01707586
  eigenvalues    EBANDS =     -5207.13018553
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.47670343 eV

  energy without entropy =     -845.49377929  energy(sigma->0) =     -845.48239539


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




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



 eigenvalue-minimisations  :  2940
 total energy-change (2. order) : 0.1355389E-03  (-0.4733888E-05)
 number of electron     560.0000090 magnetization 
 augmentation part       41.6950834 magnetization 

 Broyden mixing:
  rms(total) = 0.47684E-02    rms(broyden)= 0.47679E-02
  rms(prec ) = 0.57420E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5679
  5.3008  1.3960  2.7837  2.4744  0.9634  0.9634  1.0886  1.0886  1.0971  1.0971
  0.9008  0.9008  0.3284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.57275109
  -Hartree energ DENC   =    -78147.97823855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.07769430
  PAW double counting   =     82353.35867408   -81956.84518400
  entropy T*S    EENTRO =         0.01652389
  eigenvalues    EBANDS =     -5207.39595969
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.47656789 eV

  energy without entropy =     -845.49309178  energy(sigma->0) =     -845.48207586


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




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



 eigenvalue-minimisations  :  2742
 total energy-change (2. order) : 0.9778053E-04  (-0.3797747E-05)
 number of electron     560.0000090 magnetization 
 augmentation part       41.6949360 magnetization 

 Broyden mixing:
  rms(total) = 0.47733E-02    rms(broyden)= 0.47702E-02
  rms(prec ) = 0.56352E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5998
  5.4037  2.3699  2.7626  2.4796  0.9809  0.9809  1.0995  1.0995  1.0892  1.0892
  0.9075  0.9075  0.6135  0.6135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.57275109
  -Hartree energ DENC   =    -78147.67381635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.07780911
  PAW double counting   =     82353.56542326   -81957.05150514
  entropy T*S    EENTRO =         0.01585471
  eigenvalues    EBANDS =     -5207.70015778
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.47647011 eV

  energy without entropy =     -845.49232482  energy(sigma->0) =     -845.48175501


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




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



 eigenvalue-minimisations  :  3543
 total energy-change (2. order) :-0.1116635E-03  (-0.1044759E-04)
 number of electron     560.0000090 magnetization 
 augmentation part       41.6950674 magnetization 

 Broyden mixing:
  rms(total) = 0.42828E-02    rms(broyden)= 0.42744E-02
  rms(prec ) = 0.50476E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6605
  5.5473  3.3285  2.7829  2.4911  1.0546  1.0546  0.9148  0.9148  1.1341  1.1341
  1.0898  1.0898  0.8986  0.8986  0.5736

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.57275109
  -Hartree energ DENC   =    -78147.24804691
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.07607145
  PAW double counting   =     82351.67860503   -81955.16370409
  entropy T*S    EENTRO =         0.01483046
  eigenvalues    EBANDS =     -5208.12425981
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.47658178 eV

  energy without entropy =     -845.49141224  energy(sigma->0) =     -845.48152526


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




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



 eigenvalue-minimisations  :  4038
 total energy-change (2. order) :-0.8249058E-03  (-0.3397220E-04)
 number of electron     560.0000090 magnetization 
 augmentation part       41.6949336 magnetization 

 Broyden mixing:
  rms(total) = 0.36208E-02    rms(broyden)= 0.36019E-02
  rms(prec ) = 0.43038E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8544
  5.6505  5.8079  2.7844  2.5185  1.7154  1.7154  1.1233  1.1233  0.8771  0.8771
  1.0578  1.0578  0.9225  0.9225  0.7588  0.7588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.57275109
  -Hartree energ DENC   =    -78146.52788073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.07216042
  PAW double counting   =     82349.65734526   -81953.14295946
  entropy T*S    EENTRO =         0.01328458
  eigenvalues    EBANDS =     -5208.83927884
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.47740668 eV

  energy without entropy =     -845.49069126  energy(sigma->0) =     -845.48183488


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




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



 eigenvalue-minimisations  :  4902
 total energy-change (2. order) :-0.1536331E-02  (-0.2416629E-03)
 number of electron     560.0000090 magnetization 
 augmentation part       41.6948455 magnetization 

 Broyden mixing:
  rms(total) = 0.10042E-01    rms(broyden)= 0.10035E-01
  rms(prec ) = 0.11418E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7406
  6.5034  3.8279  2.9882  2.4310  2.2670  0.8794  0.8794  1.1963  1.1963  1.1333
  1.0013  1.0013  0.9816  0.8959  0.8959  0.8006  0.7118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.57275109
  -Hartree energ DENC   =    -78143.42736575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.06420138
  PAW double counting   =     82345.52842933   -81949.01215181
  entropy T*S    EENTRO =         0.01178898
  eigenvalues    EBANDS =     -5211.93376722
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.47894301 eV

  energy without entropy =     -845.49073199  energy(sigma->0) =     -845.48287267


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




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



 eigenvalue-minimisations  :  3633
 total energy-change (2. order) : 0.2766439E-04  (-0.1853758E-03)
 number of electron     560.0000090 magnetization 
 augmentation part       41.6954204 magnetization 

 Broyden mixing:
  rms(total) = 0.72423E-02    rms(broyden)= 0.72392E-02
  rms(prec ) = 0.78783E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6459
  6.6301  2.7915  2.9573  1.3747  2.4575  2.1861  0.8847  0.8847  1.2031  1.2031
  1.1876  1.0052  1.0052  0.9355  0.9355  0.9247  0.7334  0.3265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.57275109
  -Hartree energ DENC   =    -78147.03627363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.06561041
  PAW double counting   =     82336.15379643   -81939.64129860
  entropy T*S    EENTRO =         0.01281166
  eigenvalues    EBANDS =     -5208.32348370
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.47891535 eV

  energy without entropy =     -845.49172701  energy(sigma->0) =     -845.48318590


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




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



 eigenvalue-minimisations  :  3660
 total energy-change (2. order) : 0.5531837E-04  (-0.7645702E-04)
 number of electron     560.0000090 magnetization 
 augmentation part       41.6954487 magnetization 

 Broyden mixing:
  rms(total) = 0.51264E-02    rms(broyden)= 0.51226E-02
  rms(prec ) = 0.55581E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5939
  6.6317  2.5476  2.9766  1.7552  2.4840  2.1209  0.8875  0.8875  1.2293  1.2293
  0.9970  0.9970  1.1213  0.9492  0.9243  0.9243  0.7152  0.4534  0.4534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.57275109
  -Hartree energ DENC   =    -78147.96227310
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.06717841
  PAW double counting   =     82335.29778656   -81938.78590626
  entropy T*S    EENTRO =         0.01360915
  eigenvalues    EBANDS =     -5207.39917687
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.47886003 eV

  energy without entropy =     -845.49246918  energy(sigma->0) =     -845.48339641


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.4260207E-04  (-0.2073925E-04)
 number of electron     560.0000090 magnetization 
 augmentation part       41.6953918 magnetization 

 Broyden mixing:
  rms(total) = 0.37703E-02    rms(broyden)= 0.37692E-02
  rms(prec ) = 0.42453E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5948
  7.0205  3.0771  2.1837  2.1837  2.5276  2.1995  1.1863  1.1863  1.1915  1.0228
  1.0228  0.9938  0.9099  0.9099  0.7935  0.8190  0.8190  0.7121  0.7121  0.4250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.57275109
  -Hartree energ DENC   =    -78148.04895198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.06741676
  PAW double counting   =     82335.09643613   -81938.58454235
  entropy T*S    EENTRO =         0.01369514
  eigenvalues    EBANDS =     -5207.31287842
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.47890263 eV

  energy without entropy =     -845.49259778  energy(sigma->0) =     -845.48346768


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




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



 eigenvalue-minimisations  :  4362
 total energy-change (2. order) : 0.7592449E-04  (-0.5096251E-04)
 number of electron     560.0000090 magnetization 
 augmentation part       41.6956068 magnetization 

 Broyden mixing:
  rms(total) = 0.51902E-02    rms(broyden)= 0.51447E-02
  rms(prec ) = 0.59395E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5620
  7.1404  2.2366  2.2366  3.0924  2.5173  2.2294  0.9286  0.9286  0.9893  0.9893
  1.1942  1.1942  0.8152  0.8152  1.0996  1.0090  0.9178  0.9178  0.7932  0.3785
  0.3785

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.57275109
  -Hartree energ DENC   =    -78150.05980910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.07131003
  PAW double counting   =     82334.24498954   -81937.73435063
  entropy T*S    EENTRO =         0.01666964
  eigenvalues    EBANDS =     -5205.30755828
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.47882671 eV

  energy without entropy =     -845.49549635  energy(sigma->0) =     -845.48438326


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




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



 eigenvalue-minimisations  :  3156
 total energy-change (2. order) : 0.1064629E-03  (-0.4619001E-04)
 number of electron     560.0000091 magnetization 
 augmentation part       41.6953484 magnetization 

 Broyden mixing:
  rms(total) = 0.63912E-02    rms(broyden)= 0.63690E-02
  rms(prec ) = 0.74172E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5338
  7.1875  2.2449  2.2449  3.0986  2.5068  2.3362  1.1467  1.1467  0.8404  0.8404
  1.0081  1.0081  1.1580  1.1580  1.0348  1.0348  0.8896  0.8896  0.7586  0.4121
  0.4121  0.3858

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.57275109
  -Hartree energ DENC   =    -78150.72761823
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.07185571
  PAW double counting   =     82333.59502444   -81937.08449146
  entropy T*S    EENTRO =         0.01820703
  eigenvalues    EBANDS =     -5204.64161981
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.47872024 eV

  energy without entropy =     -845.49692728  energy(sigma->0) =     -845.48478926


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




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



 eigenvalue-minimisations  :  3741
 total energy-change (2. order) : 0.2483819E-03  (-0.1272948E-04)
 number of electron     560.0000091 magnetization 
 augmentation part       41.6955890 magnetization 

 Broyden mixing:
  rms(total) = 0.94832E-02    rms(broyden)= 0.94596E-02
  rms(prec ) = 0.11012E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5272
  7.5906  3.3064  2.0002  2.0002  2.5292  2.5292  0.7408  1.2735  1.2735  0.9180
  0.9180  1.1027  1.1027  1.1076  1.1076  0.8593  0.8593  0.8435  0.8435  0.8295
  0.5583  0.4155  0.4155

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.57275109
  -Hartree energ DENC   =    -78151.42955363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.07185130
  PAW double counting   =     82332.07686752   -81935.56624077
  entropy T*S    EENTRO =         0.02024434
  eigenvalues    EBANDS =     -5203.94156271
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.47847186 eV

  energy without entropy =     -845.49871621  energy(sigma->0) =     -845.48521998


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




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



 eigenvalue-minimisations  :  3966
 total energy-change (2. order) :-0.4767874E-03  (-0.4267495E-04)
 number of electron     560.0000090 magnetization 
 augmentation part       41.6952063 magnetization 

 Broyden mixing:
  rms(total) = 0.31977E-02    rms(broyden)= 0.30314E-02
  rms(prec ) = 0.35492E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5329
  7.7568  3.4968  2.6155  2.6347  2.4835  1.3256  1.3256  1.3941  1.3941  1.1230
  1.1230  1.0812  1.0812  0.8832  0.8832  0.9107  0.9107  0.8038  0.8038  0.7570
  0.7570  0.4546  0.3954  0.3954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.57275109
  -Hartree energ DENC   =    -78149.74874455
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.07033054
  PAW double counting   =     82332.73401394   -81936.22206370
  entropy T*S    EENTRO =         0.01582467
  eigenvalues    EBANDS =     -5205.61823163
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.47894865 eV

  energy without entropy =     -845.49477332  energy(sigma->0) =     -845.48422354


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




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



 eigenvalue-minimisations  :  3894
 total energy-change (2. order) :-0.2968166E-03  (-0.6993353E-04)
 number of electron     560.0000090 magnetization 
 augmentation part       41.6950744 magnetization 

 Broyden mixing:
  rms(total) = 0.25955E-02    rms(broyden)= 0.25107E-02
  rms(prec ) = 0.29499E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5428
  7.8157  3.6285  3.6424  2.7013  2.4702  1.2287  1.2287  1.4755  1.4755  1.0692
  1.0692  1.0979  1.0979  0.7610  0.7610  0.8532  0.8532  0.8679  0.8679  0.8388
  0.8388  0.5253  0.5253  0.4380  0.4380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.57275109
  -Hartree energ DENC   =    -78148.41426332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.06980457
  PAW double counting   =     82334.87689163   -81938.36429797
  entropy T*S    EENTRO =         0.01378953
  eigenvalues    EBANDS =     -5206.95109199
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.47924547 eV

  energy without entropy =     -845.49303499  energy(sigma->0) =     -845.48384198


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




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



 eigenvalue-minimisations  :  4128
 total energy-change (2. order) :-0.2434787E-03  (-0.5581367E-04)
 number of electron     560.0000090 magnetization 
 augmentation part       41.6951340 magnetization 

 Broyden mixing:
  rms(total) = 0.39501E-02    rms(broyden)= 0.39354E-02
  rms(prec ) = 0.45763E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5407
  7.8484  4.1886  3.7388  2.7127  2.4748  1.1956  1.1956  1.6202  1.6202  0.7573
  0.7573  1.0564  1.0564  1.0870  1.0870  0.8408  0.8408  0.8595  0.8595  0.8569
  0.8569  0.6220  0.6220  0.4390  0.4390  0.4257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.57275109
  -Hartree energ DENC   =    -78147.20760089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.06873924
  PAW double counting   =     82336.35871948   -81939.84557570
  entropy T*S    EENTRO =         0.01277574
  eigenvalues    EBANDS =     -5208.15646890
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.47948895 eV

  energy without entropy =     -845.49226468  energy(sigma->0) =     -845.48374753


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




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



 eigenvalue-minimisations  :  3525
 total energy-change (2. order) :-0.2253049E-03  (-0.3521796E-04)
 number of electron     560.0000090 magnetization 
 augmentation part       41.6952067 magnetization 

 Broyden mixing:
  rms(total) = 0.60424E-02    rms(broyden)= 0.60399E-02
  rms(prec ) = 0.68489E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5447
  7.9456  4.6173  3.9876  2.7465  2.5065  1.7725  1.7725  1.1791  1.1791  1.0536
  1.0536  1.0873  1.0873  0.8474  0.8474  0.8663  0.8663  0.8623  0.8623  0.7161
  0.7161  0.6745  0.5766  0.5766  0.4740  0.4164  0.4164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.57275109
  -Hartree energ DENC   =    -78146.38071907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.06806203
  PAW double counting   =     82337.80009970   -81941.28635286
  entropy T*S    EENTRO =         0.01234412
  eigenvalues    EBANDS =     -5208.98307026
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.47971425 eV

  energy without entropy =     -845.49205837  energy(sigma->0) =     -845.48382896


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) :-0.1190648E-03  (-0.1247359E-04)
 number of electron     560.0000090 magnetization 
 augmentation part       41.6950064 magnetization 

 Broyden mixing:
  rms(total) = 0.70324E-02    rms(broyden)= 0.70321E-02
  rms(prec ) = 0.78991E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5114
  8.0013  4.7286  4.0449  2.7686  2.5106  1.7835  1.7835  1.1754  1.1754  1.0940
  1.0940  1.0611  1.0611  0.9042  0.9042  0.8536  0.8536  0.8317  0.8317  0.6211
  0.6211  0.6655  0.6655  0.6739  0.4102  0.4102  0.4136  0.3784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.57275109
  -Hartree energ DENC   =    -78146.04378500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.06839908
  PAW double counting   =     82338.33719710   -81941.82299496
  entropy T*S    EENTRO =         0.01221710
  eigenvalues    EBANDS =     -5209.32078871
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.47983332 eV

  energy without entropy =     -845.49205041  energy(sigma->0) =     -845.48390568


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




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



 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.2864334E-04  (-0.2588868E-05)
 number of electron     560.0000090 magnetization 
 augmentation part       41.6950676 magnetization 

 Broyden mixing:
  rms(total) = 0.74205E-02    rms(broyden)= 0.74204E-02
  rms(prec ) = 0.83040E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4940
  8.0266  4.7724  4.0908  2.7564  2.5182  1.1724  1.1724  1.7885  1.7885  0.7415
  0.7415  1.0703  1.0703  1.1000  1.1000  0.8392  0.8392  0.9134  0.9134  0.8794
  0.8418  0.6287  0.6287  0.6622  0.4919  0.4919  0.4526  0.4166  0.4166

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.57275109
  -Hartree energ DENC   =    -78145.95448796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.06835618
  PAW double counting   =     82338.35832473   -81941.84390763
  entropy T*S    EENTRO =         0.01218991
  eigenvalues    EBANDS =     -5209.41025928
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.47986196 eV

  energy without entropy =     -845.49205187  energy(sigma->0) =     -845.48392526


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




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



 eigenvalue-minimisations  :  1959
 total energy-change (2. order) : 0.1978259E-04  (-0.1551329E-06)
 number of electron     560.0000090 magnetization 
 augmentation part       41.6950660 magnetization 

 Broyden mixing:
  rms(total) = 0.72396E-02    rms(broyden)= 0.72396E-02
  rms(prec ) = 0.81121E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5220
  8.0371  5.0489  4.2549  2.8223  2.5161  1.1541  1.1541  1.8095  1.8095  1.1802
  1.1802  1.0813  1.0813  1.1101  1.1101  0.8427  0.8427  0.9412  0.9412  0.8845
  0.8068  0.6488  0.6488  0.6930  0.6337  0.6337  0.4722  0.4722  0.4248  0.4248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.57275109
  -Hartree energ DENC   =    -78146.01466340
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.06867119
  PAW double counting   =     82338.11759364   -81941.60309980
  entropy T*S    EENTRO =         0.01221873
  eigenvalues    EBANDS =     -5209.35048461
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.47984218 eV

  energy without entropy =     -845.49206090  energy(sigma->0) =     -845.48391509


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




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



 eigenvalue-minimisations  :  2211
 total energy-change (2. order) :-0.4084363E-04  (-0.1809826E-05)
 number of electron     560.0000090 magnetization 
 augmentation part       41.6949637 magnetization 

 Broyden mixing:
  rms(total) = 0.65471E-02    rms(broyden)= 0.65471E-02
  rms(prec ) = 0.75056E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4732
  8.0415  5.0189  4.2469  2.8228  2.5156  1.1550  1.1550  1.8039  1.8039  1.1695
  1.1695  1.0817  1.0817  1.1100  1.1100  0.8436  0.8436  0.9398  0.9398  0.8853
  0.8128  0.6469  0.6469  0.6915  0.6370  0.6370  0.0610  0.4739  0.4739  0.4250
  0.4250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.57275109
  -Hartree energ DENC   =    -78145.76493118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.06982323
  PAW double counting   =     82337.25849621   -81940.74358262
  entropy T*S    EENTRO =         0.01217091
  eigenvalues    EBANDS =     -5209.60178164
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.47988302 eV

  energy without entropy =     -845.49205393  energy(sigma->0) =     -845.48393999


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




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



 eigenvalue-minimisations  :  2031
 total energy-change (2. order) :-0.1672415E-04  (-0.3746917E-06)
 number of electron     560.0000090 magnetization 
 augmentation part       41.6949007 magnetization 

 Broyden mixing:
  rms(total) = 0.66077E-02    rms(broyden)= 0.66077E-02
  rms(prec ) = 0.75861E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4567
  8.0492  5.1286  4.2720  2.8484  2.5009  1.1516  1.1516  1.8609  1.8609  1.2504
  1.2504  1.0897  1.0897  1.1091  1.1091  0.8451  0.8451  0.9486  0.9486  0.8855
  0.6499  0.6499  0.8123  0.6636  0.6636  0.7052  0.1632  0.4252  0.4252  0.4381
  0.4381  0.3848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.57275109
  -Hartree energ DENC   =    -78145.70348967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.06979841
  PAW double counting   =     82337.28451469   -81940.76957498
  entropy T*S    EENTRO =         0.01215251
  eigenvalues    EBANDS =     -5209.66322278
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.47989974 eV

  energy without entropy =     -845.49205225  energy(sigma->0) =     -845.48395058


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




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



 eigenvalue-minimisations  :  1941
 total energy-change (2. order) :-0.2494051E-04  (-0.3620769E-06)
 number of electron     560.0000090 magnetization 
 augmentation part       41.6948425 magnetization 

 Broyden mixing:
  rms(total) = 0.64626E-02    rms(broyden)= 0.64626E-02
  rms(prec ) = 0.74867E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4336
  8.0283  5.1738  4.2787  2.8383  2.5077  1.8599  1.8599  1.1509  1.1509  1.2483
  1.2483  1.0853  1.0853  1.1114  1.1114  0.9478  0.9478  0.8435  0.8435  0.8891
  0.2622  0.8020  0.7073  0.6460  0.6460  0.5872  0.5872  0.5218  0.5218  0.4829
  0.4829  0.4258  0.4258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.57275109
  -Hartree energ DENC   =    -78145.58183457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.07044938
  PAW double counting   =     82337.34007633   -81940.82501258
  entropy T*S    EENTRO =         0.01212830
  eigenvalues    EBANDS =     -5209.78565363
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.47992468 eV

  energy without entropy =     -845.49205298  energy(sigma->0) =     -845.48396745


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




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



 eigenvalue-minimisations  :  2049
 total energy-change (2. order) :-0.3442395E-04  (-0.3755443E-06)
 number of electron     560.0000090 magnetization 
 augmentation part       41.6947999 magnetization 

 Broyden mixing:
  rms(total) = 0.67061E-02    rms(broyden)= 0.67061E-02
  rms(prec ) = 0.77640E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3963
  8.0293  5.1823  4.2816  2.8385  2.5071  1.8601  1.8601  1.1507  1.1507  1.2465
  1.2465  1.0856  1.0856  1.1115  1.1115  0.9486  0.9486  0.8890  0.8441  0.8441
  0.2840  0.8021  0.7071  0.6471  0.6471  0.6014  0.6014  0.5067  0.5067  0.4807
  0.4807  0.4256  0.4256  0.1353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.57275109
  -Hartree energ DENC   =    -78145.46748493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.07039534
  PAW double counting   =     82337.66383202   -81941.14877718
  entropy T*S    EENTRO =         0.01209281
  eigenvalues    EBANDS =     -5209.89993924
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.47995911 eV

  energy without entropy =     -845.49205192  energy(sigma->0) =     -845.48399004


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




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



 eigenvalue-minimisations  :  1770
 total energy-change (2. order) :-0.1316328E-04  (-0.3967931E-06)
 number of electron     560.0000090 magnetization 
 augmentation part       41.6947769 magnetization 

 Broyden mixing:
  rms(total) = 0.68931E-02    rms(broyden)= 0.68931E-02
  rms(prec ) = 0.79614E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3933
  8.0228  5.1882  4.2980  2.8433  2.5119  1.1516  1.1516  1.8695  1.8695  1.2317
  1.2317  0.4888  0.4888  1.0870  1.0870  1.1158  1.1158  0.9451  0.9451  0.8489
  0.8489  0.7147  0.7147  0.8922  0.8059  0.6911  0.6449  0.6449  0.6005  0.6005
  0.5010  0.5010  0.4275  0.4275  0.2598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.57275109
  -Hartree energ DENC   =    -78145.42579048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.07042167
  PAW double counting   =     82337.82431955   -81941.30925599
  entropy T*S    EENTRO =         0.01208050
  eigenvalues    EBANDS =     -5209.94166960
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.47997227 eV

  energy without entropy =     -845.49205277  energy(sigma->0) =     -845.48399910


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




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



 eigenvalue-minimisations  :  1644
 total energy-change (2. order) :-0.4286303E-05  (-0.9448297E-07)
 number of electron     560.0000090 magnetization 
 augmentation part       41.6947769 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46154.57275109
  -Hartree energ DENC   =    -78145.41376456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.07014068
  PAW double counting   =     82337.62491799   -81941.10980909
  entropy T*S    EENTRO =         0.01207650
  eigenvalues    EBANDS =     -5209.95346017
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.47997656 eV

  energy without entropy =     -845.49205306  energy(sigma->0) =     -845.48400206


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




 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 -90.1901       2 -90.2303       3 -89.9832       4 -89.9862       5 -89.9248
       6 -90.2035       7 -90.1907       8 -90.0792       9 -90.1762      10 -89.9729
      11 -89.9658      12 -90.2655      13 -90.1934      14 -90.1144      15 -90.3260
      16 -90.2096      17 -90.9735      18 -90.0005      19 -90.2138      20 -90.1734
      21 -90.2428      22 -90.1181      23 -90.1073      24 -90.3023      25 -89.9856
      26 -90.3972      27 -90.1715      28 -91.0195      29 -90.5743      30 -90.2708
      31 -90.4531      32 -75.5025      33 -76.1667      34 -76.1075      35 -75.8768
      36 -76.5132      37 -75.9852      38 -76.1017      39 -75.6799      40 -76.0697
      41 -76.0567      42 -76.0761      43 -75.5853      44 -76.0984      45 -76.0916
      46 -76.1048      47 -76.5017      48 -75.5264      49 -75.8676      50 -76.0619
      51 -75.9573      52 -76.4963      53 -76.0755      54 -76.1167      55 -76.0001
      56 -76.0615      57 -76.1290      58 -76.0600      59 -76.1780      60 -76.0303
      61 -75.9936      62 -76.3266      63 -75.5338      64 -76.3458      65 -76.0916
      66 -76.6964      67 -76.5620      68 -76.2739      69 -76.0699      70 -76.3667
      71 -76.0794      72 -76.1702      73 -76.0614      74 -76.3293      75 -76.1670
      76 -76.5147      77 -76.1932      78 -76.0573      79 -75.5559      80 -75.9578
      81 -76.0527      82 -76.3339      83 -76.5589      84 -76.0896      85 -76.1125
      86 -76.7146      87 -76.0612      88 -76.3343      89 -76.0482      90 -76.2531
      91 -76.0801      92 -75.6287      93 -76.0978      94 -76.1224      95 -75.9706
      96 -76.2112      97 -76.0681      98 -76.1426      99 -75.8614     100 -75.3768
     101 -76.1517     102 -38.9892     103 -40.7361     104 -39.0269     105 -40.7123
     106 -39.0027     107 -40.7757     108 -39.0335     109 -40.7759     110 -40.2257
     111 -40.0964     112 -40.4024     113 -39.9987     114 -39.9724     115 -39.7651
     116 -40.2406     117 -38.9293
 
 
 
 E-fermi :  -1.8006     XC(G=0):  -6.1312     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1923      2.00000
      2     -21.7575      2.00000
      3     -21.6145      2.00000
      4     -21.5638      2.00000
      5     -21.4889      2.00000
      6     -21.4133      2.00000
      7     -21.4059      2.00000
      8     -21.3900      2.00000
      9     -21.3766      2.00000
     10     -21.3666      2.00000
     11     -21.3664      2.00000
     12     -21.2847      2.00000
     13     -21.2055      2.00000
     14     -21.1603      2.00000
     15     -21.0575      2.00000
     16     -20.9701      2.00000
     17     -20.9223      2.00000
     18     -20.8976      2.00000
     19     -20.8864      2.00000
     20     -20.8595      2.00000
     21     -20.8490      2.00000
     22     -20.8159      2.00000
     23     -20.8138      2.00000
     24     -20.6999      2.00000
     25     -20.5771      2.00000
     26     -20.4831      2.00000
     27     -20.4493      2.00000
     28     -20.4199      2.00000
     29     -20.3816      2.00000
     30     -20.3722      2.00000
     31     -20.3658      2.00000
     32     -20.3361      2.00000
     33     -20.2247      2.00000
     34     -20.1765      2.00000
     35     -20.1713      2.00000
     36     -20.1428      2.00000
     37     -20.1156      2.00000
     38     -20.0766      2.00000
     39     -20.0672      2.00000
     40     -20.0244      2.00000
     41     -19.9756      2.00000
     42     -19.9565      2.00000
     43     -19.9155      2.00000
     44     -19.8843      2.00000
     45     -19.8727      2.00000
     46     -19.8433      2.00000
     47     -19.8383      2.00000
     48     -19.8141      2.00000
     49     -19.8013      2.00000
     50     -19.7950      2.00000
     51     -19.7842      2.00000
     52     -19.7743      2.00000
     53     -19.7695      2.00000
     54     -19.7685      2.00000
     55     -19.7499      2.00000
     56     -19.7261      2.00000
     57     -19.7218      2.00000
     58     -19.7108      2.00000
     59     -19.7048      2.00000
     60     -19.6957      2.00000
     61     -19.6841      2.00000
     62     -19.6736      2.00000
     63     -19.6564      2.00000
     64     -19.6309      2.00000
     65     -19.6073      2.00000
     66     -19.6030      2.00000
     67     -19.5736      2.00000
     68     -19.5256      2.00000
     69     -19.3829      2.00000
     70     -19.1637      2.00000
     71     -11.5988      2.00000
     72     -11.1590      2.00000
     73     -10.9791      2.00000
     74     -10.8656      2.00000
     75     -10.8544      2.00000
     76     -10.7820      2.00000
     77     -10.7701      2.00000
     78     -10.7228      2.00000
     79     -10.6617      2.00000
     80     -10.6176      2.00000
     81     -10.3584      2.00000
     82     -10.0875      2.00000
     83     -10.0339      2.00000
     84     -10.0114      2.00000
     85      -9.8616      2.00000
     86      -9.8093      2.00000
     87      -9.7802      2.00000
     88      -9.7367      2.00000
     89      -9.7136      2.00000
     90      -9.6451      2.00000
     91      -9.5710      2.00000
     92      -9.4461      2.00000
     93      -9.2339      2.00000
     94      -8.9762      2.00000
     95      -8.9639      2.00000
     96      -8.8825      2.00000
     97      -8.8613      2.00000
     98      -8.7894      2.00000
     99      -8.7443      2.00000
    100      -8.6646      2.00000
    101      -8.6449      2.00000
    102      -8.5888      2.00000
    103      -8.5313      2.00000
    104      -8.3254      2.00000
    105      -8.2577      2.00000
    106      -8.2424      2.00000
    107      -8.1315      2.00000
    108      -8.0914      2.00000
    109      -8.0823      2.00000
    110      -8.0522      2.00000
    111      -8.0440      2.00000
    112      -8.0342      2.00000
    113      -7.9748      2.00000
    114      -7.9444      2.00000
    115      -7.9050      2.00000
    116      -7.8950      2.00000
    117      -7.8835      2.00000
    118      -7.8479      2.00000
    119      -7.8189      2.00000
    120      -7.8086      2.00000
    121      -7.7867      2.00000
    122      -7.6941      2.00000
    123      -7.6832      2.00000
    124      -7.6614      2.00000
    125      -7.6482      2.00000
    126      -7.6189      2.00000
    127      -7.6031      2.00000
    128      -7.5588      2.00000
    129      -7.5419      2.00000
    130      -7.4774      2.00000
    131      -7.4518      2.00000
    132      -7.4385      2.00000
    133      -7.4147      2.00000
    134      -7.4056      2.00000
    135      -7.2984      2.00000
    136      -7.2714      2.00000
    137      -7.2061      2.00000
    138      -7.0153      2.00000
    139      -6.9326      2.00000
    140      -6.8393      2.00000
    141      -6.6862      2.00000
    142      -6.3564      2.00000
    143      -5.9921      2.00000
    144      -5.7969      2.00000
    145      -5.7646      2.00000
    146      -5.7165      2.00000
    147      -5.6237      2.00000
    148      -5.5513      2.00000
    149      -5.5132      2.00000
    150      -5.4801      2.00000
    151      -5.4696      2.00000
    152      -5.4579      2.00000
    153      -5.4181      2.00000
    154      -5.4047      2.00000
    155      -5.3895      2.00000
    156      -5.3479      2.00000
    157      -5.3341      2.00000
    158      -5.2955      2.00000
    159      -5.2746      2.00000
    160      -5.2318      2.00000
    161      -5.2178      2.00000
    162      -5.2022      2.00000
    163      -5.1807      2.00000
    164      -5.1675      2.00000
    165      -5.1361      2.00000
    166      -5.0748      2.00000
    167      -5.0663      2.00000
    168      -5.0229      2.00000
    169      -4.9812      2.00000
    170      -4.9573      2.00000
    171      -4.9373      2.00000
    172      -4.9070      2.00000
    173      -4.8949      2.00000
    174      -4.8762      2.00000
    175      -4.8501      2.00000
    176      -4.8270      2.00000
    177      -4.7866      2.00000
    178      -4.7711      2.00000
    179      -4.7390      2.00000
    180      -4.7212      2.00000
    181      -4.7041      2.00000
    182      -4.6853      2.00000
    183      -4.6698      2.00000
    184      -4.6526      2.00000
    185      -4.6186      2.00000
    186      -4.6064      2.00000
    187      -4.5897      2.00000
    188      -4.5849      2.00000
    189      -4.5741      2.00000
    190      -4.5232      2.00000
    191      -4.5009      2.00000
    192      -4.4869      2.00000
    193      -4.4610      2.00000
    194      -4.4419      2.00000
    195      -4.3959      2.00000
    196      -4.3769      2.00000
    197      -4.3696      2.00000
    198      -4.3487      2.00000
    199      -4.2849      2.00000
    200      -4.2630      2.00000
    201      -4.2471      2.00000
    202      -4.2265      2.00000
    203      -4.2063      2.00000
    204      -4.1896      2.00000
    205      -4.1791      2.00000
    206      -4.1772      2.00000
    207      -4.1333      2.00000
    208      -4.1224      2.00000
    209      -4.0854      2.00000
    210      -4.0764      2.00000
    211      -4.0683      2.00000
    212      -4.0425      2.00000
    213      -3.9940      2.00000
    214      -3.9544      2.00000
    215      -3.9303      2.00000
    216      -3.9181      2.00000
    217      -3.8971      2.00000
    218      -3.8520      2.00000
    219      -3.8397      2.00000
    220      -3.8221      2.00000
    221      -3.7838      2.00000
    222      -3.7647      2.00000
    223      -3.7358      2.00000
    224      -3.7211      2.00000
    225      -3.6957      2.00000
    226      -3.6808      2.00000
    227      -3.6636      2.00000
    228      -3.6419      2.00000
    229      -3.6250      2.00000
    230      -3.6142      2.00000
    231      -3.5994      2.00000
    232      -3.5801      2.00000
    233      -3.5256      2.00000
    234      -3.5004      2.00000
    235      -3.4941      2.00000
    236      -3.4661      2.00000
    237      -3.4562      2.00000
    238      -3.4453      2.00000
    239      -3.4409      2.00000
    240      -3.4030      2.00000
    241      -3.3571      2.00000
    242      -3.3483      2.00000
    243      -3.3176      2.00000
    244      -3.2783      2.00000
    245      -3.2683      2.00000
    246      -3.2500      2.00000
    247      -3.2404      2.00000
    248      -3.2174      2.00000
    249      -3.1934      2.00000
    250      -3.1837      2.00000
    251      -3.1583      2.00000
    252      -3.1297      2.00000
    253      -3.1192      2.00000
    254      -3.0671      2.00000
    255      -3.0593      2.00000
    256      -3.0395      2.00000
    257      -3.0274      2.00000
    258      -3.0177      2.00000
    259      -3.0132      2.00000
    260      -2.9895      2.00000
    261      -2.9631      2.00000
    262      -2.9511      2.00000
    263      -2.9352      2.00000
    264      -2.9000      2.00000
    265      -2.8512      2.00000
    266      -2.8123      2.00000
    267      -2.7883      2.00000
    268      -2.7553      2.00000
    269      -2.7460      2.00000
    270      -2.6956      2.00000
    271      -2.6553      2.00000
    272      -2.6274      2.00000
    273      -2.6132      2.00000
    274      -2.5875      2.00000
    275      -2.5356      2.00000
    276      -2.5160      2.00001
    277      -2.4600      2.00003
    278      -2.4346      2.00007
    279      -2.3168      2.00160
    280      -1.9693      2.00062
    281       2.7078     -0.00000
    282       3.0807     -0.00000
    283       3.6526      0.00000
    284       4.0278      0.00000
    285       4.3518      0.00000
    286       4.3784      0.00000
    287       4.4939      0.00000
    288       4.6497      0.00000
    289       4.7315      0.00000
    290       4.8754      0.00000
    291       5.0003      0.00000
    292       5.0750      0.00000
    293       5.1147      0.00000
    294       5.2291      0.00000
    295       5.2702      0.00000
    296       5.3305      0.00000
    297       5.3777      0.00000
    298       5.3999      0.00000
    299       5.5348      0.00000
    300       5.5607      0.00000
    301       5.6139      0.00000
    302       5.7167      0.00000
    303       5.7829      0.00000
    304       5.8807      0.00000
    305       5.9195      0.00000
    306       5.9283      0.00000
    307       5.9916      0.00000
    308       6.0453      0.00000
    309       6.0940      0.00000
    310       6.1747      0.00000
    311       6.2080      0.00000
    312       6.2380      0.00000
    313       6.3022      0.00000
    314       6.3554      0.00000
    315       6.3865      0.00000
    316       6.4115      0.00000
    317       6.4494      0.00000
    318       6.4919      0.00000
    319       6.5021      0.00000
    320       6.5318      0.00000
    321       6.6022      0.00000
    322       6.6206      0.00000
    323       6.6288      0.00000
    324       6.6690      0.00000
    325       6.6795      0.00000
    326       6.7162      0.00000
    327       6.7596      0.00000
    328       6.7696      0.00000
    329       6.8402      0.00000
    330       6.8443      0.00000
    331       6.8672      0.00000
    332       6.9145      0.00000
    333       6.9276      0.00000
    334       6.9475      0.00000
    335       6.9913      0.00000
    336       7.0146      0.00000
    337       7.0598      0.00000
    338       7.0630      0.00000
    339       7.1057      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1739      2.00000
      2     -21.7123      2.00000
      3     -21.6659      2.00000
      4     -21.5955      2.00000
      5     -21.5138      2.00000
      6     -21.4441      2.00000
      7     -21.4147      2.00000
      8     -21.3537      2.00000
      9     -21.3233      2.00000
     10     -21.2913      2.00000
     11     -21.2818      2.00000
     12     -21.2641      2.00000
     13     -21.2578      2.00000
     14     -21.2171      2.00000
     15     -21.1671      2.00000
     16     -21.1614      2.00000
     17     -21.0162      2.00000
     18     -20.9686      2.00000
     19     -20.8478      2.00000
     20     -20.8087      2.00000
     21     -20.7987      2.00000
     22     -20.7301      2.00000
     23     -20.6518      2.00000
     24     -20.6047      2.00000
     25     -20.5799      2.00000
     26     -20.5121      2.00000
     27     -20.5115      2.00000
     28     -20.4607      2.00000
     29     -20.4214      2.00000
     30     -20.3387      2.00000
     31     -20.2724      2.00000
     32     -20.2575      2.00000
     33     -20.2231      2.00000
     34     -20.2141      2.00000
     35     -20.1891      2.00000
     36     -20.1353      2.00000
     37     -20.0977      2.00000
     38     -20.0895      2.00000
     39     -20.0180      2.00000
     40     -19.9841      2.00000
     41     -19.9698      2.00000
     42     -19.9475      2.00000
     43     -19.9141      2.00000
     44     -19.9045      2.00000
     45     -19.8796      2.00000
     46     -19.8545      2.00000
     47     -19.8397      2.00000
     48     -19.8242      2.00000
     49     -19.8034      2.00000
     50     -19.7969      2.00000
     51     -19.7918      2.00000
     52     -19.7864      2.00000
     53     -19.7781      2.00000
     54     -19.7715      2.00000
     55     -19.7577      2.00000
     56     -19.7456      2.00000
     57     -19.7435      2.00000
     58     -19.7309      2.00000
     59     -19.7129      2.00000
     60     -19.7035      2.00000
     61     -19.6961      2.00000
     62     -19.6867      2.00000
     63     -19.6755      2.00000
     64     -19.6220      2.00000
     65     -19.6046      2.00000
     66     -19.6005      2.00000
     67     -19.5694      2.00000
     68     -19.5258      2.00000
     69     -19.3833      2.00000
     70     -19.1684      2.00000
     71     -11.3686      2.00000
     72     -11.2739      2.00000
     73     -11.0350      2.00000
     74     -10.9564      2.00000
     75     -10.8673      2.00000
     76     -10.7520      2.00000
     77     -10.6048      2.00000
     78     -10.5882      2.00000
     79     -10.5626      2.00000
     80     -10.4773      2.00000
     81     -10.4443      2.00000
     82     -10.4211      2.00000
     83     -10.3934      2.00000
     84     -10.1887      2.00000
     85     -10.0274      2.00000
     86      -9.8544      2.00000
     87      -9.8190      2.00000
     88      -9.6476      2.00000
     89      -9.4846      2.00000
     90      -9.2918      2.00000
     91      -9.2300      2.00000
     92      -9.2045      2.00000
     93      -9.1131      2.00000
     94      -9.0894      2.00000
     95      -9.0592      2.00000
     96      -9.0221      2.00000
     97      -8.9783      2.00000
     98      -8.9269      2.00000
     99      -8.8348      2.00000
    100      -8.7722      2.00000
    101      -8.7354      2.00000
    102      -8.5631      2.00000
    103      -8.4054      2.00000
    104      -8.3745      2.00000
    105      -8.3191      2.00000
    106      -8.2104      2.00000
    107      -8.1632      2.00000
    108      -8.0983      2.00000
    109      -8.0805      2.00000
    110      -8.0626      2.00000
    111      -8.0505      2.00000
    112      -8.0063      2.00000
    113      -7.9608      2.00000
    114      -7.9254      2.00000
    115      -7.9064      2.00000
    116      -7.8894      2.00000
    117      -7.8610      2.00000
    118      -7.8240      2.00000
    119      -7.8016      2.00000
    120      -7.7766      2.00000
    121      -7.7328      2.00000
    122      -7.6935      2.00000
    123      -7.6630      2.00000
    124      -7.6586      2.00000
    125      -7.6388      2.00000
    126      -7.5907      2.00000
    127      -7.5818      2.00000
    128      -7.5602      2.00000
    129      -7.5435      2.00000
    130      -7.4924      2.00000
    131      -7.4676      2.00000
    132      -7.4427      2.00000
    133      -7.4266      2.00000
    134      -7.4029      2.00000
    135      -7.3350      2.00000
    136      -7.3290      2.00000
    137      -7.2856      2.00000
    138      -7.0192      2.00000
    139      -6.9224      2.00000
    140      -6.8084      2.00000
    141      -6.6662      2.00000
    142      -6.3972      2.00000
    143      -5.9105      2.00000
    144      -5.7767      2.00000
    145      -5.7737      2.00000
    146      -5.7458      2.00000
    147      -5.6309      2.00000
    148      -5.5938      2.00000
    149      -5.5265      2.00000
    150      -5.4878      2.00000
    151      -5.4701      2.00000
    152      -5.4487      2.00000
    153      -5.4167      2.00000
    154      -5.4019      2.00000
    155      -5.3389      2.00000
    156      -5.3194      2.00000
    157      -5.2730      2.00000
    158      -5.2645      2.00000
    159      -5.2509      2.00000
    160      -5.2331      2.00000
    161      -5.2089      2.00000
    162      -5.1893      2.00000
    163      -5.1584      2.00000
    164      -5.1221      2.00000
    165      -5.1013      2.00000
    166      -5.0902      2.00000
    167      -5.0572      2.00000
    168      -5.0399      2.00000
    169      -5.0199      2.00000
    170      -5.0014      2.00000
    171      -4.9839      2.00000
    172      -4.9588      2.00000
    173      -4.9387      2.00000
    174      -4.9097      2.00000
    175      -4.8783      2.00000
    176      -4.8516      2.00000
    177      -4.8299      2.00000
    178      -4.7689      2.00000
    179      -4.7577      2.00000
    180      -4.7336      2.00000
    181      -4.7310      2.00000
    182      -4.6852      2.00000
    183      -4.6561      2.00000
    184      -4.6495      2.00000
    185      -4.6351      2.00000
    186      -4.6009      2.00000
    187      -4.5803      2.00000
    188      -4.5518      2.00000
    189      -4.5243      2.00000
    190      -4.5050      2.00000
    191      -4.4901      2.00000
    192      -4.4606      2.00000
    193      -4.4295      2.00000
    194      -4.3955      2.00000
    195      -4.3873      2.00000
    196      -4.3816      2.00000
    197      -4.3339      2.00000
    198      -4.3268      2.00000
    199      -4.2916      2.00000
    200      -4.2650      2.00000
    201      -4.2273      2.00000
    202      -4.2095      2.00000
    203      -4.1963      2.00000
    204      -4.1831      2.00000
    205      -4.1556      2.00000
    206      -4.1196      2.00000
    207      -4.1088      2.00000
    208      -4.0847      2.00000
    209      -4.0604      2.00000
    210      -4.0507      2.00000
    211      -4.0420      2.00000
    212      -4.0323      2.00000
    213      -4.0102      2.00000
    214      -3.9927      2.00000
    215      -3.9595      2.00000
    216      -3.9315      2.00000
    217      -3.8853      2.00000
    218      -3.8668      2.00000
    219      -3.8500      2.00000
    220      -3.8438      2.00000
    221      -3.8302      2.00000
    222      -3.8109      2.00000
    223      -3.7820      2.00000
    224      -3.7604      2.00000
    225      -3.7061      2.00000
    226      -3.6934      2.00000
    227      -3.6876      2.00000
    228      -3.6633      2.00000
    229      -3.6565      2.00000
    230      -3.6350      2.00000
    231      -3.6095      2.00000
    232      -3.6026      2.00000
    233      -3.5742      2.00000
    234      -3.5254      2.00000
    235      -3.5171      2.00000
    236      -3.5025      2.00000
    237      -3.4649      2.00000
    238      -3.4618      2.00000
    239      -3.4386      2.00000
    240      -3.3888      2.00000
    241      -3.3387      2.00000
    242      -3.3099      2.00000
    243      -3.2879      2.00000
    244      -3.2693      2.00000
    245      -3.2524      2.00000
    246      -3.2390      2.00000
    247      -3.2353      2.00000
    248      -3.1936      2.00000
    249      -3.1493      2.00000
    250      -3.1426      2.00000
    251      -3.1392      2.00000
    252      -3.1215      2.00000
    253      -3.1025      2.00000
    254      -3.0861      2.00000
    255      -3.0672      2.00000
    256      -3.0315      2.00000
    257      -3.0268      2.00000
    258      -3.0132      2.00000
    259      -2.9975      2.00000
    260      -2.9754      2.00000
    261      -2.9716      2.00000
    262      -2.9378      2.00000
    263      -2.9077      2.00000
    264      -2.8829      2.00000
    265      -2.8400      2.00000
    266      -2.8155      2.00000
    267      -2.8037      2.00000
    268      -2.7952      2.00000
    269      -2.7134      2.00000
    270      -2.6908      2.00000
    271      -2.6698      2.00000
    272      -2.6524      2.00000
    273      -2.6126      2.00000
    274      -2.5889      2.00000
    275      -2.5602      2.00000
    276      -2.5111      2.00001
    277      -2.5043      2.00001
    278      -2.4647      2.00003
    279      -2.3186      2.00153
    280      -1.9678      1.99730
    281       2.9982     -0.00000
    282       3.5054     -0.00000
    283       3.5886      0.00000
    284       3.7489      0.00000
    285       4.0600      0.00000
    286       4.2057      0.00000
    287       4.4947      0.00000
    288       4.6371      0.00000
    289       4.7029      0.00000
    290       4.7867      0.00000
    291       4.8508      0.00000
    292       4.9381      0.00000
    293       5.0793      0.00000
    294       5.0942      0.00000
    295       5.2039      0.00000
    296       5.3224      0.00000
    297       5.4528      0.00000
    298       5.5494      0.00000
    299       5.6019      0.00000
    300       5.6343      0.00000
    301       5.7496      0.00000
    302       5.7549      0.00000
    303       5.8051      0.00000
    304       5.8728      0.00000
    305       5.9376      0.00000
    306       5.9953      0.00000
    307       6.0832      0.00000
    308       6.1218      0.00000
    309       6.1340      0.00000
    310       6.1629      0.00000
    311       6.1715      0.00000
    312       6.2117      0.00000
    313       6.3052      0.00000
    314       6.3239      0.00000
    315       6.3910      0.00000
    316       6.4370      0.00000
    317       6.4911      0.00000
    318       6.5160      0.00000
    319       6.5299      0.00000
    320       6.5605      0.00000
    321       6.5992      0.00000
    322       6.6126      0.00000
    323       6.6592      0.00000
    324       6.7013      0.00000
    325       6.7678      0.00000
    326       6.7789      0.00000
    327       6.8148      0.00000
    328       6.8283      0.00000
    329       6.8354      0.00000
    330       6.8574      0.00000
    331       6.8830      0.00000
    332       6.9055      0.00000
    333       6.9213      0.00000
    334       6.9358      0.00000
    335       6.9641      0.00000
    336       6.9820      0.00000
    337       7.0118      0.00000
    338       7.0594      0.00000
    339       7.0707      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.1802      2.00000
      2     -21.6840      2.00000
      3     -21.6405      2.00000
      4     -21.5834      2.00000
      5     -21.5245      2.00000
      6     -21.4800      2.00000
      7     -21.4468      2.00000
      8     -21.3390      2.00000
      9     -21.3029      2.00000
     10     -21.2863      2.00000
     11     -21.2707      2.00000
     12     -21.2585      2.00000
     13     -21.2403      2.00000
     14     -21.2241      2.00000
     15     -21.2140      2.00000
     16     -21.2045      2.00000
     17     -21.0479      2.00000
     18     -20.9438      2.00000
     19     -20.8825      2.00000
     20     -20.8149      2.00000
     21     -20.7414      2.00000
     22     -20.6629      2.00000
     23     -20.6321      2.00000
     24     -20.5834      2.00000
     25     -20.5414      2.00000
     26     -20.5300      2.00000
     27     -20.5169      2.00000
     28     -20.4949      2.00000
     29     -20.4240      2.00000
     30     -20.3779      2.00000
     31     -20.3240      2.00000
     32     -20.2638      2.00000
     33     -20.2496      2.00000
     34     -20.2337      2.00000
     35     -20.1708      2.00000
     36     -20.1398      2.00000
     37     -20.0741      2.00000
     38     -20.0519      2.00000
     39     -20.0236      2.00000
     40     -19.9878      2.00000
     41     -19.9682      2.00000
     42     -19.9458      2.00000
     43     -19.9235      2.00000
     44     -19.8984      2.00000
     45     -19.8668      2.00000
     46     -19.8466      2.00000
     47     -19.8297      2.00000
     48     -19.8232      2.00000
     49     -19.8077      2.00000
     50     -19.7990      2.00000
     51     -19.7866      2.00000
     52     -19.7750      2.00000
     53     -19.7715      2.00000
     54     -19.7682      2.00000
     55     -19.7511      2.00000
     56     -19.7423      2.00000
     57     -19.7179      2.00000
     58     -19.6973      2.00000
     59     -19.6936      2.00000
     60     -19.6880      2.00000
     61     -19.6782      2.00000
     62     -19.6713      2.00000
     63     -19.6666      2.00000
     64     -19.6639      2.00000
     65     -19.6481      2.00000
     66     -19.6418      2.00000
     67     -19.6042      2.00000
     68     -19.5565      2.00000
     69     -19.3708      2.00000
     70     -19.1638      2.00000
     71     -11.3913      2.00000
     72     -11.3255      2.00000
     73     -11.0879      2.00000
     74     -10.9792      2.00000
     75     -10.7940      2.00000
     76     -10.6691      2.00000
     77     -10.6001      2.00000
     78     -10.5162      2.00000
     79     -10.4935      2.00000
     80     -10.4648      2.00000
     81     -10.4394      2.00000
     82     -10.4106      2.00000
     83     -10.3553      2.00000
     84     -10.3083      2.00000
     85      -9.9791      2.00000
     86      -9.9563      2.00000
     87      -9.9385      2.00000
     88      -9.6353      2.00000
     89      -9.5258      2.00000
     90      -9.2035      2.00000
     91      -9.1735      2.00000
     92      -9.1433      2.00000
     93      -9.1210      2.00000
     94      -9.0952      2.00000
     95      -9.0668      2.00000
     96      -9.0500      2.00000
     97      -9.0065      2.00000
     98      -8.8965      2.00000
     99      -8.7732      2.00000
    100      -8.6935      2.00000
    101      -8.5398      2.00000
    102      -8.5194      2.00000
    103      -8.4712      2.00000
    104      -8.4424      2.00000
    105      -8.3676      2.00000
    106      -8.3056      2.00000
    107      -8.2688      2.00000
    108      -8.1973      2.00000
    109      -8.1716      2.00000
    110      -8.0861      2.00000
    111      -8.0337      2.00000
    112      -8.0287      2.00000
    113      -8.0028      2.00000
    114      -7.9302      2.00000
    115      -7.8821      2.00000
    116      -7.8683      2.00000
    117      -7.8435      2.00000
    118      -7.8014      2.00000
    119      -7.7955      2.00000
    120      -7.7799      2.00000
    121      -7.7406      2.00000
    122      -7.7078      2.00000
    123      -7.6690      2.00000
    124      -7.6342      2.00000
    125      -7.6082      2.00000
    126      -7.6038      2.00000
    127      -7.5915      2.00000
    128      -7.5583      2.00000
    129      -7.5210      2.00000
    130      -7.5020      2.00000
    131      -7.4952      2.00000
    132      -7.4653      2.00000
    133      -7.4122      2.00000
    134      -7.3812      2.00000
    135      -7.3716      2.00000
    136      -7.3438      2.00000
    137      -7.2199      2.00000
    138      -6.9777      2.00000
    139      -6.9255      2.00000
    140      -6.8646      2.00000
    141      -6.7070      2.00000
    142      -6.3507      2.00000
    143      -5.9407      2.00000
    144      -5.7833      2.00000
    145      -5.6786      2.00000
    146      -5.5760      2.00000
    147      -5.5679      2.00000
    148      -5.5576      2.00000
    149      -5.5145      2.00000
    150      -5.5028      2.00000
    151      -5.4741      2.00000
    152      -5.4470      2.00000
    153      -5.4196      2.00000
    154      -5.4120      2.00000
    155      -5.3789      2.00000
    156      -5.3679      2.00000
    157      -5.3485      2.00000
    158      -5.3254      2.00000
    159      -5.2518      2.00000
    160      -5.2012      2.00000
    161      -5.1904      2.00000
    162      -5.1587      2.00000
    163      -5.1230      2.00000
    164      -5.1140      2.00000
    165      -5.0941      2.00000
    166      -5.0695      2.00000
    167      -5.0525      2.00000
    168      -5.0238      2.00000
    169      -4.9970      2.00000
    170      -4.9819      2.00000
    171      -4.9653      2.00000
    172      -4.9388      2.00000
    173      -4.9275      2.00000
    174      -4.8738      2.00000
    175      -4.8484      2.00000
    176      -4.8248      2.00000
    177      -4.8084      2.00000
    178      -4.7914      2.00000
    179      -4.7816      2.00000
    180      -4.7591      2.00000
    181      -4.7381      2.00000
    182      -4.7048      2.00000
    183      -4.7013      2.00000
    184      -4.6816      2.00000
    185      -4.6605      2.00000
    186      -4.6450      2.00000
    187      -4.6124      2.00000
    188      -4.6072      2.00000
    189      -4.5463      2.00000
    190      -4.5291      2.00000
    191      -4.5027      2.00000
    192      -4.4781      2.00000
    193      -4.4718      2.00000
    194      -4.4439      2.00000
    195      -4.4105      2.00000
    196      -4.3852      2.00000
    197      -4.3668      2.00000
    198      -4.3482      2.00000
    199      -4.2499      2.00000
    200      -4.2202      2.00000
    201      -4.2065      2.00000
    202      -4.1861      2.00000
    203      -4.1739      2.00000
    204      -4.1599      2.00000
    205      -4.1454      2.00000
    206      -4.1308      2.00000
    207      -4.0949      2.00000
    208      -4.0718      2.00000
    209      -4.0629      2.00000
    210      -4.0451      2.00000
    211      -4.0280      2.00000
    212      -4.0048      2.00000
    213      -4.0001      2.00000
    214      -3.9713      2.00000
    215      -3.9522      2.00000
    216      -3.9269      2.00000
    217      -3.9208      2.00000
    218      -3.8843      2.00000
    219      -3.8761      2.00000
    220      -3.8742      2.00000
    221      -3.8362      2.00000
    222      -3.8181      2.00000
    223      -3.7487      2.00000
    224      -3.7416      2.00000
    225      -3.7295      2.00000
    226      -3.7131      2.00000
    227      -3.6946      2.00000
    228      -3.6599      2.00000
    229      -3.6421      2.00000
    230      -3.6191      2.00000
    231      -3.5961      2.00000
    232      -3.5455      2.00000
    233      -3.5365      2.00000
    234      -3.5281      2.00000
    235      -3.5063      2.00000
    236      -3.4493      2.00000
    237      -3.4338      2.00000
    238      -3.4201      2.00000
    239      -3.4038      2.00000
    240      -3.3592      2.00000
    241      -3.3362      2.00000
    242      -3.3019      2.00000
    243      -3.2855      2.00000
    244      -3.2744      2.00000
    245      -3.2569      2.00000
    246      -3.2495      2.00000
    247      -3.2450      2.00000
    248      -3.2143      2.00000
    249      -3.1912      2.00000
    250      -3.1803      2.00000
    251      -3.1500      2.00000
    252      -3.1382      2.00000
    253      -3.1280      2.00000
    254      -3.1036      2.00000
    255      -3.0756      2.00000
    256      -3.0633      2.00000
    257      -3.0278      2.00000
    258      -3.0182      2.00000
    259      -3.0140      2.00000
    260      -2.9638      2.00000
    261      -2.9513      2.00000
    262      -2.9405      2.00000
    263      -2.9212      2.00000
    264      -2.8948      2.00000
    265      -2.8804      2.00000
    266      -2.8741      2.00000
    267      -2.7884      2.00000
    268      -2.7418      2.00000
    269      -2.7246      2.00000
    270      -2.6794      2.00000
    271      -2.6736      2.00000
    272      -2.6522      2.00000
    273      -2.6500      2.00000
    274      -2.5972      2.00000
    275      -2.5373      2.00000
    276      -2.5055      2.00001
    277      -2.4803      2.00002
    278      -2.4367      2.00007
    279      -2.3525      2.00067
    280      -1.9694      2.00089
    281       3.2042     -0.00000
    282       3.3828     -0.00000
    283       3.5620      0.00000
    284       3.5845      0.00000
    285       4.0868      0.00000
    286       4.1839      0.00000
    287       4.4794      0.00000
    288       4.6170      0.00000
    289       4.6582      0.00000
    290       4.6938      0.00000
    291       4.8474      0.00000
    292       4.9944      0.00000
    293       5.0832      0.00000
    294       5.2183      0.00000
    295       5.3362      0.00000
    296       5.4174      0.00000
    297       5.5336      0.00000
    298       5.5556      0.00000
    299       5.6044      0.00000
    300       5.6470      0.00000
    301       5.6966      0.00000
    302       5.7541      0.00000
    303       5.7720      0.00000
    304       5.8235      0.00000
    305       5.8845      0.00000
    306       5.8976      0.00000
    307       5.9690      0.00000
    308       6.0545      0.00000
    309       6.1430      0.00000
    310       6.1733      0.00000
    311       6.2056      0.00000
    312       6.2828      0.00000
    313       6.3276      0.00000
    314       6.3712      0.00000
    315       6.4092      0.00000
    316       6.4437      0.00000
    317       6.4637      0.00000
    318       6.4840      0.00000
    319       6.5105      0.00000
    320       6.5491      0.00000
    321       6.5731      0.00000
    322       6.5965      0.00000
    323       6.6239      0.00000
    324       6.6592      0.00000
    325       6.6981      0.00000
    326       6.7386      0.00000
    327       6.7640      0.00000
    328       6.8042      0.00000
    329       6.8319      0.00000
    330       6.8711      0.00000
    331       6.8861      0.00000
    332       6.9341      0.00000
    333       6.9497      0.00000
    334       6.9795      0.00000
    335       7.0231      0.00000
    336       7.0606      0.00000
    337       7.0747      0.00000
    338       7.0861      0.00000
    339       7.1112      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.1634      2.00000
      2     -21.6612      2.00000
      3     -21.5879      2.00000
      4     -21.5474      2.00000
      5     -21.5243      2.00000
      6     -21.4853      2.00000
      7     -21.4705      2.00000
      8     -21.4391      2.00000
      9     -21.4231      2.00000
     10     -21.3824      2.00000
     11     -21.3230      2.00000
     12     -21.2827      2.00000
     13     -21.2189      2.00000
     14     -21.1794      2.00000
     15     -21.1205      2.00000
     16     -21.0948      2.00000
     17     -20.9897      2.00000
     18     -20.9580      2.00000
     19     -20.8962      2.00000
     20     -20.8177      2.00000
     21     -20.7967      2.00000
     22     -20.7396      2.00000
     23     -20.6920      2.00000
     24     -20.6013      2.00000
     25     -20.5781      2.00000
     26     -20.5347      2.00000
     27     -20.4412      2.00000
     28     -20.3872      2.00000
     29     -20.3740      2.00000
     30     -20.3366      2.00000
     31     -20.2840      2.00000
     32     -20.2349      2.00000
     33     -20.2040      2.00000
     34     -20.1519      2.00000
     35     -20.1155      2.00000
     36     -20.1110      2.00000
     37     -20.0886      2.00000
     38     -20.0723      2.00000
     39     -20.0597      2.00000
     40     -20.0563      2.00000
     41     -20.0078      2.00000
     42     -19.9528      2.00000
     43     -19.9272      2.00000
     44     -19.9027      2.00000
     45     -19.8770      2.00000
     46     -19.8488      2.00000
     47     -19.8325      2.00000
     48     -19.8225      2.00000
     49     -19.8119      2.00000
     50     -19.7922      2.00000
     51     -19.7876      2.00000
     52     -19.7827      2.00000
     53     -19.7801      2.00000
     54     -19.7658      2.00000
     55     -19.7490      2.00000
     56     -19.7460      2.00000
     57     -19.7382      2.00000
     58     -19.7287      2.00000
     59     -19.7211      2.00000
     60     -19.7086      2.00000
     61     -19.6815      2.00000
     62     -19.6726      2.00000
     63     -19.6653      2.00000
     64     -19.6575      2.00000
     65     -19.6449      2.00000
     66     -19.6378      2.00000
     67     -19.6097      2.00000
     68     -19.5539      2.00000
     69     -19.3713      2.00000
     70     -19.1679      2.00000
     71     -11.2028      2.00000
     72     -11.0914      2.00000
     73     -11.0348      2.00000
     74     -11.0017      2.00000
     75     -10.9578      2.00000
     76     -10.8113      2.00000
     77     -10.7588      2.00000
     78     -10.6793      2.00000
     79     -10.6095      2.00000
     80     -10.5803      2.00000
     81     -10.4602      2.00000
     82     -10.3410      2.00000
     83     -10.2412      2.00000
     84     -10.1777      2.00000
     85     -10.0195      2.00000
     86      -9.8462      2.00000
     87      -9.6997      2.00000
     88      -9.6276      2.00000
     89      -9.5984      2.00000
     90      -9.3763      2.00000
     91      -9.3259      2.00000
     92      -9.2505      2.00000
     93      -9.1225      2.00000
     94      -9.0275      2.00000
     95      -8.9993      2.00000
     96      -8.9535      2.00000
     97      -8.8696      2.00000
     98      -8.7972      2.00000
     99      -8.6891      2.00000
    100      -8.6705      2.00000
    101      -8.6379      2.00000
    102      -8.5728      2.00000
    103      -8.5014      2.00000
    104      -8.4778      2.00000
    105      -8.3912      2.00000
    106      -8.3571      2.00000
    107      -8.3508      2.00000
    108      -8.2832      2.00000
    109      -8.2111      2.00000
    110      -8.0853      2.00000
    111      -8.0161      2.00000
    112      -7.9753      2.00000
    113      -7.9681      2.00000
    114      -7.8954      2.00000
    115      -7.8360      2.00000
    116      -7.8280      2.00000
    117      -7.8051      2.00000
    118      -7.7877      2.00000
    119      -7.7652      2.00000
    120      -7.7429      2.00000
    121      -7.7253      2.00000
    122      -7.7086      2.00000
    123      -7.6774      2.00000
    124      -7.6597      2.00000
    125      -7.6290      2.00000
    126      -7.6244      2.00000
    127      -7.5956      2.00000
    128      -7.5647      2.00000
    129      -7.5472      2.00000
    130      -7.5185      2.00000
    131      -7.4812      2.00000
    132      -7.4606      2.00000
    133      -7.4165      2.00000
    134      -7.3911      2.00000
    135      -7.3844      2.00000
    136      -7.3590      2.00000
    137      -7.3054      2.00000
    138      -6.9649      2.00000
    139      -6.9119      2.00000
    140      -6.8359      2.00000
    141      -6.6968      2.00000
    142      -6.3971      2.00000
    143      -5.8581      2.00000
    144      -5.7687      2.00000
    145      -5.6362      2.00000
    146      -5.6213      2.00000
    147      -5.6075      2.00000
    148      -5.5723      2.00000
    149      -5.5397      2.00000
    150      -5.5047      2.00000
    151      -5.4547      2.00000
    152      -5.4139      2.00000
    153      -5.4029      2.00000
    154      -5.3811      2.00000
    155      -5.3514      2.00000
    156      -5.3340      2.00000
    157      -5.3174      2.00000
    158      -5.2657      2.00000
    159      -5.2509      2.00000
    160      -5.2206      2.00000
    161      -5.2133      2.00000
    162      -5.1824      2.00000
    163      -5.1432      2.00000
    164      -5.1281      2.00000
    165      -5.1209      2.00000
    166      -5.1109      2.00000
    167      -5.0773      2.00000
    168      -5.0628      2.00000
    169      -5.0218      2.00000
    170      -5.0056      2.00000
    171      -4.9491      2.00000
    172      -4.9349      2.00000
    173      -4.9025      2.00000
    174      -4.8618      2.00000
    175      -4.8586      2.00000
    176      -4.8406      2.00000
    177      -4.8113      2.00000
    178      -4.7982      2.00000
    179      -4.7808      2.00000
    180      -4.7752      2.00000
    181      -4.7317      2.00000
    182      -4.7203      2.00000
    183      -4.7050      2.00000
    184      -4.6892      2.00000
    185      -4.6597      2.00000
    186      -4.6447      2.00000
    187      -4.6024      2.00000
    188      -4.5868      2.00000
    189      -4.5629      2.00000
    190      -4.5351      2.00000
    191      -4.5089      2.00000
    192      -4.4745      2.00000
    193      -4.4685      2.00000
    194      -4.4282      2.00000
    195      -4.3583      2.00000
    196      -4.3284      2.00000
    197      -4.3106      2.00000
    198      -4.2741      2.00000
    199      -4.2468      2.00000
    200      -4.2418      2.00000
    201      -4.2012      2.00000
    202      -4.1887      2.00000
    203      -4.1659      2.00000
    204      -4.1322      2.00000
    205      -4.1210      2.00000
    206      -4.1138      2.00000
    207      -4.0877      2.00000
    208      -4.0779      2.00000
    209      -4.0534      2.00000
    210      -4.0395      2.00000
    211      -4.0321      2.00000
    212      -4.0234      2.00000
    213      -3.9703      2.00000
    214      -3.9472      2.00000
    215      -3.9414      2.00000
    216      -3.9263      2.00000
    217      -3.9045      2.00000
    218      -3.8832      2.00000
    219      -3.8557      2.00000
    220      -3.8527      2.00000
    221      -3.8344      2.00000
    222      -3.8155      2.00000
    223      -3.7829      2.00000
    224      -3.7772      2.00000
    225      -3.7696      2.00000
    226      -3.7504      2.00000
    227      -3.7339      2.00000
    228      -3.7100      2.00000
    229      -3.6891      2.00000
    230      -3.6620      2.00000
    231      -3.6578      2.00000
    232      -3.6021      2.00000
    233      -3.5787      2.00000
    234      -3.5656      2.00000
    235      -3.4906      2.00000
    236      -3.4750      2.00000
    237      -3.4453      2.00000
    238      -3.4239      2.00000
    239      -3.3744      2.00000
    240      -3.3535      2.00000
    241      -3.3489      2.00000
    242      -3.3420      2.00000
    243      -3.3202      2.00000
    244      -3.2569      2.00000
    245      -3.2477      2.00000
    246      -3.2286      2.00000
    247      -3.2229      2.00000
    248      -3.2056      2.00000
    249      -3.1693      2.00000
    250      -3.1333      2.00000
    251      -3.1151      2.00000
    252      -3.0915      2.00000
    253      -3.0755      2.00000
    254      -3.0605      2.00000
    255      -3.0530      2.00000
    256      -3.0352      2.00000
    257      -3.0225      2.00000
    258      -3.0161      2.00000
    259      -3.0006      2.00000
    260      -2.9716      2.00000
    261      -2.9677      2.00000
    262      -2.9446      2.00000
    263      -2.9186      2.00000
    264      -2.9067      2.00000
    265      -2.8553      2.00000
    266      -2.8222      2.00000
    267      -2.8101      2.00000
    268      -2.7793      2.00000
    269      -2.7655      2.00000
    270      -2.6916      2.00000
    271      -2.6645      2.00000
    272      -2.6545      2.00000
    273      -2.6152      2.00000
    274      -2.6013      2.00000
    275      -2.5693      2.00000
    276      -2.5405      2.00000
    277      -2.5160      2.00001
    278      -2.4584      2.00003
    279      -2.3549      2.00063
    280      -1.9674      1.99645
    281       3.4046     -0.00000
    282       3.6680      0.00000
    283       3.9033      0.00000
    284       3.9635      0.00000
    285       4.0009      0.00000
    286       4.0242      0.00000
    287       4.0910      0.00000
    288       4.3141      0.00000
    289       4.5300      0.00000
    290       4.6051      0.00000
    291       4.7083      0.00000
    292       4.7437      0.00000
    293       4.9686      0.00000
    294       5.0898      0.00000
    295       5.1720      0.00000
    296       5.2449      0.00000
    297       5.3015      0.00000
    298       5.3969      0.00000
    299       5.4931      0.00000
    300       5.5739      0.00000
    301       5.6493      0.00000
    302       5.7870      0.00000
    303       5.8890      0.00000
    304       5.8957      0.00000
    305       6.0416      0.00000
    306       6.1121      0.00000
    307       6.1405      0.00000
    308       6.1959      0.00000
    309       6.2705      0.00000
    310       6.2737      0.00000
    311       6.3752      0.00000
    312       6.4005      0.00000
    313       6.4267      0.00000
    314       6.4757      0.00000
    315       6.4894      0.00000
    316       6.5088      0.00000
    317       6.5407      0.00000
    318       6.5590      0.00000
    319       6.5933      0.00000
    320       6.6102      0.00000
    321       6.6574      0.00000
    322       6.6762      0.00000
    323       6.7043      0.00000
    324       6.7664      0.00000
    325       6.7786      0.00000
    326       6.8138      0.00000
    327       6.8242      0.00000
    328       6.8415      0.00000
    329       6.8689      0.00000
    330       6.8851      0.00000
    331       6.9224      0.00000
    332       6.9441      0.00000
    333       6.9640      0.00000
    334       6.9852      0.00000
    335       7.0026      0.00000
    336       7.0365      0.00000
    337       7.0405      0.00000
    338       7.0943      0.00000
    339       7.1322      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 19.196  26.787  -0.002  -0.001  -0.001  -0.004  -0.002  -0.002
 26.787  37.385  -0.003  -0.001  -0.002  -0.005  -0.003  -0.003
 -0.002  -0.003   4.281  -0.000   0.000   7.984  -0.000   0.000
 -0.001  -0.001  -0.000   4.281  -0.000  -0.000   7.984  -0.000
 -0.001  -0.002   0.000  -0.000   4.281   0.000  -0.000   7.984
 -0.004  -0.005   7.984  -0.000   0.000  14.900  -0.001   0.000
 -0.002  -0.003  -0.000   7.984  -0.000  -0.001  14.900  -0.001
 -0.002  -0.003   0.000  -0.000   7.984   0.000  -0.001  14.900
 total augmentation occupancy for first ion, spin component:           1
 13.356  -7.077   0.199   0.008   0.076  -0.081  -0.005  -0.033
 -7.077   3.881  -0.117  -0.004  -0.042   0.047   0.003   0.019
  0.199  -0.117   5.979   0.059  -0.119  -1.968  -0.016   0.046
  0.008  -0.004   0.059   6.440   0.021  -0.016  -2.147  -0.009
  0.076  -0.042  -0.119   0.021   5.976   0.046  -0.009  -1.965
 -0.081   0.047  -1.968  -0.016   0.046   0.667   0.005  -0.018
 -0.005   0.003  -0.016  -2.147  -0.009   0.005   0.736   0.003
 -0.033   0.019   0.046  -0.009  -1.965  -0.018   0.003   0.666


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   483.59719   483.59719   483.59719
  Ewald   57652.78734 57493.50818-68991.91130   -25.76462   363.46978   -98.84467
  Hartree 67694.94629 67274.63843-56817.76904    26.02449   393.56414   -56.92108
  E(xc)   -2610.97060 -2609.56810 -2610.58182     0.74588    -0.13195    -0.36730
  Local  ************************117909.66971    20.40093  -772.15776   125.69438
  n-local  -802.57882  -794.94887  -782.63894   -10.66957    -4.20624     0.99686
  augment   336.31943   331.79494   329.83348    -0.06545     1.39173     1.84132
  Kinetic 10544.17759 10472.41449 10434.96274    -2.00107    20.97605    27.11422
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -15.7152060    -23.2160138    -44.8379796      8.6705993      2.9057524     -0.4862638
  in kB      -11.3187457    -16.7211397    -32.2941798      6.2449266      2.0928438     -0.3502274
  external PRESSURE =     -20.1113551 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
 -----------------------------------------------------------------------------------------------
   0.474E+01 0.110E+02 0.737E+02   -.428E+01 -.102E+02 -.734E+02   -.451E+00 -.739E+00 -.926E-01   -.370E-02 -.902E-02 -.183E-01
   0.236E+01 0.780E+01 0.232E+03   -.250E+01 -.758E+01 -.231E+03   0.817E-01 -.266E+00 -.376E+00   0.223E-02 -.207E-02 -.178E-01
   0.440E+02 0.589E+02 -.455E+03   -.438E+02 -.599E+02 0.455E+03   -.382E+00 0.811E+00 -.240E+00   0.961E-02 -.210E-01 0.718E-01
   0.231E+01 -.917E+01 0.508E+03   -.264E+01 0.118E+02 -.509E+03   0.320E+00 -.268E+01 0.140E+01   0.906E-03 -.102E-02 -.201E-01
   0.176E+02 -.132E+01 -.766E+02   -.149E+02 0.242E+01 0.773E+02   -.277E+01 -.634E+00 -.114E+01   -.293E-01 -.778E-02 -.212E-01
   0.818E+01 0.271E+00 0.375E+03   -.800E+01 -.974E-01 -.376E+03   -.194E+00 -.162E+00 0.227E+00   0.889E-03 -.201E-03 -.190E-01
   -.607E+01 0.376E+01 -.210E+03   -.242E+00 -.143E+01 0.212E+03   0.637E+01 -.223E+01 -.157E+01   0.418E-01 0.255E-01 0.302E-01
   -.192E+00 0.385E-01 0.745E+02   0.765E-01 -.204E+00 -.742E+02   0.977E-02 -.404E-01 -.308E-01   0.232E-02 0.131E-01 -.219E-01
   -.259E+00 0.562E+01 0.228E+03   0.155E+00 -.527E+01 -.227E+03   0.815E-01 -.355E+00 -.313E+00   0.340E-02 0.204E-02 -.177E-01
   0.309E+02 -.697E+02 -.451E+03   -.324E+02 0.681E+02 0.449E+03   0.164E+01 0.156E+01 0.175E+01   0.161E-01 0.747E-02 0.635E-01
   0.309E+01 -.145E+02 0.509E+03   -.333E+01 0.171E+02 -.511E+03   0.240E+00 -.262E+01 0.154E+01   0.112E-02 -.830E-03 -.194E-01
   0.107E+02 0.279E+01 -.103E+03   -.101E+02 -.327E+01 0.103E+03   -.211E+00 0.294E+00 0.744E+00   -.727E-02 -.587E-03 0.423E-02
   0.665E+01 -.218E+01 0.374E+03   -.659E+01 0.217E+01 -.374E+03   -.747E-01 -.261E-01 0.319E+00   0.610E-03 0.333E-03 -.174E-01
   0.567E+01 0.201E+02 -.269E+03   -.481E+01 -.189E+02 0.271E+03   -.815E+00 -.119E+01 -.156E+01   0.551E-02 -.126E-01 0.181E-01
   -.395E+01 -.158E+01 0.816E+02   0.402E+01 0.115E+01 -.819E+02   -.370E-01 0.395E+00 0.186E+00   0.353E-02 -.345E-02 -.107E-01
   -.652E+01 0.638E+01 0.227E+03   0.652E+01 -.607E+01 -.227E+03   0.791E-01 -.319E+00 0.175E+00   -.215E-02 -.155E-02 -.151E-01
   -.451E+02 0.913E+02 -.492E+03   0.422E+02 -.870E+02 0.490E+03   0.299E+01 -.425E+01 0.230E+01   -.807E-02 0.182E-02 0.426E-01
   -.585E+01 -.437E+01 0.511E+03   0.546E+01 0.714E+01 -.513E+03   0.437E+00 -.280E+01 0.151E+01   0.412E-03 -.945E-03 -.196E-01
   0.104E+01 -.166E+02 -.642E+02   -.172E+01 0.177E+02 0.639E+02   0.404E+00 -.339E+00 0.163E+00   0.134E-01 0.649E-02 0.160E-02
   -.128E+01 0.694E+00 0.381E+03   0.132E+01 -.682E+00 -.381E+03   -.148E-01 0.317E-01 -.397E+00   -.136E-02 -.758E-03 -.183E-01
   -.107E+02 -.228E+02 -.228E+03   0.134E+02 0.226E+02 0.227E+03   -.272E+01 0.282E+00 0.147E+01   -.153E-01 0.392E-02 0.326E-01
   -.285E+01 -.849E+01 0.751E+02   0.266E+01 0.753E+01 -.746E+02   0.128E+00 0.899E+00 -.279E+00   0.129E-02 0.310E-02 -.718E-02
   -.517E-01 0.451E+01 0.233E+03   0.426E+00 -.428E+01 -.233E+03   -.307E+00 -.197E+00 0.181E+00   -.500E-02 0.170E-02 -.177E-01
   -.436E+02 -.742E+02 -.467E+03   0.380E+02 0.752E+02 0.471E+03   0.549E+01 -.977E+00 -.452E+01   -.201E-01 -.150E-01 0.615E-01
   -.659E+01 -.678E+01 0.512E+03   0.606E+01 0.956E+01 -.514E+03   0.576E+00 -.278E+01 0.153E+01   0.337E-03 -.759E-03 -.192E-01
   -.395E+01 0.344E+01 -.103E+03   0.286E+01 -.497E+01 0.101E+03   0.147E+01 0.859E+00 0.242E+01   0.798E-02 -.494E-02 0.340E-02
   -.267E+01 -.644E+01 0.385E+03   0.247E+01 0.607E+01 -.385E+03   0.215E+00 0.378E+00 -.137E+00   -.137E-02 0.500E-03 -.171E-01
   -.267E+02 0.155E+02 -.281E+03   0.239E+02 -.162E+02 0.280E+03   0.280E+01 0.907E+00 0.563E+00   -.630E-02 -.340E-02 0.261E-01
   -.274E+02 0.228E+02 -.552E+03   0.308E+02 -.223E+02 0.550E+03   -.327E+01 -.502E+00 0.243E+01   -.246E-01 0.115E-01 0.567E-01
   -.133E+02 0.707E+02 -.571E+03   0.102E+02 -.689E+02 0.568E+03   0.288E+01 -.181E+01 0.269E+01   0.196E-01 0.235E-01 0.753E-01
   0.217E+02 -.291E+02 -.569E+03   -.149E+02 0.263E+02 0.566E+03   -.640E+01 0.253E+01 0.341E+01   0.433E-01 -.207E-02 0.122E+00
   0.764E+02 -.481E+02 0.903E+03   -.962E+02 0.412E+02 -.928E+03   0.198E+02 0.690E+01 0.255E+02   0.419E-03 0.746E-04 -.316E-01
   0.518E+02 -.250E+02 -.116E+03   -.622E+02 0.371E+02 0.128E+03   0.103E+02 -.121E+02 -.130E+02   -.139E-01 -.156E-01 -.108E-01
   0.108E+03 0.538E+01 0.458E+03   -.132E+03 -.710E+01 -.457E+03   0.240E+02 0.175E+01 -.410E+00   0.227E-02 -.174E-02 -.299E-01
   0.874E+02 0.101E+03 -.342E+03   -.961E+02 -.112E+03 0.323E+03   0.858E+01 0.102E+02 0.184E+02   0.257E-01 -.242E-01 0.453E-01
   -.379E+02 0.795E+02 0.863E+03   0.314E+02 -.109E+03 -.848E+03   0.656E+01 0.291E+02 -.146E+02   0.350E-03 -.148E-03 -.319E-01
   -.619E+02 -.288E+02 0.701E+02   0.803E+02 0.384E+02 -.789E+02   -.184E+02 -.976E+01 0.877E+01   -.686E-02 -.225E-01 -.461E-01
   -.857E+02 0.651E+01 0.448E+03   0.107E+03 -.908E+01 -.447E+03   -.211E+02 0.247E+01 -.224E+00   0.285E-02 0.446E-03 -.285E-01
   0.341E+02 -.262E+02 -.613E+03   -.258E+02 0.124E+02 0.629E+03   -.849E+01 0.137E+02 -.168E+02   0.424E-01 0.428E-01 0.116E+00
   0.168E+02 0.975E+02 0.708E+03   -.204E+02 -.121E+03 -.713E+03   0.371E+01 0.230E+02 0.421E+01   0.777E-03 -.234E-03 -.295E-01
   0.631E+02 -.833E+01 -.903E+02   -.773E+02 0.539E+01 0.748E+02   0.136E+02 0.225E+01 0.167E+02   0.496E-01 0.144E-01 -.974E-02
   0.167E+02 -.937E+02 0.641E+03   -.185E+02 0.115E+03 -.636E+03   0.173E+01 -.212E+02 -.458E+01   0.872E-03 -.380E-03 -.309E-01
   0.494E+02 -.869E+02 -.324E+03   -.545E+02 0.104E+03 0.340E+03   0.509E+01 -.169E+02 -.162E+02   -.139E-01 0.242E-01 0.300E-01
   -.213E+02 0.976E+02 0.160E+03   0.281E+02 -.119E+03 -.150E+03   -.678E+01 0.217E+02 -.914E+01   0.335E-02 -.715E-02 -.272E-01
   0.826E+02 0.911E+02 -.860E+03   -.855E+02 -.749E+02 0.891E+03   0.288E+01 -.162E+02 -.303E+02   -.224E-01 -.160E-01 0.866E-01
   -.256E+02 -.454E+02 0.303E+03   0.321E+02 0.586E+02 -.314E+03   -.656E+01 -.131E+02 0.105E+02   -.563E-02 -.635E-02 -.263E-01
   -.590E+02 0.113E+03 -.945E+03   0.630E+02 -.120E+03 0.967E+03   -.389E+01 0.732E+01 -.222E+02   -.318E-01 0.210E-01 0.786E-01
   0.896E+02 -.469E+02 0.892E+03   -.116E+03 0.424E+02 -.912E+03   0.262E+02 0.447E+01 0.203E+02   0.577E-03 -.382E-03 -.321E-01
   0.726E+02 -.455E+02 -.695E+02   -.881E+02 0.547E+02 0.789E+02   0.152E+02 -.899E+01 -.983E+01   -.243E-01 0.210E-01 -.242E-01
   0.103E+03 -.283E+00 0.456E+03   -.127E+03 -.118E+01 -.455E+03   0.241E+02 0.154E+01 -.598E+00   0.308E-02 0.221E-02 -.276E-01
   -.658E+02 -.128E+02 -.435E+03   0.831E+02 0.712E+00 0.422E+03   -.173E+02 0.120E+02 0.122E+02   0.213E-01 0.423E-02 0.619E-01
   -.460E+02 0.852E+02 0.861E+03   0.401E+02 -.114E+03 -.845E+03   0.584E+01 0.288E+02 -.160E+02   0.538E-03 -.756E-03 -.319E-01
   -.513E+02 -.408E+02 0.589E+02   0.658E+02 0.514E+02 -.697E+02   -.146E+02 -.105E+02 0.108E+02   -.715E-03 0.155E-01 -.112E-01
   -.892E+02 0.390E+01 0.447E+03   0.111E+03 -.561E+01 -.447E+03   -.219E+02 0.167E+01 -.359E+00   0.175E-02 -.831E-03 -.255E-01
   -.652E+02 0.766E+02 -.700E+03   0.853E+02 -.846E+02 0.717E+03   -.201E+02 0.810E+01 -.170E+02   0.238E-01 -.389E-01 0.650E-01
   0.100E+02 0.949E+02 0.694E+03   -.122E+02 -.118E+03 -.696E+03   0.226E+01 0.232E+02 0.231E+01   0.427E-03 0.311E-03 -.285E-01
   0.471E+02 0.291E+02 -.143E+03   -.588E+02 -.328E+02 0.126E+03   0.119E+02 0.379E+01 0.169E+02   0.159E-01 -.118E-01 0.522E-02
   0.183E+02 -.985E+02 0.647E+03   -.199E+02 0.120E+03 -.643E+03   0.160E+01 -.211E+02 -.393E+01   0.800E-03 0.212E-03 -.289E-01
   0.589E+02 0.123E+02 -.404E+03   -.704E+02 -.103E+02 0.420E+03   0.115E+02 -.204E+01 -.167E+02   -.114E-01 -.137E-01 0.216E-01
   -.354E+02 0.766E+02 0.131E+03   0.448E+02 -.957E+02 -.118E+03   -.934E+01 0.191E+02 -.133E+02   0.130E-01 0.857E-02 -.338E-01
   -.412E+02 -.395E+02 0.345E+03   0.520E+02 0.499E+02 -.361E+03   -.109E+02 -.104E+02 0.158E+02   -.532E-02 0.711E-02 -.316E-01
   -.109E+03 -.625E+02 -.935E+03   0.119E+03 0.695E+02 0.958E+03   -.946E+01 -.699E+01 -.233E+02   -.552E-01 -.535E-03 0.915E-01
   0.686E+02 -.477E+02 0.909E+03   -.900E+02 0.411E+02 -.934E+03   0.214E+02 0.663E+01 0.247E+02   0.704E-03 0.261E-04 -.313E-01
   0.530E+02 -.174E+02 -.117E+03   -.661E+02 0.311E+02 0.132E+03   0.132E+02 -.138E+02 -.145E+02   0.149E-01 -.110E-01 -.797E-02
   0.599E+02 0.410E+02 0.545E+03   -.762E+02 -.518E+02 -.557E+03   0.162E+02 0.109E+02 0.120E+02   -.177E-02 -.101E-02 -.264E-01
   -.203E+02 0.112E+03 -.347E+03   0.104E+02 -.127E+03 0.328E+03   0.981E+01 0.149E+02 0.190E+02   -.391E-02 -.356E-02 0.499E-01
   -.577E+02 0.824E+02 0.856E+03   0.543E+02 -.111E+03 -.839E+03   0.330E+01 0.289E+02 -.168E+02   0.211E-03 -.745E-04 -.319E-01
   -.787E+02 -.454E+02 0.117E+03   0.967E+02 0.568E+02 -.131E+03   -.180E+02 -.115E+02 0.134E+02   0.569E-02 -.143E-02 -.133E-01
   -.328E+02 0.437E+02 0.345E+03   0.399E+02 -.561E+02 -.329E+03   -.714E+01 0.123E+02 -.158E+02   -.508E-02 -.194E-02 -.293E-01
   -.753E+02 -.106E+03 -.493E+03   0.849E+02 0.130E+03 0.488E+03   -.954E+01 -.240E+02 0.577E+01   -.361E-01 0.154E-01 0.805E-01
   0.113E-02 0.701E+02 0.696E+03   0.423E+00 -.869E+02 -.700E+03   -.348E+00 0.168E+02 0.352E+01   -.643E-03 -.478E-03 -.302E-01
   0.709E+01 0.619E+02 -.127E+03   -.114E+02 -.778E+02 0.113E+03   0.548E+01 0.156E+02 0.122E+02   -.466E-01 -.927E-02 0.146E-01
   0.545E+01 -.823E+02 0.643E+03   -.827E+01 0.102E+03 -.638E+03   0.275E+01 -.197E+02 -.504E+01   -.771E-03 -.636E-03 -.292E-01
   -.992E+01 -.145E+03 -.319E+03   0.268E+01 0.166E+03 0.332E+03   0.721E+01 -.211E+02 -.138E+02   0.500E-02 0.129E-01 0.371E-01
   -.313E+02 0.591E+02 0.147E+03   0.364E+02 -.743E+02 -.135E+03   -.524E+01 0.152E+02 -.120E+02   -.177E-02 -.417E-02 -.166E-01
   0.840E+01 0.210E+03 -.909E+03   -.148E+02 -.233E+03 0.924E+03   0.644E+01 0.227E+02 -.158E+02   0.602E-02 0.134E-01 0.788E-01
   -.145E+02 -.615E+02 0.290E+03   0.179E+02 0.778E+02 -.299E+03   -.337E+01 -.163E+02 0.889E+01   0.491E-02 -.365E-02 -.249E-01
   0.757E+02 0.130E+03 -.999E+03   -.876E+02 -.133E+03 0.103E+04   0.119E+02 0.304E+01 -.298E+02   0.375E-01 0.174E-01 0.109E+00
   0.707E+02 -.471E+02 0.905E+03   -.928E+02 0.412E+02 -.928E+03   0.222E+02 0.591E+01 0.238E+02   0.923E-03 -.352E-03 -.320E-01
   0.458E+02 -.589E+02 -.110E+03   -.570E+02 0.711E+02 0.125E+03   0.110E+02 -.121E+02 -.155E+02   0.120E-01 0.116E-01 -.419E-03
   0.623E+02 0.447E+02 0.564E+03   -.782E+02 -.567E+02 -.578E+03   0.159E+02 0.120E+02 0.139E+02   -.305E-02 0.181E-02 -.271E-01
   -.240E+02 0.451E+01 -.491E+03   0.258E+02 -.202E+02 0.480E+03   -.164E+01 0.157E+02 0.103E+02   -.149E-01 -.529E-02 0.648E-01
   -.552E+02 0.820E+02 0.856E+03   0.508E+02 -.111E+03 -.840E+03   0.439E+01 0.289E+02 -.167E+02   0.417E-05 -.890E-03 -.321E-01
   -.604E+02 -.364E+02 0.813E+02   0.755E+02 0.484E+02 -.942E+02   -.151E+02 -.119E+02 0.128E+02   0.311E-02 0.167E-03 -.385E-02
   -.509E+02 0.348E+02 0.359E+03   0.615E+02 -.466E+02 -.346E+03   -.106E+02 0.117E+02 -.135E+02   -.273E-02 0.470E-03 -.238E-01
   -.107E+03 0.587E+02 -.650E+03   0.125E+03 -.661E+02 0.658E+03   -.186E+02 0.745E+01 -.738E+01   -.180E-01 -.124E-01 0.518E-01
   0.450E+01 0.491E+02 0.702E+03   -.456E+01 -.641E+02 -.706E+03   0.148E+00 0.150E+02 0.372E+01   -.272E-03 0.687E-03 -.296E-01
   0.439E+02 0.629E+02 -.181E+03   -.579E+02 -.766E+02 0.165E+03   0.132E+02 0.141E+02 0.172E+02   -.153E-01 0.199E-02 0.199E-01
   0.114E+01 -.921E+02 0.655E+03   -.330E+01 0.113E+03 -.651E+03   0.209E+01 -.205E+02 -.405E+01   -.809E-03 0.314E-03 -.281E-01
   0.245E+02 0.157E+02 -.388E+03   -.346E+02 -.924E+01 0.400E+03   0.997E+01 -.648E+01 -.122E+02   0.805E-02 -.949E-02 0.298E-01
   -.363E+02 0.227E+02 0.127E+03   0.460E+02 -.301E+02 -.113E+03   -.973E+01 0.741E+01 -.145E+02   -.810E-02 0.526E-02 -.162E-01
   0.291E+02 -.959E+02 -.632E+03   -.440E+02 0.935E+02 0.612E+03   0.147E+02 0.215E+01 0.196E+02   -.475E-02 -.244E-01 0.151E+00
   -.231E+02 -.528E+02 0.302E+03   0.288E+02 0.659E+02 -.313E+03   -.567E+01 -.131E+02 0.112E+02   0.378E-02 0.320E-02 -.203E-01
   0.981E+02 -.157E+03 -.803E+03   -.101E+03 0.165E+03 0.810E+03   0.236E+01 -.686E+01 -.773E+01   0.563E-01 -.152E-01 0.133E+00
   0.178E+02 0.108E+03 -.934E+03   -.195E+02 -.111E+03 0.950E+03   0.175E+01 0.315E+01 -.162E+02   0.570E-01 0.693E-01 0.138E+00
   -.202E+01 0.407E+01 -.484E+03   -.193E+02 0.195E+02 0.476E+03   0.212E+02 -.236E+02 0.763E+01   0.507E-01 0.224E-01 0.889E-01
   -.892E+02 -.169E+03 -.947E+03   0.116E+03 0.161E+03 0.974E+03   -.267E+02 0.740E+01 -.273E+02   -.343E-01 -.446E-01 0.670E-01
   -.885E+02 0.776E+01 -.924E+03   0.110E+03 0.232E+02 0.934E+03   -.218E+02 -.310E+02 -.104E+02   -.122E-01 0.215E-01 0.878E-01
   0.960E+02 -.156E+03 -.717E+03   -.105E+03 0.181E+03 0.693E+03   0.921E+01 -.243E+02 0.243E+02   -.920E-03 0.286E-02 0.825E-01
   -.954E+02 0.415E+02 -.922E+03   0.742E+02 -.541E+02 0.950E+03   0.217E+02 0.127E+02 -.271E+02   -.348E-01 0.477E-01 0.207E-01
   0.155E+03 -.880E+02 -.846E+03   -.175E+03 0.649E+02 0.842E+03   0.183E+02 0.225E+02 0.187E+01   0.939E-01 -.373E-01 0.154E-01
   -.121E+02 -.496E+02 0.134E+03   0.142E+02 0.564E+02 -.133E+03   -.212E+01 -.687E+01 -.536E+00   0.393E-03 0.118E-02 -.509E-02
   -.437E+02 -.177E+02 0.210E+03   0.475E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.707E+01   -.785E-04 -.894E-04 -.503E-02
   -.197E+02 -.467E+02 0.140E+03   0.228E+02 0.532E+02 -.140E+03   -.307E+01 -.656E+01 0.128E+00   0.447E-03 0.794E-03 -.528E-02
   -.431E+02 -.137E+02 0.210E+03   0.468E+02 0.156E+02 -.218E+03   -.373E+01 -.196E+01 0.720E+01   -.153E-04 -.177E-03 -.510E-02
   -.144E+02 -.493E+02 0.135E+03   0.167E+02 0.560E+02 -.134E+03   -.229E+01 -.675E+01 -.478E+00   0.354E-03 0.903E-03 -.509E-02
   -.410E+02 -.152E+02 0.212E+03   0.442E+02 0.173E+02 -.219E+03   -.327E+01 -.211E+01 0.739E+01   -.715E-04 -.214E-05 -.528E-02
   -.169E+02 -.485E+02 0.136E+03   0.195E+02 0.552E+02 -.135E+03   -.259E+01 -.670E+01 -.328E+00   0.373E-03 0.762E-03 -.523E-02
   -.418E+02 -.148E+02 0.211E+03   0.452E+02 0.168E+02 -.219E+03   -.338E+01 -.199E+01 0.737E+01   -.736E-04 -.189E-03 -.532E-02
   -.328E+02 0.409E+02 -.278E+02   0.385E+02 -.443E+02 0.233E+02   -.566E+01 0.327E+01 0.446E+01   0.787E-02 -.525E-03 0.775E-02
   0.461E+02 0.546E+02 -.962E+02   -.519E+02 -.592E+02 0.929E+02   0.581E+01 0.461E+01 0.329E+01   -.682E-02 -.510E-02 0.938E-02
   0.467E+02 -.776E+02 -.145E+03   -.517E+02 0.843E+02 0.144E+03   0.498E+01 -.665E+01 0.592E+00   -.345E-02 -.498E-02 0.100E-01
   -.236E+02 0.752E+02 -.161E+03   0.260E+02 -.829E+02 0.162E+03   -.238E+01 0.773E+01 -.391E+00   -.140E-02 0.380E-02 0.148E-01
   0.363E+02 -.375E+01 -.194E+03   -.410E+02 0.106E+01 0.201E+03   0.492E+01 0.259E+01 -.615E+01   -.754E-03 0.183E-03 0.126E-01
   -.935E+02 -.185E+02 -.148E+03   0.102E+03 0.205E+02 0.148E+03   -.815E+01 -.205E+01 0.889E-01   -.488E-01 -.106E-01 0.526E-02
   -.302E+02 -.386E+02 -.181E+03   0.350E+02 0.411E+02 0.187E+03   -.468E+01 -.177E+01 -.669E+01   0.556E-02 -.141E-01 -.204E-01
   0.458E+02 -.678E+02 -.118E+03   -.471E+02 0.695E+02 0.117E+03   0.169E+01 -.190E+01 0.334E+01   0.144E-01 -.124E-01 0.225E-01
 -----------------------------------------------------------------------------------------------
   -.119E+03 -.832E+02 0.746E+02   0.192E-12 0.639E-12 -.215E-11   0.119E+03 0.832E+02 -.758E+02   0.150E+00 0.346E-01 0.122E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.22251      1.26131      9.04344         0.001074      0.084699      0.162878
      3.61639      1.20186      7.19583        -0.061446     -0.050032      0.017223
      2.95616      0.86517     14.26449        -0.130646     -0.205557      0.055803
      0.95336      3.86737      3.50655        -0.010736     -0.029947      0.063020
      0.88511      3.71588     10.83686        -0.094776      0.453665     -0.462833
      3.39957      3.60760      5.35624        -0.008542      0.011047      0.005529
      3.34475      3.37957     12.57394         0.107117      0.126647     -0.106544
      1.23036      6.14443      8.94875        -0.104091     -0.193672      0.298178
      3.67381      6.07690      7.18436        -0.019690      0.002561      0.131519
      3.22861      5.75636     14.46393         0.138367     -0.043133      0.118056
      1.08088      8.72505      3.43409        -0.001262     -0.005473      0.050617
      0.83505      8.52989     10.86021         0.303680     -0.191172      0.030138
      3.47900      8.48857      5.35309        -0.010573     -0.035273      0.016059
      3.34943      8.17571     12.63461         0.046530      0.012489     -0.057488
      6.06295      1.68164      9.06016         0.029408     -0.034330     -0.113170
      8.44711      0.95776      7.22042         0.072559     -0.017642     -0.015147
      7.90892      1.19681     14.45946         0.113634      0.038804     -0.033243
      5.78885      3.58967      3.47989         0.043884     -0.031780      0.074603
      5.82152      4.13223     10.79981        -0.255497      0.815883     -0.101534
      8.22723      3.38064      5.37634         0.024783      0.042159      0.003790
      8.14567      3.44232     12.55958         0.019380      0.046752     -0.017543
      6.13485      6.60862      9.02305        -0.060341     -0.057994      0.205919
      8.50944      5.88563      7.14719         0.062243      0.034648      0.111097
      7.94419      6.39961     15.26559        -0.125545     -0.008343      0.027353
      5.86005      8.46696      3.45793         0.044949      0.001709      0.094566
      5.72428      9.00627     10.85230         0.395090     -0.681555      0.702849
      8.32562      8.27961      5.30484         0.004265      0.005181     -0.015673
      8.17465      8.33626     12.77179        -0.019650      0.179808     -0.136537
      9.39743      3.77496     15.24864         0.047976     -0.056464     -0.042039
      5.26561      2.15950     15.23733        -0.169908      0.027706      0.021170
      5.52759      5.02454     16.54552         0.401762     -0.230874      0.165043
      0.67119      0.16173      2.42132        -0.009047     -0.011363     -0.015045
      0.76780      0.29346     10.27278        -0.102286      0.017896     -0.085138
      2.91128      2.35946      6.28834         0.001426      0.029083     -0.008972
      2.94545      1.82903     12.94706        -0.083814     -0.167667     -0.153330
      1.47831      2.63152      2.52086         0.011144      0.027828     -0.021446
      1.49556      2.70844      9.72226        -0.022202     -0.177055     -0.121359
      4.04844      4.78404      6.27610         0.020830     -0.095915     -0.052038
      3.48859      4.25239     13.94540        -0.149102     -0.005384     -0.150949
      4.50654      3.02370      4.31286         0.047928     -0.020429     -0.033182
      4.34341      3.66693     11.26079        -0.478714     -0.670193      1.222302
      2.14386      4.25717      4.55451        -0.059938      0.023841     -0.025029
      1.91156      3.96321     12.03483        -0.021584      0.016198     -0.032838
      2.57870      0.69806      8.34730         0.042433     -0.004114     -0.058630
      1.47299      0.69857     14.92183        -0.089938     -0.013578      0.009952
      0.11021      1.42344      7.87481        -0.052434      0.020823     -0.066822
      8.72964      2.25336     15.42561         0.020515     -0.006290      0.030383
      0.46855      5.08377      2.57039        -0.003657     -0.000095     -0.008232
      0.66453      5.14960     10.10374        -0.251184      0.167868     -0.468654
      2.97805      7.24526      6.28421        -0.017531      0.071240     -0.052714
      3.71085      6.71441     13.22574         0.050740     -0.084246     -0.012632
      1.58928      7.44464      2.49881         0.009563     -0.014038     -0.018117
      1.37728      7.59736      9.65529        -0.031728      0.095763     -0.028664
      4.08337      9.68223      6.28579         0.019374     -0.051681     -0.023467
      3.64955      9.20109     13.85457         0.030537      0.068073      0.029227
      4.61780      7.90053      4.34818         0.034357      0.003629     -0.018734
      4.25961      8.49336     11.33067         0.215730      0.025682     -0.165792
      2.24916      9.12422      4.50229        -0.043400      0.026034     -0.018464
      1.80156      8.41405     12.17036         0.026599     -0.063900      0.022268
      2.67365      5.63953      8.39714         0.073802      0.020804     -0.106250
      0.25361      6.27231      7.66067        -0.029779      0.057886     -0.115051
      8.97954      5.24164     15.90643         0.197026      0.028659      0.143200
      5.41072      9.63904      2.44869         0.005427     -0.010648     -0.025132
      5.58200      0.79556     10.34351         0.081093     -0.035842      0.202077
      7.93904      1.91280      6.00913        -0.029609      0.045435     -0.005725
      7.63948      1.95549     13.02780        -0.039033      0.002127      0.015279
      6.31234      2.32119      2.53686        -0.015801      0.012983     -0.019468
      6.39338      3.17739      9.61049         0.080723     -0.081314      0.136828
      8.53974      4.34863      6.64330        -0.014280     -0.109374     -0.079089
      8.96970      4.18238     13.72646         0.041803     -0.030092     -0.020591
      9.47558      3.22251      4.35528         0.074318     -0.024809     -0.043532
      9.19630      3.19497     11.41241         1.142822     -0.314731     -1.787145
      6.95325      3.96298      4.55802        -0.066172      0.016825     -0.030004
      6.85797      4.25183     12.05188        -0.020635      0.008571     -0.043265
      7.36775      0.96360      8.43014        -0.066949      0.019139      0.031187
      6.48968      1.02046     15.27439         0.079024     -0.111968      0.045202
      4.92637      1.82554      7.91693         0.044551      0.008794      0.036566
      3.83366      1.44557     15.51760        -0.063243     -0.032589     -0.001040
      5.37401      4.77851      2.47698        -0.008455      0.011658     -0.046166
      5.70209      5.65574     10.26315        -0.190837      0.082337     -0.377467
      8.02405      6.79255      5.89061        -0.034712      0.059910     -0.041841
      8.12830      6.99813     13.72435         0.121980     -0.009564      0.012459
      6.35244      7.18407      2.51896         0.010642      0.006249     -0.023223
      6.29235      8.10836      9.62738        -0.005416      0.095301     -0.106488
      8.64195      9.21814      6.59683         0.008117     -0.049364     -0.027169
      8.62346      9.54012     13.91440        -0.123853      0.025705      0.093577
      9.57290      8.14634      4.28435         0.084503     -0.022630     -0.031523
      9.10077      8.08767     11.38626        -0.759081      0.355476      1.790607
      7.05564      8.87635      4.48975        -0.082160      0.044351     -0.049486
      6.73483      8.83841     12.16459        -0.032396     -0.007575     -0.036097
      7.53745      6.07474      8.42896         0.000272     -0.015935     -0.053824
      6.49560      5.69959     15.34488        -0.257717     -0.302082      0.160447
      5.04257      6.65376      7.83014        -0.021915      0.016830     -0.093785
      4.14148      5.76497     15.84842        -0.690117      0.612147      0.131763
      5.35211      3.40667     16.23511         0.177003      0.201998      0.184699
      5.27317      2.63028     13.65716        -0.047470      0.047019     -0.127638
      8.08306      7.59419     16.37777         0.214214      0.134873      0.106434
      1.18055      3.56829     15.76744        -0.071228      0.007392     -0.025102
      1.71792      6.30180     14.75313         0.161754      0.103515      0.054518
      6.49025      4.92447     17.91569         0.393977      0.141695      0.021519
      4.33481      5.84915     18.12111        -1.228771     -0.569055     -2.102014
      0.97890      1.10553      2.51757         0.002264     -0.015948     -0.005073
      1.91994      2.91559      1.70414         0.006381     -0.015634      0.007896
      0.90863      5.97807      2.57133         0.006381      0.001978      0.000457
      2.02044      7.69333      1.66475        -0.002065     -0.012007      0.025507
      5.74587      0.83143      2.53578         0.004709     -0.011973     -0.019804
      6.68857      2.58671      1.68167         0.002766     -0.010941      0.011346
      5.74850      5.70069      2.54215         0.013587      0.011463      0.000245
      6.74205      7.43679      1.66582         0.009072     -0.018106      0.020773
      5.98493      2.21333     13.12772         0.054088     -0.061126     -0.080731
      0.78681      0.14236     14.50163         0.036540      0.036786      0.005888
      7.49212      8.35747     16.28027        -0.001979      0.063633     -0.004712
      1.44722      2.62477     15.80083        -0.013581      0.047619     -0.013536
      1.15970      5.97958     15.48131         0.126364     -0.100704      0.137356
      7.42634      5.16354     17.87346         0.265378     -0.018838     -0.267336
      4.87996      6.10016     18.88488         0.080586      0.708448     -0.476026
      3.98385      6.33571     17.18560         0.417467     -0.263286      1.981961
 -----------------------------------------------------------------------------------
    total drift:                                0.066052      0.065724      0.028092


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -845.4799765581 eV

  energy  without entropy=     -845.4920530571  energy(sigma->0) =     -845.48400206
 


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




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



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        0.632   0.992   0.509   2.133
    4        0.627   0.982   0.503   2.113
    5        0.624   0.996   0.530   2.149
    6        0.619   0.975   0.509   2.103
    7        0.607   0.933   0.478   2.017
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.622   0.970   0.495   2.087
   11        0.627   0.983   0.505   2.115
   12        0.620   0.982   0.516   2.118
   13        0.619   0.975   0.508   2.102
   14        0.624   0.988   0.519   2.131
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.619   0.948   0.473   2.041
   18        0.629   0.982   0.501   2.112
   19        0.622   0.987   0.519   2.128
   20        0.617   0.981   0.519   2.118
   21        0.637   1.033   0.558   2.228
   22        0.619   0.988   0.526   2.134
   23        0.621   0.989   0.524   2.133
   24        0.621   0.952   0.476   2.049
   25        0.629   0.983   0.500   2.112
   26        0.615   0.965   0.501   2.081
   27        0.617   0.981   0.518   2.116
   28        0.600   0.894   0.434   1.928
   29        0.623   0.958   0.476   2.057
   30        0.626   0.981   0.502   2.109
   31        0.593   0.876   0.430   1.899
   32        1.238   2.973   0.009   4.221
   33        1.232   2.999   0.005   4.236
   34        1.235   2.987   0.006   4.227
   35        1.236   2.988   0.006   4.229
   36        1.238   2.972   0.010   4.220
   37        1.234   3.000   0.006   4.239
   38        1.233   2.996   0.005   4.233
   39        1.237   3.005   0.006   4.248
   40        1.235   2.990   0.006   4.230
   41        1.234   2.977   0.005   4.216
   42        1.234   2.991   0.005   4.230
   43        1.237   3.007   0.006   4.251
   44        1.235   2.991   0.006   4.232
   45        1.238   2.972   0.010   4.220
   46        1.230   3.005   0.005   4.240
   47        1.236   2.962   0.006   4.204
   48        1.239   2.972   0.009   4.220
   49        1.232   3.001   0.005   4.238
   50        1.235   2.988   0.006   4.228
   51        1.235   2.991   0.006   4.232
   52        1.238   2.972   0.010   4.219
   53        1.233   3.003   0.005   4.241
   54        1.233   2.993   0.005   4.231
   55        1.241   2.991   0.007   4.238
   56        1.235   2.991   0.006   4.231
   57        1.232   3.000   0.005   4.238
   58        1.234   2.992   0.005   4.231
   59        1.233   2.993   0.005   4.231
   60        1.236   2.989   0.006   4.230
   61        1.233   3.001   0.005   4.240
   62        1.240   2.954   0.006   4.200
   63        1.239   2.971   0.009   4.220
   64        1.235   2.992   0.006   4.233
   65        1.234   2.997   0.006   4.237
   66        1.242   2.991   0.007   4.240
   67        1.238   2.973   0.010   4.221
   68        1.236   2.989   0.006   4.231
   69        1.233   3.001   0.005   4.239
   70        1.242   2.997   0.007   4.245
   71        1.230   3.006   0.005   4.240
   72        1.233   3.022   0.006   4.260
   73        1.232   2.996   0.005   4.233
   74        1.238   2.998   0.006   4.241
   75        1.232   3.004   0.005   4.241
   76        1.240   2.955   0.007   4.202
   77        1.231   3.005   0.005   4.241
   78        1.244   2.975   0.008   4.226
   79        1.239   2.973   0.009   4.221
   80        1.234   3.001   0.006   4.241
   81        1.235   2.994   0.006   4.235
   82        1.229   2.971   0.005   4.205
   83        1.238   2.972   0.010   4.220
   84        1.233   2.998   0.006   4.237
   85        1.232   2.999   0.005   4.236
   86        1.234   2.945   0.005   4.184
   87        1.229   3.009   0.004   4.242
   88        1.238   2.957   0.006   4.201
   89        1.233   2.995   0.005   4.233
   90        1.229   2.979   0.004   4.212
   91        1.231   3.007   0.005   4.244
   92        1.240   2.978   0.006   4.224
   93        1.231   3.007   0.005   4.242
   94        1.234   2.977   0.005   4.216
   95        1.229   2.998   0.005   4.232
   96        1.245   2.986   0.011   4.242
   97        1.243   2.958   0.011   4.212
   98        1.245   2.955   0.011   4.212
   99        1.240   2.966   0.010   4.217
  100        1.246   2.949   0.010   4.206
  101        1.239   2.933   0.010   4.182
  102        0.138   0.006   0.000   0.145
  103        0.153   0.006   0.000   0.159
  104        0.138   0.006   0.000   0.145
  105        0.153   0.006   0.000   0.159
  106        0.138   0.006   0.000   0.145
  107        0.153   0.006   0.000   0.159
  108        0.138   0.006   0.000   0.145
  109        0.153   0.006   0.000   0.159
  110        0.148   0.006   0.000   0.155
  111        0.147   0.006   0.000   0.154
  112        0.153   0.006   0.000   0.160
  113        0.148   0.006   0.000   0.154
  114        0.150   0.006   0.000   0.157
  115        0.155   0.006   0.000   0.161
  116        0.151   0.006   0.000   0.157
  117        0.111   0.004   0.000   0.116
--------------------------------------------------
tot         108.05  239.28   16.09  363.41
 

 total amount of memory used by VASP MPI-rank0   426140. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12074. 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):     1107.364
                            User time (sec):      849.494
                          System time (sec):      257.870
                         Elapsed time (sec):     1107.947
  
                   Maximum memory used (kb):      957120.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       383376
                          Major page faults:            0
                 Voluntary context switches:        30576