./iterations/neb0_image09_iter12_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 2025.06.30  23:12:53
 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  0.122  0.132  0.386-  46 1.62  37 1.62  44 1.63  33 1.63
   2  0.367  0.125  0.307-  77 1.62  54 1.63  44 1.63  34 1.63
   3  0.304  0.089  0.610-  55 1.62  45 1.63  78 1.64  35 1.64
   4  0.094  0.399  0.150-  48 1.61  71 1.62  42 1.63  36 1.67
   5  0.087  0.383  0.463-  43 1.60  37 1.62  49 1.63  72 1.63
   6  0.345  0.372  0.229-  42 1.63  38 1.63  40 1.63  34 1.63
   7  0.341  0.351  0.537-  43 1.64  39 1.64  35 1.65  41 1.67
   8  0.123  0.633  0.382-  61 1.62  53 1.62  60 1.63  49 1.63
   9  0.373  0.626  0.307-  93 1.62  38 1.62  50 1.63  60 1.63
  10  0.319  0.599  0.615-  94 1.62  39 1.63  99 1.64  51 1.64
  11  0.107  0.897  0.147-  32 1.61  87 1.62  58 1.63  52 1.67
  12  0.082  0.877  0.464-  53 1.62  33 1.62  59 1.63  88 1.63
  13  0.353  0.873  0.229-  58 1.62  56 1.63  54 1.63  50 1.63
  14  0.339  0.841  0.539-  57 1.61  51 1.62  59 1.63  55 1.63
  15  0.619  0.175  0.387-  75 1.62  77 1.62  68 1.63  64 1.63
  16  0.863  0.100  0.308-  46 1.62  75 1.62  85 1.62  65 1.62
  17  0.813  0.122  0.617-  66 1.64  76 1.65  47 1.65  86 1.66
  18  0.590  0.370  0.149-  79 1.61  73 1.63  40 1.63  67 1.67
  19  0.594  0.426  0.461-  41 1.62  80 1.62  74 1.63  68 1.63
  20  0.841  0.349  0.230-  71 1.62  73 1.62  65 1.62  69 1.62
  21  0.831  0.354  0.536-  72 1.57  74 1.60  70 1.61  66 1.64
  22  0.626  0.680  0.385-  91 1.61  93 1.62  80 1.62  84 1.62
  23  0.870  0.606  0.305-  69 1.62  91 1.62  61 1.62  81 1.62
  24  0.816  0.657  0.653-  97 1.64  92 1.65  82 1.66  62 1.68
  25  0.598  0.871  0.148-  63 1.61  56 1.63  89 1.63  83 1.66
  26  0.584  0.926  0.464-  84 1.62  64 1.62  57 1.62  90 1.66
  27  0.851  0.852  0.227-  87 1.62  89 1.62  81 1.63  85 1.63
  28  0.835  0.857  0.545-  90 1.64  82 1.66  88 1.68  86 1.71
  29  0.964  0.389  0.650-  98 1.62  70 1.63  62 1.68  47 1.68
  30  0.545  0.216  0.653-  95 1.62  78 1.63  96 1.65  76 1.68
  31  0.620  0.486  0.722- 101 1.65  95 1.65  92 1.67 100 1.68
  32  0.065  0.019  0.104- 102 1.00  11 1.61
  33  0.075  0.032  0.439-  12 1.62   1 1.63
  34  0.295  0.244  0.269-   2 1.63   6 1.63
  35  0.308  0.189  0.553-   3 1.64   7 1.65
  36  0.148  0.272  0.108- 103 0.97   4 1.67
  37  0.150  0.280  0.415-   1 1.62   5 1.62
  38  0.412  0.493  0.268-   9 1.62   6 1.63
  39  0.354  0.442  0.596-  10 1.63   7 1.64
  40  0.459  0.312  0.184-   6 1.63  18 1.63
  41  0.442  0.378  0.481-  19 1.62   7 1.67
  42  0.216  0.439  0.195-   6 1.63   4 1.63
  43  0.191  0.406  0.515-   5 1.60   7 1.64
  44  0.261  0.074  0.357-   1 1.63   2 1.63
  45  0.151  0.076  0.637- 111 0.98   3 1.63
  46  0.008  0.148  0.336-  16 1.62   1 1.62
  47  0.896  0.232  0.658-  17 1.65  29 1.68
  48  0.044  0.524  0.110- 104 1.00   4 1.61
  49  0.065  0.531  0.432-   5 1.63   8 1.63
  50  0.302  0.746  0.269-   9 1.63  13 1.63
  51  0.374  0.688  0.560-  14 1.62  10 1.64
  52  0.159  0.766  0.107- 105 0.97  11 1.67
  53  0.138  0.782  0.412-  12 1.62   8 1.62
  54  0.415  0.996  0.269-   2 1.63  13 1.63
  55  0.372  0.943  0.592-   3 1.62  14 1.63
  56  0.470  0.813  0.186-  13 1.63  25 1.63
  57  0.433  0.874  0.484-  14 1.61  26 1.62
  58  0.227  0.938  0.192-  13 1.62  11 1.63
  59  0.181  0.868  0.520-  14 1.63  12 1.63
  60  0.271  0.581  0.359-   8 1.63   9 1.63
  61  0.022  0.646  0.327-  23 1.62   8 1.62
  62  0.935  0.546  0.677-  29 1.68  24 1.68
  63  0.552  0.991  0.105- 106 1.00  25 1.61
  64  0.569  0.084  0.442-  26 1.62  15 1.63
  65  0.811  0.198  0.257-  16 1.62  20 1.62
  66  0.781  0.200  0.556-  21 1.64  17 1.64
  67  0.644  0.240  0.109- 107 0.97  18 1.67
  68  0.652  0.328  0.410-  15 1.63  19 1.63
  69  0.873  0.448  0.284-  23 1.62  20 1.62
  70  0.914  0.430  0.586-  21 1.61  29 1.63
  71  0.969  0.333  0.186-  20 1.62   4 1.62
  72  0.940  0.330  0.487-  21 1.57   5 1.63
  73  0.710  0.409  0.195-  20 1.62  18 1.63
  74  0.700  0.437  0.515-  21 1.60  19 1.63
  75  0.752  0.101  0.360-  15 1.62  16 1.62
  76  0.668  0.095  0.651-  17 1.65  30 1.68
  77  0.502  0.189  0.338-  15 1.62   2 1.62
  78  0.395  0.147  0.663-  30 1.63   3 1.64
  79  0.548  0.492  0.106- 108 1.00  18 1.61
  80  0.582  0.582  0.438-  19 1.62  22 1.62
  81  0.820  0.699  0.252-  23 1.62  27 1.63
  82  0.824  0.719  0.587-  28 1.66  24 1.66
  83  0.648  0.739  0.108- 109 0.97  25 1.66
  84  0.642  0.834  0.411-  26 1.62  22 1.62
  85  0.883  0.948  0.282-  16 1.62  27 1.63
  86  0.885  0.979  0.593-  17 1.66  28 1.71
  87  0.979  0.838  0.183-  27 1.62  11 1.62
  88  0.930  0.832  0.486-  12 1.63  28 1.68
  89  0.720  0.913  0.192-  27 1.62  25 1.63
  90  0.687  0.909  0.520-  28 1.64  26 1.66
  91  0.770  0.625  0.360-  22 1.61  23 1.62
  92  0.674  0.570  0.663-  24 1.65  31 1.67
  93  0.514  0.685  0.335-  22 1.62   9 1.62
  94  0.398  0.620  0.676- 117 0.98  10 1.62
  95  0.566  0.334  0.701-  30 1.62  31 1.65
  96  0.545  0.278  0.588- 110 0.98  30 1.65
  97  0.832  0.783  0.699- 112 0.97  24 1.64
  98  0.121  0.365  0.672- 113 0.98  29 1.62
  99  0.160  0.651  0.622- 114 0.98  10 1.64
 100  0.759  0.432  0.759- 115 0.97  31 1.68
 101  0.528  0.573  0.769- 116 0.94  31 1.65
 102  0.097  0.116  0.108-  32 1.00
 103  0.193  0.301  0.073-  36 0.97
 104  0.090  0.616  0.110-  48 1.00
 105  0.204  0.792  0.071-  52 0.97
 106  0.586  0.087  0.109-  63 1.00
 107  0.683  0.268  0.072-  67 0.97
 108  0.586  0.587  0.109-  79 1.00
 109  0.688  0.765  0.071-  83 0.97
 110  0.614  0.233  0.563-  96 0.98
 111  0.081  0.019  0.618-  45 0.98
 112  0.770  0.861  0.695-  97 0.97
 113  0.146  0.267  0.673-  98 0.98
 114  0.106  0.617  0.654-  99 0.98
 115  0.831  0.497  0.766- 100 0.97
 116  0.552  0.556  0.807- 101 0.94
 117  0.373  0.689  0.704-  94 0.98
 
  LATTYP: Found a simple tetragonal cell.
 ALAT       =     9.7443200000
 C/A-ratio  =     2.4042395980
  
  Lattice vectors:
  
 A1 = (   9.7443200000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   9.7443200000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  23.4276800000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

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


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


The constrained configuration has the point symmetry C_1 .


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


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

                                     Primitive cell                                     

  volume of cell :    2224.4997

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

  length of vectors
     9.744320000  9.744320000 23.427680000     0.102623888  0.102623888  0.042684551

  position of ions in fractional coordinates (direct lattice)
     0.121791400  0.131523800  0.386294000
     0.367460550  0.125422350  0.307429740
     0.304339770  0.089320570  0.609540260
     0.094170610  0.398967270  0.149954490
     0.087166450  0.383421370  0.462845390
     0.345209870  0.372309270  0.228907680
     0.340575360  0.350864710  0.537182640
     0.122596710  0.632648260  0.382252130
     0.373353390  0.625718250  0.306940250
     0.319233230  0.598794800  0.615366090
     0.107257270  0.897481950  0.146861500
     0.082028560  0.877453480  0.463842130
     0.353361300  0.873213000  0.228773020
     0.339387640  0.841203030  0.538639730
     0.618536690  0.174659210  0.387007930
     0.863207530  0.100372130  0.308479370
     0.812505600  0.121996930  0.616585240
     0.590407190  0.370469580  0.148816550
     0.593760250  0.426149000  0.461263750
     0.840642900  0.349017560  0.229765380
     0.831498560  0.353787830  0.536182800
     0.625915390  0.680285040  0.385423930
     0.869604980  0.606088910  0.305353430
     0.816083200  0.657356000  0.652895220
     0.597713780  0.870995190  0.147878940
     0.583780440  0.926341210  0.463504220
     0.850740490  0.851769180  0.226713770
     0.834661750  0.856592320  0.545116040
     0.964289200  0.388767400  0.650458620
     0.545236970  0.215751760  0.653341130
     0.620481190  0.486467220  0.721897470
     0.065213230  0.018680610  0.103631630
     0.075127800  0.032199330  0.438767930
     0.295099420  0.244220570  0.268693970
     0.307728530  0.188653510  0.552853040
     0.148043120  0.272139850  0.107880820
     0.149812860  0.280033460  0.415268970
     0.411799440  0.493039980  0.268171390
     0.353721340  0.442421820  0.595888410
     0.458811190  0.312386690  0.184371300
     0.442070410  0.378397300  0.480940590
     0.216344450  0.438970620  0.194686300
     0.191422040  0.405878580  0.514672460
     0.260968990  0.073721060  0.356579720
     0.150960240  0.075775620  0.636818160
     0.007642540  0.148162020  0.336411780
     0.895850460  0.231524240  0.657541590
     0.044417610  0.523799190  0.109994840
     0.064529020  0.530555140  0.431552430
     0.301952300  0.745619760  0.268517510
     0.374293580  0.687545100  0.560265800
     0.159431290  0.766081160  0.106939360
     0.137674280  0.781753450  0.412410500
     0.415383830  0.995711290  0.268585070
     0.371690080  0.943055190  0.592193360
     0.470228910  0.812866570  0.185878900
     0.433470120  0.873705000  0.483923300
     0.227150110  0.938446330  0.192456960
     0.180765990  0.868091040  0.519867770
     0.270712820  0.580833800  0.358707200
     0.022359170  0.645771590  0.327271120
     0.935163770  0.546198480  0.676937530
     0.551602380  0.991279290  0.104800320
     0.569179700  0.083726510  0.441786860
     0.811067750  0.198382460  0.256775860
     0.781067630  0.200211110  0.555754690
     0.644129350  0.240292220  0.108563440
     0.652446550  0.328159290  0.410498120
     0.872714570  0.448356440  0.283845140
     0.914131960  0.430354750  0.586311650
     0.968753680  0.332790070  0.186181920
     0.940093100  0.329963500  0.487412290
     0.709902640  0.408779740  0.194836020
     0.699780310  0.437193940  0.514755490
     0.752439570  0.100971920  0.360115750
     0.668184200  0.095476910  0.651480560
     0.501895550  0.189427200  0.338209490
     0.394578570  0.147326360  0.663333510
     0.547834790  0.492472340  0.106007610
     0.581503610  0.582496950  0.438356760
     0.819792460  0.699161100  0.251716910
     0.823704050  0.719320160  0.586749900
     0.648245240  0.739339900  0.107799590
     0.642078270  0.834194880  0.411219300
     0.883202950  0.948084180  0.281861570
     0.885420940  0.978543290  0.593369300
     0.978741430  0.838092200  0.183154540
     0.930289090  0.832071630  0.486296070
     0.720409540  0.913009030  0.191921700
     0.687340570  0.908841250  0.519515710
     0.769855280  0.625497020  0.360065400
     0.673856020  0.569522300  0.663403790
     0.513820880  0.684917630  0.334504850
     0.397723060  0.619778210  0.675500050
     0.566363310  0.333622220  0.701004480
     0.544966350  0.277671430  0.587820620
     0.831548530  0.782555200  0.699389800
     0.121075070  0.364768310  0.671872010
     0.159914360  0.650883510  0.621602550
     0.758628030  0.432044980  0.758719790
     0.528330000  0.572666500  0.768594310
     0.096791500  0.115537260  0.107740110
     0.193364540  0.301292740  0.073019520
     0.089579700  0.615576420  0.110035070
     0.203678490  0.791602890  0.071338170
     0.585996230  0.087408040  0.108517420
     0.682739690  0.267541050  0.072060390
     0.586266540  0.587110340  0.108789430
     0.688228400  0.765275110  0.071383700
     0.613896060  0.233387690  0.563370100
     0.081336710  0.018626190  0.618347100
     0.770181070  0.860580220  0.695494830
     0.145670030  0.267237110  0.672548500
     0.106396480  0.617431110  0.654113970
     0.831429100  0.497310570  0.765956770
     0.552222350  0.556248370  0.807030810
     0.372940750  0.688722280  0.703978680

  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) 
   0.12179140  0.13152380  0.38629400
   0.36746055  0.12542235  0.30742974
   0.30433977  0.08932057  0.60954026
   0.09417061  0.39896727  0.14995449
   0.08716645  0.38342137  0.46284539
   0.34520987  0.37230927  0.22890768
   0.34057536  0.35086471  0.53718264
   0.12259671  0.63264826  0.38225213
   0.37335339  0.62571825  0.30694025
   0.31923323  0.59879480  0.61536609
   0.10725727  0.89748195  0.14686150
   0.08202856  0.87745348  0.46384213
   0.35336130  0.87321300  0.22877302
   0.33938764  0.84120303  0.53863973
   0.61853669  0.17465921  0.38700793
   0.86320753  0.10037213  0.30847937
   0.81250560  0.12199693  0.61658524
   0.59040719  0.37046958  0.14881655
   0.59376025  0.42614900  0.46126375
   0.84064290  0.34901756  0.22976538
   0.83149856  0.35378783  0.53618280
   0.62591539  0.68028504  0.38542393
   0.86960498  0.60608891  0.30535343
   0.81608320  0.65735600  0.65289522
   0.59771378  0.87099519  0.14787894
   0.58378044  0.92634121  0.46350422
   0.85074049  0.85176918  0.22671377
   0.83466175  0.85659232  0.54511604
   0.96428920  0.38876740  0.65045862
   0.54523697  0.21575176  0.65334113
   0.62048119  0.48646722  0.72189747
   0.06521323  0.01868061  0.10363163
   0.07512780  0.03219933  0.43876793
   0.29509942  0.24422057  0.26869397
   0.30772853  0.18865351  0.55285304
   0.14804312  0.27213985  0.10788082
   0.14981286  0.28003346  0.41526897
   0.41179944  0.49303998  0.26817139
   0.35372134  0.44242182  0.59588841
   0.45881119  0.31238669  0.18437130
   0.44207041  0.37839730  0.48094059
   0.21634445  0.43897062  0.19468630
   0.19142204  0.40587858  0.51467246
   0.26096899  0.07372106  0.35657972
   0.15096024  0.07577562  0.63681816
   0.00764254  0.14816202  0.33641178
   0.89585046  0.23152424  0.65754159
   0.04441761  0.52379919  0.10999484
   0.06452902  0.53055514  0.43155243
   0.30195230  0.74561976  0.26851751
   0.37429358  0.68754510  0.56026580
   0.15943129  0.76608116  0.10693936
   0.13767428  0.78175345  0.41241050
   0.41538383  0.99571129  0.26858507
   0.37169008  0.94305519  0.59219336
   0.47022891  0.81286657  0.18587890
   0.43347012  0.87370500  0.48392330
   0.22715011  0.93844633  0.19245696
   0.18076599  0.86809104  0.51986777
   0.27071282  0.58083380  0.35870720
   0.02235917  0.64577159  0.32727112
   0.93516377  0.54619848  0.67693753
   0.55160238  0.99127929  0.10480032
   0.56917970  0.08372651  0.44178686
   0.81106775  0.19838246  0.25677586
   0.78106763  0.20021111  0.55575469
   0.64412935  0.24029222  0.10856344
   0.65244655  0.32815929  0.41049812
   0.87271457  0.44835644  0.28384514
   0.91413196  0.43035475  0.58631165
   0.96875368  0.33279007  0.18618192
   0.94009310  0.32996350  0.48741229
   0.70990264  0.40877974  0.19483602
   0.69978031  0.43719394  0.51475549
   0.75243957  0.10097192  0.36011575
   0.66818420  0.09547691  0.65148056
   0.50189555  0.18942720  0.33820949
   0.39457857  0.14732636  0.66333351
   0.54783479  0.49247234  0.10600761
   0.58150361  0.58249695  0.43835676
   0.81979246  0.69916110  0.25171691
   0.82370405  0.71932016  0.58674990
   0.64824524  0.73933990  0.10779959
   0.64207827  0.83419488  0.41121930
   0.88320295  0.94808418  0.28186157
   0.88542094  0.97854329  0.59336930
   0.97874143  0.83809220  0.18315454
   0.93028909  0.83207163  0.48629607
   0.72040954  0.91300903  0.19192170
   0.68734057  0.90884125  0.51951571
   0.76985528  0.62549702  0.36006540
   0.67385602  0.56952230  0.66340379
   0.51382088  0.68491763  0.33450485
   0.39772306  0.61977821  0.67550005
   0.56636331  0.33362222  0.70100448
   0.54496635  0.27767143  0.58782062
   0.83154853  0.78255520  0.69938980
   0.12107507  0.36476831  0.67187201
   0.15991436  0.65088351  0.62160255
   0.75862803  0.43204498  0.75871979
   0.52833000  0.57266650  0.76859431
   0.09679150  0.11553726  0.10774011
   0.19336454  0.30129274  0.07301952
   0.08957970  0.61557642  0.11003507
   0.20367849  0.79160289  0.07133817
   0.58599623  0.08740804  0.10851742
   0.68273969  0.26754105  0.07206039
   0.58626654  0.58711034  0.10878943
   0.68822840  0.76527511  0.07138370
   0.61389606  0.23338769  0.56337010
   0.08133671  0.01862619  0.61834710
   0.77018107  0.86058022  0.69549483
   0.14567003  0.26723711  0.67254850
   0.10639648  0.61743111  0.65411397
   0.83142910  0.49731057  0.76595677
   0.55222235  0.55624837  0.80703081
   0.37294075  0.68872228  0.70397868
 
 position of ions in cartesian coordinates  (Angst):
   1.18677437  1.28160999  9.04997222
   3.58065319  1.22215551  7.20236557
   2.96558411  0.87036822 14.28011416
   0.91762856  3.88766475  3.51308581
   0.84937778  3.73618052 10.84339369
   3.36383544  3.62790067  5.36277588
   3.31867529  3.41893801 12.58494299
   1.19462157  6.16472709  8.95528058
   3.63807491  6.09719886  7.19089796
   3.11071075  5.83484815 14.41659984
   1.04514916  8.74535132  3.44062423
   0.79931254  8.55018749 10.86674499
   3.44326558  8.50886690  5.35962111
   3.30710177  8.19695151 12.61907923
   6.02721944  1.70193523  9.06669794
   8.41137040  0.97805815  7.22695597
   7.91731457  1.18877712 14.44516170
   5.75311659  3.60997414  3.48642651
   5.78578988  4.15253222 10.80633953
   8.19149342  3.40093879  5.38286980
   8.10238805  3.44742183 12.56151906
   6.09911985  6.62891512  9.02958850
   8.47370920  5.90592429  7.15372244
   7.95217585  6.40548722 15.29582029
   5.82431434  8.48725585  3.46446049
   5.68854342  9.02656518 10.85882854
   8.28988757  8.29991146  5.31137766
   8.13321118  8.34690968 12.77080415
   9.39634254  3.78827395 15.23873640
   5.31296351  2.10235419 15.30626692
   6.04616727  4.74029226 16.91238292
   0.63545858  0.18202984  2.42784867
   0.73206932  0.31376058 10.27931466
   2.87554318  2.37976338  6.29487635
   2.99860527  1.83830017 12.95206411
   1.44257954  2.65181778  2.52739733
   1.45982445  2.72873564  9.72878854
   4.01270552  4.80433934  6.28263351
   3.44677393  4.31109979 13.96028299
   4.47080305  3.04399587  4.31939182
   4.30767554  3.68722438 11.26732224
   2.10812955  4.27747019  4.56104834
   1.86527761  3.95501076 12.05758170
   2.54296535  0.71836160  8.35383557
   1.47100489  0.73838189 14.91917207
   0.07447136  1.44373813  7.88134753
   8.72945355  2.25604628 15.40467396
   0.43281941  5.10406692  2.57692391
   0.62879142  5.16989906 10.11027223
   2.94231984  7.26555754  6.29074230
   3.64723642  6.69965947 13.12572788
   1.55354951  7.46493997  2.50534111
   1.34154224  7.61765578  9.66182122
   4.04763296  9.70252944  6.29232507
   3.62186708  9.18943155 13.87371654
   4.58206097  7.92083198  4.35471139
   4.22387156  8.51366111 11.33720022
   2.21342336  9.14452134  4.50882007
   1.76144165  8.45895688 12.17929576
   2.63791235  5.65983041  8.40367750
   0.21787491  6.29260502  7.66720307
   9.11253503  5.32233277 15.85907583
   5.37499010  9.65934261  2.45522836
   5.54626913  0.81585791 10.35004118
   7.90330370  1.93310217  6.01566268
   7.61097293  1.95092112 13.02004304
   6.27660251  2.34148429  2.54338953
   6.35764797  3.19768913  9.61701860
   8.50401004  4.36892863  6.64983311
   8.90759434  4.19351440 13.73592172
   9.43984586  3.24281293  4.36181044
   9.16056800  3.21526993 11.41893916
   6.91751849  3.98328060  4.56455593
   6.81888327  4.26015765 12.05952690
   7.33201195  0.98390270  8.43667655
   6.51100066  0.93035756 15.26267809
   4.89063085  1.84583925  7.92346370
   3.84489985  1.43559520 15.54036521
   5.33827750  4.79880807  2.48351236
   5.66635726  5.67603668 10.26968190
   7.98832006  6.81284949  5.89714322
   8.02643585  7.00928582 13.74618890
   6.31670906  7.20436457  2.52549430
   6.25661613  8.12866185  9.63391417
   8.60621217  9.23843564  6.60336267
   8.62782497  9.53523895 13.90126608
   9.53716969  8.16663859  4.29088595
   9.06503459  8.10797223 11.39278871
   7.01990109  8.89665215  4.49628017
   6.69766646  8.85603997 12.17104781
   7.50171620  6.09504312  8.43549697
   6.56626869  5.54960754 15.54201170
   5.00683508  6.67405656  7.83667258
   3.87554077  6.03931721 15.82539901
   5.51882533  3.25092167 16.42290864
   5.31032650  2.70571927 13.77127338
   8.10287497  7.62546829 16.38508043
   1.17979423  3.55441914 15.74040245
   1.55825670  6.34241720 14.56270563
   7.39231429  4.20998454 17.77504445
   5.14821659  5.58024563 18.00638154
   0.94316735  1.12583203  2.52410082
   1.88420595  2.93589287  1.71067795
   0.87289326  5.99837362  2.57786641
   1.98470838  7.71363187  1.67128782
   5.71013478  0.85173191  2.54231139
   6.65283402  2.60700560  1.68820776
   5.71276877  5.72099103  2.54868395
   6.70631776  7.45708556  1.67235448
   5.98199966  2.27420434 13.19845442
   0.79257093  0.18149956 14.48643799
   7.50489080  8.38576905 16.29383032
   1.41945539  2.60404392 15.75625104
   1.03676135  6.01644631 15.32437277
   8.10171121  4.84595333 17.94459010
   5.38103129  5.42026212 18.90685957
   3.63405401  6.71113029 16.49258724
 


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


 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   426150. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12084. 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         1351
 Maximum index for augmentation-charges         1352 (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) : 0.4234939E+04  (-0.2386132E+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  =     46148.25705640
  -Hartree energ DENC   =    -76256.76647279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.77671680
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01096139
  eigenvalues    EBANDS =     -1929.39878052
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4234.93939769 eV

  energy without entropy =     4234.92843630  energy(sigma->0) =     4234.93574389


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




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



 eigenvalue-minimisations  :  3357
 total energy-change (2. order) :-0.4661633E+04  (-0.4561306E+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  =     46148.25705640
  -Hartree energ DENC   =    -76256.76647279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.77671680
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01467703
  eigenvalues    EBANDS =     -6591.03540195
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -426.69350810 eV

  energy without entropy =     -426.70818513  energy(sigma->0) =     -426.69840045


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5160625E+03  (-0.5138393E+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  =     46148.25705640
  -Hartree energ DENC   =    -76256.76647279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.77671680
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.13110459
  eigenvalues    EBANDS =     -7107.21435428
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -942.75603287 eV

  energy without entropy =     -942.88713746  energy(sigma->0) =     -942.79973440


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.1236985E+02  (-0.1232414E+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  =     46148.25705640
  -Hartree energ DENC   =    -76256.76647279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.77671680
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.13923522
  eigenvalues    EBANDS =     -7119.59233534
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.12588331 eV

  energy without entropy =     -955.26511853  energy(sigma->0) =     -955.17229505


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




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



 eigenvalue-minimisations  :  3201
 total energy-change (2. order) :-0.4077568E+00  (-0.4072364E+00)
 number of electron     560.0000461 magnetization 
 augmentation part       51.8855479 magnetization 

 Broyden mixing:
  rms(total) = 0.81181E+01    rms(broyden)= 0.81125E+01
  rms(prec ) = 0.84310E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.25705640
  -Hartree energ DENC   =    -76256.76647279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.77671680
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.13783542
  eigenvalues    EBANDS =     -7119.99869240
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.53364016 eV

  energy without entropy =     -955.67147558  energy(sigma->0) =     -955.57958530


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




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



 eigenvalue-minimisations  :  3093
 total energy-change (2. order) : 0.1079776E+03  (-0.4712146E+02)
 number of electron     560.0000390 magnetization 
 augmentation part       42.2434574 magnetization 

 Broyden mixing:
  rms(total) = 0.37617E+01    rms(broyden)= 0.37593E+01
  rms(prec ) = 0.37958E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1318
  1.1318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.25705640
  -Hartree energ DENC   =    -77584.30183659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.62517187
  PAW double counting   =     45854.52201371   -45457.87781707
  entropy T*S    EENTRO =         0.09618292
  eigenvalues    EBANDS =     -5744.59396431
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.55602209 eV

  energy without entropy =     -847.65220501  energy(sigma->0) =     -847.58808306


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




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



 eigenvalue-minimisations  :  3516
 total energy-change (2. order) : 0.6401455E+00  (-0.1474653E+01)
 number of electron     560.0000391 magnetization 
 augmentation part       41.5624173 magnetization 

 Broyden mixing:
  rms(total) = 0.14818E+01    rms(broyden)= 0.14816E+01
  rms(prec ) = 0.15112E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2854
  1.2560  1.3148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.25705640
  -Hartree energ DENC   =    -77804.69421069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1810.71659755
  PAW double counting   =     65378.72660469   -64981.75415313
  entropy T*S    EENTRO =         0.12239918
  eigenvalues    EBANDS =     -5535.00734161
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.91587663 eV

  energy without entropy =     -847.03827581  energy(sigma->0) =     -846.95667636


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




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



 eigenvalue-minimisations  :  3219
 total energy-change (2. order) : 0.2953564E+00  (-0.1974400E+00)
 number of electron     560.0000391 magnetization 
 augmentation part       41.7452560 magnetization 

 Broyden mixing:
  rms(total) = 0.62830E+00    rms(broyden)= 0.62813E+00
  rms(prec ) = 0.65110E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4318
  1.0552  1.0552  2.1850

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.25705640
  -Hartree energ DENC   =    -77905.53210172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1814.83897389
  PAW double counting   =     75805.11572571   -75408.15451960
  entropy T*S    EENTRO =         0.06672344
  eigenvalues    EBANDS =     -5437.92954932
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.62052020 eV

  energy without entropy =     -846.68724365  energy(sigma->0) =     -846.64276135


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




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



 eigenvalue-minimisations  :  3903
 total energy-change (2. order) : 0.1423476E-01  (-0.1195501E+00)
 number of electron     560.0000392 magnetization 
 augmentation part       41.7416595 magnetization 

 Broyden mixing:
  rms(total) = 0.21076E+00    rms(broyden)= 0.21035E+00
  rms(prec ) = 0.22971E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3313
  2.4437  1.1026  1.1026  0.6761

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.25705640
  -Hartree energ DENC   =    -78014.85846445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.22642216
  PAW double counting   =     82022.86659429   -81626.33127867
  entropy T*S    EENTRO =         0.05451028
  eigenvalues    EBANDS =     -5332.53829644
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.60628545 eV

  energy without entropy =     -846.66079572  energy(sigma->0) =     -846.62445554


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




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



 eigenvalue-minimisations  :  3372
 total energy-change (2. order) : 0.7743875E-01  (-0.2969524E-01)
 number of electron     560.0000392 magnetization 
 augmentation part       41.6944774 magnetization 

 Broyden mixing:
  rms(total) = 0.13412E+00    rms(broyden)= 0.13404E+00
  rms(prec ) = 0.15231E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2822
  2.5136  1.1995  1.1135  0.7922  0.7922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.25705640
  -Hartree energ DENC   =    -78054.77746521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.66376395
  PAW double counting   =     83110.32543197   -82713.91952924
  entropy T*S    EENTRO =         0.07577275
  eigenvalues    EBANDS =     -5293.87104830
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.52884670 eV

  energy without entropy =     -846.60461944  energy(sigma->0) =     -846.55410428


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




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



 eigenvalue-minimisations  :  3309
 total energy-change (2. order) : 0.5385188E-01  (-0.1139416E-01)
 number of electron     560.0000393 magnetization 
 augmentation part       41.6751331 magnetization 

 Broyden mixing:
  rms(total) = 0.10840E+00    rms(broyden)= 0.10810E+00
  rms(prec ) = 0.12574E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1712
  2.5279  1.3180  1.0737  0.8347  0.8347  0.4383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.25705640
  -Hartree energ DENC   =    -78077.04727508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.06057844
  PAW double counting   =     82966.59629755   -82570.16039470
  entropy T*S    EENTRO =         0.11451545
  eigenvalues    EBANDS =     -5272.01294387
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.47499482 eV

  energy without entropy =     -846.58951026  energy(sigma->0) =     -846.51316663


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




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



 eigenvalue-minimisations  :  3444
 total energy-change (2. order) : 0.1182988E-01  (-0.9176270E-02)
 number of electron     560.0000393 magnetization 
 augmentation part       41.6715883 magnetization 

 Broyden mixing:
  rms(total) = 0.11250E+00    rms(broyden)= 0.11201E+00
  rms(prec ) = 0.12681E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0677
  2.5612  1.2556  1.1071  0.8139  0.8139  0.4612  0.4612

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.25705640
  -Hartree energ DENC   =    -78087.20253110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.18136232
  PAW double counting   =     82818.94228204   -82422.47561926
  entropy T*S    EENTRO =         0.12751949
  eigenvalues    EBANDS =     -5262.01040581
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.46316493 eV

  energy without entropy =     -846.59068443  energy(sigma->0) =     -846.50567143


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




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



 eigenvalue-minimisations  :  3984
 total energy-change (2. order) :-0.4266006E-02  (-0.1420052E-01)
 number of electron     560.0000392 magnetization 
 augmentation part       41.6734953 magnetization 

 Broyden mixing:
  rms(total) = 0.92711E-01    rms(broyden)= 0.91929E-01
  rms(prec ) = 0.12274E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0393
  2.5542  1.4771  1.0537  0.9489  0.9489  0.6368  0.3473  0.3473

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.25705640
  -Hartree energ DENC   =    -78088.40431668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.26090153
  PAW double counting   =     82887.60210074   -82491.13391947
  entropy T*S    EENTRO =         0.12712478
  eigenvalues    EBANDS =     -5260.89354923
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.46743094 eV

  energy without entropy =     -846.59455572  energy(sigma->0) =     -846.50980586


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.2406820E-01  (-0.4202139E-02)
 number of electron     560.0000392 magnetization 
 augmentation part       41.6737458 magnetization 

 Broyden mixing:
  rms(total) = 0.42991E-01    rms(broyden)= 0.42675E-01
  rms(prec ) = 0.55548E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0659
  2.5465  1.9762  0.9671  0.9671  0.9829  0.9829  0.5609  0.3050  0.3050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.25705640
  -Hartree energ DENC   =    -78097.07332272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.30756302
  PAW double counting   =     82706.79190072   -82310.29394503
  entropy T*S    EENTRO =         0.13316048
  eigenvalues    EBANDS =     -5252.28294661
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.44336274 eV

  energy without entropy =     -846.57652323  energy(sigma->0) =     -846.48774957


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




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



 eigenvalue-minimisations  :  3534
 total energy-change (2. order) :-0.1321574E-02  (-0.6924790E-02)
 number of electron     560.0000392 magnetization 
 augmentation part       41.6688062 magnetization 

 Broyden mixing:
  rms(total) = 0.85007E-01    rms(broyden)= 0.84458E-01
  rms(prec ) = 0.10206E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0116
  2.5408  2.1670  0.9524  0.9524  1.0151  1.0151  0.4739  0.4739  0.2629  0.2629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.25705640
  -Hartree energ DENC   =    -78115.11290843
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.46594303
  PAW double counting   =     82407.58257678   -82011.03882665
  entropy T*S    EENTRO =         0.13498889
  eigenvalues    EBANDS =     -5234.45068532
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.44468432 eV

  energy without entropy =     -846.57967321  energy(sigma->0) =     -846.48968061


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




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



 eigenvalue-minimisations  :  3318
 total energy-change (2. order) : 0.4639442E-02  (-0.1965817E-02)
 number of electron     560.0000392 magnetization 
 augmentation part       41.6655543 magnetization 

 Broyden mixing:
  rms(total) = 0.55373E-01    rms(broyden)= 0.55071E-01
  rms(prec ) = 0.70714E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0243
  2.5306  2.4491  1.0310  1.0310  1.0315  1.0315  0.8241  0.3655  0.3655  0.3037
  0.3037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.25705640
  -Hartree energ DENC   =    -78121.38254908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.50324813
  PAW double counting   =     82343.57582719   -81947.02098246
  entropy T*S    EENTRO =         0.14023063
  eigenvalues    EBANDS =     -5228.23004667
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.44004487 eV

  energy without entropy =     -846.58027551  energy(sigma->0) =     -846.48678842


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




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



 eigenvalue-minimisations  :  3228
 total energy-change (2. order) : 0.2600366E-02  (-0.1000788E-02)
 number of electron     560.0000392 magnetization 
 augmentation part       41.6677771 magnetization 

 Broyden mixing:
  rms(total) = 0.39051E-01    rms(broyden)= 0.38933E-01
  rms(prec ) = 0.49278E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0503
  2.5993  2.5993  1.1960  1.1960  1.0545  1.0545  0.7812  0.7812  0.3774  0.3774
  0.2934  0.2934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.25705640
  -Hartree energ DENC   =    -78130.24862752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.53255856
  PAW double counting   =     82253.51346253   -81856.93178087
  entropy T*S    EENTRO =         0.13929542
  eigenvalues    EBANDS =     -5219.41658001
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.43744451 eV

  energy without entropy =     -846.57673993  energy(sigma->0) =     -846.48387631


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




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



 eigenvalue-minimisations  :  3489
 total energy-change (2. order) :-0.1071156E-02  (-0.1567662E-02)
 number of electron     560.0000392 magnetization 
 augmentation part       41.6691970 magnetization 

 Broyden mixing:
  rms(total) = 0.31862E-01    rms(broyden)= 0.31530E-01
  rms(prec ) = 0.37503E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0202
  2.7955  2.5732  1.1692  1.1692  1.0975  1.0975  0.7369  0.7369  0.5812  0.3442
  0.3442  0.3081  0.3081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.25705640
  -Hartree energ DENC   =    -78139.80850037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.55460281
  PAW double counting   =     82219.37506231   -81822.77896522
  entropy T*S    EENTRO =         0.14421563
  eigenvalues    EBANDS =     -5209.89915821
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.43851566 eV

  energy without entropy =     -846.58273130  energy(sigma->0) =     -846.48658754


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




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



 eigenvalue-minimisations  :  3138
 total energy-change (2. order) :-0.3792009E-03  (-0.6175169E-03)
 number of electron     560.0000392 magnetization 
 augmentation part       41.6704992 magnetization 

 Broyden mixing:
  rms(total) = 0.13846E-01    rms(broyden)= 0.13730E-01
  rms(prec ) = 0.17773E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0342
  2.9259  2.5408  1.1530  1.1530  1.1507  1.1507  0.8847  0.8847  0.6613  0.6613
  0.3575  0.3575  0.2987  0.2987

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.25705640
  -Hartree energ DENC   =    -78144.62806888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.57021913
  PAW double counting   =     82214.00665066   -81817.40239004
  entropy T*S    EENTRO =         0.14332067
  eigenvalues    EBANDS =     -5205.10285378
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.43889486 eV

  energy without entropy =     -846.58221553  energy(sigma->0) =     -846.48666842


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) :-0.2377966E-02  (-0.1550975E-03)
 number of electron     560.0000392 magnetization 
 augmentation part       41.6707576 magnetization 

 Broyden mixing:
  rms(total) = 0.10011E-01    rms(broyden)= 0.99777E-02
  rms(prec ) = 0.12994E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0967
  3.2682  2.5738  1.9942  1.0774  1.0774  1.0098  0.9139  0.9139  0.8758  0.8758
  0.5549  0.3587  0.3587  0.2992  0.2992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.25705640
  -Hartree energ DENC   =    -78150.58888080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.59166080
  PAW double counting   =     82244.49079375   -81847.88451902
  entropy T*S    EENTRO =         0.14454904
  eigenvalues    EBANDS =     -5199.16910398
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.44127283 eV

  energy without entropy =     -846.58582187  energy(sigma->0) =     -846.48945584


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




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



 eigenvalue-minimisations  :  3075
 total energy-change (2. order) :-0.3918073E-02  (-0.1259112E-03)
 number of electron     560.0000392 magnetization 
 augmentation part       41.6697883 magnetization 

 Broyden mixing:
  rms(total) = 0.12498E-01    rms(broyden)= 0.12463E-01
  rms(prec ) = 0.14881E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1317
  3.6867  2.6119  2.3534  1.1222  1.1222  0.9558  0.9558  1.0166  1.0166  0.7981
  0.5790  0.5790  0.3560  0.3560  0.2993  0.2993

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.25705640
  -Hartree energ DENC   =    -78158.34257138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.61699599
  PAW double counting   =     82279.56916838   -81882.96283246
  entropy T*S    EENTRO =         0.14593242
  eigenvalues    EBANDS =     -5191.44611125
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.44519090 eV

  energy without entropy =     -846.59112333  energy(sigma->0) =     -846.49383504


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




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



 eigenvalue-minimisations  :  3129
 total energy-change (2. order) :-0.1941112E-02  (-0.5127180E-04)
 number of electron     560.0000392 magnetization 
 augmentation part       41.6687141 magnetization 

 Broyden mixing:
  rms(total) = 0.90845E-02    rms(broyden)= 0.90788E-02
  rms(prec ) = 0.10675E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1673
  4.2357  2.5994  2.4631  1.2005  1.2005  1.0595  1.0595  1.0503  1.0503  0.7918
  0.6496  0.6496  0.5226  0.3568  0.3568  0.2992  0.2992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.25705640
  -Hartree energ DENC   =    -78161.73545027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.62915810
  PAW double counting   =     82294.66702418   -81898.06265633
  entropy T*S    EENTRO =         0.14594026
  eigenvalues    EBANDS =     -5188.06537534
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.44713201 eV

  energy without entropy =     -846.59307227  energy(sigma->0) =     -846.49577877


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




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



 eigenvalue-minimisations  :  3327
 total energy-change (2. order) :-0.1489225E-02  (-0.6782226E-04)
 number of electron     560.0000392 magnetization 
 augmentation part       41.6685787 magnetization 

 Broyden mixing:
  rms(total) = 0.43187E-02    rms(broyden)= 0.42152E-02
  rms(prec ) = 0.51111E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2174
  5.2329  2.6885  2.4090  1.2164  1.2164  1.1018  1.1018  1.0706  1.0706  0.8048
  0.8048  0.6602  0.6602  0.5633  0.3569  0.3569  0.2992  0.2992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.25705640
  -Hartree energ DENC   =    -78163.96830624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.63423233
  PAW double counting   =     82298.68858979   -81902.08479455
  entropy T*S    EENTRO =         0.14532759
  eigenvalues    EBANDS =     -5185.83789755
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.44862124 eV

  energy without entropy =     -846.59394883  energy(sigma->0) =     -846.49706377


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) :-0.9770163E-03  (-0.1020988E-04)
 number of electron     560.0000392 magnetization 
 augmentation part       41.6684834 magnetization 

 Broyden mixing:
  rms(total) = 0.49326E-02    rms(broyden)= 0.49185E-02
  rms(prec ) = 0.57380E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2529
  5.7376  2.7315  2.4428  1.3591  1.3591  1.1031  1.1031  1.0945  1.0945  0.9377
  0.9377  0.6849  0.6849  0.6541  0.5686  0.3569  0.3569  0.2992  0.2992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.25705640
  -Hartree energ DENC   =    -78165.57791512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.63676221
  PAW double counting   =     82298.02579618   -81901.42303093
  entropy T*S    EENTRO =         0.14533134
  eigenvalues    EBANDS =     -5184.23076933
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.44959826 eV

  energy without entropy =     -846.59492960  energy(sigma->0) =     -846.49804204


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




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



 eigenvalue-minimisations  :  2319
 total energy-change (2. order) :-0.5100845E-03  (-0.8043235E-05)
 number of electron     560.0000392 magnetization 
 augmentation part       41.6684339 magnetization 

 Broyden mixing:
  rms(total) = 0.13214E-02    rms(broyden)= 0.12863E-02
  rms(prec ) = 0.16273E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3441
  6.7176  3.0491  2.5033  2.0434  1.1298  1.1298  1.0437  1.0437  1.1729  1.1091
  1.1091  0.8987  0.6881  0.6881  0.6630  0.5793  0.3569  0.3569  0.2992  0.2992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.25705640
  -Hartree energ DENC   =    -78166.25654315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.63617756
  PAW double counting   =     82298.17870751   -81901.57693401
  entropy T*S    EENTRO =         0.14551438
  eigenvalues    EBANDS =     -5183.55125801
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.45010834 eV

  energy without entropy =     -846.59562272  energy(sigma->0) =     -846.49861313


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




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



 eigenvalue-minimisations  :  2463
 total energy-change (2. order) :-0.4463594E-03  (-0.3343381E-05)
 number of electron     560.0000392 magnetization 
 augmentation part       41.6683799 magnetization 

 Broyden mixing:
  rms(total) = 0.11572E-02    rms(broyden)= 0.11459E-02
  rms(prec ) = 0.14861E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3454
  6.9826  3.0846  2.5561  2.2480  1.1313  1.1313  1.1036  1.1036  1.0730  1.0730
  0.9619  0.9619  0.9748  0.6837  0.6837  0.5944  0.5944  0.3569  0.3569  0.2992
  0.2992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.25705640
  -Hartree energ DENC   =    -78166.75911890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.63570389
  PAW double counting   =     82298.44628106   -81901.84523686
  entropy T*S    EENTRO =         0.14537289
  eigenvalues    EBANDS =     -5183.04778416
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.45055470 eV

  energy without entropy =     -846.59592759  energy(sigma->0) =     -846.49901233


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




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



 eigenvalue-minimisations  :  2004
 total energy-change (2. order) :-0.7579626E-04  (-0.1163528E-05)
 number of electron     560.0000392 magnetization 
 augmentation part       41.6683874 magnetization 

 Broyden mixing:
  rms(total) = 0.72051E-03    rms(broyden)= 0.71810E-03
  rms(prec ) = 0.86083E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3414
  7.1725  3.1879  2.5227  2.0077  1.3726  1.3726  1.1269  1.1269  1.0334  1.0334
  1.0638  0.9940  0.9940  0.6829  0.6829  0.6295  0.6295  0.5652  0.3569  0.3569
  0.2992  0.2992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.25705640
  -Hartree energ DENC   =    -78166.84778683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.63562738
  PAW double counting   =     82297.81569905   -81901.21444876
  entropy T*S    EENTRO =         0.14538707
  eigenvalues    EBANDS =     -5182.95933580
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.45063050 eV

  energy without entropy =     -846.59601756  energy(sigma->0) =     -846.49909285


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




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



 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.4914130E-04  (-0.3773714E-06)
 number of electron     560.0000392 magnetization 
 augmentation part       41.6683956 magnetization 

 Broyden mixing:
  rms(total) = 0.67156E-03    rms(broyden)= 0.67102E-03
  rms(prec ) = 0.80844E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4022
  7.5658  3.3500  2.6823  2.2753  2.2753  1.1313  1.1313  1.1098  1.1098  1.0641
  1.0641  0.9657  0.9657  0.8134  0.8134  0.6974  0.6974  0.6382  0.5887  0.3569
  0.3569  0.2992  0.2992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.25705640
  -Hartree energ DENC   =    -78166.86501234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.63536419
  PAW double counting   =     82298.19981387   -81901.59850531
  entropy T*S    EENTRO =         0.14534318
  eigenvalues    EBANDS =     -5182.94191061
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.45067964 eV

  energy without entropy =     -846.59602281  energy(sigma->0) =     -846.49912736


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




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



 eigenvalue-minimisations  :  1959
 total energy-change (2. order) :-0.4935053E-04  (-0.5414768E-06)
 number of electron     560.0000392 magnetization 
 augmentation part       41.6684345 magnetization 

 Broyden mixing:
  rms(total) = 0.40891E-03    rms(broyden)= 0.39956E-03
  rms(prec ) = 0.50794E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4115
  7.8565  3.7213  2.6578  2.2506  2.2506  1.2313  1.2313  1.1107  1.1107  1.0064
  1.0064  1.0525  1.0525  0.8110  0.8110  0.8186  0.6949  0.6949  0.5968  0.5968
  0.3569  0.3569  0.2992  0.2992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.25705640
  -Hartree energ DENC   =    -78166.90464326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.63509597
  PAW double counting   =     82297.74079888   -81901.13916927
  entropy T*S    EENTRO =         0.14534361
  eigenvalues    EBANDS =     -5182.90238231
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.45072899 eV

  energy without entropy =     -846.59607259  energy(sigma->0) =     -846.49917686


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




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



 eigenvalue-minimisations  :  2004
 total energy-change (2. order) :-0.1005887E-04  (-0.1830050E-06)
 number of electron     560.0000392 magnetization 
 augmentation part       41.6684489 magnetization 

 Broyden mixing:
  rms(total) = 0.40089E-03    rms(broyden)= 0.40048E-03
  rms(prec ) = 0.48661E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3819
  7.8359  3.7014  2.6934  2.2723  2.2723  1.2962  1.2962  1.1044  1.1044  1.0202
  1.0202  1.0583  1.0583  0.8579  0.7653  0.7653  0.2992  0.2992  0.3569  0.3569
  0.6773  0.6773  0.5670  0.5952  0.5952

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.25705640
  -Hartree energ DENC   =    -78166.91411434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.63506658
  PAW double counting   =     82297.49977453   -81900.89812855
  entropy T*S    EENTRO =         0.14531230
  eigenvalues    EBANDS =     -5182.89287695
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.45073905 eV

  energy without entropy =     -846.59605135  energy(sigma->0) =     -846.49917648


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




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



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.2926237E-05  (-0.5834561E-07)
 number of electron     560.0000392 magnetization 
 augmentation part       41.6684489 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46148.25705640
  -Hartree energ DENC   =    -78166.90913542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.63522529
  PAW double counting   =     82297.42734937   -81900.82569339
  entropy T*S    EENTRO =         0.14529540
  eigenvalues    EBANDS =     -5182.89801061
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.45074197 eV

  energy without entropy =     -846.59603737  energy(sigma->0) =     -846.49917377


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




 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 -90.0759       2 -90.0923       3 -90.1237       4 -89.9019       5 -89.9501
       6 -90.0865       7 -90.2836       8 -90.0220       9 -90.0472      10 -89.6782
      11 -89.9015      12 -90.2098      13 -90.0842      14 -90.0119      15 -90.2021
      16 -90.0516      17 -90.9313      18 -89.9061      19 -90.1761      20 -90.0538
      21 -90.2198      22 -89.9989      23 -89.9774      24 -90.5259      25 -89.9068
      26 -90.3277      27 -90.0648      28 -91.0217      29 -90.6326      30 -90.4016
      31 -90.3663      32 -75.4554      33 -76.0724      34 -75.9667      35 -75.9978
      36 -76.4533      37 -75.9231      38 -75.9622      39 -75.6291      40 -75.9661
      41 -76.1231      42 -75.9881      43 -75.7267      44 -75.9528      45 -76.2460
      46 -75.9261      47 -76.4559      48 -75.4372      49 -75.9089      50 -75.9218
      51 -75.7707      52 -76.4406      53 -76.0329      54 -75.9790      55 -76.0973
      56 -75.9737      57 -76.0870      58 -75.9841      59 -76.1342      60 -75.9198
      61 -75.8866      62 -76.3009      63 -75.4442      64 -76.2446      65 -75.9272
      66 -76.6786      67 -76.4871      68 -76.1851      69 -75.9278      70 -76.3660
      71 -75.9855      72 -76.1612      73 -75.9795      74 -76.3247      75 -75.9950
      76 -76.5238      77 -76.0457      78 -76.1981      79 -75.4427      80 -75.8679
      81 -75.9077      82 -76.3658      83 -76.4918      84 -75.9775      85 -75.9569
      86 -76.7081      87 -75.9950      88 -76.3144      89 -75.9918      90 -76.2232
      91 -75.9312      92 -75.9705      93 -75.9468      94 -76.0442      95 -76.1797
      96 -76.1552      97 -76.1474      98 -76.1092      99 -75.6447     100 -75.6477
     101 -76.2940     102 -38.9370     103 -40.6868     104 -38.9499     105 -40.6659
     106 -38.9195     107 -40.7146     108 -38.9382     109 -40.7204     110 -40.1798
     111 -40.2126     112 -40.4120     113 -39.9663     114 -39.6668     115 -40.0171
     116 -40.9278     117 -40.2185
 
 
 
 E-fermi :  -2.2845     XC(G=0):  -6.1331     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1801      2.00000
      2     -21.6627      2.00000
      3     -21.5978      2.00000
      4     -21.5042      2.00000
      5     -21.4738      2.00000
      6     -21.3701      2.00000
      7     -21.3529      2.00000
      8     -21.3278      2.00000
      9     -21.2987      2.00000
     10     -21.2642      2.00000
     11     -21.2510      2.00000
     12     -21.2321      2.00000
     13     -21.1774      2.00000
     14     -21.0926      2.00000
     15     -21.0343      2.00000
     16     -20.9586      2.00000
     17     -20.9208      2.00000
     18     -20.8972      2.00000
     19     -20.8592      2.00000
     20     -20.7957      2.00000
     21     -20.7511      2.00000
     22     -20.7448      2.00000
     23     -20.7310      2.00000
     24     -20.6750      2.00000
     25     -20.5907      2.00000
     26     -20.5232      2.00000
     27     -20.4290      2.00000
     28     -20.3944      2.00000
     29     -20.3206      2.00000
     30     -20.3117      2.00000
     31     -20.2976      2.00000
     32     -20.2898      2.00000
     33     -20.2564      2.00000
     34     -20.1943      2.00000
     35     -20.1731      2.00000
     36     -20.0974      2.00000
     37     -20.0817      2.00000
     38     -20.0597      2.00000
     39     -20.0342      2.00000
     40     -20.0112      2.00000
     41     -19.9920      2.00000
     42     -19.9459      2.00000
     43     -19.9131      2.00000
     44     -19.8647      2.00000
     45     -19.8486      2.00000
     46     -19.8050      2.00000
     47     -19.7812      2.00000
     48     -19.7532      2.00000
     49     -19.7325      2.00000
     50     -19.7218      2.00000
     51     -19.7129      2.00000
     52     -19.7055      2.00000
     53     -19.6848      2.00000
     54     -19.6653      2.00000
     55     -19.6501      2.00000
     56     -19.6460      2.00000
     57     -19.6391      2.00000
     58     -19.6176      2.00000
     59     -19.6171      2.00000
     60     -19.6091      2.00000
     61     -19.5995      2.00000
     62     -19.5948      2.00000
     63     -19.5939      2.00000
     64     -19.5723      2.00000
     65     -19.5618      2.00000
     66     -19.5480      2.00000
     67     -19.5303      2.00000
     68     -19.5276      2.00000
     69     -19.5144      2.00000
     70     -19.3703      2.00000
     71     -11.5119      2.00000
     72     -11.0761      2.00000
     73     -10.9939      2.00000
     74     -10.7442      2.00000
     75     -10.7399      2.00000
     76     -10.6993      2.00000
     77     -10.6754      2.00000
     78     -10.6351      2.00000
     79     -10.6033      2.00000
     80     -10.4774      2.00000
     81     -10.3079      2.00000
     82      -9.9483      2.00000
     83      -9.9330      2.00000
     84      -9.8855      2.00000
     85      -9.7926      2.00000
     86      -9.7520      2.00000
     87      -9.7267      2.00000
     88      -9.6793      2.00000
     89      -9.6648      2.00000
     90      -9.5632      2.00000
     91      -9.5381      2.00000
     92      -9.2988      2.00000
     93      -9.0149      2.00000
     94      -8.8817      2.00000
     95      -8.8458      2.00000
     96      -8.7786      2.00000
     97      -8.7226      2.00000
     98      -8.7067      2.00000
     99      -8.6116      2.00000
    100      -8.5969      2.00000
    101      -8.5441      2.00000
    102      -8.4929      2.00000
    103      -8.4258      2.00000
    104      -8.4093      2.00000
    105      -8.2738      2.00000
    106      -8.2459      2.00000
    107      -8.1985      2.00000
    108      -8.0879      2.00000
    109      -8.0098      2.00000
    110      -8.0003      2.00000
    111      -7.9811      2.00000
    112      -7.9696      2.00000
    113      -7.8805      2.00000
    114      -7.8633      2.00000
    115      -7.8573      2.00000
    116      -7.8144      2.00000
    117      -7.7966      2.00000
    118      -7.7811      2.00000
    119      -7.7298      2.00000
    120      -7.7040      2.00000
    121      -7.6759      2.00000
    122      -7.6298      2.00000
    123      -7.6236      2.00000
    124      -7.5830      2.00000
    125      -7.5450      2.00000
    126      -7.5186      2.00000
    127      -7.4900      2.00000
    128      -7.4853      2.00000
    129      -7.4534      2.00000
    130      -7.4272      2.00000
    131      -7.3788      2.00000
    132      -7.3745      2.00000
    133      -7.3260      2.00000
    134      -7.3111      2.00000
    135      -7.3059      2.00000
    136      -7.2130      2.00000
    137      -7.1660      2.00000
    138      -7.1311      2.00000
    139      -6.9535      2.00000
    140      -6.8114      2.00000
    141      -6.6961      2.00000
    142      -6.3296      2.00000
    143      -6.0318      2.00000
    144      -5.7742      2.00000
    145      -5.7218      2.00000
    146      -5.6442      2.00000
    147      -5.6293      2.00000
    148      -5.5381      2.00000
    149      -5.4789      2.00000
    150      -5.4550      2.00000
    151      -5.3976      2.00000
    152      -5.3859      2.00000
    153      -5.3640      2.00000
    154      -5.3297      2.00000
    155      -5.3140      2.00000
    156      -5.2753      2.00000
    157      -5.2505      2.00000
    158      -5.2497      2.00000
    159      -5.2242      2.00000
    160      -5.1986      2.00000
    161      -5.1713      2.00000
    162      -5.1509      2.00000
    163      -5.1250      2.00000
    164      -5.1028      2.00000
    165      -5.0898      2.00000
    166      -5.0725      2.00000
    167      -5.0335      2.00000
    168      -4.9736      2.00000
    169      -4.9404      2.00000
    170      -4.9233      2.00000
    171      -4.9014      2.00000
    172      -4.8852      2.00000
    173      -4.8650      2.00000
    174      -4.8279      2.00000
    175      -4.8069      2.00000
    176      -4.7901      2.00000
    177      -4.7651      2.00000
    178      -4.7344      2.00000
    179      -4.6930      2.00000
    180      -4.6800      2.00000
    181      -4.6501      2.00000
    182      -4.6305      2.00000
    183      -4.6207      2.00000
    184      -4.6078      2.00000
    185      -4.5615      2.00000
    186      -4.5527      2.00000
    187      -4.5338      2.00000
    188      -4.5192      2.00000
    189      -4.5150      2.00000
    190      -4.4975      2.00000
    191      -4.4851      2.00000
    192      -4.4145      2.00000
    193      -4.4111      2.00000
    194      -4.3883      2.00000
    195      -4.3767      2.00000
    196      -4.3732      2.00000
    197      -4.3221      2.00000
    198      -4.3114      2.00000
    199      -4.3076      2.00000
    200      -4.2560      2.00000
    201      -4.2225      2.00000
    202      -4.1799      2.00000
    203      -4.1603      2.00000
    204      -4.1376      2.00000
    205      -4.1221      2.00000
    206      -4.1064      2.00000
    207      -4.0896      2.00000
    208      -4.0547      2.00000
    209      -4.0403      2.00000
    210      -4.0214      2.00000
    211      -4.0131      2.00000
    212      -3.9856      2.00000
    213      -3.9552      2.00000
    214      -3.9260      2.00000
    215      -3.8595      2.00000
    216      -3.8464      2.00000
    217      -3.8429      2.00000
    218      -3.7891      2.00000
    219      -3.7610      2.00000
    220      -3.7537      2.00000
    221      -3.7399      2.00000
    222      -3.7207      2.00000
    223      -3.6937      2.00000
    224      -3.6805      2.00000
    225      -3.6402      2.00000
    226      -3.6093      2.00000
    227      -3.5950      2.00000
    228      -3.5830      2.00000
    229      -3.5680      2.00000
    230      -3.5452      2.00000
    231      -3.5349      2.00000
    232      -3.5270      2.00000
    233      -3.5013      2.00000
    234      -3.4797      2.00000
    235      -3.4522      2.00000
    236      -3.4046      2.00000
    237      -3.3975      2.00000
    238      -3.3888      2.00000
    239      -3.3652      2.00000
    240      -3.3476      2.00000
    241      -3.3406      2.00000
    242      -3.2924      2.00000
    243      -3.2850      2.00000
    244      -3.2698      2.00000
    245      -3.2521      2.00000
    246      -3.2279      2.00000
    247      -3.1775      2.00000
    248      -3.1446      2.00000
    249      -3.1380      2.00000
    250      -3.1327      2.00000
    251      -3.1033      2.00000
    252      -3.0949      2.00000
    253      -3.0610      2.00000
    254      -3.0466      2.00000
    255      -3.0100      2.00000
    256      -2.9874      2.00001
    257      -2.9762      2.00001
    258      -2.9424      2.00003
    259      -2.9385      2.00004
    260      -2.9223      2.00006
    261      -2.9191      2.00007
    262      -2.8888      2.00017
    263      -2.8641      2.00033
    264      -2.8536      2.00043
    265      -2.8327      2.00074
    266      -2.8089      2.00132
    267      -2.7493      2.00490
    268      -2.7301      2.00716
    269      -2.6782      2.01768
    270      -2.6521      2.02605
    271      -2.6392      2.03097
    272      -2.5840      2.05554
    273      -2.5305      2.07091
    274      -2.5174      2.06970
    275      -2.4802      2.04551
    276      -2.4773      2.04189
    277      -2.4374      1.96075
    278      -2.4158      1.88760
    279      -2.3840      1.73728
    280      -2.3757      1.68956
    281       2.7035     -0.00000
    282       3.1199      0.00000
    283       3.6417      0.00000
    284       4.0244      0.00000
    285       4.3724      0.00000
    286       4.3858      0.00000
    287       4.4717      0.00000
    288       4.5724      0.00000
    289       4.6710      0.00000
    290       4.8501      0.00000
    291       4.9763      0.00000
    292       5.0113      0.00000
    293       5.1031      0.00000
    294       5.2216      0.00000
    295       5.3016      0.00000
    296       5.3495      0.00000
    297       5.4052      0.00000
    298       5.4606      0.00000
    299       5.5137      0.00000
    300       5.5611      0.00000
    301       5.5751      0.00000
    302       5.7248      0.00000
    303       5.7737      0.00000
    304       5.8336      0.00000
    305       5.8948      0.00000
    306       5.9601      0.00000
    307       6.0261      0.00000
    308       6.1251      0.00000
    309       6.1581      0.00000
    310       6.2131      0.00000
    311       6.2369      0.00000
    312       6.2858      0.00000
    313       6.3221      0.00000
    314       6.3421      0.00000
    315       6.4273      0.00000
    316       6.4415      0.00000
    317       6.4684      0.00000
    318       6.4944      0.00000
    319       6.5433      0.00000
    320       6.5779      0.00000
    321       6.6173      0.00000
    322       6.6310      0.00000
    323       6.6411      0.00000
    324       6.6916      0.00000
    325       6.7370      0.00000
    326       6.7822      0.00000
    327       6.8081      0.00000
    328       6.8381      0.00000
    329       6.8587      0.00000
    330       6.8943      0.00000
    331       6.9180      0.00000
    332       6.9473      0.00000
    333       6.9656      0.00000
    334       6.9981      0.00000
    335       7.0383      0.00000
    336       7.0855      0.00000
    337       7.1202      0.00000
    338       7.1334      0.00000
    339       7.1783      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1615      2.00000
      2     -21.6918      2.00000
      3     -21.5704      2.00000
      4     -21.5070      2.00000
      5     -21.4412      2.00000
      6     -21.4200      2.00000
      7     -21.3954      2.00000
      8     -21.3287      2.00000
      9     -21.2590      2.00000
     10     -21.2397      2.00000
     11     -21.2139      2.00000
     12     -21.1750      2.00000
     13     -21.1366      2.00000
     14     -21.1350      2.00000
     15     -21.1189      2.00000
     16     -21.0992      2.00000
     17     -21.0179      2.00000
     18     -20.9737      2.00000
     19     -20.8440      2.00000
     20     -20.7535      2.00000
     21     -20.7198      2.00000
     22     -20.7141      2.00000
     23     -20.6683      2.00000
     24     -20.6178      2.00000
     25     -20.4783      2.00000
     26     -20.4621      2.00000
     27     -20.4398      2.00000
     28     -20.4108      2.00000
     29     -20.4036      2.00000
     30     -20.3649      2.00000
     31     -20.2911      2.00000
     32     -20.2477      2.00000
     33     -20.2261      2.00000
     34     -20.1553      2.00000
     35     -20.1419      2.00000
     36     -20.1324      2.00000
     37     -20.1129      2.00000
     38     -20.0519      2.00000
     39     -20.0093      2.00000
     40     -19.9934      2.00000
     41     -19.9503      2.00000
     42     -19.9298      2.00000
     43     -19.8947      2.00000
     44     -19.8653      2.00000
     45     -19.8423      2.00000
     46     -19.8204      2.00000
     47     -19.7951      2.00000
     48     -19.7630      2.00000
     49     -19.7495      2.00000
     50     -19.7341      2.00000
     51     -19.7242      2.00000
     52     -19.7011      2.00000
     53     -19.6916      2.00000
     54     -19.6822      2.00000
     55     -19.6638      2.00000
     56     -19.6469      2.00000
     57     -19.6391      2.00000
     58     -19.6275      2.00000
     59     -19.6227      2.00000
     60     -19.6176      2.00000
     61     -19.6098      2.00000
     62     -19.6056      2.00000
     63     -19.5962      2.00000
     64     -19.5872      2.00000
     65     -19.5718      2.00000
     66     -19.5482      2.00000
     67     -19.5300      2.00000
     68     -19.5275      2.00000
     69     -19.5189      2.00000
     70     -19.3672      2.00000
     71     -11.2813      2.00000
     72     -11.1916      2.00000
     73     -10.9774      2.00000
     74     -10.8778      2.00000
     75     -10.8315      2.00000
     76     -10.6733      2.00000
     77     -10.5024      2.00000
     78     -10.4772      2.00000
     79     -10.4358      2.00000
     80     -10.4019      2.00000
     81     -10.3558      2.00000
     82     -10.3153      2.00000
     83     -10.2964      2.00000
     84     -10.1521      2.00000
     85      -9.8466      2.00000
     86      -9.7916      2.00000
     87      -9.7814      2.00000
     88      -9.6624      2.00000
     89      -9.3753      2.00000
     90      -9.1401      2.00000
     91      -9.1099      2.00000
     92      -9.0699      2.00000
     93      -9.0401      2.00000
     94      -9.0092      2.00000
     95      -8.9794      2.00000
     96      -8.9027      2.00000
     97      -8.8762      2.00000
     98      -8.7758      2.00000
     99      -8.7142      2.00000
    100      -8.6722      2.00000
    101      -8.6349      2.00000
    102      -8.5174      2.00000
    103      -8.4111      2.00000
    104      -8.3309      2.00000
    105      -8.2908      2.00000
    106      -8.2005      2.00000
    107      -8.1496      2.00000
    108      -8.0980      2.00000
    109      -8.0331      2.00000
    110      -8.0028      2.00000
    111      -7.9964      2.00000
    112      -7.9870      2.00000
    113      -7.9169      2.00000
    114      -7.8471      2.00000
    115      -7.8226      2.00000
    116      -7.7993      2.00000
    117      -7.7902      2.00000
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    122      -7.5864      2.00000
    123      -7.5807      2.00000
    124      -7.5491      2.00000
    125      -7.5362      2.00000
    126      -7.5266      2.00000
    127      -7.5046      2.00000
    128      -7.4798      2.00000
    129      -7.4666      2.00000
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    139      -6.9129      2.00000
    140      -6.8046      2.00000
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    160      -5.1641      2.00000
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    162      -5.1228      2.00000
    163      -5.0998      2.00000
    164      -5.0787      2.00000
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    180      -4.7034      2.00000
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    198      -4.2661      2.00000
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    215      -3.9109      2.00000
    216      -3.8778      2.00000
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    220      -3.7740      2.00000
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    233      -3.5308      2.00000
    234      -3.4905      2.00000
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    238      -3.4020      2.00000
    239      -3.3779      2.00000
    240      -3.3544      2.00000
    241      -3.3306      2.00000
    242      -3.2625      2.00000
    243      -3.2586      2.00000
    244      -3.2388      2.00000
    245      -3.2226      2.00000
    246      -3.2097      2.00000
    247      -3.1746      2.00000
    248      -3.1482      2.00000
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    250      -3.1148      2.00000
    251      -3.0911      2.00000
    252      -3.0614      2.00000
    253      -3.0514      2.00000
    254      -3.0263      2.00000
    255      -3.0020      2.00000
    256      -2.9840      2.00001
    257      -2.9527      2.00002
    258      -2.9503      2.00003
    259      -2.9339      2.00004
    260      -2.9097      2.00009
    261      -2.8984      2.00013
    262      -2.8879      2.00017
    263      -2.8517      2.00045
    264      -2.8275      2.00084
    265      -2.7938      2.00188
    266      -2.7893      2.00208
    267      -2.7636      2.00365
    268      -2.7035      2.01164
    269      -2.6944      2.01359
    270      -2.6801      2.01716
    271      -2.6016      2.04749
    272      -2.5870      2.05418
    273      -2.5625      2.06426
    274      -2.5203      2.07023
    275      -2.5030      2.06451
    276      -2.4734      2.03664
    277      -2.4711      2.03336
    278      -2.4402      1.96853
    279      -2.4270      1.92815
    280      -2.3947      1.79354
    281       2.9905     -0.00000
    282       3.5138      0.00000
    283       3.6166      0.00000
    284       3.7169      0.00000
    285       4.0492      0.00000
    286       4.2337      0.00000
    287       4.4682      0.00000
    288       4.6567      0.00000
    289       4.7146      0.00000
    290       4.7499      0.00000
    291       4.7800      0.00000
    292       4.8997      0.00000
    293       5.0414      0.00000
    294       5.1179      0.00000
    295       5.1766      0.00000
    296       5.2342      0.00000
    297       5.4094      0.00000
    298       5.5688      0.00000
    299       5.6413      0.00000
    300       5.6488      0.00000
    301       5.7432      0.00000
    302       5.7963      0.00000
    303       5.8456      0.00000
    304       5.8842      0.00000
    305       5.9534      0.00000
    306       6.0101      0.00000
    307       6.0277      0.00000
    308       6.1389      0.00000
    309       6.1652      0.00000
    310       6.2259      0.00000
    311       6.2415      0.00000
    312       6.2637      0.00000
    313       6.3024      0.00000
    314       6.3578      0.00000
    315       6.4306      0.00000
    316       6.4781      0.00000
    317       6.4920      0.00000
    318       6.5498      0.00000
    319       6.5671      0.00000
    320       6.6104      0.00000
    321       6.6721      0.00000
    322       6.6847      0.00000
    323       6.7043      0.00000
    324       6.7486      0.00000
    325       6.7844      0.00000
    326       6.7980      0.00000
    327       6.8346      0.00000
    328       6.8529      0.00000
    329       6.8865      0.00000
    330       6.9077      0.00000
    331       6.9283      0.00000
    332       6.9467      0.00000
    333       6.9712      0.00000
    334       7.0035      0.00000
    335       7.0207      0.00000
    336       7.0326      0.00000
    337       7.0789      0.00000
    338       7.1342      0.00000
    339       7.1431      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.1676      2.00000
      2     -21.6488      2.00000
      3     -21.5605      2.00000
      4     -21.5164      2.00000
      5     -21.4747      2.00000
      6     -21.4322      2.00000
      7     -21.4168      2.00000
      8     -21.2900      2.00000
      9     -21.2250      2.00000
     10     -21.2158      2.00000
     11     -21.2066      2.00000
     12     -21.1973      2.00000
     13     -21.1740      2.00000
     14     -21.1417      2.00000
     15     -21.1033      2.00000
     16     -21.0957      2.00000
     17     -21.0880      2.00000
     18     -20.9578      2.00000
     19     -20.8254      2.00000
     20     -20.7981      2.00000
     21     -20.7421      2.00000
     22     -20.6990      2.00000
     23     -20.6377      2.00000
     24     -20.5396      2.00000
     25     -20.5097      2.00000
     26     -20.4820      2.00000
     27     -20.4579      2.00000
     28     -20.4015      2.00000
     29     -20.3812      2.00000
     30     -20.3648      2.00000
     31     -20.2988      2.00000
     32     -20.2668      2.00000
     33     -20.1863      2.00000
     34     -20.1824      2.00000
     35     -20.1775      2.00000
     36     -20.1746      2.00000
     37     -20.0980      2.00000
     38     -20.0254      2.00000
     39     -20.0130      2.00000
     40     -19.9896      2.00000
     41     -19.9347      2.00000
     42     -19.9232      2.00000
     43     -19.8896      2.00000
     44     -19.8636      2.00000
     45     -19.8239      2.00000
     46     -19.8078      2.00000
     47     -19.7893      2.00000
     48     -19.7534      2.00000
     49     -19.7308      2.00000
     50     -19.7264      2.00000
     51     -19.7100      2.00000
     52     -19.6946      2.00000
     53     -19.6891      2.00000
     54     -19.6807      2.00000
     55     -19.6599      2.00000
     56     -19.6455      2.00000
     57     -19.6393      2.00000
     58     -19.6365      2.00000
     59     -19.6254      2.00000
     60     -19.5993      2.00000
     61     -19.5957      2.00000
     62     -19.5925      2.00000
     63     -19.5878      2.00000
     64     -19.5853      2.00000
     65     -19.5837      2.00000
     66     -19.5752      2.00000
     67     -19.5723      2.00000
     68     -19.5571      2.00000
     69     -19.5433      2.00000
     70     -19.3696      2.00000
     71     -11.3107      2.00000
     72     -11.2455      2.00000
     73     -11.0151      2.00000
     74     -10.8956      2.00000
     75     -10.6970      2.00000
     76     -10.6115      2.00000
     77     -10.5223      2.00000
     78     -10.4389      2.00000
     79     -10.4070      2.00000
     80     -10.3494      2.00000
     81     -10.3432      2.00000
     82     -10.3339      2.00000
     83     -10.2968      2.00000
     84     -10.2522      2.00000
     85      -9.8951      2.00000
     86      -9.8778      2.00000
     87      -9.7148      2.00000
     88      -9.6619      2.00000
     89      -9.2940      2.00000
     90      -9.1562      2.00000
     91      -9.1099      2.00000
     92      -9.0647      2.00000
     93      -9.0400      2.00000
     94      -9.0212      2.00000
     95      -8.9603      2.00000
     96      -8.9506      2.00000
     97      -8.8946      2.00000
     98      -8.7090      2.00000
     99      -8.6513      2.00000
    100      -8.5171      2.00000
    101      -8.4773      2.00000
    102      -8.4438      2.00000
    103      -8.4110      2.00000
    104      -8.3939      2.00000
    105      -8.3653      2.00000
    106      -8.3084      2.00000
    107      -8.2543      2.00000
    108      -8.2310      2.00000
    109      -8.1901      2.00000
    110      -8.0763      2.00000
    111      -8.0062      2.00000
    112      -7.9334      2.00000
    113      -7.9193      2.00000
    114      -7.8514      2.00000
    115      -7.8380      2.00000
    116      -7.8005      2.00000
    117      -7.7669      2.00000
    118      -7.7588      2.00000
    119      -7.7059      2.00000
    120      -7.6525      2.00000
    121      -7.6381      2.00000
    122      -7.6103      2.00000
    123      -7.5782      2.00000
    124      -7.5659      2.00000
    125      -7.5358      2.00000
    126      -7.5143      2.00000
    127      -7.5071      2.00000
    128      -7.4962      2.00000
    129      -7.4430      2.00000
    130      -7.4325      2.00000
    131      -7.4036      2.00000
    132      -7.3834      2.00000
    133      -7.3737      2.00000
    134      -7.3130      2.00000
    135      -7.2668      2.00000
    136      -7.2553      2.00000
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    138      -7.1465      2.00000
    139      -6.9608      2.00000
    140      -6.8007      2.00000
    141      -6.7024      2.00000
    142      -6.3255      2.00000
    143      -5.9828      2.00000
    144      -5.7929      2.00000
    145      -5.6576      2.00000
    146      -5.5751      2.00000
    147      -5.4962      2.00000
    148      -5.4754      2.00000
    149      -5.4691      2.00000
    150      -5.4367      2.00000
    151      -5.3980      2.00000
    152      -5.3873      2.00000
    153      -5.3641      2.00000
    154      -5.3588      2.00000
    155      -5.3338      2.00000
    156      -5.3018      2.00000
    157      -5.2831      2.00000
    158      -5.2712      2.00000
    159      -5.2235      2.00000
    160      -5.1918      2.00000
    161      -5.1733      2.00000
    162      -5.1449      2.00000
    163      -5.0999      2.00000
    164      -5.0808      2.00000
    165      -5.0385      2.00000
    166      -5.0188      2.00000
    167      -5.0012      2.00000
    168      -4.9787      2.00000
    169      -4.9389      2.00000
    170      -4.9300      2.00000
    171      -4.9138      2.00000
    172      -4.8889      2.00000
    173      -4.8757      2.00000
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    175      -4.8256      2.00000
    176      -4.7781      2.00000
    177      -4.7612      2.00000
    178      -4.7290      2.00000
    179      -4.7224      2.00000
    180      -4.6906      2.00000
    181      -4.6822      2.00000
    182      -4.6631      2.00000
    183      -4.6349      2.00000
    184      -4.6240      2.00000
    185      -4.5918      2.00000
    186      -4.5827      2.00000
    187      -4.5662      2.00000
    188      -4.5538      2.00000
    189      -4.5270      2.00000
    190      -4.4933      2.00000
    191      -4.4728      2.00000
    192      -4.4397      2.00000
    193      -4.4189      2.00000
    194      -4.3908      2.00000
    195      -4.3812      2.00000
    196      -4.3496      2.00000
    197      -4.3192      2.00000
    198      -4.3037      2.00000
    199      -4.2767      2.00000
    200      -4.2185      2.00000
    201      -4.1871      2.00000
    202      -4.1654      2.00000
    203      -4.1287      2.00000
    204      -4.1130      2.00000
    205      -4.0846      2.00000
    206      -4.0551      2.00000
    207      -4.0483      2.00000
    208      -4.0254      2.00000
    209      -4.0194      2.00000
    210      -4.0000      2.00000
    211      -3.9819      2.00000
    212      -3.9619      2.00000
    213      -3.9249      2.00000
    214      -3.9033      2.00000
    215      -3.8955      2.00000
    216      -3.8817      2.00000
    217      -3.8413      2.00000
    218      -3.8303      2.00000
    219      -3.8112      2.00000
    220      -3.7866      2.00000
    221      -3.7771      2.00000
    222      -3.7452      2.00000
    223      -3.7187      2.00000
    224      -3.7129      2.00000
    225      -3.6625      2.00000
    226      -3.6466      2.00000
    227      -3.6428      2.00000
    228      -3.6082      2.00000
    229      -3.5942      2.00000
    230      -3.5569      2.00000
    231      -3.5334      2.00000
    232      -3.5207      2.00000
    233      -3.5046      2.00000
    234      -3.4781      2.00000
    235      -3.4338      2.00000
    236      -3.4185      2.00000
    237      -3.4033      2.00000
    238      -3.3956      2.00000
    239      -3.3289      2.00000
    240      -3.3188      2.00000
    241      -3.2932      2.00000
    242      -3.2884      2.00000
    243      -3.2465      2.00000
    244      -3.2365      2.00000
    245      -3.2149      2.00000
    246      -3.1895      2.00000
    247      -3.1797      2.00000
    248      -3.1709      2.00000
    249      -3.1359      2.00000
    250      -3.1257      2.00000
    251      -3.1173      2.00000
    252      -3.0879      2.00000
    253      -3.0761      2.00000
    254      -3.0456      2.00000
    255      -3.0310      2.00000
    256      -3.0265      2.00000
    257      -2.9936      2.00001
    258      -2.9640      2.00002
    259      -2.9440      2.00003
    260      -2.9311      2.00005
    261      -2.8955      2.00014
    262      -2.8812      2.00020
    263      -2.8526      2.00044
    264      -2.8332      2.00073
    265      -2.8130      2.00120
    266      -2.7904      2.00203
    267      -2.7666      2.00342
    268      -2.7246      2.00794
    269      -2.7086      2.01062
    270      -2.6711      2.01974
    271      -2.6194      2.03935
    272      -2.5865      2.05443
    273      -2.5798      2.05736
    274      -2.5278      2.07089
    275      -2.4908      2.05617
    276      -2.4803      2.04554
    277      -2.4364      1.95790
    278      -2.4108      1.86703
    279      -2.4088      1.85868
    280      -2.3985      1.81221
    281       3.2160      0.00000
    282       3.3419      0.00000
    283       3.5895      0.00000
    284       3.6117      0.00000
    285       4.0999      0.00000
    286       4.2297      0.00000
    287       4.3252      0.00000
    288       4.6080      0.00000
    289       4.6672      0.00000
    290       4.7142      0.00000
    291       4.8459      0.00000
    292       4.8969      0.00000
    293       5.0768      0.00000
    294       5.1088      0.00000
    295       5.2608      0.00000
    296       5.3597      0.00000
    297       5.5138      0.00000
    298       5.5856      0.00000
    299       5.6666      0.00000
    300       5.6702      0.00000
    301       5.7292      0.00000
    302       5.7641      0.00000
    303       5.7953      0.00000
    304       5.8472      0.00000
    305       5.9165      0.00000
    306       5.9775      0.00000
    307       6.0072      0.00000
    308       6.0941      0.00000
    309       6.1450      0.00000
    310       6.1824      0.00000
    311       6.2317      0.00000
    312       6.2790      0.00000
    313       6.3197      0.00000
    314       6.4213      0.00000
    315       6.4344      0.00000
    316       6.4751      0.00000
    317       6.5067      0.00000
    318       6.5297      0.00000
    319       6.5590      0.00000
    320       6.5660      0.00000
    321       6.6289      0.00000
    322       6.6759      0.00000
    323       6.6927      0.00000
    324       6.7011      0.00000
    325       6.7386      0.00000
    326       6.7997      0.00000
    327       6.8263      0.00000
    328       6.8824      0.00000
    329       6.9145      0.00000
    330       6.9275      0.00000
    331       6.9481      0.00000
    332       6.9649      0.00000
    333       7.0163      0.00000
    334       7.0341      0.00000
    335       7.0675      0.00000
    336       7.0857      0.00000
    337       7.1057      0.00000
    338       7.1570      0.00000
    339       7.1795      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.1503      2.00000
      2     -21.6567      2.00000
      3     -21.5355      2.00000
      4     -21.4928      2.00000
      5     -21.4476      2.00000
      6     -21.4053      2.00000
      7     -21.3881      2.00000
      8     -21.3637      2.00000
      9     -21.3568      2.00000
     10     -21.3220      2.00000
     11     -21.2666      2.00000
     12     -21.2198      2.00000
     13     -21.1519      2.00000
     14     -21.1065      2.00000
     15     -21.0751      2.00000
     16     -21.0397      2.00000
     17     -20.9583      2.00000
     18     -20.9422      2.00000
     19     -20.8732      2.00000
     20     -20.8049      2.00000
     21     -20.7510      2.00000
     22     -20.7372      2.00000
     23     -20.6632      2.00000
     24     -20.5756      2.00000
     25     -20.5199      2.00000
     26     -20.5014      2.00000
     27     -20.4386      2.00000
     28     -20.3937      2.00000
     29     -20.3291      2.00000
     30     -20.2937      2.00000
     31     -20.2871      2.00000
     32     -20.2390      2.00000
     33     -20.2044      2.00000
     34     -20.1811      2.00000
     35     -20.1396      2.00000
     36     -20.0726      2.00000
     37     -20.0139      2.00000
     38     -19.9998      2.00000
     39     -19.9849      2.00000
     40     -19.9833      2.00000
     41     -19.9731      2.00000
     42     -19.9638      2.00000
     43     -19.9311      2.00000
     44     -19.9008      2.00000
     45     -19.8432      2.00000
     46     -19.8271      2.00000
     47     -19.7794      2.00000
     48     -19.7693      2.00000
     49     -19.7627      2.00000
     50     -19.7274      2.00000
     51     -19.7100      2.00000
     52     -19.6992      2.00000
     53     -19.6881      2.00000
     54     -19.6827      2.00000
     55     -19.6616      2.00000
     56     -19.6508      2.00000
     57     -19.6479      2.00000
     58     -19.6293      2.00000
     59     -19.6249      2.00000
     60     -19.6176      2.00000
     61     -19.6073      2.00000
     62     -19.5987      2.00000
     63     -19.5906      2.00000
     64     -19.5881      2.00000
     65     -19.5792      2.00000
     66     -19.5773      2.00000
     67     -19.5727      2.00000
     68     -19.5669      2.00000
     69     -19.5594      2.00000
     70     -19.3650      2.00000
     71     -11.1424      2.00000
     72     -11.0034      2.00000
     73     -10.9422      2.00000
     74     -10.9120      2.00000
     75     -10.8818      2.00000
     76     -10.7171      2.00000
     77     -10.6716      2.00000
     78     -10.6173      2.00000
     79     -10.5543      2.00000
     80     -10.5331      2.00000
     81     -10.3292      2.00000
     82     -10.2055      2.00000
     83     -10.1768      2.00000
     84     -10.1440      2.00000
     85      -9.8035      2.00000
     86      -9.7918      2.00000
     87      -9.7328      2.00000
     88      -9.5679      2.00000
     89      -9.3761      2.00000
     90      -9.2749      2.00000
     91      -9.2499      2.00000
     92      -9.1253      2.00000
     93      -9.0243      2.00000
     94      -8.9373      2.00000
     95      -8.9094      2.00000
     96      -8.8371      2.00000
     97      -8.7387      2.00000
     98      -8.6545      2.00000
     99      -8.6077      2.00000
    100      -8.5964      2.00000
    101      -8.5419      2.00000
    102      -8.4832      2.00000
    103      -8.4275      2.00000
    104      -8.3989      2.00000
    105      -8.3964      2.00000
    106      -8.3244      2.00000
    107      -8.3016      2.00000
    108      -8.2757      2.00000
    109      -8.1969      2.00000
    110      -8.1220      2.00000
    111      -7.9860      2.00000
    112      -7.9792      2.00000
    113      -7.8829      2.00000
    114      -7.8776      2.00000
    115      -7.7483      2.00000
    116      -7.7334      2.00000
    117      -7.7300      2.00000
    118      -7.7015      2.00000
    119      -7.6954      2.00000
    120      -7.6672      2.00000
    121      -7.6472      2.00000
    122      -7.6141      2.00000
    123      -7.5939      2.00000
    124      -7.5693      2.00000
    125      -7.5328      2.00000
    126      -7.5062      2.00000
    127      -7.4943      2.00000
    128      -7.4838      2.00000
    129      -7.4641      2.00000
    130      -7.4466      2.00000
    131      -7.4323      2.00000
    132      -7.3897      2.00000
    133      -7.3680      2.00000
    134      -7.3398      2.00000
    135      -7.2879      2.00000
    136      -7.2792      2.00000
    137      -7.2569      2.00000
    138      -7.1601      2.00000
    139      -6.9039      2.00000
    140      -6.8025      2.00000
    141      -6.6982      2.00000
    142      -6.3815      2.00000
    143      -5.9137      2.00000
    144      -5.8100      2.00000
    145      -5.6388      2.00000
    146      -5.6032      2.00000
    147      -5.5407      2.00000
    148      -5.5301      2.00000
    149      -5.5214      2.00000
    150      -5.4328      2.00000
    151      -5.4183      2.00000
    152      -5.3549      2.00000
    153      -5.3516      2.00000
    154      -5.3114      2.00000
    155      -5.2901      2.00000
    156      -5.2666      2.00000
    157      -5.2492      2.00000
    158      -5.2136      2.00000
    159      -5.1961      2.00000
    160      -5.1739      2.00000
    161      -5.1549      2.00000
    162      -5.1185      2.00000
    163      -5.1129      2.00000
    164      -5.0734      2.00000
    165      -5.0700      2.00000
    166      -5.0389      2.00000
    167      -5.0254      2.00000
    168      -4.9854      2.00000
    169      -4.9793      2.00000
    170      -4.9455      2.00000
    171      -4.9417      2.00000
    172      -4.9028      2.00000
    173      -4.8765      2.00000
    174      -4.8601      2.00000
    175      -4.8128      2.00000
    176      -4.7961      2.00000
    177      -4.7463      2.00000
    178      -4.7341      2.00000
    179      -4.7263      2.00000
    180      -4.6926      2.00000
    181      -4.6824      2.00000
    182      -4.6697      2.00000
    183      -4.6481      2.00000
    184      -4.6313      2.00000
    185      -4.6187      2.00000
    186      -4.5937      2.00000
    187      -4.5778      2.00000
    188      -4.5582      2.00000
    189      -4.5236      2.00000
    190      -4.4842      2.00000
    191      -4.4740      2.00000
    192      -4.4479      2.00000
    193      -4.4134      2.00000
    194      -4.3841      2.00000
    195      -4.3642      2.00000
    196      -4.3107      2.00000
    197      -4.2859      2.00000
    198      -4.2499      2.00000
    199      -4.2357      2.00000
    200      -4.1766      2.00000
    201      -4.1621      2.00000
    202      -4.1338      2.00000
    203      -4.1121      2.00000
    204      -4.1025      2.00000
    205      -4.0900      2.00000
    206      -4.0704      2.00000
    207      -4.0370      2.00000
    208      -4.0323      2.00000
    209      -4.0198      2.00000
    210      -3.9889      2.00000
    211      -3.9789      2.00000
    212      -3.9538      2.00000
    213      -3.9113      2.00000
    214      -3.8944      2.00000
    215      -3.8742      2.00000
    216      -3.8442      2.00000
    217      -3.8387      2.00000
    218      -3.8313      2.00000
    219      -3.8005      2.00000
    220      -3.7786      2.00000
    221      -3.7544      2.00000
    222      -3.7443      2.00000
    223      -3.7287      2.00000
    224      -3.7205      2.00000
    225      -3.7127      2.00000
    226      -3.6769      2.00000
    227      -3.6676      2.00000
    228      -3.6399      2.00000
    229      -3.6389      2.00000
    230      -3.6220      2.00000
    231      -3.6042      2.00000
    232      -3.5495      2.00000
    233      -3.5327      2.00000
    234      -3.4958      2.00000
    235      -3.4658      2.00000
    236      -3.4507      2.00000
    237      -3.4408      2.00000
    238      -3.3989      2.00000
    239      -3.3758      2.00000
    240      -3.3383      2.00000
    241      -3.3121      2.00000
    242      -3.2805      2.00000
    243      -3.2640      2.00000
    244      -3.2605      2.00000
    245      -3.2415      2.00000
    246      -3.1759      2.00000
    247      -3.1561      2.00000
    248      -3.1418      2.00000
    249      -3.1354      2.00000
    250      -3.1168      2.00000
    251      -3.0884      2.00000
    252      -3.0433      2.00000
    253      -3.0244      2.00000
    254      -3.0037      2.00000
    255      -2.9744      2.00001
    256      -2.9700      2.00001
    257      -2.9540      2.00002
    258      -2.9356      2.00004
    259      -2.9184      2.00007
    260      -2.9090      2.00009
    261      -2.8855      2.00018
    262      -2.8795      2.00021
    263      -2.8691      2.00029
    264      -2.8473      2.00051
    265      -2.8218      2.00097
    266      -2.7927      2.00193
    267      -2.7655      2.00350
    268      -2.7387      2.00606
    269      -2.6992      2.01253
    270      -2.6775      2.01789
    271      -2.6343      2.03296
    272      -2.5580      2.06577
    273      -2.5494      2.06825
    274      -2.5231      2.07059
    275      -2.5123      2.06838
    276      -2.5004      2.06305
    277      -2.4758      2.03997
    278      -2.4676      2.02797
    279      -2.4366      1.95835
    280      -2.4284      1.93286
    281       3.4341      0.00000
    282       3.5867      0.00000
    283       3.8924      0.00000
    284       3.9837      0.00000
    285       4.0153      0.00000
    286       4.0461      0.00000
    287       4.0884      0.00000
    288       4.2173      0.00000
    289       4.5345      0.00000
    290       4.5921      0.00000
    291       4.7272      0.00000
    292       4.7618      0.00000
    293       4.8907      0.00000
    294       5.0563      0.00000
    295       5.2163      0.00000
    296       5.2689      0.00000
    297       5.3026      0.00000
    298       5.3767      0.00000
    299       5.4257      0.00000
    300       5.5584      0.00000
    301       5.6364      0.00000
    302       5.7410      0.00000
    303       5.8960      0.00000
    304       6.0162      0.00000
    305       6.0805      0.00000
    306       6.1387      0.00000
    307       6.1490      0.00000
    308       6.2322      0.00000
    309       6.3109      0.00000
    310       6.3167      0.00000
    311       6.3752      0.00000
    312       6.4280      0.00000
    313       6.4493      0.00000
    314       6.4591      0.00000
    315       6.4875      0.00000
    316       6.5663      0.00000
    317       6.5805      0.00000
    318       6.6386      0.00000
    319       6.6543      0.00000
    320       6.6831      0.00000
    321       6.6906      0.00000
    322       6.7536      0.00000
    323       6.7838      0.00000
    324       6.8070      0.00000
    325       6.8556      0.00000
    326       6.8626      0.00000
    327       6.8893      0.00000
    328       6.9103      0.00000
    329       6.9412      0.00000
    330       6.9570      0.00000
    331       6.9793      0.00000
    332       7.0055      0.00000
    333       7.0212      0.00000
    334       7.0331      0.00000
    335       7.0462      0.00000
    336       7.0832      0.00000
    337       7.1206      0.00000
    338       7.1344      0.00000
    339       7.1377      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
 19.182  26.768  -0.002  -0.000  -0.001  -0.003  -0.000  -0.002
 26.768  37.358  -0.002  -0.000  -0.001  -0.004  -0.000  -0.002
 -0.002  -0.002   4.279  -0.000   0.000   7.980  -0.000   0.000
 -0.000  -0.000  -0.000   4.279  -0.000  -0.000   7.980  -0.000
 -0.001  -0.001   0.000  -0.000   4.279   0.000  -0.000   7.980
 -0.003  -0.004   7.980  -0.000   0.000  14.893  -0.001   0.000
 -0.000  -0.000  -0.000   7.980  -0.000  -0.001  14.892  -0.001
 -0.002  -0.002   0.000  -0.000   7.980   0.000  -0.001  14.892
 total augmentation occupancy for first ion, spin component:           1
 13.351  -7.074   0.204   0.026   0.073  -0.083  -0.012  -0.031
 -7.074   3.879  -0.122  -0.017  -0.041   0.048   0.007   0.019
  0.204  -0.122   5.978   0.056  -0.115  -1.968  -0.015   0.044
  0.026  -0.017   0.056   6.435   0.021  -0.014  -2.145  -0.009
  0.073  -0.041  -0.115   0.021   5.967   0.044  -0.009  -1.961
 -0.083   0.048  -1.968  -0.014   0.044   0.668   0.005  -0.017
 -0.012   0.007  -0.015  -2.145  -0.009   0.005   0.735   0.003
 -0.031   0.019   0.044  -0.009  -1.961  -0.017   0.003   0.664


------------------------ 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   57535.40617 57725.17304-69112.51109    14.48927   303.54393  -231.45404
  Hartree 67686.35982 67453.93474-56973.39742    31.82359   291.97222  -114.99855
  E(xc)   -2611.02367 -2608.84613 -2610.71682     0.90628    -0.07611    -0.48170
  Local  ************************118194.36829   -21.87606  -597.54519   306.86055
  n-local  -803.53279  -795.35761  -778.76527    -9.45374    -0.89786    -2.67554
  augment   337.44573   330.61916   328.90537    -0.42275     0.27552     2.74020
  Kinetic 10565.04005 10455.63208 10426.34978    -8.73580     2.69428    41.23283
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -16.1759016    -27.6142840    -42.1699744      6.7307923     -0.0332015      1.2237488
  in kB      -11.6505578    -19.8889571    -30.3725713      4.8477968     -0.0239131      0.8813949
  external PRESSURE =     -20.6373621 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
 -----------------------------------------------------------------------------------------------
   0.411E+01 0.104E+02 0.738E+02   -.372E+01 -.969E+01 -.737E+02   -.429E+00 -.678E+00 -.388E-02   0.167E-03 -.162E-03 -.225E-02
   0.225E+01 0.763E+01 0.232E+03   -.239E+01 -.740E+01 -.231E+03   0.741E-01 -.279E+00 -.386E+00   0.361E-03 0.116E-04 -.185E-02
   0.382E+02 0.520E+02 -.455E+03   -.380E+02 -.533E+02 0.456E+03   -.187E+00 0.143E+01 -.550E+00   0.730E-04 -.172E-03 -.432E-03
   0.210E+01 -.923E+01 0.508E+03   -.246E+01 0.119E+02 -.510E+03   0.330E+00 -.270E+01 0.137E+01   -.371E-03 0.482E-03 0.171E-03
   0.148E+02 -.242E+01 -.753E+02   -.124E+02 0.309E+01 0.757E+02   -.257E+01 -.371E+00 -.996E+00   -.394E-03 -.279E-03 -.214E-02
   0.817E+01 0.248E+00 0.376E+03   -.796E+01 -.863E-01 -.376E+03   -.197E+00 -.155E+00 0.182E+00   -.226E-05 -.165E-03 -.933E-03
   -.125E+02 0.307E+01 -.223E+03   0.663E+01 -.854E+00 0.224E+03   0.589E+01 -.205E+01 -.567E+00   0.555E-03 -.293E-03 -.186E-02
   -.169E+00 0.665E+00 0.751E+02   0.163E+00 -.716E+00 -.751E+02   -.361E-01 -.872E-01 0.835E-01   0.228E-03 0.856E-04 -.225E-02
   -.320E+00 0.583E+01 0.228E+03   0.295E+00 -.545E+01 -.228E+03   0.426E-01 -.364E+00 -.293E+00   0.328E-03 0.571E-04 -.190E-02
   0.115E+02 -.504E+02 -.457E+03   -.132E+02 0.514E+02 0.458E+03   0.119E+01 -.108E+01 -.116E+01   0.215E-03 0.142E-03 -.741E-03
   0.294E+01 -.144E+02 0.510E+03   -.317E+01 0.170E+02 -.511E+03   0.245E+00 -.260E+01 0.152E+01   -.416E-04 0.289E-03 0.494E-03
   0.109E+02 0.350E+01 -.100E+03   -.103E+02 -.370E+01 0.996E+02   -.400E+00 0.120E+00 0.618E+00   -.224E-03 0.231E-03 -.188E-02
   0.664E+01 -.217E+01 0.374E+03   -.655E+01 0.216E+01 -.374E+03   -.967E-01 -.258E-01 0.259E+00   0.188E-03 0.135E-03 -.938E-03
   0.122E+01 0.140E+02 -.273E+03   -.159E+00 -.141E+02 0.274E+03   -.103E+01 -.845E-01 -.386E+00   0.410E-03 0.380E-03 -.180E-02
   -.326E+01 -.208E+01 0.811E+02   0.338E+01 0.156E+01 -.815E+02   -.613E-01 0.425E+00 0.235E+00   -.132E-03 -.129E-03 -.205E-02
   -.640E+01 0.630E+01 0.228E+03   0.640E+01 -.598E+01 -.228E+03   0.641E-01 -.324E+00 0.169E+00   -.455E-03 0.806E-04 -.179E-02
   -.463E+02 0.895E+02 -.481E+03   0.433E+02 -.859E+02 0.479E+03   0.304E+01 -.357E+01 0.211E+01   -.190E-04 -.336E-03 -.876E-03
   -.572E+01 -.442E+01 0.511E+03   0.528E+01 0.723E+01 -.513E+03   0.456E+00 -.280E+01 0.152E+01   -.187E-03 -.462E-04 0.122E-02
   0.288E+01 -.165E+02 -.669E+02   -.332E+01 0.177E+02 0.664E+02   0.272E+00 -.339E+00 0.169E+00   0.235E-03 -.119E-03 -.229E-02
   -.123E+01 0.596E+00 0.381E+03   0.128E+01 -.657E+00 -.381E+03   -.211E-01 0.686E-01 -.458E+00   0.145E-03 -.174E-03 -.122E-02
   -.714E+01 -.218E+02 -.223E+03   0.990E+01 0.218E+02 0.221E+03   -.270E+01 -.400E-01 0.144E+01   -.324E-03 -.250E-03 -.167E-02
   -.279E+01 -.806E+01 0.749E+02   0.263E+01 0.712E+01 -.745E+02   0.104E+00 0.885E+00 -.223E+00   -.198E-03 0.154E-03 -.195E-02
   0.243E-02 0.459E+01 0.233E+03   0.286E+00 -.438E+01 -.233E+03   -.288E+00 -.180E+00 0.178E+00   -.395E-03 -.733E-04 -.182E-02
   -.126E+02 -.829E+02 -.461E+03   0.102E+02 0.843E+02 0.466E+03   0.226E+01 -.149E+01 -.486E+01   0.698E-04 0.842E-03 -.945E-03
   -.648E+01 -.666E+01 0.513E+03   0.589E+01 0.946E+01 -.514E+03   0.586E+00 -.279E+01 0.153E+01   -.306E-03 0.489E-03 0.956E-03
   -.352E+01 0.290E+01 -.104E+03   0.249E+01 -.438E+01 0.102E+03   0.143E+01 0.831E+00 0.249E+01   0.221E-03 0.170E-03 -.212E-02
   -.262E+01 -.644E+01 0.386E+03   0.242E+01 0.604E+01 -.385E+03   0.207E+00 0.392E+00 -.209E+00   -.678E-04 0.218E-03 -.112E-02
   -.227E+02 0.233E+02 -.280E+03   0.199E+02 -.230E+02 0.279E+03   0.286E+01 -.347E+00 0.115E+01   -.399E-03 0.301E-03 -.150E-02
   -.346E+02 0.242E+02 -.541E+03   0.390E+02 -.240E+02 0.538E+03   -.437E+01 -.161E+00 0.320E+01   0.385E-03 -.665E-03 -.646E-03
   0.939E+01 0.656E+02 -.567E+03   -.114E+02 -.641E+02 0.564E+03   0.188E+01 -.130E+01 0.336E+01   -.237E-04 -.725E-03 -.328E-03
   0.483E+02 -.290E+02 -.554E+03   -.427E+02 0.279E+02 0.558E+03   -.422E+01 0.249E+00 -.372E+01   -.159E-02 0.233E-03 -.427E-03
   0.760E+02 -.478E+02 0.903E+03   -.958E+02 0.409E+02 -.929E+03   0.198E+02 0.690E+01 0.254E+02   0.380E-03 -.449E-05 0.197E-02
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 -----------------------------------------------------------------------------------------------
   -.876E+02 -.879E+02 0.445E+02   0.703E-12 0.142E-12 -.682E-12   0.876E+02 0.879E+02 -.443E+02   -.375E-02 -.133E-02 -.122E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.18677      1.28161      9.04997        -0.035074      0.034290      0.023064
      3.58065      1.22216      7.20237        -0.061540     -0.053617      0.025719
      2.96558      0.87037     14.28011        -0.027871      0.060603     -0.152050
      0.91763      3.88766      3.51309        -0.028427     -0.004969      0.098664
      0.84938      3.73618     10.84339        -0.189241      0.294927     -0.598742
      3.36384      3.62790      5.36278         0.018701      0.006520      0.071858
      3.31868      3.41894     12.58494         0.024550      0.162937      0.267306
      1.19462      6.16473      8.95528        -0.041416     -0.138824      0.111699
      3.63807      6.09720      7.19090         0.017323      0.016306      0.108339
      3.11071      5.83485     14.41660        -0.453773     -0.025376     -0.790331
      1.04515      8.74535      3.44062         0.017494     -0.003677      0.106255
      0.79931      8.55019     10.86674         0.263590     -0.075822     -0.042559
      3.44327      8.50887      5.35962        -0.006141     -0.042081      0.102894
      3.30710      8.19695     12.61908         0.037170     -0.191961      0.141665
      6.02722      1.70194      9.06670         0.058604     -0.090146     -0.226193
      8.41137      0.97806      7.22696         0.070705      0.002782      0.006319
      7.91731      1.18878     14.44516         0.044808      0.012296     -0.010840
      5.75312      3.60997      3.48643         0.011663      0.019177      0.099106
      5.78579      4.15253     10.80634        -0.164074      0.874238     -0.297745
      8.19149      3.40094      5.38287         0.025486      0.007071      0.093279
      8.10239      3.44742     12.56152         0.056715     -0.006986      0.014378
      6.09912      6.62892      9.02959        -0.056699     -0.059164      0.113688
      8.47371      5.90592      7.15372         0.000443      0.033973      0.083717
      7.95218      6.40549     15.29582        -0.186946     -0.096422      0.077372
      5.82431      8.48726      3.46446        -0.002762      0.018539      0.099243
      5.68854      9.02657     10.85883         0.391155     -0.651648      0.557288
      8.28989      8.29991      5.31138         0.007782     -0.008326      0.133880
      8.13321      8.34691     12.77080         0.005380     -0.011975      0.041173
      9.39634      3.78827     15.23874         0.028842      0.028184      0.068015
      5.31296      2.10235     15.30627        -0.081942      0.244022      0.120108
      6.04617      4.74029     16.91238         1.349036     -0.875067     -0.377722
      0.63546      0.18203      2.42785        -0.012318     -0.006883     -0.036072
      0.73207      0.31376     10.27931        -0.123544      0.008611     -0.082020
      2.87554      2.37976      6.29488        -0.005731      0.042875     -0.022492
      2.99861      1.83830     12.95206        -0.000512      0.001930      0.055999
      1.44258      2.65182      2.52740         0.008362      0.003202     -0.047208
      1.45982      2.72874      9.72879        -0.022259     -0.078674     -0.034705
      4.01271      4.80434      6.28263         0.008355     -0.109705     -0.059858
      3.44677      4.31110     13.96028         0.008580      0.015932      0.004530
      4.47080      3.04400      4.31939         0.059719     -0.023765     -0.054718
      4.30768      3.68722     11.26732        -0.501217     -0.658728      1.372420
      2.10813      4.27747      4.56105        -0.071470      0.018571     -0.058886
      1.86528      3.95501     12.05758        -0.013656     -0.006791      0.005758
      2.54297      0.71836      8.35384         0.043405     -0.000924     -0.026886
      1.47100      0.73838     14.91917        -0.066021     -0.022735      0.007016
      0.07447      1.44374      7.88135        -0.020281      0.026454     -0.040023
      8.72945      2.25605     15.40467        -0.014867     -0.013391     -0.000674
      0.43282      5.10407      2.57692         0.004329     -0.000682     -0.024338
      0.62879      5.16990     10.11027        -0.208175      0.091433     -0.303877
      2.94232      7.26556      6.29074        -0.022225      0.083791     -0.068599
      3.64724      6.69966     13.12573        -0.018772      0.161122      0.087049
      1.55355      7.46494      2.50534         0.002211     -0.015781     -0.039328
      1.34154      7.61766      9.66182        -0.032820      0.083643      0.051712
      4.04763      9.70253      6.29233         0.017914     -0.063626     -0.044957
      3.62187      9.18943     13.87372         0.015291     -0.058663     -0.052396
      4.58206      7.92083      4.35471         0.065747      0.006151     -0.046712
      4.22387      8.51366     11.33720         0.434065      0.275276     -0.512347
      2.21342      9.14452      4.50882        -0.070868      0.020021     -0.059598
      1.76144      8.45896     12.17930        -0.059712      0.013134     -0.030005
      2.63791      5.65983      8.40368         0.026716      0.019215     -0.055773
      0.21787      6.29261      7.66720         0.002208      0.043040     -0.053730
      9.11254      5.32233     15.85908        -0.043996      0.018720     -0.000784
      5.37499      9.65934      2.45523         0.032685     -0.019474     -0.033419
      5.54627      0.81586     10.35004         0.081255     -0.053481      0.244859
      7.90330      1.93310      6.01566        -0.023940      0.064914     -0.031899
      7.61097      1.95092     13.02004        -0.006480     -0.024462      0.021285
      6.27660      2.34148      2.54339        -0.002379     -0.011182     -0.040628
      6.35765      3.19769      9.61702         0.053039     -0.045166      0.195406
      8.50401      4.36893      6.64983        -0.004416     -0.110408     -0.089067
      8.90759      4.19351     13.73592        -0.008402      0.007208     -0.013036
      9.43985      3.24281      4.36181         0.098775     -0.018598     -0.079385
      9.16057      3.21527     11.41894         1.161244     -0.276821     -1.783241
      6.91752      3.98328      4.56456        -0.074945      0.020454     -0.057688
      6.81888      4.26016     12.05953        -0.087764      0.038038     -0.042029
      7.33201      0.98390      8.43668        -0.103340      0.031509      0.065219
      6.51100      0.93036     15.26268        -0.067816      0.056537      0.045959
      4.89063      1.84584      7.92346         0.038417      0.016494      0.051721
      3.84490      1.43560     15.54037         0.164897      0.056301      0.083466
      5.33828      4.79881      2.48351         0.016799      0.010684     -0.053895
      5.66636      5.67604     10.26968        -0.178553      0.015275     -0.305481
      7.98832      6.81285      5.89714        -0.020306      0.073734     -0.067800
      8.02644      7.00929     13.74619        -0.006397     -0.017718      0.029756
      6.31671      7.20436      2.52549         0.008700     -0.002751     -0.035809
      6.25662      8.12866      9.63391        -0.013249      0.113704     -0.053944
      8.60621      9.23844      6.60336         0.004961     -0.077831     -0.064505
      8.62782      9.53524     13.90127        -0.010111      0.035992      0.014651
      9.53717      8.16664      4.29089         0.097362     -0.004282     -0.077481
      9.06503      8.10797     11.39279        -0.804854      0.199406      1.795905
      7.01990      8.89665      4.49628        -0.084577      0.052672     -0.080793
      6.69767      8.85604     12.17105        -0.060549      0.021201     -0.027387
      7.50172      6.09504      8.43550        -0.002315     -0.016530     -0.025570
      6.56627      5.54961     15.54201        -0.334913      0.117769      0.477625
      5.00684      6.67406      7.83667        -0.030881      0.014664     -0.080337
      3.87554      6.03932     15.82540         0.342385      0.177961      0.615613
      5.51883      3.25092     16.42291        -0.300646      0.439592      0.086683
      5.31033      2.70572     13.77127        -0.043287     -0.022767      0.050515
      8.10287      7.62547     16.38508         0.038264     -0.030827      0.013069
      1.17979      3.55442     15.74040        -0.050883      0.036996     -0.023721
      1.55826      6.34242     14.56271         0.043598     -0.037571      0.026509
      7.39231      4.20998     17.77504        -0.404455      0.081931     -0.077164
      5.14822      5.58025     18.00638        -0.577320      0.265785     -1.687565
      0.94317      1.12583      2.52410        -0.000866     -0.007052      0.007133
      1.88421      2.93589      1.71068         0.006620     -0.012001      0.022901
      0.87289      5.99837      2.57787        -0.000959     -0.010058      0.012840
      1.98471      7.71363      1.67129         0.000962     -0.009058      0.037605
      5.71013      0.85173      2.54231         0.001159     -0.016655     -0.010616
      6.65283      2.60701      1.68821         0.002184     -0.006443      0.028553
      5.71277      5.72099      2.54868         0.005498     -0.008854      0.010262
      6.70632      7.45709      1.67235         0.008186     -0.011390      0.034218
      5.98200      2.27420     13.19845         0.020105     -0.012367     -0.013574
      0.79257      0.18150     14.48644         0.005192      0.010504      0.004144
      7.50489      8.38577     16.29383        -0.003562      0.026015     -0.009846
      1.41946      2.60404     15.75625         0.011605     -0.027103     -0.004038
      1.03676      6.01645     15.32437        -0.028791      0.036431     -0.005669
      8.10171      4.84595     17.94459         0.081545      0.187092      0.015089
      5.38103      5.42026     18.90686         0.479572     -0.327801      1.377307
      3.63405      6.71113     16.49259         0.049947     -0.342796     -0.390046
 -----------------------------------------------------------------------------------
    total drift:                               -0.027928     -0.009726      0.017256


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -846.4507419734 eV

  energy  without entropy=     -846.5960373723  energy(sigma->0) =     -846.49917377
 


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




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



volume of typ            1:     8.0 %

volume of typ            2:     5.1 %

volume of typ            3:     0.1 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.618   0.980   0.516   2.115
    2        0.619   0.978   0.513   2.110
    3        0.631   0.987   0.504   2.121
    4        0.627   0.982   0.504   2.113
    5        0.623   0.995   0.529   2.147
    6        0.619   0.975   0.509   2.103
    7        0.606   0.925   0.469   2.001
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.630   0.988   0.504   2.122
   11        0.627   0.983   0.505   2.115
   12        0.620   0.983   0.517   2.120
   13        0.619   0.974   0.508   2.102
   14        0.627   0.997   0.525   2.150
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.620   0.951   0.475   2.046
   18        0.629   0.982   0.501   2.112
   19        0.623   0.988   0.520   2.130
   20        0.617   0.981   0.520   2.118
   21        0.637   1.035   0.560   2.233
   22        0.619   0.988   0.526   2.133
   23        0.621   0.988   0.524   2.133
   24        0.617   0.930   0.454   2.000
   25        0.629   0.982   0.501   2.112
   26        0.615   0.965   0.501   2.081
   27        0.617   0.981   0.519   2.116
   28        0.599   0.892   0.433   1.925
   29        0.621   0.946   0.465   2.032
   30        0.624   0.968   0.489   2.082
   31        0.613   0.919   0.444   1.976
   32        1.238   2.973   0.009   4.220
   33        1.232   2.999   0.005   4.236
   34        1.234   2.988   0.006   4.228
   35        1.236   2.974   0.005   4.215
   36        1.238   2.972   0.010   4.220
   37        1.234   3.000   0.006   4.239
   38        1.232   2.996   0.005   4.234
   39        1.236   2.990   0.006   4.232
   40        1.235   2.990   0.006   4.230
   41        1.234   2.977   0.005   4.217
   42        1.234   2.991   0.005   4.230
   43        1.238   3.004   0.006   4.248
   44        1.235   2.992   0.006   4.232
   45        1.239   2.971   0.010   4.220
   46        1.230   3.006   0.005   4.241
   47        1.236   2.959   0.006   4.201
   48        1.238   2.973   0.009   4.220
   49        1.232   2.999   0.005   4.236
   50        1.234   2.989   0.006   4.229
   51        1.239   2.984   0.006   4.230
   52        1.238   2.971   0.010   4.219
   53        1.233   3.002   0.005   4.241
   54        1.233   2.993   0.005   4.231
   55        1.241   2.986   0.007   4.234
   56        1.235   2.990   0.006   4.231
   57        1.232   3.007   0.005   4.245
   58        1.234   2.992   0.005   4.231
   59        1.234   2.996   0.005   4.235
   60        1.235   2.990   0.006   4.231
   61        1.233   3.001   0.005   4.240
   62        1.242   2.948   0.006   4.197
   63        1.239   2.972   0.009   4.220
   64        1.235   2.993   0.006   4.233
   65        1.233   2.998   0.006   4.237
   66        1.243   2.989   0.007   4.238
   67        1.238   2.973   0.010   4.221
   68        1.236   2.989   0.006   4.231
   69        1.233   3.002   0.005   4.240
   70        1.242   2.998   0.007   4.247
   71        1.230   3.005   0.005   4.240
   72        1.233   3.022   0.006   4.260
   73        1.233   2.995   0.005   4.233
   74        1.238   3.000   0.006   4.244
   75        1.231   3.006   0.005   4.242
   76        1.241   2.951   0.007   4.199
   77        1.231   3.006   0.005   4.241
   78        1.243   2.973   0.007   4.223
   79        1.238   2.974   0.009   4.222
   80        1.234   3.002   0.005   4.241
   81        1.235   2.995   0.006   4.235
   82        1.228   2.965   0.004   4.197
   83        1.238   2.972   0.010   4.220
   84        1.233   2.999   0.006   4.238
   85        1.232   3.000   0.005   4.237
   86        1.234   2.949   0.005   4.188
   87        1.229   3.008   0.004   4.242
   88        1.237   2.960   0.006   4.203
   89        1.233   2.993   0.005   4.232
   90        1.229   2.981   0.004   4.214
   91        1.231   3.009   0.005   4.245
   92        1.239   2.957   0.006   4.202
   93        1.230   3.008   0.005   4.243
   94        1.238   2.979   0.010   4.226
   95        1.227   2.993   0.004   4.224
   96        1.247   2.976   0.011   4.234
   97        1.243   2.954   0.011   4.208
   98        1.247   2.954   0.011   4.212
   99        1.245   2.957   0.010   4.213
  100        1.246   2.945   0.011   4.201
  101        1.244   2.968   0.012   4.224
  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   0.153
  112        0.152   0.006   0.000   0.159
  113        0.148   0.006   0.000   0.154
  114        0.149   0.006   0.000   0.155
  115        0.155   0.006   0.000   0.161
  116        0.162   0.007   0.001   0.169
  117        0.149   0.006   0.000   0.155
--------------------------------------------------
tot         108.13  239.24   16.07  363.44
 

 total amount of memory used by VASP MPI-rank0   426150. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12084. 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):     1069.927
                            User time (sec):      876.035
                          System time (sec):      193.891
                         Elapsed time (sec):     1070.139
  
                   Maximum memory used (kb):      949728.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       312184
                          Major page faults:            0
                 Voluntary context switches:        26083