./iterations/neb0_image09_iter21_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)

Status: running
 vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex                        
  
 MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
 com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
 6685
 
 This VASP executable licensed from Materials Design, Inc.
 
 executed on                        Lin64 date 2025.07.01  02:25:41
 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  0.609-  55 1.62  45 1.63  35 1.64  78 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  0.352  0.538-  39 1.63  43 1.64  35 1.66  41 1.68
   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  0.318  0.599  0.615-  39 1.62  94 1.63  99 1.63  51 1.63
  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  0.340  0.841  0.539-  51 1.61  57 1.61  55 1.63  59 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  0.812  0.122  0.617-  66 1.64  47 1.65  76 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  0.832  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  0.814  0.657  0.653-  92 1.64  97 1.64  82 1.67  62 1.69
  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  0.651-  98 1.62  70 1.63  62 1.68  47 1.68
  30  0.545  0.218  0.654-  95 1.61  78 1.63  96 1.65  76 1.68
  31  0.625  0.484  0.721-  95 1.63 100 1.64  92 1.65 101 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  0.307  0.189  0.553-   3 1.64   7 1.66
  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  0.443  0.596-  10 1.62   7 1.63
  40  0.459  0.312  0.184-   6 1.63  18 1.63
  41  0.442  0.378  0.481-  19 1.62   7 1.68
  42  0.216  0.439  0.195-   6 1.63   4 1.63
  43  0.192  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  0.375  0.688  0.561-  14 1.61  10 1.63
  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-  12 1.63  14 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  0.934  0.546  0.677-  29 1.68  24 1.69
  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  0.096  0.652-  17 1.65  30 1.68
  77  0.502  0.189  0.338-  15 1.62   2 1.62
  78  0.395  0.148  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 1.67
  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  0.519-  28 1.64  26 1.66
  91  0.770  0.625  0.360-  22 1.61  23 1.62
  92  0.671  0.572  0.664-  24 1.64  31 1.65
  93  0.514  0.685  0.335-  22 1.62   9 1.62
  94  0.399  0.619  0.675- 117 0.98  10 1.63
  95  0.563  0.337  0.701-  30 1.61  31 1.63
  96  0.545  0.277  0.588- 110 0.98  30 1.65
  97  0.832  0.782  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 1.63
 100  0.756  0.435  0.760- 115 0.96  31 1.64
 101  0.526  0.572  0.767- 116 0.96  31 1.68
 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  0.018  0.618-  45 0.98
 112  0.770  0.860  0.695-  97 0.97
 113  0.146  0.267  0.673-  98 0.98
 114  0.107  0.618  0.654-  99 0.98
 115  0.829  0.500  0.766- 100 0.96
 116  0.551  0.558  0.806- 101 0.96
 117  0.372  0.686  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
     0.304352820  0.089468320  0.609373470
     0.094170610  0.398967270  0.149954490
     0.087166450  0.383421370  0.462845390
     0.345209870  0.372309270  0.228907680
     0.341127820  0.351778750  0.537775800
     0.122596710  0.632648260  0.382252130
     0.373353390  0.625718250  0.306940250
     0.318116930  0.598981440  0.614827650
     0.107257270  0.897481950  0.146861500
     0.082028560  0.877453480  0.463842130
     0.353361300  0.873213000  0.228773020
     0.339531170  0.840731170  0.538761350
     0.618536690  0.174659210  0.387007930
     0.863207530  0.100372130  0.308479370
     0.812491350  0.122073700  0.616677170
     0.590407190  0.370469580  0.148816550
     0.593760250  0.426149000  0.461263750
     0.840642900  0.349017560  0.229765380
     0.831540010  0.353794130  0.536168980
     0.625915390  0.680285040  0.385423930
     0.869604980  0.606088910  0.305353430
     0.814168480  0.656708630  0.653106160
     0.597713780  0.870995190  0.147878940
     0.583780440  0.926341210  0.463504220
     0.850740490  0.851769180  0.226713770
     0.834660970  0.856564900  0.545195040
     0.964338410  0.388815210  0.650556430
     0.544828010  0.217868490  0.653713100
     0.624784340  0.484052560  0.721363780
     0.065213230  0.018680610  0.103631630
     0.075127800  0.032199330  0.438767930
     0.295099420  0.244220570  0.268693970
     0.307479360  0.189099990  0.552912730
     0.148043120  0.272139850  0.107880820
     0.149812860  0.280033460  0.415268970
     0.411799440  0.493039980  0.268171390
     0.354034460  0.442969680  0.596105740
     0.458811190  0.312386690  0.184371300
     0.442070410  0.378397300  0.480940590
     0.216344450  0.438970620  0.194686300
     0.191604620  0.405923550  0.514736710
     0.260968990  0.073721060  0.356579720
     0.150853270  0.075570840  0.636867770
     0.007642540  0.148162020  0.336411780
     0.895822680  0.231652570  0.657627880
     0.044417610  0.523799190  0.109994840
     0.064529020  0.530555140  0.431552430
     0.301952300  0.745619760  0.268517510
     0.374558860  0.688290790  0.560619880
     0.159431290  0.766081160  0.106939360
     0.137674280  0.781753450  0.412410500
     0.415383830  0.995711290  0.268585070
     0.371865640  0.942971400  0.592057820
     0.470228910  0.812866570  0.185878900
     0.433470120  0.873705000  0.483923300
     0.227150110  0.938446330  0.192456960
     0.180823590  0.867897380  0.519859860
     0.270712820  0.580833800  0.358707200
     0.022359170  0.645771590  0.327271120
     0.934133650  0.545913230  0.677097320
     0.551602380  0.991279290  0.104800320
     0.569179700  0.083726510  0.441786860
     0.811067750  0.198382460  0.256775860
     0.781190640  0.200161520  0.555802650
     0.644129350  0.240292220  0.108563440
     0.652446550  0.328159290  0.410498120
     0.872714570  0.448356440  0.283845140
     0.914393240  0.430379470  0.586314850
     0.968753680  0.332790070  0.186181920
     0.940093100  0.329963500  0.487412290
     0.709902640  0.408779740  0.194836020
     0.699674170  0.437282920  0.514720630
     0.752439570  0.100971920  0.360115750
     0.667701090  0.096433310  0.651624980
     0.501895550  0.189427200  0.338209490
     0.395137140  0.147525080  0.663392590
     0.547834790  0.492472340  0.106007610
     0.581503610  0.582496950  0.438356760
     0.819792460  0.699161100  0.251716910
     0.823979810  0.718988170  0.586853530
     0.648245240  0.739339900  0.107799590
     0.642078270  0.834194880  0.411219300
     0.883202950  0.948084180  0.281861570
     0.885401150  0.978758590  0.593423290
     0.978741430  0.838092200  0.183154540
     0.930289090  0.832071630  0.486296070
     0.720409540  0.913009030  0.191921700
     0.687233180  0.908860510  0.519485960
     0.769855280  0.625497020  0.360065400
     0.671096160  0.571868030  0.664276070
     0.513820880  0.684917630  0.334504850
     0.399285290  0.618569510  0.675012100
     0.562577810  0.336845330  0.700723140
     0.544562010  0.277213690  0.587659520
     0.831674900  0.782323420  0.699391710
     0.120936710  0.364875960  0.671871790
     0.159590800  0.650579620  0.621784810
     0.756383690  0.434561870  0.759757240
     0.526256730  0.572216490  0.767115200
     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
     0.613960310  0.233092550  0.563252710
     0.081254760  0.018406590  0.618355880
     0.770210810  0.860438480  0.695454680
     0.145857230  0.267347600  0.672630910
     0.106629720  0.617577540  0.654400150
     0.828872610  0.499833120  0.766164210
     0.550950100  0.557623600  0.806455530
     0.371942000  0.686460390  0.703914680

  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
   0.30435282  0.08946832  0.60937347
   0.09417061  0.39896727  0.14995449
   0.08716645  0.38342137  0.46284539
   0.34520987  0.37230927  0.22890768
   0.34112782  0.35177875  0.53777580
   0.12259671  0.63264826  0.38225213
   0.37335339  0.62571825  0.30694025
   0.31811693  0.59898144  0.61482765
   0.10725727  0.89748195  0.14686150
   0.08202856  0.87745348  0.46384213
   0.35336130  0.87321300  0.22877302
   0.33953117  0.84073117  0.53876135
   0.61853669  0.17465921  0.38700793
   0.86320753  0.10037213  0.30847937
   0.81249135  0.12207370  0.61667717
   0.59040719  0.37046958  0.14881655
   0.59376025  0.42614900  0.46126375
   0.84064290  0.34901756  0.22976538
   0.83154001  0.35379413  0.53616898
   0.62591539  0.68028504  0.38542393
   0.86960498  0.60608891  0.30535343
   0.81416848  0.65670863  0.65310616
   0.59771378  0.87099519  0.14787894
   0.58378044  0.92634121  0.46350422
   0.85074049  0.85176918  0.22671377
   0.83466097  0.85656490  0.54519504
   0.96433841  0.38881521  0.65055643
   0.54482801  0.21786849  0.65371310
   0.62478434  0.48405256  0.72136378
   0.06521323  0.01868061  0.10363163
   0.07512780  0.03219933  0.43876793
   0.29509942  0.24422057  0.26869397
   0.30747936  0.18909999  0.55291273
   0.14804312  0.27213985  0.10788082
   0.14981286  0.28003346  0.41526897
   0.41179944  0.49303998  0.26817139
   0.35403446  0.44296968  0.59610574
   0.45881119  0.31238669  0.18437130
   0.44207041  0.37839730  0.48094059
   0.21634445  0.43897062  0.19468630
   0.19160462  0.40592355  0.51473671
   0.26096899  0.07372106  0.35657972
   0.15085327  0.07557084  0.63686777
   0.00764254  0.14816202  0.33641178
   0.89582268  0.23165257  0.65762788
   0.04441761  0.52379919  0.10999484
   0.06452902  0.53055514  0.43155243
   0.30195230  0.74561976  0.26851751
   0.37455886  0.68829079  0.56061988
   0.15943129  0.76608116  0.10693936
   0.13767428  0.78175345  0.41241050
   0.41538383  0.99571129  0.26858507
   0.37186564  0.94297140  0.59205782
   0.47022891  0.81286657  0.18587890
   0.43347012  0.87370500  0.48392330
   0.22715011  0.93844633  0.19245696
   0.18082359  0.86789738  0.51985986
   0.27071282  0.58083380  0.35870720
   0.02235917  0.64577159  0.32727112
   0.93413365  0.54591323  0.67709732
   0.55160238  0.99127929  0.10480032
   0.56917970  0.08372651  0.44178686
   0.81106775  0.19838246  0.25677586
   0.78119064  0.20016152  0.55580265
   0.64412935  0.24029222  0.10856344
   0.65244655  0.32815929  0.41049812
   0.87271457  0.44835644  0.28384514
   0.91439324  0.43037947  0.58631485
   0.96875368  0.33279007  0.18618192
   0.94009310  0.32996350  0.48741229
   0.70990264  0.40877974  0.19483602
   0.69967417  0.43728292  0.51472063
   0.75243957  0.10097192  0.36011575
   0.66770109  0.09643331  0.65162498
   0.50189555  0.18942720  0.33820949
   0.39513714  0.14752508  0.66339259
   0.54783479  0.49247234  0.10600761
   0.58150361  0.58249695  0.43835676
   0.81979246  0.69916110  0.25171691
   0.82397981  0.71898817  0.58685353
   0.64824524  0.73933990  0.10779959
   0.64207827  0.83419488  0.41121930
   0.88320295  0.94808418  0.28186157
   0.88540115  0.97875859  0.59342329
   0.97874143  0.83809220  0.18315454
   0.93028909  0.83207163  0.48629607
   0.72040954  0.91300903  0.19192170
   0.68723318  0.90886051  0.51948596
   0.76985528  0.62549702  0.36006540
   0.67109616  0.57186803  0.66427607
   0.51382088  0.68491763  0.33450485
   0.39928529  0.61856951  0.67501210
   0.56257781  0.33684533  0.70072314
   0.54456201  0.27721369  0.58765952
   0.83167490  0.78232342  0.69939171
   0.12093671  0.36487596  0.67187179
   0.15959080  0.65057962  0.62178481
   0.75638369  0.43456187  0.75975724
   0.52625673  0.57221649  0.76711520
   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
   0.61396031  0.23309255  0.56325271
   0.08125476  0.01840659  0.61835588
   0.77021081  0.86043848  0.69545468
   0.14585723  0.26734760  0.67263091
   0.10662972  0.61757754  0.65440015
   0.82887261  0.49983312  0.76616421
   0.55095010  0.55762360  0.80645553
   0.37194200  0.68646039  0.70391468
 
 position of ions in cartesian coordinates  (Angst):
   1.18677437  1.28160999  9.04997222
   3.58065319  1.22215551  7.20236557
   2.96571127  0.87180794 14.27620666
   0.91762856  3.88766475  3.51308581
   0.84937778  3.73618052 10.84339369
   3.36383544  3.62790067  5.36277588
   3.32405864  3.42784471 12.59883935
   1.19462157  6.16472709  8.95528058
   3.63807491  6.09719886  7.19089796
   3.09983316  5.83666683 14.40398544
   1.04514916  8.74535132  3.44062423
   0.79931254  8.55018749 10.86674499
   3.44326558  8.50886690  5.35962111
   3.30850037  8.19235355 12.62192850
   6.02721944  1.70193523  9.06669794
   8.41137040  0.97805815  7.22695597
   7.91717571  1.18952520 14.44731540
   5.75311659  3.60997414  3.48642651
   5.78578988  4.15253222 10.80633953
   8.19149342  3.40093879  5.38286980
   8.10279195  3.44748322 12.56119529
   6.09911985  6.62891512  9.02958850
   8.47370920  5.90592429  7.15372244
   7.93351820  6.39917904 15.30076212
   5.82431434  8.48725585  3.46446049
   5.68854342  9.02656518 10.85882854
   8.28988757  8.29991146  5.31137766
   8.13320358  8.34664249 12.77265493
   9.39682206  3.78873983 15.24102786
   5.30897847  2.12298028 15.31498132
   6.08809854  4.71676304 16.89987980
   0.63545858  0.18202984  2.42784867
   0.73206932  0.31376058 10.27931466
   2.87554318  2.37976338  6.29487635
   2.99617728  1.84265081 12.95346251
   1.44257954  2.65181778  2.52739733
   1.45982445  2.72873564  9.72878854
   4.01270552  4.80433934  6.28263351
   3.44982507  4.31643831 13.96537452
   4.47080305  3.04399587  4.31939182
   4.30767554  3.68722438 11.26732224
   2.10812955  4.27747019  4.56104834
   1.86705673  3.95544897 12.05908693
   2.54296535  0.71836160  8.35383557
   1.46996254  0.73638645 14.92033432
   0.07447136  1.44373813  7.88134753
   8.72918286  2.25729677 15.40669553
   0.43281941  5.10406692  2.57692391
   0.62879142  5.16989906 10.11027223
   2.94231984  7.26555754  6.29074230
   3.64982139  6.70692571 13.13402315
   1.55354951  7.46493997  2.50534111
   1.34154224  7.61765578  9.66182122
   4.04763296  9.70252944  6.29232507
   3.62357779  9.18861507 13.87054115
   4.58206097  7.92083198  4.35471139
   4.22387156  8.51366111 11.33720022
   2.21342336  9.14452134  4.50882007
   1.76200292  8.45706980 12.17911044
   2.63791235  5.65983041  8.40367750
   0.21787491  6.29260502  7.66720307
   9.10249721  5.31955321 15.86281934
   5.37499010  9.65934261  2.45522836
   5.54626913  0.81585791 10.35004118
   7.90330370  1.93310217  6.01566268
   7.61217158  1.95043790 13.02116663
   6.27660251  2.34148429  2.54338953
   6.35764797  3.19768913  9.61701860
   8.50401004  4.36892863  6.64983311
   8.91014034  4.19375528 13.73599669
   9.43984586  3.24281293  4.36181044
   9.16056800  3.21526993 11.41893916
   6.91751849  3.98328060  4.56455593
   6.81784901  4.26102470 12.05871021
   7.33201195  0.98390270  8.43667655
   6.50629309  0.93967703 15.26606151
   4.89063085  1.84583925  7.92346370
   3.85034274  1.43753159 15.54174931
   5.33827750  4.79880807  2.48351236
   5.66635726  5.67603668 10.26968190
   7.98832006  6.81284949  5.89714322
   8.02912294  7.00605080 13.74861671
   6.31670906  7.20436457  2.52549430
   6.25661613  8.12866185  9.63391417
   8.60621217  9.23843564  6.60336267
   8.62763213  9.53733690 13.90253094
   9.53716969  8.16663859  4.29088595
   9.06503459  8.10797223 11.39278871
   7.01990109  8.89665215  4.49628017
   6.69662002  8.85622764 12.17035084
   7.50171620  6.09504312  8.43549697
   6.53937573  5.57246508 15.56244720
   5.00683508  6.67405656  7.83667258
   3.89076364  6.02753925 15.81396747
   5.48193821  3.28232869 16.41631749
   5.30638649  2.70125890 13.76749918
   8.10410636  7.62320975 16.38512518
   1.17844600  3.55546811 15.74039730
   1.55510382  6.33945600 14.56697556
   7.37044472  4.23450992 17.79934950
   5.12801398  5.57586059 17.97172943
   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
   5.98262573  2.27132840 13.19570425
   0.79177238  0.17935970 14.48664368
   7.50518060  8.38438789 16.29288970
   1.42127952  2.60512057 15.75818172
   1.03903411  6.01787317 15.33107731
   8.07679995  4.87053387 17.94944994
   5.36863408  5.43366280 18.89338209
   3.62432187  6.68908971 16.49108787
 


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


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

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

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

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

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


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

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

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


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


 Maximum index for non-local projection operator         1347
 Maximum index for augmentation-charges         1356 (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) : 0.4235772E+04  (-0.2386211E+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  =     46149.63321817
  -Hartree energ DENC   =    -76256.99438589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.84758623
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01536721
  eigenvalues    EBANDS =     -1929.78976266
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4235.77193947 eV

  energy without entropy =     4235.75657225  energy(sigma->0) =     4235.76681706


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




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



 eigenvalue-minimisations  :  3357
 total energy-change (2. order) :-0.4662354E+04  (-0.4561843E+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  =     46149.63321817
  -Hartree energ DENC   =    -76256.99438589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.84758623
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01368067
  eigenvalues    EBANDS =     -6592.14255204
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -426.58253645 eV

  energy without entropy =     -426.59621713  energy(sigma->0) =     -426.58709668


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5161892E+03  (-0.5140007E+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  =     46149.63321817
  -Hartree energ DENC   =    -76256.99438589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.84758623
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.18641811
  eigenvalues    EBANDS =     -7108.50445361
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -942.77170059 eV

  energy without entropy =     -942.95811870  energy(sigma->0) =     -942.83383996


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.1237559E+02  (-0.1232995E+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  =     46149.63321817
  -Hartree energ DENC   =    -76256.99438589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.84758623
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.19025028
  eigenvalues    EBANDS =     -7120.88387632
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.14729112 eV

  energy without entropy =     -955.33754140  energy(sigma->0) =     -955.21070788


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.4073310E+00  (-0.4067819E+00)
 number of electron     560.0000449 magnetization 
 augmentation part       51.8770340 magnetization 

 Broyden mixing:
  rms(total) = 0.81203E+01    rms(broyden)= 0.81147E+01
  rms(prec ) = 0.84329E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46149.63321817
  -Hartree energ DENC   =    -76256.99438589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.84758623
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.19004232
  eigenvalues    EBANDS =     -7121.29099932
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.55462209 eV

  energy without entropy =     -955.74466441  energy(sigma->0) =     -955.61796953


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




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



 eigenvalue-minimisations  :  3048
 total energy-change (2. order) : 0.1079844E+03  (-0.4714903E+02)
 number of electron     560.0000373 magnetization 
 augmentation part       42.2356600 magnetization 

 Broyden mixing:
  rms(total) = 0.37592E+01    rms(broyden)= 0.37569E+01
  rms(prec ) = 0.37927E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1337
  1.1337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46149.63321817
  -Hartree energ DENC   =    -77579.15296768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.68981900
  PAW double counting   =     45882.04175484   -45485.39472365
  entropy T*S    EENTRO =         0.06448070
  eigenvalues    EBANDS =     -5751.16902422
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.57027185 eV

  energy without entropy =     -847.63475254  energy(sigma->0) =     -847.59176541


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




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



 eigenvalue-minimisations  :  3516
 total energy-change (2. order) : 0.5494737E+00  (-0.1467595E+01)
 number of electron     560.0000370 magnetization 
 augmentation part       41.5549073 magnetization 

 Broyden mixing:
  rms(total) = 0.14743E+01    rms(broyden)= 0.14741E+01
  rms(prec ) = 0.15046E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2821
  1.2821  1.2821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46149.63321817
  -Hartree energ DENC   =    -77797.78822434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1810.81354575
  PAW double counting   =     65470.91966037   -65073.94531783
  entropy T*S    EENTRO =         0.10845340
  eigenvalues    EBANDS =     -5543.47930461
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.02079810 eV

  energy without entropy =     -847.12925150  energy(sigma->0) =     -847.05694923


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




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



 eigenvalue-minimisations  :  3273
 total energy-change (2. order) : 0.3366258E+00  (-0.1827254E+00)
 number of electron     560.0000376 magnetization 
 augmentation part       41.7713884 magnetization 

 Broyden mixing:
  rms(total) = 0.61159E+00    rms(broyden)= 0.61150E+00
  rms(prec ) = 0.63093E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4937
  1.0676  1.0676  2.3459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46149.63321817
  -Hartree energ DENC   =    -77911.20931027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1814.83253283
  PAW double counting   =     75701.98459287   -75305.04283802
  entropy T*S    EENTRO =         0.04544497
  eigenvalues    EBANDS =     -5433.64498387
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.68417233 eV

  energy without entropy =     -846.72961730  energy(sigma->0) =     -846.69932065


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




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



 eigenvalue-minimisations  :  3426
 total energy-change (2. order) : 0.7817026E-01  (-0.7582327E-01)
 number of electron     560.0000376 magnetization 
 augmentation part       41.7007779 magnetization 

 Broyden mixing:
  rms(total) = 0.14492E+00    rms(broyden)= 0.14470E+00
  rms(prec ) = 0.15906E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3792
  2.4608  1.1214  1.1214  0.8131

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46149.63321817
  -Hartree energ DENC   =    -78036.11853268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.03591945
  PAW double counting   =     82857.53116781   -82461.14143381
  entropy T*S    EENTRO =         0.04038895
  eigenvalues    EBANDS =     -5313.30390095
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.60600206 eV

  energy without entropy =     -846.64639102  energy(sigma->0) =     -846.61946505


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




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



 eigenvalue-minimisations  :  3354
 total energy-change (2. order) : 0.1578904E-01  (-0.1495258E-01)
 number of electron     560.0000375 magnetization 
 augmentation part       41.6680579 magnetization 

 Broyden mixing:
  rms(total) = 0.12739E+00    rms(broyden)= 0.12693E+00
  rms(prec ) = 0.14044E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2268
  2.4929  1.1753  1.1075  0.6790  0.6790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46149.63321817
  -Hartree energ DENC   =    -78063.93895754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.96151687
  PAW double counting   =     83137.78933828   -82741.41200097
  entropy T*S    EENTRO =         0.05798452
  eigenvalues    EBANDS =     -5286.39848335
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.59021302 eV

  energy without entropy =     -846.64819754  energy(sigma->0) =     -846.60954119


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




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



 eigenvalue-minimisations  :  3588
 total energy-change (2. order) : 0.1866503E-01  (-0.3538612E-02)
 number of electron     560.0000374 magnetization 
 augmentation part       41.6642623 magnetization 

 Broyden mixing:
  rms(total) = 0.98104E-01    rms(broyden)= 0.97520E-01
  rms(prec ) = 0.11211E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2458
  2.5312  1.5288  1.0236  1.0148  1.0148  0.3614

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46149.63321817
  -Hartree energ DENC   =    -78074.23799878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.12977912
  PAW double counting   =     83059.04016041   -82662.62703844
  entropy T*S    EENTRO =         0.08379103
  eigenvalues    EBANDS =     -5276.31063050
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.57154799 eV

  energy without entropy =     -846.65533902  energy(sigma->0) =     -846.59947833


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




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



 eigenvalue-minimisations  :  4083
 total energy-change (2. order) : 0.2065454E-01  (-0.4409273E-02)
 number of electron     560.0000378 magnetization 
 augmentation part       41.6673542 magnetization 

 Broyden mixing:
  rms(total) = 0.12157E+00    rms(broyden)= 0.12082E+00
  rms(prec ) = 0.14520E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1100
  2.5163  1.7095  0.9533  0.9298  0.9298  0.4481  0.2831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46149.63321817
  -Hartree energ DENC   =    -78086.65860608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.32975793
  PAW double counting   =     82752.58170384   -82356.08748356
  entropy T*S    EENTRO =         0.11874270
  eigenvalues    EBANDS =     -5264.18539745
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.55089345 eV

  energy without entropy =     -846.66963615  energy(sigma->0) =     -846.59047435


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




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



 eigenvalue-minimisations  :  3651
 total energy-change (2. order) : 0.1825263E-01  (-0.3314283E-02)
 number of electron     560.0000374 magnetization 
 augmentation part       41.6630885 magnetization 

 Broyden mixing:
  rms(total) = 0.52486E-01    rms(broyden)= 0.51549E-01
  rms(prec ) = 0.62183E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0600
  2.5291  1.6936  1.0119  1.0035  1.0035  0.4746  0.4746  0.2894

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46149.63321817
  -Hartree energ DENC   =    -78092.40158470
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.37788328
  PAW double counting   =     82675.80566757   -82279.30010157
  entropy T*S    EENTRO =         0.12976741
  eigenvalues    EBANDS =     -5258.49466198
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.53264082 eV

  energy without entropy =     -846.66240822  energy(sigma->0) =     -846.57589662


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




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



 eigenvalue-minimisations  :  3408
 total energy-change (2. order) : 0.2857076E-02  (-0.2434142E-02)
 number of electron     560.0000374 magnetization 
 augmentation part       41.6661770 magnetization 

 Broyden mixing:
  rms(total) = 0.34668E-01    rms(broyden)= 0.34515E-01
  rms(prec ) = 0.44708E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0518
  2.5521  1.5116  1.2409  1.2409  1.0746  0.5666  0.5666  0.4023  0.3105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46149.63321817
  -Hartree energ DENC   =    -78099.32573873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.43312436
  PAW double counting   =     82610.53884897   -82214.00973810
  entropy T*S    EENTRO =         0.13350889
  eigenvalues    EBANDS =     -5251.65017829
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.52978374 eV

  energy without entropy =     -846.66329263  energy(sigma->0) =     -846.57428670


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




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



 eigenvalue-minimisations  :  3327
 total energy-change (2. order) : 0.3465951E-02  (-0.7631980E-03)
 number of electron     560.0000374 magnetization 
 augmentation part       41.6658178 magnetization 

 Broyden mixing:
  rms(total) = 0.21241E-01    rms(broyden)= 0.21206E-01
  rms(prec ) = 0.31172E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1053
  2.5746  2.0916  1.2467  1.2467  1.0117  0.8509  0.8509  0.4421  0.4421  0.2956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46149.63321817
  -Hartree energ DENC   =    -78108.90308345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.50789236
  PAW double counting   =     82556.07490624   -82159.52691141
  entropy T*S    EENTRO =         0.13790369
  eigenvalues    EBANDS =     -5242.16741438
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.52631779 eV

  energy without entropy =     -846.66422148  energy(sigma->0) =     -846.57228568


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




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



 eigenvalue-minimisations  :  3138
 total energy-change (2. order) : 0.1006055E-02  (-0.6485890E-03)
 number of electron     560.0000374 magnetization 
 augmentation part       41.6648275 magnetization 

 Broyden mixing:
  rms(total) = 0.18644E-01    rms(broyden)= 0.18540E-01
  rms(prec ) = 0.27385E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0841
  2.5862  1.7416  1.4847  1.4847  1.0237  0.9672  0.9672  0.4717  0.4717  0.4317
  0.2949

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46149.63321817
  -Hartree energ DENC   =    -78123.79880043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.60455218
  PAW double counting   =     82426.41706832   -82029.83682113
  entropy T*S    EENTRO =         0.14230439
  eigenvalues    EBANDS =     -5227.40400422
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.52531173 eV

  energy without entropy =     -846.66761612  energy(sigma->0) =     -846.57274653


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




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



 eigenvalue-minimisations  :  3246
 total energy-change (2. order) :-0.2313660E-02  (-0.1802268E-02)
 number of electron     560.0000375 magnetization 
 augmentation part       41.6642614 magnetization 

 Broyden mixing:
  rms(total) = 0.37979E-01    rms(broyden)= 0.37759E-01
  rms(prec ) = 0.49695E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0887
  2.6526  2.6526  1.3620  1.3620  1.0668  1.0668  0.7455  0.7455  0.4246  0.4246
  0.2917  0.2693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46149.63321817
  -Hartree energ DENC   =    -78127.37847805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.61410894
  PAW double counting   =     82442.19865353   -82045.61836853
  entropy T*S    EENTRO =         0.14113777
  eigenvalues    EBANDS =     -5223.83506821
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.52762539 eV

  energy without entropy =     -846.66876316  energy(sigma->0) =     -846.57467132


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




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



 eigenvalue-minimisations  :  3138
 total energy-change (2. order) : 0.6310965E-03  (-0.1293914E-02)
 number of electron     560.0000374 magnetization 
 augmentation part       41.6634449 magnetization 

 Broyden mixing:
  rms(total) = 0.19652E-01    rms(broyden)= 0.19295E-01
  rms(prec ) = 0.25855E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0690
  2.5745  2.5745  1.6102  1.6102  1.0526  1.0526  0.7574  0.7574  0.5256  0.4429
  0.4429  0.2951  0.2014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46149.63321817
  -Hartree energ DENC   =    -78136.27548150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.65774411
  PAW double counting   =     82358.10316866   -81961.50412524
  entropy T*S    EENTRO =         0.14498624
  eigenvalues    EBANDS =     -5215.00367574
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.52699430 eV

  energy without entropy =     -846.67198054  energy(sigma->0) =     -846.57532304


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




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



 eigenvalue-minimisations  :  3075
 total energy-change (2. order) :-0.1337312E-02  (-0.3860213E-03)
 number of electron     560.0000374 magnetization 
 augmentation part       41.6628415 magnetization 

 Broyden mixing:
  rms(total) = 0.10767E-01    rms(broyden)= 0.10648E-01
  rms(prec ) = 0.15540E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0869
  2.7104  2.4893  1.7392  1.7392  1.0545  1.0545  0.9244  0.9244  0.6125  0.6125
  0.4303  0.4303  0.2954  0.1994

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46149.63321817
  -Hartree energ DENC   =    -78140.75537178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.66831683
  PAW double counting   =     82386.57793403   -81989.97979550
  entropy T*S    EENTRO =         0.14467443
  eigenvalues    EBANDS =     -5210.53447877
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.52833161 eV

  energy without entropy =     -846.67300604  energy(sigma->0) =     -846.57655642


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




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



 eigenvalue-minimisations  :  3039
 total energy-change (2. order) :-0.3009115E-02  (-0.2175441E-03)
 number of electron     560.0000374 magnetization 
 augmentation part       41.6629379 magnetization 

 Broyden mixing:
  rms(total) = 0.10356E-01    rms(broyden)= 0.10323E-01
  rms(prec ) = 0.13327E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1174
  3.3102  2.5413  1.6904  1.4562  1.4562  1.0806  0.9464  0.8451  0.8451  0.7045
  0.5120  0.4387  0.4387  0.2953  0.2003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46149.63321817
  -Hartree energ DENC   =    -78148.23704896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.68769921
  PAW double counting   =     82400.33100279   -82003.72861063
  entropy T*S    EENTRO =         0.14625463
  eigenvalues    EBANDS =     -5203.08102694
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.53134072 eV

  energy without entropy =     -846.67759536  energy(sigma->0) =     -846.58009227


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.2668821E-02  (-0.1499621E-03)
 number of electron     560.0000374 magnetization 
 augmentation part       41.6638712 magnetization 

 Broyden mixing:
  rms(total) = 0.74581E-02    rms(broyden)= 0.73631E-02
  rms(prec ) = 0.10329E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1998
  4.1755  2.5463  2.1624  1.6373  1.6373  1.0377  1.0377  0.8147  0.8147  0.8329
  0.5702  0.5702  0.4322  0.4322  0.2953  0.2004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46149.63321817
  -Hartree energ DENC   =    -78153.57874093
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.69892733
  PAW double counting   =     82394.61718909   -81998.00971871
  entropy T*S    EENTRO =         0.14726358
  eigenvalues    EBANDS =     -5197.75931907
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.53400954 eV

  energy without entropy =     -846.68127312  energy(sigma->0) =     -846.58309740


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




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



 eigenvalue-minimisations  :  3084
 total energy-change (2. order) :-0.2445869E-02  (-0.6241712E-04)
 number of electron     560.0000374 magnetization 
 augmentation part       41.6636615 magnetization 

 Broyden mixing:
  rms(total) = 0.91778E-02    rms(broyden)= 0.91619E-02
  rms(prec ) = 0.12232E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2120
  4.5935  2.4931  2.4931  1.6073  1.6073  1.0384  1.0384  0.7658  0.7658  0.8358
  0.7477  0.7477  0.5044  0.4350  0.4350  0.2953  0.2003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46149.63321817
  -Hartree energ DENC   =    -78157.52126561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.70767826
  PAW double counting   =     82409.27660703   -82012.67088122
  entropy T*S    EENTRO =         0.14723642
  eigenvalues    EBANDS =     -5193.82621947
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.53645541 eV

  energy without entropy =     -846.68369184  energy(sigma->0) =     -846.58553422


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




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



 eigenvalue-minimisations  :  3300
 total energy-change (2. order) :-0.7379910E-03  (-0.2498415E-04)
 number of electron     560.0000374 magnetization 
 augmentation part       41.6634052 magnetization 

 Broyden mixing:
  rms(total) = 0.25541E-02    rms(broyden)= 0.24827E-02
  rms(prec ) = 0.34504E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2666
  5.3480  2.7311  2.3970  1.6193  1.6193  1.1414  1.1414  1.0968  0.7908  0.7908
  0.7825  0.7825  0.6700  0.5227  0.4348  0.4348  0.2953  0.2003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46149.63321817
  -Hartree energ DENC   =    -78159.00456265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.71075399
  PAW double counting   =     82419.74309349   -82023.13930185
  entropy T*S    EENTRO =         0.14712046
  eigenvalues    EBANDS =     -5192.34468602
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.53719340 eV

  energy without entropy =     -846.68431387  energy(sigma->0) =     -846.58623356


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




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



 eigenvalue-minimisations  :  3003
 total energy-change (2. order) :-0.8057609E-03  (-0.1337970E-04)
 number of electron     560.0000374 magnetization 
 augmentation part       41.6628667 magnetization 

 Broyden mixing:
  rms(total) = 0.20567E-02    rms(broyden)= 0.20193E-02
  rms(prec ) = 0.24351E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2883
  5.9342  2.6911  2.3740  1.5228  1.5228  1.5705  1.0746  1.0746  0.9485  0.9485
  0.7910  0.7910  0.6749  0.6749  0.5193  0.4348  0.4348  0.2953  0.2003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46149.63321817
  -Hartree energ DENC   =    -78160.23384030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.71334000
  PAW double counting   =     82423.41590698   -82026.81394456
  entropy T*S    EENTRO =         0.14693306
  eigenvalues    EBANDS =     -5191.11678352
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.53799917 eV

  energy without entropy =     -846.68493223  energy(sigma->0) =     -846.58697685


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




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



 eigenvalue-minimisations  :  2139
 total energy-change (2. order) :-0.3299311E-03  (-0.3412025E-05)
 number of electron     560.0000374 magnetization 
 augmentation part       41.6629411 magnetization 

 Broyden mixing:
  rms(total) = 0.11025E-02    rms(broyden)= 0.10990E-02
  rms(prec ) = 0.14332E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3464
  6.5416  2.6927  2.2734  2.2734  1.5907  1.5907  1.1317  1.1317  0.9878  0.9538
  0.9538  0.7964  0.7964  0.6646  0.6646  0.5185  0.4348  0.4348  0.2953  0.2003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46149.63321817
  -Hartree energ DENC   =    -78160.70960643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.71344931
  PAW double counting   =     82423.51911954   -82026.91710808
  entropy T*S    EENTRO =         0.14690234
  eigenvalues    EBANDS =     -5190.64147495
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.53832910 eV

  energy without entropy =     -846.68523144  energy(sigma->0) =     -846.58729654


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




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



 eigenvalue-minimisations  :  2121
 total energy-change (2. order) :-0.2962622E-03  (-0.2687686E-05)
 number of electron     560.0000374 magnetization 
 augmentation part       41.6629919 magnetization 

 Broyden mixing:
  rms(total) = 0.94889E-03    rms(broyden)= 0.93935E-03
  rms(prec ) = 0.12877E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3897
  7.1608  3.0667  2.4754  2.3823  1.4863  1.4863  1.5005  1.0977  1.0977  0.9118
  0.9118  0.7857  0.7857  0.7378  0.7378  0.6725  0.5211  0.4348  0.4348  0.2953
  0.2003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46149.63321817
  -Hartree energ DENC   =    -78161.07343869
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.71276111
  PAW double counting   =     82423.36581593   -82026.76406575
  entropy T*S    EENTRO =         0.14679209
  eigenvalues    EBANDS =     -5190.27687921
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.53862536 eV

  energy without entropy =     -846.68541745  energy(sigma->0) =     -846.58755605


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




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



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.1048598E-03  (-0.1116676E-05)
 number of electron     560.0000374 magnetization 
 augmentation part       41.6630247 magnetization 

 Broyden mixing:
  rms(total) = 0.63352E-03    rms(broyden)= 0.63296E-03
  rms(prec ) = 0.85616E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3867
  7.3247  2.6947  2.6947  2.6812  1.6633  1.4404  1.4404  1.0521  1.0521  1.0533
  1.0533  0.7913  0.7913  0.8067  0.8067  0.6392  0.6392  0.5189  0.4348  0.4348
  0.2953  0.2003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46149.63321817
  -Hartree energ DENC   =    -78161.20227100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.71255716
  PAW double counting   =     82423.83064859   -82027.22919648
  entropy T*S    EENTRO =         0.14674738
  eigenvalues    EBANDS =     -5190.14760503
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.53873022 eV

  energy without entropy =     -846.68547760  energy(sigma->0) =     -846.58764601


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




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



 eigenvalue-minimisations  :  2004
 total energy-change (2. order) :-0.2446687E-04  (-0.5054925E-06)
 number of electron     560.0000374 magnetization 
 augmentation part       41.6630208 magnetization 

 Broyden mixing:
  rms(total) = 0.34456E-03    rms(broyden)= 0.33872E-03
  rms(prec ) = 0.40136E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4052
  7.4789  3.2063  2.3544  2.3544  2.3640  1.4857  1.4857  1.0779  1.0779  1.1040
  1.0082  0.7872  0.7872  0.8868  0.8868  0.7082  0.7082  0.6726  0.5203  0.4348
  0.4348  0.2953  0.2003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46149.63321817
  -Hartree energ DENC   =    -78161.22118964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.71301277
  PAW double counting   =     82423.15796581   -82026.55637662
  entropy T*S    EENTRO =         0.14675884
  eigenvalues    EBANDS =     -5190.12931500
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.53875469 eV

  energy without entropy =     -846.68551352  energy(sigma->0) =     -846.58767430


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




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



 eigenvalue-minimisations  :  1959
 total energy-change (2. order) :-0.2793266E-04  (-0.3214269E-06)
 number of electron     560.0000374 magnetization 
 augmentation part       41.6629938 magnetization 

 Broyden mixing:
  rms(total) = 0.39095E-03    rms(broyden)= 0.39054E-03
  rms(prec ) = 0.46549E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4493
  7.8436  3.8023  2.6225  2.3794  2.3794  1.5363  1.5363  1.0667  1.0667  1.1238
  1.1238  0.7893  0.7893  0.9174  0.9174  0.8295  0.8295  0.6727  0.6727  0.5199
  0.4348  0.4348  0.2953  0.2003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46149.63321817
  -Hartree energ DENC   =    -78161.21478865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.71296201
  PAW double counting   =     82423.52784894   -82026.92645624
  entropy T*S    EENTRO =         0.14670496
  eigenvalues    EBANDS =     -5190.13544279
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.53878262 eV

  energy without entropy =     -846.68548757  energy(sigma->0) =     -846.58768427


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




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



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.1144079E-04  (-0.1533105E-06)
 number of electron     560.0000374 magnetization 
 augmentation part       41.6629854 magnetization 

 Broyden mixing:
  rms(total) = 0.20802E-03    rms(broyden)= 0.20696E-03
  rms(prec ) = 0.22927E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4492
  7.8780  3.9554  2.6475  2.4123  2.4123  1.4519  1.4519  1.2751  1.2751  1.1699
  1.1699  0.7881  0.7881  0.8966  0.8966  0.9692  0.7788  0.7788  0.6743  0.6743
  0.5199  0.4348  0.4348  0.2953  0.2003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46149.63321817
  -Hartree energ DENC   =    -78161.22009999
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.71303980
  PAW double counting   =     82423.62834768   -82027.02696630
  entropy T*S    EENTRO =         0.14668195
  eigenvalues    EBANDS =     -5190.13018637
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.53879406 eV

  energy without entropy =     -846.68547601  energy(sigma->0) =     -846.58768804


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




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



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.3389934E-05  (-0.1124077E-06)
 number of electron     560.0000374 magnetization 
 augmentation part       41.6629854 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46149.63321817
  -Hartree energ DENC   =    -78161.21498164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.71295064
  PAW double counting   =     82423.24259588   -82026.64113095
  entropy T*S    EENTRO =         0.14666789
  eigenvalues    EBANDS =     -5190.13528844
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.53879745 eV

  energy without entropy =     -846.68546534  energy(sigma->0) =     -846.58768675


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




 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 -90.0889       2 -90.1048       3 -90.1479       4 -89.9166       5 -89.9744
       6 -90.1012       7 -90.3032       8 -90.0425       9 -90.0615      10 -89.6345
      11 -89.9160      12 -90.2248      13 -90.0990      14 -90.0216      15 -90.2120
      16 -90.0662      17 -90.9589      18 -89.9205      19 -90.1776      20 -90.0704
      21 -90.2566      22 -90.0098      23 -89.9948      24 -90.5733      25 -89.9212
      26 -90.3298      27 -90.0815      28 -91.0566      29 -90.6682      30 -90.4314
      31 -90.1700      32 -75.4704      33 -76.0877      34 -75.9804      35 -76.0222
      36 -76.4655      37 -75.9338      38 -75.9761      39 -75.6853      40 -75.9824
      41 -76.1071      42 -76.0038      43 -75.7293      44 -75.9646      45 -76.2532
      46 -75.9398      47 -76.5081      48 -75.4531      49 -75.9382      50 -75.9362
      51 -75.8643      52 -76.4519      53 -76.0512      54 -75.9925      55 -76.0996
      56 -75.9900      57 -76.0822      58 -75.9999      59 -76.1419      60 -75.9363
      61 -75.9073      62 -76.3624      63 -75.4593      64 -76.2505      65 -75.9432
      66 -76.7059      67 -76.4987      68 -76.1952      69 -75.9451      70 -76.3984
      71 -76.0030      72 -76.1914      73 -75.9964      74 -76.3494      75 -76.0077
      76 -76.5020      77 -76.0564      78 -76.1666      79 -75.4575      80 -75.8774
      81 -75.9254      82 -76.3716      83 -76.5029      84 -75.9844      85 -75.9732
      86 -76.7375      87 -76.0128      88 -76.3308      89 -76.0088      90 -76.2347
      91 -75.9464      92 -76.1011      93 -75.9584      94 -75.7999      95 -76.3132
      96 -76.1817      97 -76.1277      98 -76.1450      99 -75.7137     100 -75.8580
     101 -75.8390     102 -38.9506     103 -40.6967     104 -38.9637     105 -40.6750
     106 -38.9329     107 -40.7243     108 -38.9512     109 -40.7293     110 -40.1779
     111 -40.2172     112 -40.3780     113 -39.9898     114 -39.7638     115 -40.2862
     116 -40.2747     117 -39.9097
 
 
 
 E-fermi :  -2.3009     XC(G=0):  -6.1313     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1994      2.00000
      2     -21.6765      2.00000
      3     -21.6094      2.00000
      4     -21.5176      2.00000
      5     -21.5041      2.00000
      6     -21.3858      2.00000
      7     -21.3682      2.00000
      8     -21.3421      2.00000
      9     -21.3121      2.00000
     10     -21.2836      2.00000
     11     -21.2651      2.00000
     12     -21.2470      2.00000
     13     -21.1809      2.00000
     14     -21.1049      2.00000
     15     -21.0035      2.00000
     16     -20.9655      2.00000
     17     -20.9130      2.00000
     18     -20.9033      2.00000
     19     -20.8095      2.00000
     20     -20.7942      2.00000
     21     -20.7659      2.00000
     22     -20.7595      2.00000
     23     -20.7448      2.00000
     24     -20.6866      2.00000
     25     -20.5697      2.00000
     26     -20.5124      2.00000
     27     -20.4432      2.00000
     28     -20.3973      2.00000
     29     -20.3382      2.00000
     30     -20.3169      2.00000
     31     -20.3045      2.00000
     32     -20.2715      2.00000
     33     -20.2343      2.00000
     34     -20.1652      2.00000
     35     -20.1414      2.00000
     36     -20.1125      2.00000
     37     -20.1017      2.00000
     38     -20.0844      2.00000
     39     -20.0492      2.00000
     40     -20.0410      2.00000
     41     -20.0191      2.00000
     42     -19.9356      2.00000
     43     -19.9212      2.00000
     44     -19.9106      2.00000
     45     -19.8651      2.00000
     46     -19.8392      2.00000
     47     -19.8238      2.00000
     48     -19.8167      2.00000
     49     -19.7845      2.00000
     50     -19.7354      2.00000
     51     -19.7261      2.00000
     52     -19.7188      2.00000
     53     -19.6986      2.00000
     54     -19.6840      2.00000
     55     -19.6810      2.00000
     56     -19.6634      2.00000
     57     -19.6602      2.00000
     58     -19.6498      2.00000
     59     -19.6323      2.00000
     60     -19.6318      2.00000
     61     -19.6220      2.00000
     62     -19.6142      2.00000
     63     -19.6103      2.00000
     64     -19.5921      2.00000
     65     -19.5782      2.00000
     66     -19.5638      2.00000
     67     -19.5536      2.00000
     68     -19.5448      2.00000
     69     -19.5417      2.00000
     70     -19.4189      2.00000
     71     -11.5249      2.00000
     72     -11.0920      2.00000
     73     -11.0148      2.00000
     74     -10.7671      2.00000
     75     -10.7580      2.00000
     76     -10.7172      2.00000
     77     -10.6904      2.00000
     78     -10.6524      2.00000
     79     -10.6179      2.00000
     80     -10.4839      2.00000
     81     -10.3263      2.00000
     82      -9.9622      2.00000
     83      -9.9469      2.00000
     84      -9.8836      2.00000
     85      -9.7846      2.00000
     86      -9.7718      2.00000
     87      -9.7401      2.00000
     88      -9.6800      2.00000
     89      -9.6674      2.00000
     90      -9.5799      2.00000
     91      -9.5531      2.00000
     92      -9.2469      2.00000
     93      -9.0043      2.00000
     94      -8.8954      2.00000
     95      -8.8652      2.00000
     96      -8.7917      2.00000
     97      -8.7364      2.00000
     98      -8.7183      2.00000
     99      -8.6120      2.00000
    100      -8.5621      2.00000
    101      -8.5280      2.00000
    102      -8.4923      2.00000
    103      -8.4072      2.00000
    104      -8.3825      2.00000
    105      -8.2940      2.00000
    106      -8.2320      2.00000
    107      -8.1512      2.00000
    108      -8.1322      2.00000
    109      -8.0385      2.00000
    110      -8.0152      2.00000
    111      -8.0091      2.00000
    112      -7.9830      2.00000
    113      -7.8982      2.00000
    114      -7.8758      2.00000
    115      -7.8716      2.00000
    116      -7.8272      2.00000
    117      -7.8117      2.00000
    118      -7.7952      2.00000
    119      -7.7414      2.00000
    120      -7.7113      2.00000
    121      -7.6904      2.00000
    122      -7.6423      2.00000
    123      -7.6360      2.00000
    124      -7.5972      2.00000
    125      -7.5669      2.00000
    126      -7.5258      2.00000
    127      -7.5092      2.00000
    128      -7.4729      2.00000
    129      -7.4690      2.00000
    130      -7.4399      2.00000
    131      -7.4059      2.00000
    132      -7.3900      2.00000
    133      -7.3459      2.00000
    134      -7.3281      2.00000
    135      -7.3242      2.00000
    136      -7.2376      2.00000
    137      -7.1864      2.00000
    138      -7.1719      2.00000
    139      -6.9551      2.00000
    140      -6.8464      2.00000
    141      -6.7266      2.00000
    142      -6.3572      2.00000
    143      -6.0763      2.00000
    144      -5.8170      2.00000
    145      -5.7347      2.00000
    146      -5.6625      2.00000
    147      -5.6568      2.00000
    148      -5.5919      2.00000
    149      -5.4972      2.00000
    150      -5.4623      2.00000
    151      -5.4199      2.00000
    152      -5.3994      2.00000
    153      -5.3792      2.00000
    154      -5.3442      2.00000
    155      -5.3273      2.00000
    156      -5.2865      2.00000
    157      -5.2653      2.00000
    158      -5.2599      2.00000
    159      -5.2375      2.00000
    160      -5.2145      2.00000
    161      -5.1918      2.00000
    162      -5.1463      2.00000
    163      -5.1287      2.00000
    164      -5.1179      2.00000
    165      -5.1008      2.00000
    166      -5.0786      2.00000
    167      -5.0391      2.00000
    168      -4.9857      2.00000
    169      -4.9527      2.00000
    170      -4.9318      2.00000
    171      -4.9006      2.00000
    172      -4.8823      2.00000
    173      -4.8808      2.00000
    174      -4.8366      2.00000
    175      -4.8176      2.00000
    176      -4.8036      2.00000
    177      -4.7755      2.00000
    178      -4.7496      2.00000
    179      -4.7043      2.00000
    180      -4.6995      2.00000
    181      -4.6629      2.00000
    182      -4.6400      2.00000
    183      -4.6299      2.00000
    184      -4.6163      2.00000
    185      -4.5768      2.00000
    186      -4.5568      2.00000
    187      -4.5384      2.00000
    188      -4.5316      2.00000
    189      -4.5289      2.00000
    190      -4.5091      2.00000
    191      -4.4875      2.00000
    192      -4.4431      2.00000
    193      -4.4259      2.00000
    194      -4.4033      2.00000
    195      -4.4026      2.00000
    196      -4.3908      2.00000
    197      -4.3528      2.00000
    198      -4.3379      2.00000
    199      -4.3210      2.00000
    200      -4.2740      2.00000
    201      -4.2486      2.00000
    202      -4.2059      2.00000
    203      -4.1746      2.00000
    204      -4.1539      2.00000
    205      -4.1389      2.00000
    206      -4.1218      2.00000
    207      -4.1060      2.00000
    208      -4.0748      2.00000
    209      -4.0598      2.00000
    210      -4.0417      2.00000
    211      -4.0304      2.00000
    212      -4.0138      2.00000
    213      -3.9736      2.00000
    214      -3.8979      2.00000
    215      -3.8816      2.00000
    216      -3.8593      2.00000
    217      -3.8332      2.00000
    218      -3.8037      2.00000
    219      -3.7771      2.00000
    220      -3.7647      2.00000
    221      -3.7543      2.00000
    222      -3.7327      2.00000
    223      -3.7201      2.00000
    224      -3.6842      2.00000
    225      -3.6542      2.00000
    226      -3.6198      2.00000
    227      -3.6061      2.00000
    228      -3.5897      2.00000
    229      -3.5896      2.00000
    230      -3.5649      2.00000
    231      -3.5544      2.00000
    232      -3.5458      2.00000
    233      -3.5355      2.00000
    234      -3.4955      2.00000
    235      -3.4755      2.00000
    236      -3.4175      2.00000
    237      -3.4087      2.00000
    238      -3.3977      2.00000
    239      -3.3758      2.00000
    240      -3.3615      2.00000
    241      -3.3552      2.00000
    242      -3.3150      2.00000
    243      -3.2905      2.00000
    244      -3.2704      2.00000
    245      -3.2398      2.00000
    246      -3.2120      2.00000
    247      -3.1901      2.00000
    248      -3.1646      2.00000
    249      -3.1523      2.00000
    250      -3.1464      2.00000
    251      -3.1169      2.00000
    252      -3.0903      2.00000
    253      -3.0731      2.00000
    254      -3.0510      2.00000
    255      -3.0170      2.00001
    256      -2.9995      2.00001
    257      -2.9913      2.00001
    258      -2.9574      2.00004
    259      -2.9534      2.00004
    260      -2.9373      2.00007
    261      -2.9256      2.00009
    262      -2.9043      2.00017
    263      -2.8785      2.00034
    264      -2.8621      2.00053
    265      -2.8463      2.00079
    266      -2.8289      2.00121
    267      -2.7562      2.00592
    268      -2.7421      2.00776
    269      -2.6938      2.01790
    270      -2.6668      2.02663
    271      -2.6534      2.03181
    272      -2.6012      2.05516
    273      -2.5461      2.07092
    274      -2.5382      2.07045
    275      -2.4982      2.04737
    276      -2.4869      2.03258
    277      -2.4524      1.95678
    278      -2.4270      1.86641
    279      -2.4016      1.74450
    280      -2.3911      1.68427
    281       2.6899     -0.00000
    282       3.1127      0.00000
    283       3.6636      0.00000
    284       4.0461      0.00000
    285       4.3694      0.00000
    286       4.3862      0.00000
    287       4.4540      0.00000
    288       4.5839      0.00000
    289       4.6568      0.00000
    290       4.8386      0.00000
    291       4.9892      0.00000
    292       5.0684      0.00000
    293       5.1035      0.00000
    294       5.2400      0.00000
    295       5.2977      0.00000
    296       5.3433      0.00000
    297       5.3931      0.00000
    298       5.4543      0.00000
    299       5.4998      0.00000
    300       5.5524      0.00000
    301       5.5729      0.00000
    302       5.7367      0.00000
    303       5.7680      0.00000
    304       5.8254      0.00000
    305       5.8629      0.00000
    306       5.9464      0.00000
    307       6.0120      0.00000
    308       6.1315      0.00000
    309       6.1491      0.00000
    310       6.2220      0.00000
    311       6.2449      0.00000
    312       6.2811      0.00000
    313       6.3272      0.00000
    314       6.3748      0.00000
    315       6.4186      0.00000
    316       6.4369      0.00000
    317       6.4657      0.00000
    318       6.4916      0.00000
    319       6.5423      0.00000
    320       6.5736      0.00000
    321       6.6149      0.00000
    322       6.6183      0.00000
    323       6.6459      0.00000
    324       6.7046      0.00000
    325       6.7286      0.00000
    326       6.7772      0.00000
    327       6.7965      0.00000
    328       6.8223      0.00000
    329       6.8616      0.00000
    330       6.8868      0.00000
    331       6.9175      0.00000
    332       6.9440      0.00000
    333       6.9590      0.00000
    334       7.0016      0.00000
    335       7.0239      0.00000
    336       7.0728      0.00000
    337       7.1071      0.00000
    338       7.1237      0.00000
    339       7.1459      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1815      2.00000
      2     -21.7043      2.00000
      3     -21.5819      2.00000
      4     -21.5242      2.00000
      5     -21.4633      2.00000
      6     -21.4486      2.00000
      7     -21.4090      2.00000
      8     -21.3428      2.00000
      9     -21.2779      2.00000
     10     -21.2533      2.00000
     11     -21.2279      2.00000
     12     -21.1859      2.00000
     13     -21.1489      2.00000
     14     -21.1304      2.00000
     15     -21.1167      2.00000
     16     -21.0884      2.00000
     17     -21.0253      2.00000
     18     -20.9748      2.00000
     19     -20.7821      2.00000
     20     -20.7671      2.00000
     21     -20.7337      2.00000
     22     -20.7142      2.00000
     23     -20.6593      2.00000
     24     -20.6186      2.00000
     25     -20.4932      2.00000
     26     -20.4741      2.00000
     27     -20.4442      2.00000
     28     -20.4220      2.00000
     29     -20.4099      2.00000
     30     -20.3620      2.00000
     31     -20.2621      2.00000
     32     -20.2290      2.00000
     33     -20.1705      2.00000
     34     -20.1595      2.00000
     35     -20.1472      2.00000
     36     -20.1329      2.00000
     37     -20.1283      2.00000
     38     -20.0536      2.00000
     39     -20.0495      2.00000
     40     -20.0314      2.00000
     41     -19.9830      2.00000
     42     -19.9397      2.00000
     43     -19.9011      2.00000
     44     -19.8830      2.00000
     45     -19.8769      2.00000
     46     -19.8490      2.00000
     47     -19.8230      2.00000
     48     -19.8201      2.00000
     49     -19.7762      2.00000
     50     -19.7712      2.00000
     51     -19.7508      2.00000
     52     -19.7165      2.00000
     53     -19.7041      2.00000
     54     -19.6974      2.00000
     55     -19.6871      2.00000
     56     -19.6792      2.00000
     57     -19.6591      2.00000
     58     -19.6521      2.00000
     59     -19.6420      2.00000
     60     -19.6356      2.00000
     61     -19.6324      2.00000
     62     -19.6247      2.00000
     63     -19.6202      2.00000
     64     -19.6059      2.00000
     65     -19.5910      2.00000
     66     -19.5644      2.00000
     67     -19.5558      2.00000
     68     -19.5449      2.00000
     69     -19.5420      2.00000
     70     -19.4161      2.00000
     71     -11.2940      2.00000
     72     -11.2054      2.00000
     73     -10.9971      2.00000
     74     -10.9045      2.00000
     75     -10.8497      2.00000
     76     -10.6929      2.00000
     77     -10.5177      2.00000
     78     -10.4911      2.00000
     79     -10.4533      2.00000
     80     -10.4055      2.00000
     81     -10.3703      2.00000
     82     -10.3296      2.00000
     83     -10.3036      2.00000
     84     -10.1737      2.00000
     85      -9.8477      2.00000
     86      -9.7988      2.00000
     87      -9.7807      2.00000
     88      -9.6782      2.00000
     89      -9.3109      2.00000
     90      -9.1538      2.00000
     91      -9.1240      2.00000
     92      -9.0610      2.00000
     93      -9.0502      2.00000
     94      -9.0281      2.00000
     95      -8.9942      2.00000
     96      -8.9138      2.00000
     97      -8.8902      2.00000
     98      -8.7840      2.00000
     99      -8.7281      2.00000
    100      -8.6836      2.00000
    101      -8.5467      2.00000
    102      -8.4982      2.00000
    103      -8.4003      2.00000
    104      -8.3527      2.00000
    105      -8.2639      2.00000
    106      -8.2429      2.00000
    107      -8.1465      2.00000
    108      -8.0659      2.00000
    109      -8.0504      2.00000
    110      -8.0156      2.00000
    111      -8.0094      2.00000
    112      -8.0002      2.00000
    113      -7.9335      2.00000
    114      -7.8603      2.00000
    115      -7.8346      2.00000
    116      -7.8152      2.00000
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    118      -7.7641      2.00000
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    120      -7.6983      2.00000
    121      -7.6643      2.00000
    122      -7.5994      2.00000
    123      -7.5926      2.00000
    124      -7.5622      2.00000
    125      -7.5496      2.00000
    126      -7.5368      2.00000
    127      -7.5037      2.00000
    128      -7.4967      2.00000
    129      -7.4810      2.00000
    130      -7.4506      2.00000
    131      -7.4018      2.00000
    132      -7.3922      2.00000
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    134      -7.3469      2.00000
    135      -7.3303      2.00000
    136      -7.2864      2.00000
    137      -7.2404      2.00000
    138      -7.2185      2.00000
    139      -6.9109      2.00000
    140      -6.8374      2.00000
    141      -6.7099      2.00000
    142      -6.4065      2.00000
    143      -6.0163      2.00000
    144      -5.8384      2.00000
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    150      -5.4449      2.00000
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    154      -5.3502      2.00000
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    157      -5.2144      2.00000
    158      -5.2108      2.00000
    159      -5.1920      2.00000
    160      -5.1759      2.00000
    161      -5.1540      2.00000
    162      -5.1294      2.00000
    163      -5.1102      2.00000
    164      -5.0869      2.00000
    165      -5.0639      2.00000
    166      -5.0593      2.00000
    167      -5.0332      2.00000
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    176      -4.8357      2.00000
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    180      -4.7137      2.00000
    181      -4.6866      2.00000
    182      -4.6563      2.00000
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    184      -4.6030      2.00000
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    186      -4.5557      2.00000
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    190      -4.4649      2.00000
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    192      -4.4383      2.00000
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    194      -4.3961      2.00000
    195      -4.3906      2.00000
    196      -4.3626      2.00000
    197      -4.3210      2.00000
    198      -4.2802      2.00000
    199      -4.2676      2.00000
    200      -4.2623      2.00000
    201      -4.2419      2.00000
    202      -4.1954      2.00000
    203      -4.1754      2.00000
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    207      -4.0806      2.00000
    208      -4.0390      2.00000
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    211      -3.9887      2.00000
    212      -3.9601      2.00000
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    214      -3.9477      2.00000
    215      -3.9318      2.00000
    216      -3.9022      2.00000
    217      -3.8735      2.00000
    218      -3.8391      2.00000
    219      -3.7950      2.00000
    220      -3.7892      2.00000
    221      -3.7706      2.00000
    222      -3.7422      2.00000
    223      -3.7295      2.00000
    224      -3.7233      2.00000
    225      -3.7049      2.00000
    226      -3.6660      2.00000
    227      -3.6613      2.00000
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    229      -3.6067      2.00000
    230      -3.5960      2.00000
    231      -3.5690      2.00000
    232      -3.5628      2.00000
    233      -3.5432      2.00000
    234      -3.5052      2.00000
    235      -3.4924      2.00000
    236      -3.4589      2.00000
    237      -3.4339      2.00000
    238      -3.4159      2.00000
    239      -3.3902      2.00000
    240      -3.3808      2.00000
    241      -3.3401      2.00000
    242      -3.2759      2.00000
    243      -3.2432      2.00000
    244      -3.2390      2.00000
    245      -3.2276      2.00000
    246      -3.2094      2.00000
    247      -3.1675      2.00000
    248      -3.1581      2.00000
    249      -3.1473      2.00000
    250      -3.1438      2.00000
    251      -3.0993      2.00000
    252      -3.0667      2.00000
    253      -3.0564      2.00000
    254      -3.0395      2.00000
    255      -3.0113      2.00001
    256      -3.0023      2.00001
    257      -2.9688      2.00002
    258      -2.9574      2.00004
    259      -2.9322      2.00008
    260      -2.9232      2.00010
    261      -2.9125      2.00013
    262      -2.8942      2.00022
    263      -2.8663      2.00048
    264      -2.8454      2.00081
    265      -2.8195      2.00151
    266      -2.8076      2.00199
    267      -2.7680      2.00467
    268      -2.7166      2.01230
    269      -2.7072      2.01442
    270      -2.6944      2.01772
    271      -2.6163      2.04825
    272      -2.6018      2.05488
    273      -2.5761      2.06520
    274      -2.5357      2.07008
    275      -2.5147      2.06182
    276      -2.4929      2.04102
    277      -2.4859      2.03107
    278      -2.4625      1.98424
    279      -2.4424      1.92513
    280      -2.4110      1.79346
    281       2.9619     -0.00000
    282       3.5246      0.00000
    283       3.6117      0.00000
    284       3.7682      0.00000
    285       4.0571      0.00000
    286       4.2275      0.00000
    287       4.4708      0.00000
    288       4.6543      0.00000
    289       4.6982      0.00000
    290       4.7262      0.00000
    291       4.7862      0.00000
    292       4.8880      0.00000
    293       5.0389      0.00000
    294       5.1162      0.00000
    295       5.1824      0.00000
    296       5.2641      0.00000
    297       5.4587      0.00000
    298       5.5601      0.00000
    299       5.6332      0.00000
    300       5.6446      0.00000
    301       5.7568      0.00000
    302       5.7844      0.00000
    303       5.8346      0.00000
    304       5.8969      0.00000
    305       5.9464      0.00000
    306       6.0026      0.00000
    307       6.0311      0.00000
    308       6.1099      0.00000
    309       6.1738      0.00000
    310       6.2131      0.00000
    311       6.2229      0.00000
    312       6.2578      0.00000
    313       6.2973      0.00000
    314       6.3482      0.00000
    315       6.4315      0.00000
    316       6.4602      0.00000
    317       6.4853      0.00000
    318       6.5502      0.00000
    319       6.5776      0.00000
    320       6.6070      0.00000
    321       6.6667      0.00000
    322       6.6811      0.00000
    323       6.7119      0.00000
    324       6.7496      0.00000
    325       6.7776      0.00000
    326       6.7996      0.00000
    327       6.8281      0.00000
    328       6.8587      0.00000
    329       6.8671      0.00000
    330       6.9005      0.00000
    331       6.9255      0.00000
    332       6.9434      0.00000
    333       6.9704      0.00000
    334       6.9928      0.00000
    335       7.0263      0.00000
    336       7.0307      0.00000
    337       7.0653      0.00000
    338       7.1245      0.00000
    339       7.1499      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.1866      2.00000
      2     -21.6628      2.00000
      3     -21.5724      2.00000
      4     -21.5346      2.00000
      5     -21.5041      2.00000
      6     -21.4518      2.00000
      7     -21.4289      2.00000
      8     -21.2983      2.00000
      9     -21.2371      2.00000
     10     -21.2285      2.00000
     11     -21.2169      2.00000
     12     -21.2111      2.00000
     13     -21.1866      2.00000
     14     -21.1294      2.00000
     15     -21.1180      2.00000
     16     -21.1094      2.00000
     17     -21.1037      2.00000
     18     -20.9113      2.00000
     19     -20.8274      2.00000
     20     -20.7985      2.00000
     21     -20.7532      2.00000
     22     -20.6604      2.00000
     23     -20.6290      2.00000
     24     -20.5504      2.00000
     25     -20.5034      2.00000
     26     -20.4764      2.00000
     27     -20.4579      2.00000
     28     -20.4159      2.00000
     29     -20.3969      2.00000
     30     -20.3828      2.00000
     31     -20.2968      2.00000
     32     -20.2169      2.00000
     33     -20.1928      2.00000
     34     -20.1909      2.00000
     35     -20.1823      2.00000
     36     -20.1411      2.00000
     37     -20.1068      2.00000
     38     -20.0515      2.00000
     39     -20.0325      2.00000
     40     -20.0033      2.00000
     41     -19.9605      2.00000
     42     -19.9251      2.00000
     43     -19.9116      2.00000
     44     -19.8806      2.00000
     45     -19.8704      2.00000
     46     -19.8377      2.00000
     47     -19.8222      2.00000
     48     -19.8036      2.00000
     49     -19.7835      2.00000
     50     -19.7452      2.00000
     51     -19.7249      2.00000
     52     -19.7166      2.00000
     53     -19.7043      2.00000
     54     -19.6946      2.00000
     55     -19.6790      2.00000
     56     -19.6725      2.00000
     57     -19.6603      2.00000
     58     -19.6545      2.00000
     59     -19.6529      2.00000
     60     -19.6409      2.00000
     61     -19.6142      2.00000
     62     -19.6086      2.00000
     63     -19.6034      2.00000
     64     -19.6023      2.00000
     65     -19.5997      2.00000
     66     -19.5973      2.00000
     67     -19.5899      2.00000
     68     -19.5873      2.00000
     69     -19.5632      2.00000
     70     -19.4099      2.00000
     71     -11.3241      2.00000
     72     -11.2589      2.00000
     73     -11.0330      2.00000
     74     -10.9097      2.00000
     75     -10.7223      2.00000
     76     -10.6357      2.00000
     77     -10.5492      2.00000
     78     -10.4495      2.00000
     79     -10.4186      2.00000
     80     -10.3622      2.00000
     81     -10.3560      2.00000
     82     -10.3501      2.00000
     83     -10.3130      2.00000
     84     -10.2534      2.00000
     85      -9.9088      2.00000
     86      -9.8916      2.00000
     87      -9.7056      2.00000
     88      -9.6465      2.00000
     89      -9.2795      2.00000
     90      -9.1429      2.00000
     91      -9.1249      2.00000
     92      -9.0768      2.00000
     93      -9.0361      2.00000
     94      -9.0292      2.00000
     95      -8.9737      2.00000
     96      -8.9643      2.00000
     97      -8.9040      2.00000
     98      -8.7159      2.00000
     99      -8.6286      2.00000
    100      -8.4965      2.00000
    101      -8.4510      2.00000
    102      -8.4413      2.00000
    103      -8.4116      2.00000
    104      -8.3896      2.00000
    105      -8.3779      2.00000
    106      -8.2881      2.00000
    107      -8.2665      2.00000
    108      -8.2330      2.00000
    109      -8.2089      2.00000
    110      -8.0949      2.00000
    111      -8.0048      2.00000
    112      -7.9634      2.00000
    113      -7.9326      2.00000
    114      -7.8704      2.00000
    115      -7.8426      2.00000
    116      -7.8101      2.00000
    117      -7.7795      2.00000
    118      -7.7727      2.00000
    119      -7.7148      2.00000
    120      -7.6647      2.00000
    121      -7.6472      2.00000
    122      -7.6243      2.00000
    123      -7.5908      2.00000
    124      -7.5662      2.00000
    125      -7.5556      2.00000
    126      -7.5468      2.00000
    127      -7.5220      2.00000
    128      -7.5087      2.00000
    129      -7.4581      2.00000
    130      -7.4448      2.00000
    131      -7.4192      2.00000
    132      -7.4001      2.00000
    133      -7.3901      2.00000
    134      -7.3470      2.00000
    135      -7.2890      2.00000
    136      -7.2750      2.00000
    137      -7.2475      2.00000
    138      -7.1779      2.00000
    139      -6.9542      2.00000
    140      -6.8406      2.00000
    141      -6.7314      2.00000
    142      -6.3510      2.00000
    143      -6.0382      2.00000
    144      -5.8226      2.00000
    145      -5.6783      2.00000
    146      -5.6441      2.00000
    147      -5.5108      2.00000
    148      -5.4895      2.00000
    149      -5.4845      2.00000
    150      -5.4488      2.00000
    151      -5.4103      2.00000
    152      -5.4022      2.00000
    153      -5.3840      2.00000
    154      -5.3709      2.00000
    155      -5.3483      2.00000
    156      -5.3165      2.00000
    157      -5.3005      2.00000
    158      -5.2857      2.00000
    159      -5.2317      2.00000
    160      -5.2092      2.00000
    161      -5.1915      2.00000
    162      -5.1411      2.00000
    163      -5.1082      2.00000
    164      -5.0754      2.00000
    165      -5.0463      2.00000
    166      -5.0302      2.00000
    167      -5.0145      2.00000
    168      -4.9913      2.00000
    169      -4.9486      2.00000
    170      -4.9435      2.00000
    171      -4.9253      2.00000
    172      -4.9056      2.00000
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    174      -4.8852      2.00000
    175      -4.8242      2.00000
    176      -4.7930      2.00000
    177      -4.7732      2.00000
    178      -4.7443      2.00000
    179      -4.7349      2.00000
    180      -4.7061      2.00000
    181      -4.6821      2.00000
    182      -4.6653      2.00000
    183      -4.6405      2.00000
    184      -4.6315      2.00000
    185      -4.6002      2.00000
    186      -4.5966      2.00000
    187      -4.5900      2.00000
    188      -4.5562      2.00000
    189      -4.5361      2.00000
    190      -4.5175      2.00000
    191      -4.4873      2.00000
    192      -4.4507      2.00000
    193      -4.4282      2.00000
    194      -4.4013      2.00000
    195      -4.3889      2.00000
    196      -4.3668      2.00000
    197      -4.3352      2.00000
    198      -4.3191      2.00000
    199      -4.2811      2.00000
    200      -4.2634      2.00000
    201      -4.2111      2.00000
    202      -4.1884      2.00000
    203      -4.1463      2.00000
    204      -4.1258      2.00000
    205      -4.0997      2.00000
    206      -4.0819      2.00000
    207      -4.0717      2.00000
    208      -4.0498      2.00000
    209      -4.0372      2.00000
    210      -4.0175      2.00000
    211      -3.9976      2.00000
    212      -3.9672      2.00000
    213      -3.9443      2.00000
    214      -3.9249      2.00000
    215      -3.9120      2.00000
    216      -3.8982      2.00000
    217      -3.8539      2.00000
    218      -3.8474      2.00000
    219      -3.8236      2.00000
    220      -3.7973      2.00000
    221      -3.7862      2.00000
    222      -3.7453      2.00000
    223      -3.7420      2.00000
    224      -3.7170      2.00000
    225      -3.6734      2.00000
    226      -3.6602      2.00000
    227      -3.6586      2.00000
    228      -3.6191      2.00000
    229      -3.6080      2.00000
    230      -3.5866      2.00000
    231      -3.5439      2.00000
    232      -3.5415      2.00000
    233      -3.5112      2.00000
    234      -3.4977      2.00000
    235      -3.4470      2.00000
    236      -3.4351      2.00000
    237      -3.4195      2.00000
    238      -3.4091      2.00000
    239      -3.3452      2.00000
    240      -3.3333      2.00000
    241      -3.3075      2.00000
    242      -3.2754      2.00000
    243      -3.2577      2.00000
    244      -3.2386      2.00000
    245      -3.2054      2.00000
    246      -3.2018      2.00000
    247      -3.1860      2.00000
    248      -3.1816      2.00000
    249      -3.1449      2.00000
    250      -3.1355      2.00000
    251      -3.1285      2.00000
    252      -3.1062      2.00000
    253      -3.0917      2.00000
    254      -3.0478      2.00000
    255      -3.0436      2.00000
    256      -3.0303      2.00000
    257      -3.0016      2.00001
    258      -2.9765      2.00002
    259      -2.9619      2.00003
    260      -2.9458      2.00005
    261      -2.9070      2.00016
    262      -2.8919      2.00024
    263      -2.8634      2.00051
    264      -2.8457      2.00080
    265      -2.8396      2.00093
    266      -2.8020      2.00226
    267      -2.7859      2.00321
    268      -2.7352      2.00883
    269      -2.7267      2.01030
    270      -2.6854      2.02037
    271      -2.6283      2.04273
    272      -2.6009      2.05527
    273      -2.5944      2.05815
    274      -2.5395      2.07060
    275      -2.5093      2.05791
    276      -2.4988      2.04807
    277      -2.4467      1.93937
    278      -2.4265      1.86437
    279      -2.4234      1.85122
    280      -2.4148      1.81210
    281       3.1813      0.00000
    282       3.3688      0.00000
    283       3.5844      0.00000
    284       3.6086      0.00000
    285       4.1104      0.00000
    286       4.2223      0.00000
    287       4.3559      0.00000
    288       4.6183      0.00000
    289       4.6665      0.00000
    290       4.7111      0.00000
    291       4.8594      0.00000
    292       4.8925      0.00000
    293       5.1146      0.00000
    294       5.1255      0.00000
    295       5.2824      0.00000
    296       5.3417      0.00000
    297       5.5120      0.00000
    298       5.5713      0.00000
    299       5.6338      0.00000
    300       5.6553      0.00000
    301       5.7274      0.00000
    302       5.7301      0.00000
    303       5.7784      0.00000
    304       5.8463      0.00000
    305       5.9071      0.00000
    306       5.9531      0.00000
    307       6.0022      0.00000
    308       6.0863      0.00000
    309       6.1529      0.00000
    310       6.1782      0.00000
    311       6.2453      0.00000
    312       6.2724      0.00000
    313       6.3067      0.00000
    314       6.4150      0.00000
    315       6.4408      0.00000
    316       6.4832      0.00000
    317       6.5032      0.00000
    318       6.5236      0.00000
    319       6.5543      0.00000
    320       6.5715      0.00000
    321       6.6173      0.00000
    322       6.6779      0.00000
    323       6.6853      0.00000
    324       6.7236      0.00000
    325       6.7536      0.00000
    326       6.7870      0.00000
    327       6.8459      0.00000
    328       6.8799      0.00000
    329       6.9153      0.00000
    330       6.9238      0.00000
    331       6.9483      0.00000
    332       6.9726      0.00000
    333       7.0103      0.00000
    334       7.0217      0.00000
    335       7.0591      0.00000
    336       7.0952      0.00000
    337       7.1069      0.00000
    338       7.1469      0.00000
    339       7.1660      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.1701      2.00000
      2     -21.6674      2.00000
      3     -21.5612      2.00000
      4     -21.5068      2.00000
      5     -21.4625      2.00000
      6     -21.4288      2.00000
      7     -21.4024      2.00000
      8     -21.3782      2.00000
      9     -21.3722      2.00000
     10     -21.3365      2.00000
     11     -21.2795      2.00000
     12     -21.2218      2.00000
     13     -21.1683      2.00000
     14     -21.0929      2.00000
     15     -21.0843      2.00000
     16     -21.0423      2.00000
     17     -20.9551      2.00000
     18     -20.9102      2.00000
     19     -20.8921      2.00000
     20     -20.7975      2.00000
     21     -20.7571      2.00000
     22     -20.7370      2.00000
     23     -20.6556      2.00000
     24     -20.5704      2.00000
     25     -20.5302      2.00000
     26     -20.5051      2.00000
     27     -20.4340      2.00000
     28     -20.3946      2.00000
     29     -20.3308      2.00000
     30     -20.3031      2.00000
     31     -20.2692      2.00000
     32     -20.2128      2.00000
     33     -20.1983      2.00000
     34     -20.1515      2.00000
     35     -20.1119      2.00000
     36     -20.0783      2.00000
     37     -20.0603      2.00000
     38     -20.0180      2.00000
     39     -20.0137      2.00000
     40     -19.9968      2.00000
     41     -19.9892      2.00000
     42     -19.9861      2.00000
     43     -19.9442      2.00000
     44     -19.9207      2.00000
     45     -19.8672      2.00000
     46     -19.8630      2.00000
     47     -19.8260      2.00000
     48     -19.8108      2.00000
     49     -19.7841      2.00000
     50     -19.7740      2.00000
     51     -19.7444      2.00000
     52     -19.7119      2.00000
     53     -19.7020      2.00000
     54     -19.6979      2.00000
     55     -19.6812      2.00000
     56     -19.6756      2.00000
     57     -19.6654      2.00000
     58     -19.6629      2.00000
     59     -19.6446      2.00000
     60     -19.6411      2.00000
     61     -19.6338      2.00000
     62     -19.6226      2.00000
     63     -19.6165      2.00000
     64     -19.6078      2.00000
     65     -19.5984      2.00000
     66     -19.5927      2.00000
     67     -19.5920      2.00000
     68     -19.5869      2.00000
     69     -19.5793      2.00000
     70     -19.4058      2.00000
     71     -11.1583      2.00000
     72     -11.0171      2.00000
     73     -10.9549      2.00000
     74     -10.9252      2.00000
     75     -10.9001      2.00000
     76     -10.7381      2.00000
     77     -10.6912      2.00000
     78     -10.6315      2.00000
     79     -10.5756      2.00000
     80     -10.5519      2.00000
     81     -10.3489      2.00000
     82     -10.2085      2.00000
     83     -10.1891      2.00000
     84     -10.1599      2.00000
     85      -9.8170      2.00000
     86      -9.7758      2.00000
     87      -9.7318      2.00000
     88      -9.5806      2.00000
     89      -9.3716      2.00000
     90      -9.2906      2.00000
     91      -9.2318      2.00000
     92      -9.1229      2.00000
     93      -9.0268      2.00000
     94      -8.9540      2.00000
     95      -8.9203      2.00000
     96      -8.8204      2.00000
     97      -8.7427      2.00000
     98      -8.6206      2.00000
     99      -8.6148      2.00000
    100      -8.6004      2.00000
    101      -8.5591      2.00000
    102      -8.4513      2.00000
    103      -8.4400      2.00000
    104      -8.4118      2.00000
    105      -8.3865      2.00000
    106      -8.3205      2.00000
    107      -8.2895      2.00000
    108      -8.2858      2.00000
    109      -8.2528      2.00000
    110      -8.0805      2.00000
    111      -8.0017      2.00000
    112      -7.9711      2.00000
    113      -7.8978      2.00000
    114      -7.8922      2.00000
    115      -7.7640      2.00000
    116      -7.7477      2.00000
    117      -7.7412      2.00000
    118      -7.7254      2.00000
    119      -7.7080      2.00000
    120      -7.6809      2.00000
    121      -7.6488      2.00000
    122      -7.6341      2.00000
    123      -7.6099      2.00000
    124      -7.5902      2.00000
    125      -7.5440      2.00000
    126      -7.5275      2.00000
    127      -7.5185      2.00000
    128      -7.4987      2.00000
    129      -7.4802      2.00000
    130      -7.4591      2.00000
    131      -7.4480      2.00000
    132      -7.4078      2.00000
    133      -7.3817      2.00000
    134      -7.3613      2.00000
    135      -7.3196      2.00000
    136      -7.2935      2.00000
    137      -7.2716      2.00000
    138      -7.2060      2.00000
    139      -6.8932      2.00000
    140      -6.8388      2.00000
    141      -6.7260      2.00000
    142      -6.4076      2.00000
    143      -5.9949      2.00000
    144      -5.8302      2.00000
    145      -5.6788      2.00000
    146      -5.6228      2.00000
    147      -5.5553      2.00000
    148      -5.5442      2.00000
    149      -5.5335      2.00000
    150      -5.4485      2.00000
    151      -5.4322      2.00000
    152      -5.3702      2.00000
    153      -5.3669      2.00000
    154      -5.3263      2.00000
    155      -5.3056      2.00000
    156      -5.2793      2.00000
    157      -5.2626      2.00000
    158      -5.2314      2.00000
    159      -5.2082      2.00000
    160      -5.1883      2.00000
    161      -5.1628      2.00000
    162      -5.1302      2.00000
    163      -5.1123      2.00000
    164      -5.0874      2.00000
    165      -5.0783      2.00000
    166      -5.0504      2.00000
    167      -5.0422      2.00000
    168      -4.9983      2.00000
    169      -4.9925      2.00000
    170      -4.9579      2.00000
    171      -4.9532      2.00000
    172      -4.9195      2.00000
    173      -4.8798      2.00000
    174      -4.8576      2.00000
    175      -4.8293      2.00000
    176      -4.8115      2.00000
    177      -4.7557      2.00000
    178      -4.7510      2.00000
    179      -4.7397      2.00000
    180      -4.7115      2.00000
    181      -4.6842      2.00000
    182      -4.6680      2.00000
    183      -4.6602      2.00000
    184      -4.6428      2.00000
    185      -4.6348      2.00000
    186      -4.6080      2.00000
    187      -4.5852      2.00000
    188      -4.5739      2.00000
    189      -4.5350      2.00000
    190      -4.4950      2.00000
    191      -4.4880      2.00000
    192      -4.4625      2.00000
    193      -4.4178      2.00000
    194      -4.3984      2.00000
    195      -4.3774      2.00000
    196      -4.3201      2.00000
    197      -4.2941      2.00000
    198      -4.2809      2.00000
    199      -4.2505      2.00000
    200      -4.1925      2.00000
    201      -4.1906      2.00000
    202      -4.1549      2.00000
    203      -4.1303      2.00000
    204      -4.1234      2.00000
    205      -4.1067      2.00000
    206      -4.0862      2.00000
    207      -4.0699      2.00000
    208      -4.0445      2.00000
    209      -4.0376      2.00000
    210      -4.0013      2.00000
    211      -3.9944      2.00000
    212      -3.9705      2.00000
    213      -3.9240      2.00000
    214      -3.9113      2.00000
    215      -3.8888      2.00000
    216      -3.8700      2.00000
    217      -3.8616      2.00000
    218      -3.8481      2.00000
    219      -3.8078      2.00000
    220      -3.8033      2.00000
    221      -3.7711      2.00000
    222      -3.7565      2.00000
    223      -3.7410      2.00000
    224      -3.7293      2.00000
    225      -3.7233      2.00000
    226      -3.6863      2.00000
    227      -3.6672      2.00000
    228      -3.6612      2.00000
    229      -3.6552      2.00000
    230      -3.6407      2.00000
    231      -3.6187      2.00000
    232      -3.5676      2.00000
    233      -3.5626      2.00000
    234      -3.5100      2.00000
    235      -3.4741      2.00000
    236      -3.4577      2.00000
    237      -3.4372      2.00000
    238      -3.4158      2.00000
    239      -3.3841      2.00000
    240      -3.3465      2.00000
    241      -3.3159      2.00000
    242      -3.2970      2.00000
    243      -3.2727      2.00000
    244      -3.2704      2.00000
    245      -3.2485      2.00000
    246      -3.1849      2.00000
    247      -3.1609      2.00000
    248      -3.1591      2.00000
    249      -3.1394      2.00000
    250      -3.1191      2.00000
    251      -3.0707      2.00000
    252      -3.0558      2.00000
    253      -3.0384      2.00000
    254      -3.0208      2.00000
    255      -2.9892      2.00001
    256      -2.9711      2.00002
    257      -2.9660      2.00003
    258      -2.9515      2.00004
    259      -2.9335      2.00007
    260      -2.9319      2.00008
    261      -2.8963      2.00021
    262      -2.8862      2.00028
    263      -2.8813      2.00032
    264      -2.8596      2.00056
    265      -2.8402      2.00092
    266      -2.8193      2.00152
    267      -2.7859      2.00321
    268      -2.7411      2.00792
    269      -2.7127      2.01314
    270      -2.6909      2.01872
    271      -2.6432      2.03609
    272      -2.5705      2.06697
    273      -2.5627      2.06895
    274      -2.5382      2.07045
    275      -2.5270      2.06784
    276      -2.5127      2.06043
    277      -2.4912      2.03872
    278      -2.4823      2.02521
    279      -2.4682      1.99761
    280      -2.4414      1.92168
    281       3.3865      0.00000
    282       3.6071      0.00000
    283       3.9054      0.00000
    284       3.9819      0.00000
    285       4.0110      0.00000
    286       4.0464      0.00000
    287       4.1529      0.00000
    288       4.2330      0.00000
    289       4.5284      0.00000
    290       4.5915      0.00000
    291       4.7222      0.00000
    292       4.7494      0.00000
    293       4.8879      0.00000
    294       5.0452      0.00000
    295       5.2171      0.00000
    296       5.2713      0.00000
    297       5.3003      0.00000
    298       5.4041      0.00000
    299       5.4294      0.00000
    300       5.5567      0.00000
    301       5.6327      0.00000
    302       5.6954      0.00000
    303       5.8804      0.00000
    304       5.9990      0.00000
    305       6.0643      0.00000
    306       6.1364      0.00000
    307       6.1638      0.00000
    308       6.2215      0.00000
    309       6.2945      0.00000
    310       6.3143      0.00000
    311       6.3689      0.00000
    312       6.4152      0.00000
    313       6.4400      0.00000
    314       6.4676      0.00000
    315       6.4961      0.00000
    316       6.5567      0.00000
    317       6.5847      0.00000
    318       6.6404      0.00000
    319       6.6653      0.00000
    320       6.6722      0.00000
    321       6.7006      0.00000
    322       6.7594      0.00000
    323       6.7775      0.00000
    324       6.8142      0.00000
    325       6.8448      0.00000
    326       6.8738      0.00000
    327       6.8808      0.00000
    328       6.9064      0.00000
    329       6.9304      0.00000
    330       6.9478      0.00000
    331       6.9884      0.00000
    332       7.0068      0.00000
    333       7.0098      0.00000
    334       7.0258      0.00000
    335       7.0389      0.00000
    336       7.0743      0.00000
    337       7.1180      0.00000
    338       7.1251      0.00000
    339       7.1419      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 19.184  26.770  -0.002  -0.000  -0.001  -0.003  -0.000  -0.002
 26.770  37.361  -0.002  -0.000  -0.001  -0.004  -0.000  -0.002
 -0.002  -0.002   4.279  -0.000   0.000   7.981  -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   7.981  -0.000   0.000  14.894  -0.001   0.000
 -0.000  -0.000  -0.000   7.980  -0.000  -0.001  14.893  -0.001
 -0.002  -0.002   0.000  -0.000   7.980   0.000  -0.001  14.893
 total augmentation occupancy for first ion, spin component:           1
 13.350  -7.074   0.204   0.025   0.072  -0.083  -0.012  -0.031
 -7.074   3.878  -0.122  -0.017  -0.041   0.048   0.007   0.018
  0.204  -0.122   5.978   0.056  -0.115  -1.968  -0.015   0.044
  0.025  -0.017   0.056   6.434   0.021  -0.014  -2.144  -0.009
  0.072  -0.041  -0.115   0.021   5.967   0.044  -0.009  -1.960
 -0.083   0.048  -1.968  -0.014   0.044   0.668   0.005  -0.017
 -0.012   0.007  -0.015  -2.144  -0.009   0.005   0.735   0.003
 -0.031   0.018   0.044  -0.009  -1.960  -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   57543.12456 57709.47527-69103.15564    21.89063   290.96811  -214.29005
  Hartree 67681.05236 67430.50629-56950.29747    31.79143   287.81504  -104.23492
  E(xc)   -2611.12579 -2609.01055 -2610.82641     0.88638    -0.07234    -0.50913
  Local  ************************118160.27304   -28.23395  -581.96416   279.14261
  n-local  -802.69397  -794.25993  -778.36383    -8.98302    -1.36706    -1.89155
  augment   337.25830   330.57622   328.86583    -0.48074     0.34485     2.66957
  Kinetic 10564.15787 10457.03304 10427.41303    -9.53334     3.84847    40.51361
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -15.6715083    -25.6728252    -42.4942562      7.3373868     -0.4270812      1.4001435
  in kB      -11.2872728    -18.4906376    -30.6061326      5.2846915     -0.3076017      1.0084417
  external PRESSURE =     -20.1280143 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 0.736E+02   -.371E+01 -.967E+01 -.736E+02   -.429E+00 -.680E+00 -.131E-02   0.247E-03 -.984E-04 -.807E-03
   0.227E+01 0.762E+01 0.232E+03   -.240E+01 -.739E+01 -.231E+03   0.730E-01 -.279E+00 -.388E+00   0.326E-03 -.688E-04 -.899E-03
   0.382E+02 0.526E+02 -.455E+03   -.381E+02 -.539E+02 0.456E+03   -.866E-01 0.130E+01 -.131E+00   0.104E-03 -.139E-03 0.393E-03
   0.211E+01 -.923E+01 0.508E+03   -.246E+01 0.119E+02 -.510E+03   0.329E+00 -.270E+01 0.137E+01   0.181E-03 -.490E-04 -.598E-04
   0.144E+02 -.237E+01 -.757E+02   -.121E+02 0.301E+01 0.761E+02   -.247E+01 -.353E+00 -.867E+00   -.230E-03 -.151E-03 -.768E-03
   0.817E+01 0.252E+00 0.376E+03   -.796E+01 -.906E-01 -.376E+03   -.197E+00 -.155E+00 0.180E+00   0.830E-04 -.111E-03 -.370E-03
   -.123E+02 0.285E+01 -.223E+03   0.642E+01 -.558E+00 0.224E+03   0.586E+01 -.235E+01 -.113E+01   0.507E-03 -.568E-04 -.488E-03
   -.133E+00 0.700E+00 0.751E+02   0.143E+00 -.736E+00 -.751E+02   -.420E-01 -.944E-01 0.883E-01   0.249E-03 0.169E-03 -.886E-03
   -.299E+00 0.584E+01 0.228E+03   0.283E+00 -.546E+01 -.228E+03   0.383E-01 -.365E+00 -.292E+00   0.310E-03 0.872E-04 -.885E-03
   0.150E+02 -.515E+02 -.456E+03   -.161E+02 0.524E+02 0.457E+03   0.110E+01 -.992E+00 -.845E+00   0.160E-03 -.161E-04 0.615E-04
   0.295E+01 -.144E+02 0.510E+03   -.317E+01 0.170E+02 -.511E+03   0.243E+00 -.260E+01 0.153E+01   0.115E-03 0.287E-03 -.104E-03
   0.110E+02 0.328E+01 -.100E+03   -.103E+02 -.349E+01 0.997E+02   -.389E+00 0.135E+00 0.626E+00   -.123E-03 0.108E-03 -.532E-03
   0.664E+01 -.218E+01 0.374E+03   -.655E+01 0.216E+01 -.374E+03   -.971E-01 -.271E-01 0.257E+00   0.162E-03 0.143E-03 -.537E-03
   0.216E+01 0.129E+02 -.272E+03   -.102E+01 -.130E+02 0.273E+03   -.117E+01 0.216E+00 -.783E+00   0.260E-03 0.250E-03 -.609E-03
   -.328E+01 -.208E+01 0.811E+02   0.339E+01 0.156E+01 -.815E+02   -.607E-01 0.428E+00 0.230E+00   -.260E-03 -.699E-04 -.674E-03
   -.641E+01 0.630E+01 0.228E+03   0.642E+01 -.597E+01 -.228E+03   0.648E-01 -.325E+00 0.164E+00   -.335E-03 -.451E-04 -.710E-03
   -.456E+02 0.898E+02 -.482E+03   0.425E+02 -.862E+02 0.480E+03   0.296E+01 -.358E+01 0.219E+01   -.977E-04 -.403E-04 0.859E-04
   -.572E+01 -.442E+01 0.511E+03   0.527E+01 0.723E+01 -.513E+03   0.456E+00 -.280E+01 0.152E+01   -.206E-03 -.213E-03 0.322E-03
   0.282E+01 -.163E+02 -.665E+02   -.334E+01 0.175E+02 0.661E+02   0.303E+00 -.334E+00 0.866E-01   0.206E-03 -.610E-04 -.799E-03
   -.124E+01 0.596E+00 0.381E+03   0.128E+01 -.661E+00 -.381E+03   -.209E-01 0.697E-01 -.457E+00   -.684E-04 -.997E-04 -.593E-03
   -.679E+01 -.220E+02 -.223E+03   0.960E+01 0.219E+02 0.222E+03   -.278E+01 0.306E-01 0.150E+01   -.382E-03 -.153E-03 -.172E-03
   -.283E+01 -.807E+01 0.749E+02   0.266E+01 0.713E+01 -.746E+02   0.107E+00 0.882E+00 -.231E+00   -.278E-03 0.133E-03 -.676E-03
   -.195E-01 0.459E+01 0.233E+03   0.297E+00 -.438E+01 -.233E+03   -.284E+00 -.180E+00 0.177E+00   -.246E-03 0.385E-04 -.692E-03
   -.127E+02 -.816E+02 -.459E+03   0.104E+02 0.833E+02 0.464E+03   0.241E+01 -.149E+01 -.511E+01   -.822E-04 0.103E-03 0.170E-03
   -.648E+01 -.667E+01 0.512E+03   0.589E+01 0.947E+01 -.514E+03   0.586E+00 -.278E+01 0.153E+01   -.254E-03 0.328E-03 0.220E-03
   -.354E+01 0.275E+01 -.103E+03   0.250E+01 -.425E+01 0.102E+03   0.141E+01 0.845E+00 0.244E+01   0.166E-03 0.109E-03 -.721E-03
   -.262E+01 -.644E+01 0.386E+03   0.242E+01 0.605E+01 -.385E+03   0.207E+00 0.390E+00 -.209E+00   -.111E-03 0.222E-03 -.819E-03
   -.226E+02 0.233E+02 -.281E+03   0.198E+02 -.230E+02 0.280E+03   0.283E+01 -.388E+00 0.120E+01   -.312E-03 0.168E-03 -.248E-03
   -.337E+02 0.240E+02 -.541E+03   0.382E+02 -.239E+02 0.538E+03   -.440E+01 -.116E+00 0.303E+01   -.267E-03 -.287E-03 0.454E-03
   0.550E+01 0.658E+02 -.568E+03   -.783E+01 -.645E+02 0.564E+03   0.225E+01 -.145E+01 0.303E+01   0.341E-03 -.184E-03 0.467E-03
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   0.760E+02 -.478E+02 0.903E+03   -.958E+02 0.409E+02 -.928E+03   0.198E+02 0.690E+01 0.254E+02   0.379E-03 -.150E-03 0.614E-03
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 -----------------------------------------------------------------------------------------------
   -.898E+02 -.865E+02 0.457E+02   0.163E-12 -.313E-12 -.227E-12   0.897E+02 0.865E+02 -.457E+02   0.921E-03 -.184E-02 -.297E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.18677      1.28161      9.04997        -0.028847      0.038794      0.023829
      3.58065      1.22216      7.20237        -0.059769     -0.052914      0.030395
      2.96571      0.87181     14.27621         0.068777      0.011876      0.087517
      0.91763      3.88766      3.51309        -0.025419     -0.007395      0.093814
      0.84938      3.73618     10.84339        -0.095882      0.284342     -0.537095
      3.36384      3.62790      5.36278         0.018237      0.006334      0.074927
      3.32406      3.42784     12.59884        -0.014511     -0.056298     -0.127824
      1.19462      6.16473      8.95528        -0.032459     -0.129967      0.101852
      3.63807      6.09720      7.19090         0.022627      0.017428      0.108217
      3.09983      5.83667     14.40399        -0.008618     -0.009216      0.036689
      1.04515      8.74535      3.44062         0.020936     -0.006273      0.100266
      0.79931      8.55019     10.86674         0.279516     -0.074753     -0.028459
      3.44327      8.50887      5.35962        -0.006147     -0.041112      0.106014
      3.30850      8.19235     12.62193        -0.022553      0.141917     -0.085589
      6.02722      1.70194      9.06670         0.051720     -0.091409     -0.219116
      8.41137      0.97806      7.22696         0.070030      0.003917      0.010890
      7.91718      1.18953     14.44732        -0.091891      0.008282      0.027670
      5.75312      3.60997      3.48643         0.012094      0.016324      0.093610
      5.78579      4.15253     10.80634        -0.213484      0.863405     -0.329359
      8.19149      3.40094      5.38287         0.024512      0.005287      0.093048
      8.10279      3.44748     12.56120         0.029442      0.014110      0.030076
      6.09912      6.62892      9.02959        -0.061429     -0.052879      0.119685
      8.47371      5.90592      7.15372        -0.006141      0.033369      0.084096
      7.93352      6.39918     15.30076         0.132569      0.193879     -0.024725
      5.82431      8.48726      3.46446        -0.002509      0.014676      0.093310
      5.68854      9.02657     10.85883         0.363192     -0.651433      0.543555
      8.28989      8.29991      5.31138         0.006931     -0.006888      0.134348
      8.13320      8.34664     12.77265        -0.032042     -0.047733      0.042830
      9.39682      3.78874     15.24103         0.034922      0.019453     -0.044523
      5.30898      2.12298     15.31498        -0.071370     -0.199561     -0.220198
      6.08810      4.71676     16.89988        -0.557718      0.421328      0.542787
      0.63546      0.18203      2.42785        -0.013216     -0.007334     -0.033643
      0.73207      0.31376     10.27931        -0.124503      0.004236     -0.077971
      2.87554      2.37976      6.29488        -0.006097      0.044014     -0.024501
      2.99618      1.84265     12.95346         0.003695      0.059297      0.045478
      1.44258      2.65182      2.52740         0.007137      0.004913     -0.044263
      1.45982      2.72874      9.72879        -0.031539     -0.073340     -0.030965
      4.01271      4.80434      6.28263         0.007611     -0.110102     -0.060678
      3.44983      4.31644     13.96537         0.005099     -0.085601     -0.056442
      4.47080      3.04400      4.31939         0.059725     -0.023226     -0.054794
      4.30768      3.68722     11.26732        -0.545648     -0.642935      1.479531
      2.10813      4.27747      4.56105        -0.071852      0.018824     -0.058709
      1.86706      3.95545     12.05909        -0.002323      0.002208      0.010774
      2.54297      0.71836      8.35384         0.041692     -0.001260     -0.028244
      1.46996      0.73639     14.92033         0.016988     -0.008575     -0.034358
      0.07447      1.44374      7.88135        -0.022097      0.025655     -0.041534
      8.72918      2.25730     15.40670        -0.025036      0.018349      0.031315
      0.43282      5.10407      2.57692         0.003398     -0.001505     -0.021613
      0.62879      5.16990     10.11027        -0.210069      0.089710     -0.294684
      2.94232      7.26556      6.29074        -0.023136      0.083819     -0.069361
      3.64982      6.70693     13.13402         0.016455     -0.013036     -0.090850
      1.55355      7.46494      2.50534         0.000831     -0.014035     -0.035794
      1.34154      7.61766      9.66182        -0.034946      0.076925      0.046007
      4.04763      9.70253      6.29233         0.017620     -0.064837     -0.046872
      3.62358      9.18862     13.87054        -0.019881      0.076970      0.014299
      4.58206      7.92083      4.35471         0.065732      0.006644     -0.046623
      4.22387      8.51366     11.33720         0.397552      0.237353     -0.463987
      2.21342      9.14452      4.50882        -0.071434      0.020085     -0.059299
      1.76200      8.45707     12.17911        -0.028667     -0.012697     -0.014818
      2.63791      5.65983      8.40368         0.021485      0.019426     -0.052977
      0.21787      6.29261      7.66720         0.003549      0.041621     -0.051161
      9.10250      5.31955     15.86282        -0.187379     -0.034190      0.008809
      5.37499      9.65934      2.45523         0.032317     -0.019871     -0.030714
      5.54627      0.81586     10.35004         0.084471     -0.050383      0.240293
      7.90330      1.93310      6.01566        -0.023563      0.066054     -0.033395
      7.61217      1.95044     13.02117        -0.011718      0.022221      0.012043
      6.27660      2.34148      2.54339        -0.002937     -0.009702     -0.037452
      6.35765      3.19769      9.61702         0.058861     -0.045367      0.192623
      8.50401      4.36893      6.64983        -0.003440     -0.109323     -0.088685
      8.91014      4.19376     13.73600        -0.042452     -0.013003     -0.001054
      9.43985      3.24281      4.36181         0.097332     -0.017982     -0.078202
      9.16057      3.21527     11.41894         1.168629     -0.275311     -1.790416
      6.91752      3.98328      4.56456        -0.073590      0.020891     -0.056156
      6.81785      4.26102     12.05871         0.008722      0.006010      0.031341
      7.33201      0.98390      8.43668        -0.099907      0.031211      0.062079
      6.50629      0.93968     15.26606        -0.015863      0.197827      0.062745
      4.89063      1.84584      7.92346         0.037909      0.016381      0.048588
      3.85034      1.43753     15.54175        -0.028279      0.011713     -0.033852
      5.33828      4.79881      2.48351         0.016516      0.009633     -0.050519
      5.66636      5.67604     10.26968        -0.175566      0.024365     -0.311014
      7.98832      6.81285      5.89714        -0.019180      0.073504     -0.067817
      8.02912      7.00605     13.74862        -0.081141     -0.015536      0.066795
      6.31671      7.20436      2.52549         0.008150     -0.000788     -0.031994
      6.25662      8.12866      9.63391        -0.009876      0.109651     -0.060842
      8.60621      9.23844      6.60336         0.005086     -0.079608     -0.066175
      8.62763      9.53734     13.90253        -0.024488     -0.006942      0.010783
      9.53717      8.16664      4.29089         0.095721     -0.004136     -0.075935
      9.06503      8.10797     11.39279        -0.825132      0.201842      1.828626
      7.01990      8.89665      4.49628        -0.083141      0.052922     -0.079330
      6.69662      8.85623     12.17035         0.019097     -0.000754      0.031616
      7.50172      6.09504      8.43550         0.002945     -0.018222     -0.028828
      6.53938      5.57247     15.56245         0.143830      0.099499     -0.065369
      5.00684      6.67406      7.83667        -0.032687      0.013573     -0.082874
      3.89076      6.02754     15.81397        -0.174674      0.450289      0.375676
      5.48194      3.28233     16.41632        -0.111350     -0.123357     -0.033271
      5.30639      2.70126     13.76750         0.002372      0.041330      0.040955
      8.10411      7.62321     16.38513        -0.019404     -0.011572     -0.028895
      1.17845      3.55547     15.74040         0.005472      0.013524     -0.004987
      1.55510      6.33946     14.56698        -0.079422      0.057651     -0.073272
      7.37044      4.23451     17.79935         0.274739     -0.445234      0.164069
      5.12801      5.57586     17.97173         0.105211     -0.214128     -0.906050
      0.94317      1.12583      2.52410        -0.000705     -0.005450      0.006258
      1.88421      2.93589      1.71068         0.007093     -0.012215      0.020595
      0.87289      5.99837      2.57787        -0.000345     -0.008197      0.011603
      1.98471      7.71363      1.67129         0.001337     -0.009674      0.035090
      5.71013      0.85173      2.54231         0.001235     -0.014760     -0.011555
      6.65283      2.60701      1.68821         0.002043     -0.006566      0.026209
      5.71277      5.72099      2.54868         0.005612     -0.006837      0.008954
      6.70632      7.45709      1.67235         0.007981     -0.011991      0.031498
      5.98263      2.27133     13.19570        -0.037347      0.000684      0.059500
      0.79177      0.17936     14.48664         0.019219      0.014894      0.008930
      7.50518      8.38439     16.29289         0.024910     -0.022899      0.017815
      1.42128      2.60512     15.75818         0.001760      0.007372     -0.003028
      1.03903      6.01787     15.33108        -0.074001      0.003936      0.053382
      8.07680      4.87053     17.94945         0.340917      0.286051      0.082266
      5.36863      5.43366     18.89338         0.223757     -0.144467      0.334701
      3.62432      6.68909     16.49109         0.191496     -0.533017     -0.537962
 -----------------------------------------------------------------------------------
    total drift:                               -0.025874     -0.016020      0.026965


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -846.5387974489 eV

  energy  without entropy=     -846.6854653412  energy(sigma->0) =     -846.58768675
 


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




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



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        0.630   0.982   0.499   2.110
    4        0.627   0.982   0.504   2.113
    5        0.623   0.993   0.528   2.144
    6        0.619   0.975   0.509   2.103
    7        0.606   0.924   0.468   1.998
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.632   0.994   0.508   2.133
   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        0.628   1.001   0.529   2.157
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.620   0.950   0.474   2.044
   18        0.629   0.982   0.501   2.112
   19        0.623   0.989   0.520   2.132
   20        0.617   0.981   0.520   2.118
   21        0.637   1.034   0.559   2.229
   22        0.619   0.988   0.526   2.133
   23        0.621   0.988   0.524   2.133
   24        0.617   0.929   0.453   1.999
   25        0.629   0.983   0.501   2.112
   26        0.615   0.965   0.502   2.082
   27        0.617   0.981   0.519   2.116
   28        0.599   0.889   0.430   1.918
   29        0.622   0.948   0.466   2.036
   30        0.624   0.969   0.489   2.081
   31        0.620   0.950   0.471   2.042
   32        1.239   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        1.237   2.972   0.006   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        1.237   2.995   0.006   4.238
   40        1.235   2.990   0.006   4.230
   41        1.235   2.974   0.005   4.214
   42        1.234   2.991   0.005   4.230
   43        1.237   3.002   0.006   4.245
   44        1.235   2.992   0.006   4.232
   45        1.239   2.969   0.010   4.218
   46        1.230   3.006   0.005   4.241
   47        1.236   2.959   0.006   4.201
   48        1.239   2.973   0.009   4.220
   49        1.232   2.998   0.005   4.236
   50        1.234   2.989   0.006   4.229
   51        1.239   2.992   0.007   4.238
   52        1.238   2.972   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   4.233
   56        1.235   2.990   0.006   4.231
   57        1.232   3.006   0.005   4.244
   58        1.234   2.992   0.005   4.231
   59        1.234   2.995   0.005   4.234
   60        1.235   2.990   0.006   4.231
   61        1.233   3.001   0.005   4.240
   62        1.243   2.947   0.006   4.196
   63        1.239   2.972   0.009   4.220
   64        1.235   2.992   0.006   4.233
   65        1.233   2.998   0.006   4.237
   66        1.243   2.988   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   2.997   0.007   4.245
   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        1.242   2.947   0.007   4.195
   77        1.231   3.006   0.005   4.241
   78        1.242   2.971   0.007   4.221
   79        1.238   2.974   0.009   4.221
   80        1.234   3.002   0.005   4.241
   81        1.235   2.995   0.006   4.235
   82        1.228   2.962   0.004   4.194
   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        1.238   2.959   0.006   4.202
   89        1.233   2.993   0.005   4.232
   90        1.229   2.980   0.004   4.214
   91        1.231   3.009   0.005   4.245
   92        1.240   2.966   0.006   4.213
   93        1.230   3.008   0.005   4.243
   94        1.241   2.966   0.010   4.217
   95        1.229   3.003   0.005   4.237
   96        1.247   2.976   0.011   4.233
   97        1.244   2.953   0.011   4.207
   98        1.247   2.955   0.011   4.213
   99        1.245   2.962   0.010   4.217
  100        1.244   2.968   0.011   4.223
  101        1.246   2.945   0.011   4.202
  102        0.138   0.006   0.000   0.145
  103        0.153   0.006   0.000   0.159
  104        0.138   0.006   0.000   0.145
  105        0.153   0.006   0.000   0.159
  106        0.138   0.006   0.000   0.145
  107        0.153   0.006   0.000   0.159
  108        0.138   0.006   0.000   0.145
  109        0.153   0.006   0.000   0.159
  110        0.147   0.006   0.000   0.154
  111        0.147   0.006   0.000   0.153
  112        0.152   0.006   0.000   0.158
  113        0.148   0.006   0.000   0.154
  114        0.149   0.006   0.000   0.156
  115        0.156   0.006   0.000   0.162
  116        0.157   0.006   0.000   0.163
  117        0.148   0.005   0.000   0.154
--------------------------------------------------
tot         108.14  239.27   16.09  363.50
 

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

   base      :      30000. kBytes
   nonlr-proj:      12074. kBytes
   fftplans  :      26030. kBytes
   grid      :      58576. kBytes
   one-center:        359. kBytes
   wavefun   :     299101. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1095.977
                            User time (sec):      884.873
                          System time (sec):      211.104
                         Elapsed time (sec):     1096.740
  
                   Maximum memory used (kb):      949720.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       330108
                          Major page faults:            0
                 Voluntary context switches:        25598