iterations/neb0_image09_iter79_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 2025.07.02  03:14:21
 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  0.303  0.090  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  0.351  0.537-  39 1.63  43 1.64  35 1.65  41 1.67
   8  0.123  0.633  0.382-  61 1.62  53 1.62  60 1.63  49 1.63
   9  0.373  0.626  0.307-  93 1.62  38 1.62  50 1.63  60 1.63
  10  0.315  0.599  0.613-  39 1.62  94 1.63  51 1.63  99 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  0.339  0.842  0.539-  57 1.61  51 1.61  59 1.63  55 1.63
  15  0.619  0.175  0.387-  75 1.62  77 1.62  68 1.63  64 1.63
  16  0.863  0.100  0.308-  46 1.62  75 1.62  85 1.62  65 1.62
  17  0.811  0.124  0.617-  66 1.64  76 1.65  47 1.65  86 1.66
  18  0.590  0.370  0.149-  79 1.61  73 1.63  40 1.63  67 1.67
  19  0.594  0.426  0.461-  41 1.62  80 1.62  74 1.63  68 1.63
  20  0.841  0.349  0.230-  71 1.62  73 1.62  65 1.62  69 1.62
  21  0.832  0.354  0.536-  72 1.58  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  0.815  0.659  0.654-  92 1.64  97 1.64  82 1.67  62 1.68
  25  0.598  0.871  0.148-  63 1.61  56 1.63  89 1.63  83 1.66
  26  0.584  0.926  0.464-  84 1.62  64 1.62  57 1.62  90 1.66
  27  0.851  0.852  0.227-  87 1.62  89 1.62  81 1.63  85 1.63
  28  0.834  0.857  0.545-  90 1.64  82 1.66  88 1.69  86 1.72
  29  0.964  0.390  0.651-  98 1.62  70 1.63  62 1.68  47 1.68
  30  0.543  0.220  0.654-  95 1.61  78 1.63  96 1.65  76 1.68
  31  0.627  0.483  0.723-  95 1.63 100 1.65 101 1.65  92 1.65
  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  0.306  0.189  0.553-   3 1.64   7 1.65
  36  0.148  0.272  0.108- 103 0.97   4 1.67
  37  0.150  0.280  0.415-   1 1.62   5 1.62
  38  0.412  0.493  0.268-   9 1.62   6 1.63
  39  0.352  0.443  0.595-  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 1.67
  42  0.216  0.439  0.195-   6 1.63   4 1.63
  43  0.191  0.406  0.515-   5 1.60   7 1.64
  44  0.261  0.074  0.357-   1 1.63   2 1.63
  45  0.150  0.075  0.637- 111 0.98   3 1.63
  46  0.008  0.148  0.336-  16 1.62   1 1.62
  47  0.895  0.233  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  0.370  0.688  0.559-  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  0.944  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  0.180  0.871  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  0.933  0.547  0.677-  29 1.68  24 1.68
  63  0.552  0.991  0.105- 106 1.00  25 1.61
  64  0.569  0.084  0.442-  26 1.62  15 1.63
  65  0.811  0.198  0.257-  16 1.62  20 1.62
  66  0.780  0.202  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  0.431  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 1.58   5 1.63
  73  0.710  0.409  0.195-  20 1.62  18 1.63
  74  0.700  0.438  0.515-  21 1.60  19 1.63
  75  0.752  0.101  0.360-  15 1.62  16 1.62
  76  0.666  0.100  0.652-  17 1.65  30 1.68
  77  0.502  0.189  0.338-  15 1.62   2 1.62
  78  0.393  0.150  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  0.822  0.720  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  0.883  0.980  0.594-  17 1.66  28 1.72
  87  0.979  0.838  0.183-  27 1.62  11 1.62
  88  0.930  0.832  0.486-  12 1.63  28 1.69
  89  0.720  0.913  0.192-  27 1.62  25 1.63
  90  0.687  0.909  0.520-  28 1.64  26 1.66
  91  0.770  0.625  0.360-  22 1.61  23 1.62
  92  0.673  0.574  0.666-  24 1.64  31 1.65
  93  0.514  0.685  0.335-  22 1.62   9 1.62
  94  0.400  0.620  0.673- 117 0.95  10 1.63
  95  0.563  0.337  0.701-  30 1.61  31 1.63
  96  0.543  0.279  0.588- 110 0.98  30 1.65
  97  0.835  0.785  0.700- 112 0.97  24 1.64
  98  0.121  0.367  0.672- 113 0.98  29 1.62
  99  0.156  0.650  0.621- 114 0.98  10 1.63
 100  0.760  0.435  0.761- 115 0.97  31 1.65
 101  0.524  0.568  0.766- 116 0.97  31 1.65
 102  0.097  0.116  0.108-  32 1.00
 103  0.193  0.301  0.073-  36 0.97
 104  0.090  0.616  0.110-  48 1.00
 105  0.204  0.792  0.071-  52 0.97
 106  0.586  0.087  0.109-  63 1.00
 107  0.683  0.268  0.072-  67 0.97
 108  0.586  0.587  0.109-  79 1.00
 109  0.688  0.765  0.071-  83 0.97
 110  0.613  0.234  0.564-  96 0.98
 111  0.080  0.018  0.618-  45 0.98
 112  0.772  0.862  0.697-  97 0.97
 113  0.147  0.270  0.673-  98 0.98
 114  0.104  0.619  0.654-  99 0.98
 115  0.832  0.504  0.767- 100 0.97
 116  0.553  0.558  0.806- 101 0.97
 117  0.371  0.679  0.703-  94 0.95
 
  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
     0.303448060  0.089919810  0.609422920
     0.094170610  0.398967270  0.149954490
     0.087166450  0.383421370  0.462845390
     0.345209870  0.372309270  0.228907680
     0.340629710  0.350916380  0.537246070
     0.122596710  0.632648260  0.382252130
     0.373353390  0.625718250  0.306940250
     0.314815910  0.598691450  0.613274870
     0.107257270  0.897481950  0.146861500
     0.082028560  0.877453480  0.463842130
     0.353361300  0.873213000  0.228773020
     0.338569620  0.842367720  0.538511220
     0.618536690  0.174659210  0.387007930
     0.863207530  0.100372130  0.308479370
     0.811071900  0.123675720  0.617321580
     0.590407190  0.370469580  0.148816550
     0.593760250  0.426149000  0.461263750
     0.840642900  0.349017560  0.229765380
     0.831628120  0.354367890  0.536222570
     0.625915390  0.680285040  0.385423930
     0.869604980  0.606088910  0.305353430
     0.814792860  0.659374350  0.653789780
     0.597713780  0.870995190  0.147878940
     0.583780440  0.926341210  0.463504220
     0.850740490  0.851769180  0.226713770
     0.834038170  0.857065410  0.545427300
     0.964150320  0.390231900  0.650580830
     0.542743570  0.219526120  0.653657580
     0.627053980  0.483387180  0.722539100
     0.065213230  0.018680610  0.103631630
     0.075127800  0.032199330  0.438767930
     0.295099420  0.244220570  0.268693970
     0.306012490  0.188973010  0.552774130
     0.148043120  0.272139850  0.107880820
     0.149812860  0.280033460  0.415268970
     0.411799440  0.493039980  0.268171390
     0.352182680  0.442551270  0.595288310
     0.458811190  0.312386690  0.184371300
     0.442070410  0.378397300  0.480940590
     0.216344450  0.438970620  0.194686300
     0.191378540  0.406024530  0.514562960
     0.260968990  0.073721060  0.356579720
     0.150005870  0.075079060  0.636816490
     0.007642540  0.148162020  0.336411780
     0.895489920  0.233176440  0.658058960
     0.044417610  0.523799190  0.109994840
     0.064529020  0.530555140  0.431552430
     0.301952300  0.745619760  0.268517510
     0.369955710  0.687952560  0.558841830
     0.159431290  0.766081160  0.106939360
     0.137674280  0.781753450  0.412410500
     0.415383830  0.995711290  0.268585070
     0.372083710  0.943980120  0.592004200
     0.470228910  0.812866570  0.185878900
     0.433470120  0.873705000  0.483923300
     0.227150110  0.938446330  0.192456960
     0.179939240  0.870631450  0.520010750
     0.270712820  0.580833800  0.358707200
     0.022359170  0.645771590  0.327271120
     0.933068680  0.546772080  0.677320750
     0.551602380  0.991279290  0.104800320
     0.569179700  0.083726510  0.441786860
     0.811067750  0.198382460  0.256775860
     0.780078250  0.201544800  0.556395550
     0.644129350  0.240292220  0.108563440
     0.652446550  0.328159290  0.410498120
     0.872714570  0.448356440  0.283845140
     0.914116120  0.431266440  0.586313250
     0.968753680  0.332790070  0.186181920
     0.940093100  0.329963500  0.487412290
     0.709902640  0.408779740  0.194836020
     0.699648380  0.437642040  0.514741580
     0.752439570  0.100971920  0.360115750
     0.666455450  0.100120690  0.652429360
     0.501895550  0.189427200  0.338209490
     0.392897590  0.149863950  0.663393790
     0.547834790  0.492472340  0.106007610
     0.581503610  0.582496950  0.438356760
     0.819792460  0.699161100  0.251716910
     0.822004150  0.720068420  0.587353480
     0.648245240  0.739339900  0.107799590
     0.642078270  0.834194880  0.411219300
     0.883202950  0.948084180  0.281861570
     0.882985140  0.979557160  0.594087100
     0.978741430  0.838092200  0.183154540
     0.930289090  0.832071630  0.486296070
     0.720409540  0.913009030  0.191921700
     0.686959120  0.909114200  0.519504380
     0.769855280  0.625497020  0.360065400
     0.672784540  0.574372130  0.666052100
     0.513820880  0.684917630  0.334504850
     0.399674810  0.619649130  0.672649120
     0.562612240  0.337389770  0.700997230
     0.542549290  0.278651040  0.587698120
     0.834652370  0.784867980  0.699823480
     0.121124930  0.366984230  0.671646560
     0.156250650  0.650326440  0.620898240
     0.760326040  0.435426180  0.761320060
     0.523859060  0.568183980  0.766099280
     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
     0.612536050  0.234227410  0.563739690
     0.080303890  0.018092630  0.618293270
     0.772385980  0.862389770  0.696723360
     0.146562490  0.269669130  0.672772360
     0.104399930  0.619233990  0.654244680
     0.831701360  0.503760110  0.766864440
     0.552727490  0.557867450  0.805652510
     0.370742900  0.678875590  0.702805440

  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
   0.30344806  0.08991981  0.60942292
   0.09417061  0.39896727  0.14995449
   0.08716645  0.38342137  0.46284539
   0.34520987  0.37230927  0.22890768
   0.34062971  0.35091638  0.53724607
   0.12259671  0.63264826  0.38225213
   0.37335339  0.62571825  0.30694025
   0.31481591  0.59869145  0.61327487
   0.10725727  0.89748195  0.14686150
   0.08202856  0.87745348  0.46384213
   0.35336130  0.87321300  0.22877302
   0.33856962  0.84236772  0.53851122
   0.61853669  0.17465921  0.38700793
   0.86320753  0.10037213  0.30847937
   0.81107190  0.12367572  0.61732158
   0.59040719  0.37046958  0.14881655
   0.59376025  0.42614900  0.46126375
   0.84064290  0.34901756  0.22976538
   0.83162812  0.35436789  0.53622257
   0.62591539  0.68028504  0.38542393
   0.86960498  0.60608891  0.30535343
   0.81479286  0.65937435  0.65378978
   0.59771378  0.87099519  0.14787894
   0.58378044  0.92634121  0.46350422
   0.85074049  0.85176918  0.22671377
   0.83403817  0.85706541  0.54542730
   0.96415032  0.39023190  0.65058083
   0.54274357  0.21952612  0.65365758
   0.62705398  0.48338718  0.72253910
   0.06521323  0.01868061  0.10363163
   0.07512780  0.03219933  0.43876793
   0.29509942  0.24422057  0.26869397
   0.30601249  0.18897301  0.55277413
   0.14804312  0.27213985  0.10788082
   0.14981286  0.28003346  0.41526897
   0.41179944  0.49303998  0.26817139
   0.35218268  0.44255127  0.59528831
   0.45881119  0.31238669  0.18437130
   0.44207041  0.37839730  0.48094059
   0.21634445  0.43897062  0.19468630
   0.19137854  0.40602453  0.51456296
   0.26096899  0.07372106  0.35657972
   0.15000587  0.07507906  0.63681649
   0.00764254  0.14816202  0.33641178
   0.89548992  0.23317644  0.65805896
   0.04441761  0.52379919  0.10999484
   0.06452902  0.53055514  0.43155243
   0.30195230  0.74561976  0.26851751
   0.36995571  0.68795256  0.55884183
   0.15943129  0.76608116  0.10693936
   0.13767428  0.78175345  0.41241050
   0.41538383  0.99571129  0.26858507
   0.37208371  0.94398012  0.59200420
   0.47022891  0.81286657  0.18587890
   0.43347012  0.87370500  0.48392330
   0.22715011  0.93844633  0.19245696
   0.17993924  0.87063145  0.52001075
   0.27071282  0.58083380  0.35870720
   0.02235917  0.64577159  0.32727112
   0.93306868  0.54677208  0.67732075
   0.55160238  0.99127929  0.10480032
   0.56917970  0.08372651  0.44178686
   0.81106775  0.19838246  0.25677586
   0.78007825  0.20154480  0.55639555
   0.64412935  0.24029222  0.10856344
   0.65244655  0.32815929  0.41049812
   0.87271457  0.44835644  0.28384514
   0.91411612  0.43126644  0.58631325
   0.96875368  0.33279007  0.18618192
   0.94009310  0.32996350  0.48741229
   0.70990264  0.40877974  0.19483602
   0.69964838  0.43764204  0.51474158
   0.75243957  0.10097192  0.36011575
   0.66645545  0.10012069  0.65242936
   0.50189555  0.18942720  0.33820949
   0.39289759  0.14986395  0.66339379
   0.54783479  0.49247234  0.10600761
   0.58150361  0.58249695  0.43835676
   0.81979246  0.69916110  0.25171691
   0.82200415  0.72006842  0.58735348
   0.64824524  0.73933990  0.10779959
   0.64207827  0.83419488  0.41121930
   0.88320295  0.94808418  0.28186157
   0.88298514  0.97955716  0.59408710
   0.97874143  0.83809220  0.18315454
   0.93028909  0.83207163  0.48629607
   0.72040954  0.91300903  0.19192170
   0.68695912  0.90911420  0.51950438
   0.76985528  0.62549702  0.36006540
   0.67278454  0.57437213  0.66605210
   0.51382088  0.68491763  0.33450485
   0.39967481  0.61964913  0.67264912
   0.56261224  0.33738977  0.70099723
   0.54254929  0.27865104  0.58769812
   0.83465237  0.78486798  0.69982348
   0.12112493  0.36698423  0.67164656
   0.15625065  0.65032644  0.62089824
   0.76032604  0.43542618  0.76132006
   0.52385906  0.56818398  0.76609928
   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
   0.61253605  0.23422741  0.56373969
   0.08030389  0.01809263  0.61829327
   0.77238598  0.86238977  0.69672336
   0.14656249  0.26966913  0.67277236
   0.10439993  0.61923399  0.65424468
   0.83170136  0.50376011  0.76686444
   0.55272749  0.55786745  0.80565251
   0.37074290  0.67887559  0.70280544
 
 position of ions in cartesian coordinates  (Angst):
   1.18677437  1.28160999  9.04997222
   3.58065319  1.22215551  7.20236557
   2.95689500  0.87620740 14.27736515
   0.91762856  3.88766475  3.51308581
   0.84937778  3.73618052 10.84339369
   3.36383544  3.62790067  5.36277588
   3.31920490  3.41944150 12.58642901
   1.19462157  6.16472709  8.95528058
   3.63807491  6.09719886  7.19089796
   3.06766697  5.83384107 14.36760741
   1.04514916  8.74535132  3.44062423
   0.79931254  8.55018749 10.86674499
   3.44326558  8.50886690  5.35962111
   3.29913072  8.20830062 12.61606854
   6.02721944  1.70193523  9.06669794
   8.41137040  0.97805815  7.22695597
   7.90334414  1.20513579 14.46241243
   5.75311659  3.60997414  3.48642651
   5.78578988  4.15253222 10.80633953
   8.19149342  3.40093879  5.38286980
   8.10365052  3.45307412 12.56245078
   6.09911985  6.62891512  9.02958850
   8.47370920  5.90592429  7.15372244
   7.93960236  6.42515467 15.31677775
   5.82431434  8.48725585  3.46446049
   5.68854342  9.02656518 10.85882854
   8.28988757  8.29991146  5.31137766
   8.12713482  8.35151962 12.77809625
   9.39498925  3.80254451 15.24159950
   5.28866702  2.13913276 15.31368061
   6.11021464  4.71027937 16.92741482
   0.63545858  0.18202984  2.42784867
   0.73206932  0.31376058 10.27931466
   2.87554318  2.37976338  6.29487635
   2.98188363  1.84141348 12.95021543
   1.44257954  2.65181778  2.52739733
   1.45982445  2.72873564  9.72878854
   4.01270552  4.80433934  6.28263351
   3.43178073  4.31236119 13.94622403
   4.47080305  3.04399587  4.31939182
   4.30767554  3.68722438 11.26732224
   2.10812955  4.27747019  4.56104834
   1.86485373  3.95643295 12.05501637
   2.54296535  0.71836160  8.35383557
   1.46170520  0.73159439 14.91913295
   0.07447136  1.44373813  7.88134753
   8.72594034  2.27214585 15.41679474
   0.43281941  5.10406692  2.57692391
   0.62879142  5.16989906 10.11027223
   2.94231984  7.26555754  6.29074230
   3.60496682  6.70362989 13.09236756
   1.55354951  7.46493997  2.50534111
   1.34154224  7.61765578  9.66182122
   4.04763296  9.70252944  6.29232507
   3.62570274  9.19844436 13.86928496
   4.58206097  7.92083198  4.35471139
   4.22387156  8.51366111 11.33720022
   2.21342336  9.14452134  4.50882007
   1.75338554  8.48371145 12.18264545
   2.63791235  5.65983041  8.40367750
   0.21787491  6.29260502  7.66720307
   9.09211980  5.32792211 15.86805379
   5.37499010  9.65934261  2.45522836
   5.54626913  0.81585791 10.35004118
   7.90330370  1.93310217  6.01566268
   7.60133209  1.96391703 13.03505690
   6.27660251  2.34148429  2.54338953
   6.35764797  3.19768913  9.61701860
   8.50401004  4.36892863  6.64983311
   8.90743999  4.20239820 13.73595920
   9.43984586  3.24281293  4.36181044
   9.16056800  3.21526993 11.41893916
   6.91751849  3.98328060  4.56455593
   6.81759770  4.26452408 12.05920102
   7.33201195  0.98390270  8.43667655
   6.49415517  0.97560804 15.28490627
   4.89063085  1.84583925  7.92346370
   3.82851984  1.46032229 15.54177743
   5.33827750  4.79880807  2.48351236
   5.66635726  5.67603668 10.26968190
   7.98832006  6.81284949  5.89714322
   8.00987148  7.01657711 13.76032938
   6.31670906  7.20436457  2.52549430
   6.25661613  8.12866185  9.63391417
   8.60621217  9.23843564  6.60336267
   8.60408976  9.54511843 13.91808247
   9.53716969  8.16663859  4.29088595
   9.06503459  8.10797223 11.39278871
   7.01990109  8.89665215  4.49628017
   6.69394949  8.85869968 12.17078237
   7.50171620  6.09504312  8.43549697
   6.55582785  5.59686583 15.60405546
   5.00683508  6.67405656  7.83667258
   3.89455924  6.03805941 15.75860834
   5.48227370  3.28763388 16.42273879
   5.28677390  2.71526490 13.76840349
   8.13311978  7.64800475 16.39524055
   1.18028008  3.57601177 15.73512068
   1.52255633  6.33698894 14.54620528
   7.40886024  4.24293203 17.83596274
   5.10465032  5.53656652 17.94792878
   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
   5.96874728  2.28238684 13.20711306
   0.78250680  0.17630038 14.48517688
   7.52637615  8.40340188 16.32261193
   1.42815180  2.62774230 15.76149556
   1.01730633  6.03401415 15.32743500
   8.10436420  4.90879972 17.96585470
   5.38595354  5.43603895 18.87456920
   3.61263746  6.61518099 16.46510095
 


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


 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   426138. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12072. 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         1346
 Maximum index for augmentation-charges         1352 (set IRDMAX)


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


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



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



 eigenvalue-minimisations  :  2901
 total energy-change (2. order) : 0.4224000E+04  (-0.2387688E+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  =     46137.98594187
  -Hartree energ DENC   =    -76243.20266339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.93072141
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.00907594
  eigenvalues    EBANDS =     -1943.78306412
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4223.99992813 eV

  energy without entropy =     4223.99085219  energy(sigma->0) =     4223.99690282


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




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



 eigenvalue-minimisations  :  3366
 total energy-change (2. order) :-0.4654376E+04  (-0.4555907E+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  =     46137.98594187
  -Hartree energ DENC   =    -76243.20266339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.93072141
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02004449
  eigenvalues    EBANDS =     -6598.16995728
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -430.37599648 eV

  energy without entropy =     -430.39604098  energy(sigma->0) =     -430.38267798


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5126536E+03  (-0.5104932E+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  =     46137.98594187
  -Hartree energ DENC   =    -76243.20266339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.93072141
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.19009082
  eigenvalues    EBANDS =     -7110.99360510
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -943.02959797 eV

  energy without entropy =     -943.21968880  energy(sigma->0) =     -943.09296158


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.1222370E+02  (-0.1217873E+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  =     46137.98594187
  -Hartree energ DENC   =    -76243.20266339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.93072141
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.19384930
  eigenvalues    EBANDS =     -7123.22106083
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.25329523 eV

  energy without entropy =     -955.44714452  energy(sigma->0) =     -955.31791166


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.4028547E+00  (-0.4023314E+00)
 number of electron     560.0000391 magnetization 
 augmentation part       51.8825871 magnetization 

 Broyden mixing:
  rms(total) = 0.81251E+01    rms(broyden)= 0.81195E+01
  rms(prec ) = 0.84376E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46137.98594187
  -Hartree energ DENC   =    -76243.20266339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.93072141
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.19368033
  eigenvalues    EBANDS =     -7123.62374654
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.65614991 eV

  energy without entropy =     -955.84983024  energy(sigma->0) =     -955.72071002


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




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



 eigenvalue-minimisations  :  3048
 total energy-change (2. order) : 0.1080262E+03  (-0.4717068E+02)
 number of electron     560.0000330 magnetization 
 augmentation part       42.2410923 magnetization 

 Broyden mixing:
  rms(total) = 0.37621E+01    rms(broyden)= 0.37598E+01
  rms(prec ) = 0.37955E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1341
  1.1341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46137.98594187
  -Hartree energ DENC   =    -77566.34057963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.79610934
  PAW double counting   =     45906.05728594   -45509.42614707
  entropy T*S    EENTRO =         0.06480108
  eigenvalues    EBANDS =     -5752.48457174
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.62998923 eV

  energy without entropy =     -847.69479031  energy(sigma->0) =     -847.65158959


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




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



 eigenvalue-minimisations  :  3516
 total energy-change (2. order) : 0.5454291E+00  (-0.1465591E+01)
 number of electron     560.0000328 magnetization 
 augmentation part       41.5598016 magnetization 

 Broyden mixing:
  rms(total) = 0.14740E+01    rms(broyden)= 0.14738E+01
  rms(prec ) = 0.15043E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2825
  1.2825  1.2825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46137.98594187
  -Hartree energ DENC   =    -77785.78280555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1810.94284137
  PAW double counting   =     65536.19648777   -65139.24486718
  entropy T*S    EENTRO =         0.10738178
  eigenvalues    EBANDS =     -5544.00671118
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.08456012 eV

  energy without entropy =     -847.19194191  energy(sigma->0) =     -847.12035405


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




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



 eigenvalue-minimisations  :  3264
 total energy-change (2. order) : 0.3474097E+00  (-0.1630841E+00)
 number of electron     560.0000330 magnetization 
 augmentation part       41.7747784 magnetization 

 Broyden mixing:
  rms(total) = 0.60830E+00    rms(broyden)= 0.60822E+00
  rms(prec ) = 0.62690E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5023
  1.0705  1.0705  2.3658

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46137.98594187
  -Hartree energ DENC   =    -77900.81711898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1814.97118131
  PAW double counting   =     75792.68740493   -75395.77102012
  entropy T*S    EENTRO =         0.05248692
  eigenvalues    EBANDS =     -5432.56319734
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.73715041 eV

  energy without entropy =     -846.78963734  energy(sigma->0) =     -846.75464605


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




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



 eigenvalue-minimisations  :  3237
 total energy-change (2. order) : 0.9502272E-01  (-0.6797320E-01)
 number of electron     560.0000330 magnetization 
 augmentation part       41.7044162 magnetization 

 Broyden mixing:
  rms(total) = 0.13624E+00    rms(broyden)= 0.13607E+00
  rms(prec ) = 0.15068E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4054
  2.4631  1.1357  1.1357  0.8873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46137.98594187
  -Hartree energ DENC   =    -78021.24008881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.25736920
  PAW double counting   =     83035.69517312   -82639.33720787
  entropy T*S    EENTRO =         0.07690227
  eigenvalues    EBANDS =     -5316.79738847
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.64212769 eV

  energy without entropy =     -846.71902996  energy(sigma->0) =     -846.66776178


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




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



 eigenvalue-minimisations  :  3381
 total energy-change (2. order) : 0.1418292E-01  (-0.1638004E-01)
 number of electron     560.0000331 magnetization 
 augmentation part       41.6710964 magnetization 

 Broyden mixing:
  rms(total) = 0.14238E+00    rms(broyden)= 0.14184E+00
  rms(prec ) = 0.16593E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2299
  2.4786  1.2835  1.0471  0.8965  0.4436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46137.98594187
  -Hartree energ DENC   =    -78049.38912831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.15814118
  PAW double counting   =     83194.00905008   -82797.65424565
  entropy T*S    EENTRO =         0.11563272
  eigenvalues    EBANDS =     -5289.57050765
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.62794477 eV

  energy without entropy =     -846.74357750  energy(sigma->0) =     -846.66648901


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




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



 eigenvalue-minimisations  :  3705
 total energy-change (2. order) : 0.2586837E-01  (-0.1048379E-01)
 number of electron     560.0000329 magnetization 
 augmentation part       41.6662803 magnetization 

 Broyden mixing:
  rms(total) = 0.10558E+00    rms(broyden)= 0.10487E+00
  rms(prec ) = 0.11738E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1647
  2.5302  1.2527  1.0825  0.9150  0.9150  0.2929

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46137.98594187
  -Hartree energ DENC   =    -78057.57194662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.28057815
  PAW double counting   =     83087.91023148   -82691.52395871
  entropy T*S    EENTRO =         0.13385949
  eigenvalues    EBANDS =     -5281.53395307
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.60207640 eV

  energy without entropy =     -846.73593590  energy(sigma->0) =     -846.64669623


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




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



 eigenvalue-minimisations  :  3750
 total energy-change (2. order) : 0.3298164E-02  (-0.9718089E-02)
 number of electron     560.0000330 magnetization 
 augmentation part       41.6726220 magnetization 

 Broyden mixing:
  rms(total) = 0.70129E-01    rms(broyden)= 0.69789E-01
  rms(prec ) = 0.89865E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1706
  2.5454  1.8177  1.0142  1.0142  1.0032  0.4844  0.3151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46137.98594187
  -Hartree energ DENC   =    -78068.74864733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.41150461
  PAW double counting   =     83036.77785852   -82640.35007628
  entropy T*S    EENTRO =         0.13520609
  eigenvalues    EBANDS =     -5270.52773670
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.59877824 eV

  energy without entropy =     -846.73398432  energy(sigma->0) =     -846.64384693


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




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



 eigenvalue-minimisations  :  3669
 total energy-change (2. order) : 0.1300237E-02  (-0.1438759E-01)
 number of electron     560.0000329 magnetization 
 augmentation part       41.6736088 magnetization 

 Broyden mixing:
  rms(total) = 0.10690E+00    rms(broyden)= 0.10618E+00
  rms(prec ) = 0.13242E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0425
  2.5669  1.4896  1.0858  1.0858  1.0661  0.4575  0.3701  0.2180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46137.98594187
  -Hartree energ DENC   =    -78081.30039543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.55877441
  PAW double counting   =     82740.39742739   -82343.90691321
  entropy T*S    EENTRO =         0.14170758
  eigenvalues    EBANDS =     -5258.19119161
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.59747800 eV

  energy without entropy =     -846.73918558  energy(sigma->0) =     -846.64471386


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




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



 eigenvalue-minimisations  :  3750
 total energy-change (2. order) : 0.1460938E-01  (-0.8255501E-02)
 number of electron     560.0000329 magnetization 
 augmentation part       41.6709725 magnetization 

 Broyden mixing:
  rms(total) = 0.31782E-01    rms(broyden)= 0.30732E-01
  rms(prec ) = 0.44290E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1022
  2.4832  2.3145  1.0250  1.0250  1.0273  1.0273  0.3939  0.3939  0.2294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46137.98594187
  -Hartree energ DENC   =    -78085.23411785
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.58738814
  PAW double counting   =     82795.36503081   -82398.87855613
  entropy T*S    EENTRO =         0.14212673
  eigenvalues    EBANDS =     -5254.26785319
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.58286863 eV

  energy without entropy =     -846.72499536  energy(sigma->0) =     -846.63024420


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




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



 eigenvalue-minimisations  :  3048
 total energy-change (2. order) :-0.6011782E-03  (-0.2589820E-02)
 number of electron     560.0000329 magnetization 
 augmentation part       41.6694964 magnetization 

 Broyden mixing:
  rms(total) = 0.47571E-01    rms(broyden)= 0.47337E-01
  rms(prec ) = 0.64357E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0988
  2.5370  2.5370  1.0052  1.0052  1.0503  1.0503  0.6792  0.5421  0.3678  0.2140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46137.98594187
  -Hartree energ DENC   =    -78101.79957436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.70864456
  PAW double counting   =     82532.92766918   -82136.38770944
  entropy T*S    EENTRO =         0.14692498
  eigenvalues    EBANDS =     -5237.88253759
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.58346980 eV

  energy without entropy =     -846.73039478  energy(sigma->0) =     -846.63244480


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




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



 eigenvalue-minimisations  :  3273
 total energy-change (2. order) : 0.2336303E-02  (-0.9536568E-03)
 number of electron     560.0000329 magnetization 
 augmentation part       41.6663110 magnetization 

 Broyden mixing:
  rms(total) = 0.33262E-01    rms(broyden)= 0.33182E-01
  rms(prec ) = 0.43710E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0877
  2.5765  2.5765  1.1525  1.1525  1.0675  1.0675  0.8054  0.4848  0.4848  0.3810
  0.2162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46137.98594187
  -Hartree energ DENC   =    -78112.06809432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.76645018
  PAW double counting   =     82465.20493507   -82068.64328296
  entropy T*S    EENTRO =         0.14698296
  eigenvalues    EBANDS =     -5227.69123729
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.58113350 eV

  energy without entropy =     -846.72811646  energy(sigma->0) =     -846.63012782


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.3415447E-04  (-0.4183442E-03)
 number of electron     560.0000329 magnetization 
 augmentation part       41.6685145 magnetization 

 Broyden mixing:
  rms(total) = 0.19452E-01    rms(broyden)= 0.19327E-01
  rms(prec ) = 0.25021E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0681
  2.6713  2.4693  1.2421  1.2421  1.0904  1.0904  0.8775  0.5442  0.5442  0.4579
  0.3715  0.2159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46137.98594187
  -Hartree energ DENC   =    -78118.98682866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.77979077
  PAW double counting   =     82461.20036162   -82064.62676264
  entropy T*S    EENTRO =         0.14708208
  eigenvalues    EBANDS =     -5220.79792369
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.58116766 eV

  energy without entropy =     -846.72824974  energy(sigma->0) =     -846.63019502


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




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



 eigenvalue-minimisations  :  3282
 total energy-change (2. order) :-0.1410483E-02  (-0.1910977E-03)
 number of electron     560.0000329 magnetization 
 augmentation part       41.6691805 magnetization 

 Broyden mixing:
  rms(total) = 0.11558E-01    rms(broyden)= 0.11444E-01
  rms(prec ) = 0.16357E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1034
  2.9682  2.5444  1.3360  1.3360  1.1361  1.1361  0.7972  0.7972  0.7583  0.5121
  0.4318  0.3745  0.2159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46137.98594187
  -Hartree energ DENC   =    -78125.04218157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.79312304
  PAW double counting   =     82478.91897624   -82082.34102678
  entropy T*S    EENTRO =         0.14829876
  eigenvalues    EBANDS =     -5214.76288069
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.58257814 eV

  energy without entropy =     -846.73087690  energy(sigma->0) =     -846.63201106


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.2874174E-02  (-0.2097696E-03)
 number of electron     560.0000329 magnetization 
 augmentation part       41.6687774 magnetization 

 Broyden mixing:
  rms(total) = 0.85036E-02    rms(broyden)= 0.84485E-02
  rms(prec ) = 0.12469E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1507
  3.5542  2.5715  1.5748  1.3472  1.3472  1.0654  0.9268  0.9268  0.6522  0.6522
  0.4521  0.4521  0.3708  0.2159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46137.98594187
  -Hartree energ DENC   =    -78133.76806168
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.82778591
  PAW double counting   =     82469.61386033   -82073.02921361
  entropy T*S    EENTRO =         0.15009444
  eigenvalues    EBANDS =     -5206.08303057
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.58545231 eV

  energy without entropy =     -846.73554675  energy(sigma->0) =     -846.63548379


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) :-0.3282160E-02  (-0.1239153E-03)
 number of electron     560.0000329 magnetization 
 augmentation part       41.6679067 magnetization 

 Broyden mixing:
  rms(total) = 0.74452E-02    rms(broyden)= 0.74351E-02
  rms(prec ) = 0.94493E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1712
  3.8684  2.6016  2.1270  1.1006  1.1006  1.1064  1.1064  1.0676  0.7235  0.7235
  0.5173  0.5173  0.4178  0.3743  0.2159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46137.98594187
  -Hartree energ DENC   =    -78140.76709411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.84712442
  PAW double counting   =     82487.14339656   -82090.55852342
  entropy T*S    EENTRO =         0.15021155
  eigenvalues    EBANDS =     -5199.10696233
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.58873447 eV

  energy without entropy =     -846.73894602  energy(sigma->0) =     -846.63880499


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




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



 eigenvalue-minimisations  :  3138
 total energy-change (2. order) :-0.1805534E-02  (-0.5684840E-04)
 number of electron     560.0000329 magnetization 
 augmentation part       41.6681346 magnetization 

 Broyden mixing:
  rms(total) = 0.51241E-02    rms(broyden)= 0.50745E-02
  rms(prec ) = 0.65917E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1965
  4.1967  2.6029  2.2447  1.2505  1.2505  1.0991  1.0991  1.0345  0.7511  0.7511
  0.7538  0.5459  0.5459  0.4291  0.3733  0.2159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46137.98594187
  -Hartree energ DENC   =    -78143.78524352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.84885181
  PAW double counting   =     82507.35396055   -82110.77177660
  entropy T*S    EENTRO =         0.14986282
  eigenvalues    EBANDS =     -5196.08930792
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.59054001 eV

  energy without entropy =     -846.74040282  energy(sigma->0) =     -846.64049428


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




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



 eigenvalue-minimisations  :  3084
 total energy-change (2. order) :-0.1516606E-02  (-0.2618613E-04)
 number of electron     560.0000329 magnetization 
 augmentation part       41.6676686 magnetization 

 Broyden mixing:
  rms(total) = 0.45345E-02    rms(broyden)= 0.45290E-02
  rms(prec ) = 0.56758E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2867
  5.5507  2.6570  2.3360  1.4541  1.4541  0.9724  0.9724  1.0830  0.9391  0.9391
  0.7160  0.7160  0.5326  0.5326  0.3733  0.4289  0.2159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46137.98594187
  -Hartree energ DENC   =    -78146.18234548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.85554410
  PAW double counting   =     82516.32059703   -82119.74205584
  entropy T*S    EENTRO =         0.15009067
  eigenvalues    EBANDS =     -5193.69699997
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.59205661 eV

  energy without entropy =     -846.74214729  energy(sigma->0) =     -846.64208684


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




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



 eigenvalue-minimisations  :  2904
 total energy-change (2. order) :-0.1082718E-02  (-0.1054083E-04)
 number of electron     560.0000329 magnetization 
 augmentation part       41.6675911 magnetization 

 Broyden mixing:
  rms(total) = 0.21988E-02    rms(broyden)= 0.21819E-02
  rms(prec ) = 0.26237E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3452
  6.4090  2.7162  2.5323  1.7052  1.2320  1.2320  1.0116  1.0116  1.0006  0.8767
  0.8767  0.7582  0.7582  0.5380  0.5380  0.3733  0.4287  0.2159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46137.98594187
  -Hartree energ DENC   =    -78148.12753933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.85687585
  PAW double counting   =     82519.37402365   -82122.79628640
  entropy T*S    EENTRO =         0.15011576
  eigenvalues    EBANDS =     -5191.75344172
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.59313933 eV

  energy without entropy =     -846.74325509  energy(sigma->0) =     -846.64317791


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




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



 eigenvalue-minimisations  :  2787
 total energy-change (2. order) :-0.5054755E-03  (-0.7679529E-05)
 number of electron     560.0000329 magnetization 
 augmentation part       41.6675150 magnetization 

 Broyden mixing:
  rms(total) = 0.11816E-02    rms(broyden)= 0.11740E-02
  rms(prec ) = 0.14338E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3778
  6.9063  2.8339  2.4802  2.0783  1.2922  1.2922  1.0753  1.0753  0.9642  0.9642
  0.7249  0.7249  0.8351  0.8351  0.5393  0.5393  0.2159  0.3733  0.4289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46137.98594187
  -Hartree energ DENC   =    -78148.60172012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.85529427
  PAW double counting   =     82522.43215345   -82125.85532111
  entropy T*S    EENTRO =         0.14981965
  eigenvalues    EBANDS =     -5191.27698381
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.59364480 eV

  energy without entropy =     -846.74346445  energy(sigma->0) =     -846.64358469


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




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



 eigenvalue-minimisations  :  2391
 total energy-change (2. order) :-0.2734817E-03  (-0.3142008E-05)
 number of electron     560.0000329 magnetization 
 augmentation part       41.6676149 magnetization 

 Broyden mixing:
  rms(total) = 0.11346E-02    rms(broyden)= 0.11318E-02
  rms(prec ) = 0.12617E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3838
  7.0788  3.0573  2.5139  1.7878  1.7878  1.0964  1.0964  1.0957  1.0957  0.9906
  0.9906  0.7361  0.7361  0.7615  0.7615  0.2159  0.5359  0.5359  0.3733  0.4288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46137.98594187
  -Hartree energ DENC   =    -78148.83291532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.85422915
  PAW double counting   =     82521.11418534   -82124.53691922
  entropy T*S    EENTRO =         0.14976031
  eigenvalues    EBANDS =     -5191.04537141
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.59391829 eV

  energy without entropy =     -846.74367859  energy(sigma->0) =     -846.64383839


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




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



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.9313724E-04  (-0.9658503E-06)
 number of electron     560.0000329 magnetization 
 augmentation part       41.6675477 magnetization 

 Broyden mixing:
  rms(total) = 0.90619E-03    rms(broyden)= 0.90458E-03
  rms(prec ) = 0.11576E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3928
  7.1937  3.1230  2.5313  1.8975  1.8975  1.2374  1.2374  1.1050  1.1050  0.9235
  0.9235  0.7546  0.7546  0.8526  0.8526  0.7651  0.2159  0.5378  0.5378  0.3733
  0.4288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46137.98594187
  -Hartree energ DENC   =    -78148.90788935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.85467912
  PAW double counting   =     82521.78534055   -82125.20841652
  entropy T*S    EENTRO =         0.14973302
  eigenvalues    EBANDS =     -5190.97057110
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.59401142 eV

  energy without entropy =     -846.74374444  energy(sigma->0) =     -846.64392243


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




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



 eigenvalue-minimisations  :  1977
 total energy-change (2. order) :-0.4266073E-04  (-0.6610333E-06)
 number of electron     560.0000329 magnetization 
 augmentation part       41.6675717 magnetization 

 Broyden mixing:
  rms(total) = 0.39380E-03    rms(broyden)= 0.39115E-03
  rms(prec ) = 0.52835E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4666
  7.8396  3.6472  2.5089  2.5089  1.7748  1.2151  1.2151  1.2511  1.2511  0.9511
  0.9511  0.7490  0.7490  0.9083  0.9083  0.8718  0.8718  0.2159  0.5374  0.5374
  0.3733  0.4288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46137.98594187
  -Hartree energ DENC   =    -78148.95708215
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.85504280
  PAW double counting   =     82521.58428936   -82125.00728484
  entropy T*S    EENTRO =         0.14975935
  eigenvalues    EBANDS =     -5190.92189147
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.59405408 eV

  energy without entropy =     -846.74381343  energy(sigma->0) =     -846.64397387


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




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



 eigenvalue-minimisations  :  1941
 total energy-change (2. order) :-0.5156534E-04  (-0.4671825E-06)
 number of electron     560.0000329 magnetization 
 augmentation part       41.6675196 magnetization 

 Broyden mixing:
  rms(total) = 0.32357E-03    rms(broyden)= 0.31937E-03
  rms(prec ) = 0.38589E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4641
  7.9548  3.8592  2.6528  2.5083  1.6382  1.6382  1.2356  1.2356  1.0824  1.0824
  0.9609  0.9609  0.7510  0.7510  0.8641  0.8641  0.7707  0.7707  0.2159  0.5372
  0.5372  0.3733  0.4288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46137.98594187
  -Hartree energ DENC   =    -78148.98853735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.85536680
  PAW double counting   =     82520.23687287   -82123.65973692
  entropy T*S    EENTRO =         0.14971220
  eigenvalues    EBANDS =     -5190.89089612
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.59410565 eV

  energy without entropy =     -846.74381785  energy(sigma->0) =     -846.64400972


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




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



 eigenvalue-minimisations  :  2013
 total energy-change (2. order) :-0.5988513E-05  (-0.2078477E-06)
 number of electron     560.0000329 magnetization 
 augmentation part       41.6675196 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46137.98594187
  -Hartree energ DENC   =    -78148.98455578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.85527621
  PAW double counting   =     82520.20100113   -82123.62375918
  entropy T*S    EENTRO =         0.14967395
  eigenvalues    EBANDS =     -5190.89486083
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.59411164 eV

  energy without entropy =     -846.74378559  energy(sigma->0) =     -846.64400296


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




 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 -90.0892       2 -90.1094       3 -90.1493       4 -89.9217       5 -89.9665
       6 -90.1059       7 -90.2665       8 -90.0504       9 -90.0655      10 -89.6161
      11 -89.9214      12 -90.2135      13 -90.1038      14 -90.0137      15 -90.2154
      16 -90.0709      17 -90.9566      18 -89.9256      19 -90.1846      20 -90.0749
      21 -90.2491      22 -90.0110      23 -89.9991      24 -90.5354      25 -89.9265
      26 -90.3310      27 -90.0868      28 -91.0819      29 -90.6517      30 -90.4001
      31 -90.1274      32 -75.4758      33 -76.0698      34 -75.9853      35 -76.0190
      36 -76.4703      37 -75.9470      38 -75.9804      39 -75.6597      40 -75.9877
      41 -76.1275      42 -76.0087      43 -75.7391      44 -75.9698      45 -76.2297
      46 -75.9455      47 -76.4806      48 -75.4590      49 -75.9389      50 -75.9406
      51 -75.8428      52 -76.4571      53 -76.0725      54 -75.9970      55 -76.1155
      56 -75.9952      57 -76.0862      58 -76.0050      59 -76.1573      60 -75.9416
      61 -75.9130      62 -76.3414      63 -75.4648      64 -76.2521      65 -75.9475
      66 -76.6999      67 -76.5035      68 -76.1997      69 -75.9489      70 -76.3821
      71 -76.0077      72 -76.1974      73 -76.0013      74 -76.3405      75 -76.0111
      76 -76.5031      77 -76.0607      78 -76.1940      79 -75.4634      80 -75.8749
      81 -75.9301      82 -76.3845      83 -76.5084      84 -75.9871      85 -75.9790
      86 -76.7104      87 -76.0182      88 -76.3203      89 -76.0143      90 -76.2447
      91 -75.9482      92 -76.0189      93 -75.9603      94 -75.7000      95 -76.2622
      96 -76.2112      97 -76.1457      98 -76.1420      99 -75.7408     100 -75.8431
     101 -75.9174     102 -38.9559     103 -40.7012     104 -38.9692     105 -40.6802
     106 -38.9381     107 -40.7288     108 -38.9567     109 -40.7349     110 -40.2031
     111 -40.1969     112 -40.4174     113 -40.0016     114 -39.7659     115 -40.1610
     116 -40.2241     117 -40.1590
 
 
 
 E-fermi :  -2.3064     XC(G=0):  -6.1316     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1944      2.00000
      2     -21.6812      2.00000
      3     -21.6191      2.00000
      4     -21.5254      2.00000
      5     -21.4987      2.00000
      6     -21.3752      2.00000
      7     -21.3733      2.00000
      8     -21.3471      2.00000
      9     -21.3167      2.00000
     10     -21.2802      2.00000
     11     -21.2683      2.00000
     12     -21.2509      2.00000
     13     -21.1713      2.00000
     14     -21.1100      2.00000
     15     -21.0012      2.00000
     16     -20.9633      2.00000
     17     -20.9213      2.00000
     18     -20.9067      2.00000
     19     -20.8127      2.00000
     20     -20.7958      2.00000
     21     -20.7705      2.00000
     22     -20.7641      2.00000
     23     -20.7497      2.00000
     24     -20.6886      2.00000
     25     -20.5769      2.00000
     26     -20.5169      2.00000
     27     -20.4419      2.00000
     28     -20.4004      2.00000
     29     -20.3384      2.00000
     30     -20.3217      2.00000
     31     -20.3097      2.00000
     32     -20.2761      2.00000
     33     -20.2394      2.00000
     34     -20.1718      2.00000
     35     -20.1460      2.00000
     36     -20.1174      2.00000
     37     -20.1010      2.00000
     38     -20.0705      2.00000
     39     -20.0539      2.00000
     40     -20.0246      2.00000
     41     -20.0130      2.00000
     42     -19.9372      2.00000
     43     -19.9245      2.00000
     44     -19.9233      2.00000
     45     -19.8755      2.00000
     46     -19.8492      2.00000
     47     -19.8282      2.00000
     48     -19.8075      2.00000
     49     -19.7960      2.00000
     50     -19.7413      2.00000
     51     -19.7312      2.00000
     52     -19.7240      2.00000
     53     -19.7026      2.00000
     54     -19.6858      2.00000
     55     -19.6678      2.00000
     56     -19.6646      2.00000
     57     -19.6613      2.00000
     58     -19.6526      2.00000
     59     -19.6374      2.00000
     60     -19.6367      2.00000
     61     -19.6267      2.00000
     62     -19.6189      2.00000
     63     -19.6154      2.00000
     64     -19.5976      2.00000
     65     -19.5827      2.00000
     66     -19.5701      2.00000
     67     -19.5603      2.00000
     68     -19.5498      2.00000
     69     -19.5470      2.00000
     70     -19.4188      2.00000
     71     -11.5281      2.00000
     72     -11.0951      2.00000
     73     -11.0122      2.00000
     74     -10.7629      2.00000
     75     -10.7517      2.00000
     76     -10.7144      2.00000
     77     -10.6936      2.00000
     78     -10.6546      2.00000
     79     -10.6222      2.00000
     80     -10.4840      2.00000
     81     -10.3288      2.00000
     82      -9.9672      2.00000
     83      -9.9521      2.00000
     84      -9.8853      2.00000
     85      -9.7761      2.00000
     86      -9.7655      2.00000
     87      -9.7425      2.00000
     88      -9.6838      2.00000
     89      -9.6710      2.00000
     90      -9.5823      2.00000
     91      -9.5578      2.00000
     92      -9.2368      2.00000
     93      -9.0027      2.00000
     94      -8.8999      2.00000
     95      -8.8631      2.00000
     96      -8.7968      2.00000
     97      -8.7402      2.00000
     98      -8.7217      2.00000
     99      -8.6201      2.00000
    100      -8.5681      2.00000
    101      -8.5368      2.00000
    102      -8.4982      2.00000
    103      -8.4102      2.00000
    104      -8.3536      2.00000
    105      -8.2975      2.00000
    106      -8.2275      2.00000
    107      -8.1393      2.00000
    108      -8.1179      2.00000
    109      -8.0330      2.00000
    110      -8.0192      2.00000
    111      -8.0109      2.00000
    112      -7.9882      2.00000
    113      -7.9000      2.00000
    114      -7.8802      2.00000
    115      -7.8724      2.00000
    116      -7.8331      2.00000
    117      -7.8159      2.00000
    118      -7.7999      2.00000
    119      -7.7433      2.00000
    120      -7.7171      2.00000
    121      -7.6928      2.00000
    122      -7.6458      2.00000
    123      -7.6453      2.00000
    124      -7.6036      2.00000
    125      -7.5543      2.00000
    126      -7.5303      2.00000
    127      -7.5094      2.00000
    128      -7.4756      2.00000
    129      -7.4596      2.00000
    130      -7.4227      2.00000
    131      -7.4009      2.00000
    132      -7.3959      2.00000
    133      -7.3424      2.00000
    134      -7.3317      2.00000
    135      -7.3296      2.00000
    136      -7.2396      2.00000
    137      -7.1894      2.00000
    138      -7.1728      2.00000
    139      -6.9609      2.00000
    140      -6.8688      2.00000
    141      -6.7131      2.00000
    142      -6.3522      2.00000
    143      -6.0591      2.00000
    144      -5.8123      2.00000
    145      -5.7399      2.00000
    146      -5.6623      2.00000
    147      -5.6602      2.00000
    148      -5.5851      2.00000
    149      -5.4963      2.00000
    150      -5.4634      2.00000
    151      -5.4188      2.00000
    152      -5.4031      2.00000
    153      -5.3811      2.00000
    154      -5.3464      2.00000
    155      -5.3310      2.00000
    156      -5.2831      2.00000
    157      -5.2702      2.00000
    158      -5.2677      2.00000
    159      -5.2408      2.00000
    160      -5.2130      2.00000
    161      -5.1907      2.00000
    162      -5.1541      2.00000
    163      -5.1356      2.00000
    164      -5.1225      2.00000
    165      -5.1050      2.00000
    166      -5.0833      2.00000
    167      -5.0267      2.00000
    168      -4.9915      2.00000
    169      -4.9570      2.00000
    170      -4.9279      2.00000
    171      -4.9039      2.00000
    172      -4.8845      2.00000
    173      -4.8665      2.00000
    174      -4.8276      2.00000
    175      -4.8217      2.00000
    176      -4.8056      2.00000
    177      -4.7792      2.00000
    178      -4.7544      2.00000
    179      -4.7069      2.00000
    180      -4.6989      2.00000
    181      -4.6660      2.00000
    182      -4.6418      2.00000
    183      -4.6340      2.00000
    184      -4.6162      2.00000
    185      -4.5795      2.00000
    186      -4.5597      2.00000
    187      -4.5408      2.00000
    188      -4.5339      2.00000
    189      -4.5330      2.00000
    190      -4.5115      2.00000
    191      -4.4919      2.00000
    192      -4.4425      2.00000
    193      -4.4277      2.00000
    194      -4.4118      2.00000
    195      -4.4000      2.00000
    196      -4.3914      2.00000
    197      -4.3444      2.00000
    198      -4.3334      2.00000
    199      -4.3239      2.00000
    200      -4.2712      2.00000
    201      -4.2451      2.00000
    202      -4.2060      2.00000
    203      -4.1785      2.00000
    204      -4.1556      2.00000
    205      -4.1417      2.00000
    206      -4.1253      2.00000
    207      -4.1100      2.00000
    208      -4.0764      2.00000
    209      -4.0608      2.00000
    210      -4.0416      2.00000
    211      -4.0341      2.00000
    212      -4.0168      2.00000
    213      -3.9750      2.00000
    214      -3.9021      2.00000
    215      -3.8817      2.00000
    216      -3.8628      2.00000
    217      -3.8344      2.00000
    218      -3.8057      2.00000
    219      -3.7796      2.00000
    220      -3.7683      2.00000
    221      -3.7579      2.00000
    222      -3.7280      2.00000
    223      -3.7069      2.00000
    224      -3.6833      2.00000
    225      -3.6561      2.00000
    226      -3.6252      2.00000
    227      -3.6123      2.00000
    228      -3.5930      2.00000
    229      -3.5901      2.00000
    230      -3.5681      2.00000
    231      -3.5575      2.00000
    232      -3.5485      2.00000
    233      -3.5369      2.00000
    234      -3.4820      2.00000
    235      -3.4733      2.00000
    236      -3.4208      2.00000
    237      -3.4106      2.00000
    238      -3.4002      2.00000
    239      -3.3735      2.00000
    240      -3.3643      2.00000
    241      -3.3568      2.00000
    242      -3.3145      2.00000
    243      -3.2948      2.00000
    244      -3.2727      2.00000
    245      -3.2470      2.00000
    246      -3.2138      2.00000
    247      -3.1906      2.00000
    248      -3.1645      2.00000
    249      -3.1533      2.00000
    250      -3.1465      2.00000
    251      -3.1212      2.00000
    252      -3.1014      2.00000
    253      -3.0790      2.00000
    254      -3.0440      2.00000
    255      -3.0165      2.00001
    256      -3.0012      2.00001
    257      -2.9941      2.00001
    258      -2.9619      2.00004
    259      -2.9585      2.00004
    260      -2.9424      2.00007
    261      -2.9305      2.00009
    262      -2.9011      2.00022
    263      -2.8809      2.00037
    264      -2.8553      2.00073
    265      -2.8488      2.00085
    266      -2.8075      2.00226
    267      -2.7519      2.00717
    268      -2.7308      2.01056
    269      -2.6940      2.01942
    270      -2.6641      2.02974
    271      -2.6567      2.03271
    272      -2.6085      2.05436
    273      -2.5556      2.07078
    274      -2.5476      2.07080
    275      -2.5042      2.04792
    276      -2.4878      2.02521
    277      -2.4574      1.95517
    278      -2.4320      1.86426
    279      -2.4066      1.74154
    280      -2.3965      1.68346
    281       2.6944     -0.00000
    282       3.1090      0.00000
    283       3.6540      0.00000
    284       4.0500      0.00000
    285       4.3648      0.00000
    286       4.3837      0.00000
    287       4.4661      0.00000
    288       4.5806      0.00000
    289       4.6609      0.00000
    290       4.8628      0.00000
    291       4.9946      0.00000
    292       5.0771      0.00000
    293       5.1046      0.00000
    294       5.2607      0.00000
    295       5.2962      0.00000
    296       5.3514      0.00000
    297       5.3970      0.00000
    298       5.4553      0.00000
    299       5.5098      0.00000
    300       5.5576      0.00000
    301       5.5778      0.00000
    302       5.7398      0.00000
    303       5.7868      0.00000
    304       5.8252      0.00000
    305       5.8843      0.00000
    306       5.9593      0.00000
    307       6.0301      0.00000
    308       6.1281      0.00000
    309       6.1461      0.00000
    310       6.2369      0.00000
    311       6.2435      0.00000
    312       6.2783      0.00000
    313       6.3315      0.00000
    314       6.3784      0.00000
    315       6.4264      0.00000
    316       6.4402      0.00000
    317       6.4769      0.00000
    318       6.5016      0.00000
    319       6.5530      0.00000
    320       6.5699      0.00000
    321       6.6184      0.00000
    322       6.6306      0.00000
    323       6.6401      0.00000
    324       6.7096      0.00000
    325       6.7318      0.00000
    326       6.7860      0.00000
    327       6.7957      0.00000
    328       6.8201      0.00000
    329       6.8570      0.00000
    330       6.8953      0.00000
    331       6.9264      0.00000
    332       6.9445      0.00000
    333       6.9566      0.00000
    334       7.0076      0.00000
    335       7.0224      0.00000
    336       7.0738      0.00000
    337       7.1051      0.00000
    338       7.1207      0.00000
    339       7.1328      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1753      2.00000
      2     -21.7166      2.00000
      3     -21.5866      2.00000
      4     -21.5282      2.00000
      5     -21.4605      2.00000
      6     -21.4487      2.00000
      7     -21.4053      2.00000
      8     -21.3368      2.00000
      9     -21.2784      2.00000
     10     -21.2584      2.00000
     11     -21.2330      2.00000
     12     -21.1898      2.00000
     13     -21.1523      2.00000
     14     -21.1374      2.00000
     15     -21.1214      2.00000
     16     -21.0796      2.00000
     17     -21.0260      2.00000
     18     -20.9715      2.00000
     19     -20.7898      2.00000
     20     -20.7720      2.00000
     21     -20.7387      2.00000
     22     -20.7162      2.00000
     23     -20.6576      2.00000
     24     -20.6204      2.00000
     25     -20.4979      2.00000
     26     -20.4777      2.00000
     27     -20.4472      2.00000
     28     -20.4253      2.00000
     29     -20.4081      2.00000
     30     -20.3680      2.00000
     31     -20.2701      2.00000
     32     -20.2321      2.00000
     33     -20.1756      2.00000
     34     -20.1577      2.00000
     35     -20.1525      2.00000
     36     -20.1461      2.00000
     37     -20.1216      2.00000
     38     -20.0614      2.00000
     39     -20.0412      2.00000
     40     -20.0187      2.00000
     41     -19.9785      2.00000
     42     -19.9417      2.00000
     43     -19.9086      2.00000
     44     -19.8883      2.00000
     45     -19.8713      2.00000
     46     -19.8587      2.00000
     47     -19.8370      2.00000
     48     -19.8271      2.00000
     49     -19.7792      2.00000
     50     -19.7749      2.00000
     51     -19.7534      2.00000
     52     -19.7211      2.00000
     53     -19.7080      2.00000
     54     -19.7017      2.00000
     55     -19.6841      2.00000
     56     -19.6680      2.00000
     57     -19.6598      2.00000
     58     -19.6562      2.00000
     59     -19.6470      2.00000
     60     -19.6395      2.00000
     61     -19.6370      2.00000
     62     -19.6297      2.00000
     63     -19.6250      2.00000
     64     -19.6103      2.00000
     65     -19.5962      2.00000
     66     -19.5693      2.00000
     67     -19.5643      2.00000
     68     -19.5502      2.00000
     69     -19.5474      2.00000
     70     -19.4156      2.00000
     71     -11.2985      2.00000
     72     -11.2071      2.00000
     73     -10.9977      2.00000
     74     -10.8989      2.00000
     75     -10.8489      2.00000
     76     -10.6834      2.00000
     77     -10.5227      2.00000
     78     -10.4935      2.00000
     79     -10.4500      2.00000
     80     -10.4125      2.00000
     81     -10.3754      2.00000
     82     -10.3340      2.00000
     83     -10.3008      2.00000
     84     -10.1767      2.00000
     85      -9.8495      2.00000
     86      -9.7947      2.00000
     87      -9.7882      2.00000
     88      -9.6678      2.00000
     89      -9.3021      2.00000
     90      -9.1581      2.00000
     91      -9.1289      2.00000
     92      -9.0599      2.00000
     93      -9.0570      2.00000
     94      -9.0291      2.00000
     95      -8.9988      2.00000
     96      -8.9176      2.00000
     97      -8.8893      2.00000
     98      -8.7876      2.00000
     99      -8.7323      2.00000
    100      -8.6874      2.00000
    101      -8.5580      2.00000
    102      -8.5013      2.00000
    103      -8.3851      2.00000
    104      -8.3456      2.00000
    105      -8.2567      2.00000
    106      -8.2322      2.00000
    107      -8.1412      2.00000
    108      -8.0645      2.00000
    109      -8.0461      2.00000
    110      -8.0182      2.00000
    111      -8.0145      2.00000
    112      -8.0047      2.00000
    113      -7.9349      2.00000
    114      -7.8651      2.00000
    115      -7.8378      2.00000
    116      -7.8188      2.00000
    117      -7.8084      2.00000
    118      -7.7701      2.00000
    119      -7.7457      2.00000
    120      -7.7010      2.00000
    121      -7.6667      2.00000
    122      -7.5995      2.00000
    123      -7.5976      2.00000
    124      -7.5570      2.00000
    125      -7.5520      2.00000
    126      -7.5341      2.00000
    127      -7.5055      2.00000
    128      -7.4857      2.00000
    129      -7.4711      2.00000
    130      -7.4475      2.00000
    131      -7.4064      2.00000
    132      -7.3889      2.00000
    133      -7.3714      2.00000
    134      -7.3463      2.00000
    135      -7.3356      2.00000
    136      -7.2863      2.00000
    137      -7.2452      2.00000
    138      -7.2185      2.00000
    139      -6.9188      2.00000
    140      -6.8619      2.00000
    141      -6.6984      2.00000
    142      -6.4004      2.00000
    143      -5.9899      2.00000
    144      -5.8461      2.00000
    145      -5.7139      2.00000
    146      -5.7001      2.00000
    147      -5.6938      2.00000
    148      -5.5709      2.00000
    149      -5.5470      2.00000
    150      -5.4460      2.00000
    151      -5.4392      2.00000
    152      -5.4074      2.00000
    153      -5.3808      2.00000
    154      -5.3548      2.00000
    155      -5.3062      2.00000
    156      -5.2712      2.00000
    157      -5.2198      2.00000
    158      -5.2141      2.00000
    159      -5.1907      2.00000
    160      -5.1793      2.00000
    161      -5.1607      2.00000
    162      -5.1305      2.00000
    163      -5.1167      2.00000
    164      -5.0837      2.00000
    165      -5.0652      2.00000
    166      -5.0610      2.00000
    167      -5.0374      2.00000
    168      -5.0135      2.00000
    169      -4.9713      2.00000
    170      -4.9607      2.00000
    171      -4.9352      2.00000
    172      -4.9201      2.00000
    173      -4.9117      2.00000
    174      -4.8917      2.00000
    175      -4.8735      2.00000
    176      -4.8349      2.00000
    177      -4.8224      2.00000
    178      -4.7496      2.00000
    179      -4.7331      2.00000
    180      -4.7034      2.00000
    181      -4.6919      2.00000
    182      -4.6594      2.00000
    183      -4.6210      2.00000
    184      -4.6026      2.00000
    185      -4.5874      2.00000
    186      -4.5587      2.00000
    187      -4.5535      2.00000
    188      -4.5238      2.00000
    189      -4.5076      2.00000
    190      -4.4680      2.00000
    191      -4.4607      2.00000
    192      -4.4390      2.00000
    193      -4.4196      2.00000
    194      -4.3956      2.00000
    195      -4.3876      2.00000
    196      -4.3650      2.00000
    197      -4.3236      2.00000
    198      -4.2817      2.00000
    199      -4.2729      2.00000
    200      -4.2650      2.00000
    201      -4.2437      2.00000
    202      -4.2009      2.00000
    203      -4.1743      2.00000
    204      -4.1298      2.00000
    205      -4.1142      2.00000
    206      -4.0875      2.00000
    207      -4.0800      2.00000
    208      -4.0413      2.00000
    209      -4.0318      2.00000
    210      -4.0083      2.00000
    211      -3.9910      2.00000
    212      -3.9612      2.00000
    213      -3.9521      2.00000
    214      -3.9451      2.00000
    215      -3.9268      2.00000
    216      -3.9025      2.00000
    217      -3.8705      2.00000
    218      -3.8418      2.00000
    219      -3.8001      2.00000
    220      -3.7923      2.00000
    221      -3.7754      2.00000
    222      -3.7456      2.00000
    223      -3.7341      2.00000
    224      -3.7160      2.00000
    225      -3.7052      2.00000
    226      -3.6691      2.00000
    227      -3.6623      2.00000
    228      -3.6283      2.00000
    229      -3.6121      2.00000
    230      -3.5939      2.00000
    231      -3.5683      2.00000
    232      -3.5614      2.00000
    233      -3.5497      2.00000
    234      -3.5088      2.00000
    235      -3.4966      2.00000
    236      -3.4526      2.00000
    237      -3.4351      2.00000
    238      -3.4190      2.00000
    239      -3.3938      2.00000
    240      -3.3830      2.00000
    241      -3.3297      2.00000
    242      -3.2810      2.00000
    243      -3.2494      2.00000
    244      -3.2420      2.00000
    245      -3.2317      2.00000
    246      -3.2089      2.00000
    247      -3.1688      2.00000
    248      -3.1597      2.00000
    249      -3.1409      2.00000
    250      -3.1346      2.00000
    251      -3.0992      2.00000
    252      -3.0711      2.00000
    253      -3.0542      2.00000
    254      -3.0444      2.00000
    255      -3.0154      2.00001
    256      -2.9984      2.00001
    257      -2.9759      2.00002
    258      -2.9678      2.00003
    259      -2.9374      2.00008
    260      -2.9208      2.00012
    261      -2.9146      2.00015
    262      -2.8830      2.00035
    263      -2.8667      2.00054
    264      -2.8402      2.00105
    265      -2.8123      2.00203
    266      -2.8088      2.00219
    267      -2.7608      2.00603
    268      -2.7188      2.01302
    269      -2.7097      2.01515
    270      -2.6902      2.02060
    271      -2.6111      2.05317
    272      -2.6069      2.05507
    273      -2.5826      2.06489
    274      -2.5530      2.07089
    275      -2.5255      2.06484
    276      -2.4944      2.03541
    277      -2.4911      2.03048
    278      -2.4635      1.97257
    279      -2.4478      1.92469
    280      -2.4166      1.79349
    281       2.9566     -0.00000
    282       3.5234      0.00000
    283       3.6075      0.00000
    284       3.8046      0.00000
    285       4.0393      0.00000
    286       4.2264      0.00000
    287       4.4501      0.00000
    288       4.6501      0.00000
    289       4.7012      0.00000
    290       4.7249      0.00000
    291       4.7856      0.00000
    292       4.8896      0.00000
    293       5.0550      0.00000
    294       5.1279      0.00000
    295       5.1830      0.00000
    296       5.3317      0.00000
    297       5.4779      0.00000
    298       5.5694      0.00000
    299       5.6373      0.00000
    300       5.6487      0.00000
    301       5.7657      0.00000
    302       5.7939      0.00000
    303       5.8324      0.00000
    304       5.9185      0.00000
    305       5.9610      0.00000
    306       5.9960      0.00000
    307       6.0425      0.00000
    308       6.1196      0.00000
    309       6.1843      0.00000
    310       6.2179      0.00000
    311       6.2206      0.00000
    312       6.2505      0.00000
    313       6.2966      0.00000
    314       6.3471      0.00000
    315       6.4332      0.00000
    316       6.4583      0.00000
    317       6.4838      0.00000
    318       6.5528      0.00000
    319       6.5981      0.00000
    320       6.6161      0.00000
    321       6.6681      0.00000
    322       6.6912      0.00000
    323       6.7092      0.00000
    324       6.7543      0.00000
    325       6.7698      0.00000
    326       6.8093      0.00000
    327       6.8348      0.00000
    328       6.8540      0.00000
    329       6.8722      0.00000
    330       6.9033      0.00000
    331       6.9289      0.00000
    332       6.9447      0.00000
    333       6.9749      0.00000
    334       6.9873      0.00000
    335       7.0197      0.00000
    336       7.0407      0.00000
    337       7.0612      0.00000
    338       7.1157      0.00000
    339       7.1416      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.1820      2.00000
      2     -21.6659      2.00000
      3     -21.5784      2.00000
      4     -21.5396      2.00000
      5     -21.4966      2.00000
      6     -21.4567      2.00000
      7     -21.4331      2.00000
      8     -21.3003      2.00000
      9     -21.2414      2.00000
     10     -21.2313      2.00000
     11     -21.2202      2.00000
     12     -21.2145      2.00000
     13     -21.1907      2.00000
     14     -21.1233      2.00000
     15     -21.1151      2.00000
     16     -21.1090      2.00000
     17     -21.1062      2.00000
     18     -20.9089      2.00000
     19     -20.8289      2.00000
     20     -20.7983      2.00000
     21     -20.7558      2.00000
     22     -20.6658      2.00000
     23     -20.6356      2.00000
     24     -20.5544      2.00000
     25     -20.5101      2.00000
     26     -20.4832      2.00000
     27     -20.4577      2.00000
     28     -20.4205      2.00000
     29     -20.4014      2.00000
     30     -20.3834      2.00000
     31     -20.3011      2.00000
     32     -20.2189      2.00000
     33     -20.1980      2.00000
     34     -20.1962      2.00000
     35     -20.1866      2.00000
     36     -20.1465      2.00000
     37     -20.0921      2.00000
     38     -20.0528      2.00000
     39     -20.0285      2.00000
     40     -19.9903      2.00000
     41     -19.9646      2.00000
     42     -19.9250      2.00000
     43     -19.9160      2.00000
     44     -19.8923      2.00000
     45     -19.8790      2.00000
     46     -19.8451      2.00000
     47     -19.8232      2.00000
     48     -19.8050      2.00000
     49     -19.7848      2.00000
     50     -19.7526      2.00000
     51     -19.7317      2.00000
     52     -19.7205      2.00000
     53     -19.7099      2.00000
     54     -19.6989      2.00000
     55     -19.6760      2.00000
     56     -19.6646      2.00000
     57     -19.6634      2.00000
     58     -19.6575      2.00000
     59     -19.6557      2.00000
     60     -19.6448      2.00000
     61     -19.6193      2.00000
     62     -19.6134      2.00000
     63     -19.6084      2.00000
     64     -19.6070      2.00000
     65     -19.6048      2.00000
     66     -19.6020      2.00000
     67     -19.5952      2.00000
     68     -19.5925      2.00000
     69     -19.5674      2.00000
     70     -19.4122      2.00000
     71     -11.3259      2.00000
     72     -11.2626      2.00000
     73     -11.0335      2.00000
     74     -10.9137      2.00000
     75     -10.7104      2.00000
     76     -10.6376      2.00000
     77     -10.5358      2.00000
     78     -10.4516      2.00000
     79     -10.4208      2.00000
     80     -10.3678      2.00000
     81     -10.3602      2.00000
     82     -10.3509      2.00000
     83     -10.3154      2.00000
     84     -10.2607      2.00000
     85      -9.9138      2.00000
     86      -9.8967      2.00000
     87      -9.6848      2.00000
     88      -9.6472      2.00000
     89      -9.2780      2.00000
     90      -9.1324      2.00000
     91      -9.1268      2.00000
     92      -9.0792      2.00000
     93      -9.0439      2.00000
     94      -9.0352      2.00000
     95      -8.9782      2.00000
     96      -8.9688      2.00000
     97      -8.9063      2.00000
     98      -8.7195      2.00000
     99      -8.6367      2.00000
    100      -8.4978      2.00000
    101      -8.4534      2.00000
    102      -8.4447      2.00000
    103      -8.4164      2.00000
    104      -8.3890      2.00000
    105      -8.3712      2.00000
    106      -8.2794      2.00000
    107      -8.2656      2.00000
    108      -8.2224      2.00000
    109      -8.2060      2.00000
    110      -8.0845      2.00000
    111      -8.0041      2.00000
    112      -7.9647      2.00000
    113      -7.9364      2.00000
    114      -7.8736      2.00000
    115      -7.8436      2.00000
    116      -7.8172      2.00000
    117      -7.7848      2.00000
    118      -7.7762      2.00000
    119      -7.7198      2.00000
    120      -7.6676      2.00000
    121      -7.6457      2.00000
    122      -7.6236      2.00000
    123      -7.5892      2.00000
    124      -7.5679      2.00000
    125      -7.5576      2.00000
    126      -7.5413      2.00000
    127      -7.5291      2.00000
    128      -7.5117      2.00000
    129      -7.4616      2.00000
    130      -7.4415      2.00000
    131      -7.4191      2.00000
    132      -7.3969      2.00000
    133      -7.3924      2.00000
    134      -7.3373      2.00000
    135      -7.2899      2.00000
    136      -7.2780      2.00000
    137      -7.2471      2.00000
    138      -7.1807      2.00000
    139      -6.9573      2.00000
    140      -6.8641      2.00000
    141      -6.7187      2.00000
    142      -6.3476      2.00000
    143      -6.0160      2.00000
    144      -5.8223      2.00000
    145      -5.6748      2.00000
    146      -5.6327      2.00000
    147      -5.5132      2.00000
    148      -5.4949      2.00000
    149      -5.4880      2.00000
    150      -5.4557      2.00000
    151      -5.4169      2.00000
    152      -5.4056      2.00000
    153      -5.3808      2.00000
    154      -5.3748      2.00000
    155      -5.3506      2.00000
    156      -5.3202      2.00000
    157      -5.3057      2.00000
    158      -5.2896      2.00000
    159      -5.2235      2.00000
    160      -5.2118      2.00000
    161      -5.1834      2.00000
    162      -5.1471      2.00000
    163      -5.1026      2.00000
    164      -5.0726      2.00000
    165      -5.0462      2.00000
    166      -5.0331      2.00000
    167      -5.0173      2.00000
    168      -4.9960      2.00000
    169      -4.9534      2.00000
    170      -4.9442      2.00000
    171      -4.9247      2.00000
    172      -4.9062      2.00000
    173      -4.8949      2.00000
    174      -4.8865      2.00000
    175      -4.8215      2.00000
    176      -4.7982      2.00000
    177      -4.7776      2.00000
    178      -4.7445      2.00000
    179      -4.7376      2.00000
    180      -4.7096      2.00000
    181      -4.6876      2.00000
    182      -4.6714      2.00000
    183      -4.6446      2.00000
    184      -4.6350      2.00000
    185      -4.6026      2.00000
    186      -4.5927      2.00000
    187      -4.5797      2.00000
    188      -4.5616      2.00000
    189      -4.5352      2.00000
    190      -4.5241      2.00000
    191      -4.4882      2.00000
    192      -4.4550      2.00000
    193      -4.4306      2.00000
    194      -4.4030      2.00000
    195      -4.3935      2.00000
    196      -4.3696      2.00000
    197      -4.3360      2.00000
    198      -4.3219      2.00000
    199      -4.2804      2.00000
    200      -4.2614      2.00000
    201      -4.2106      2.00000
    202      -4.1837      2.00000
    203      -4.1426      2.00000
    204      -4.1285      2.00000
    205      -4.0989      2.00000
    206      -4.0760      2.00000
    207      -4.0731      2.00000
    208      -4.0537      2.00000
    209      -4.0389      2.00000
    210      -4.0211      2.00000
    211      -4.0025      2.00000
    212      -3.9651      2.00000
    213      -3.9443      2.00000
    214      -3.9264      2.00000
    215      -3.9152      2.00000
    216      -3.9020      2.00000
    217      -3.8555      2.00000
    218      -3.8448      2.00000
    219      -3.8263      2.00000
    220      -3.7952      2.00000
    221      -3.7723      2.00000
    222      -3.7480      2.00000
    223      -3.7422      2.00000
    224      -3.7251      2.00000
    225      -3.6749      2.00000
    226      -3.6651      2.00000
    227      -3.6627      2.00000
    228      -3.6179      2.00000
    229      -3.6020      2.00000
    230      -3.5894      2.00000
    231      -3.5480      2.00000
    232      -3.5444      2.00000
    233      -3.5184      2.00000
    234      -3.4996      2.00000
    235      -3.4473      2.00000
    236      -3.4368      2.00000
    237      -3.4263      2.00000
    238      -3.4093      2.00000
    239      -3.3458      2.00000
    240      -3.3348      2.00000
    241      -3.3016      2.00000
    242      -3.2782      2.00000
    243      -3.2588      2.00000
    244      -3.2384      2.00000
    245      -3.2089      2.00000
    246      -3.1980      2.00000
    247      -3.1895      2.00000
    248      -3.1831      2.00000
    249      -3.1489      2.00000
    250      -3.1359      2.00000
    251      -3.1297      2.00000
    252      -3.1085      2.00000
    253      -3.0881      2.00000
    254      -3.0574      2.00000
    255      -3.0482      2.00000
    256      -3.0379      2.00000
    257      -3.0036      2.00001
    258      -2.9805      2.00002
    259      -2.9663      2.00003
    260      -2.9477      2.00006
    261      -2.9049      2.00019
    262      -2.8864      2.00032
    263      -2.8663      2.00055
    264      -2.8514      2.00080
    265      -2.8191      2.00173
    266      -2.8000      2.00267
    267      -2.7806      2.00404
    268      -2.7376      2.00935
    269      -2.7205      2.01264
    270      -2.6796      2.02406
    271      -2.6286      2.04512
    272      -2.6057      2.05562
    273      -2.5996      2.05828
    274      -2.5463      2.07072
    275      -2.5178      2.06015
    276      -2.5058      2.04960
    277      -2.4527      1.94096
    278      -2.4314      1.86192
    279      -2.4284      1.84874
    280      -2.4187      1.80380
    281       3.1831      0.00000
    282       3.3666      0.00000
    283       3.5834      0.00000
    284       3.6038      0.00000
    285       4.0978      0.00000
    286       4.2258      0.00000
    287       4.3708      0.00000
    288       4.6315      0.00000
    289       4.6656      0.00000
    290       4.7063      0.00000
    291       4.8811      0.00000
    292       4.9057      0.00000
    293       5.1156      0.00000
    294       5.1640      0.00000
    295       5.2882      0.00000
    296       5.3505      0.00000
    297       5.5097      0.00000
    298       5.5888      0.00000
    299       5.6445      0.00000
    300       5.6668      0.00000
    301       5.7310      0.00000
    302       5.7393      0.00000
    303       5.7865      0.00000
    304       5.8411      0.00000
    305       5.9048      0.00000
    306       5.9589      0.00000
    307       5.9977      0.00000
    308       6.0752      0.00000
    309       6.1553      0.00000
    310       6.1879      0.00000
    311       6.2616      0.00000
    312       6.2739      0.00000
    313       6.3005      0.00000
    314       6.4115      0.00000
    315       6.4462      0.00000
    316       6.4827      0.00000
    317       6.5035      0.00000
    318       6.5169      0.00000
    319       6.5500      0.00000
    320       6.5766      0.00000
    321       6.6469      0.00000
    322       6.6798      0.00000
    323       6.6887      0.00000
    324       6.7338      0.00000
    325       6.7837      0.00000
    326       6.7848      0.00000
    327       6.8509      0.00000
    328       6.8788      0.00000
    329       6.9095      0.00000
    330       6.9314      0.00000
    331       6.9572      0.00000
    332       6.9779      0.00000
    333       7.0139      0.00000
    334       7.0222      0.00000
    335       7.0621      0.00000
    336       7.1016      0.00000
    337       7.1100      0.00000
    338       7.1430      0.00000
    339       7.1631      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.1644      2.00000
      2     -21.6795      2.00000
      3     -21.5530      2.00000
      4     -21.5114      2.00000
      5     -21.4656      2.00000
      6     -21.4296      2.00000
      7     -21.4057      2.00000
      8     -21.3833      2.00000
      9     -21.3745      2.00000
     10     -21.3388      2.00000
     11     -21.2822      2.00000
     12     -21.2207      2.00000
     13     -21.1676      2.00000
     14     -21.0975      2.00000
     15     -21.0804      2.00000
     16     -21.0438      2.00000
     17     -20.9534      2.00000
     18     -20.9141      2.00000
     19     -20.8923      2.00000
     20     -20.7987      2.00000
     21     -20.7598      2.00000
     22     -20.7421      2.00000
     23     -20.6594      2.00000
     24     -20.5735      2.00000
     25     -20.5353      2.00000
     26     -20.5065      2.00000
     27     -20.4329      2.00000
     28     -20.3990      2.00000
     29     -20.3361      2.00000
     30     -20.3027      2.00000
     31     -20.2694      2.00000
     32     -20.2171      2.00000
     33     -20.1989      2.00000
     34     -20.1642      2.00000
     35     -20.1195      2.00000
     36     -20.0869      2.00000
     37     -20.0528      2.00000
     38     -20.0181      2.00000
     39     -20.0114      2.00000
     40     -20.0011      2.00000
     41     -19.9928      2.00000
     42     -19.9829      2.00000
     43     -19.9361      2.00000
     44     -19.9307      2.00000
     45     -19.8775      2.00000
     46     -19.8438      2.00000
     47     -19.8359      2.00000
     48     -19.8239      2.00000
     49     -19.7857      2.00000
     50     -19.7798      2.00000
     51     -19.7518      2.00000
     52     -19.7161      2.00000
     53     -19.7066      2.00000
     54     -19.7030      2.00000
     55     -19.6801      2.00000
     56     -19.6700      2.00000
     57     -19.6670      2.00000
     58     -19.6589      2.00000
     59     -19.6490      2.00000
     60     -19.6460      2.00000
     61     -19.6387      2.00000
     62     -19.6268      2.00000
     63     -19.6217      2.00000
     64     -19.6127      2.00000
     65     -19.6037      2.00000
     66     -19.5980      2.00000
     67     -19.5973      2.00000
     68     -19.5921      2.00000
     69     -19.5844      2.00000
     70     -19.4077      2.00000
     71     -11.1592      2.00000
     72     -11.0207      2.00000
     73     -10.9557      2.00000
     74     -10.9296      2.00000
     75     -10.8992      2.00000
     76     -10.7362      2.00000
     77     -10.6861      2.00000
     78     -10.6365      2.00000
     79     -10.5805      2.00000
     80     -10.5462      2.00000
     81     -10.3462      2.00000
     82     -10.2123      2.00000
     83     -10.1953      2.00000
     84     -10.1557      2.00000
     85      -9.8167      2.00000
     86      -9.7693      2.00000
     87      -9.7316      2.00000
     88      -9.5848      2.00000
     89      -9.3672      2.00000
     90      -9.2911      2.00000
     91      -9.2368      2.00000
     92      -9.1276      2.00000
     93      -9.0238      2.00000
     94      -8.9552      2.00000
     95      -8.9230      2.00000
     96      -8.8244      2.00000
     97      -8.7495      2.00000
     98      -8.6228      2.00000
     99      -8.6207      2.00000
    100      -8.6034      2.00000
    101      -8.5657      2.00000
    102      -8.4469      2.00000
    103      -8.4404      2.00000
    104      -8.4170      2.00000
    105      -8.3757      2.00000
    106      -8.3253      2.00000
    107      -8.2938      2.00000
    108      -8.2675      2.00000
    109      -8.2380      2.00000
    110      -8.0779      2.00000
    111      -8.0050      2.00000
    112      -7.9701      2.00000
    113      -7.9025      2.00000
    114      -7.8971      2.00000
    115      -7.7632      2.00000
    116      -7.7508      2.00000
    117      -7.7463      2.00000
    118      -7.7243      2.00000
    119      -7.7141      2.00000
    120      -7.6803      2.00000
    121      -7.6595      2.00000
    122      -7.6328      2.00000
    123      -7.6146      2.00000
    124      -7.5866      2.00000
    125      -7.5491      2.00000
    126      -7.5204      2.00000
    127      -7.5056      2.00000
    128      -7.4985      2.00000
    129      -7.4821      2.00000
    130      -7.4629      2.00000
    131      -7.4416      2.00000
    132      -7.4097      2.00000
    133      -7.3764      2.00000
    134      -7.3640      2.00000
    135      -7.3177      2.00000
    136      -7.2985      2.00000
    137      -7.2751      2.00000
    138      -7.2068      2.00000
    139      -6.9032      2.00000
    140      -6.8589      2.00000
    141      -6.7162      2.00000
    142      -6.4020      2.00000
    143      -5.9639      2.00000
    144      -5.8366      2.00000
    145      -5.6634      2.00000
    146      -5.6239      2.00000
    147      -5.5580      2.00000
    148      -5.5489      2.00000
    149      -5.5336      2.00000
    150      -5.4531      2.00000
    151      -5.4330      2.00000
    152      -5.3758      2.00000
    153      -5.3702      2.00000
    154      -5.3287      2.00000
    155      -5.3042      2.00000
    156      -5.2844      2.00000
    157      -5.2677      2.00000
    158      -5.2349      2.00000
    159      -5.2092      2.00000
    160      -5.1899      2.00000
    161      -5.1619      2.00000
    162      -5.1348      2.00000
    163      -5.1140      2.00000
    164      -5.0868      2.00000
    165      -5.0816      2.00000
    166      -5.0534      2.00000
    167      -5.0461      2.00000
    168      -4.9996      2.00000
    169      -4.9968      2.00000
    170      -4.9627      2.00000
    171      -4.9565      2.00000
    172      -4.9182      2.00000
    173      -4.8784      2.00000
    174      -4.8541      2.00000
    175      -4.8265      2.00000
    176      -4.8152      2.00000
    177      -4.7591      2.00000
    178      -4.7520      2.00000
    179      -4.7439      2.00000
    180      -4.7111      2.00000
    181      -4.6789      2.00000
    182      -4.6693      2.00000
    183      -4.6630      2.00000
    184      -4.6467      2.00000
    185      -4.6275      2.00000
    186      -4.6120      2.00000
    187      -4.5900      2.00000
    188      -4.5646      2.00000
    189      -4.5402      2.00000
    190      -4.5027      2.00000
    191      -4.4865      2.00000
    192      -4.4595      2.00000
    193      -4.4212      2.00000
    194      -4.4048      2.00000
    195      -4.3820      2.00000
    196      -4.3223      2.00000
    197      -4.2995      2.00000
    198      -4.2787      2.00000
    199      -4.2538      2.00000
    200      -4.1947      2.00000
    201      -4.1895      2.00000
    202      -4.1540      2.00000
    203      -4.1295      2.00000
    204      -4.1232      2.00000
    205      -4.1102      2.00000
    206      -4.0867      2.00000
    207      -4.0667      2.00000
    208      -4.0472      2.00000
    209      -4.0378      2.00000
    210      -4.0072      2.00000
    211      -3.9952      2.00000
    212      -3.9731      2.00000
    213      -3.9236      2.00000
    214      -3.9094      2.00000
    215      -3.8869      2.00000
    216      -3.8689      2.00000
    217      -3.8646      2.00000
    218      -3.8518      2.00000
    219      -3.8100      2.00000
    220      -3.8016      2.00000
    221      -3.7709      2.00000
    222      -3.7612      2.00000
    223      -3.7432      2.00000
    224      -3.7332      2.00000
    225      -3.7234      2.00000
    226      -3.6890      2.00000
    227      -3.6725      2.00000
    228      -3.6626      2.00000
    229      -3.6508      2.00000
    230      -3.6405      2.00000
    231      -3.6224      2.00000
    232      -3.5696      2.00000
    233      -3.5586      2.00000
    234      -3.5149      2.00000
    235      -3.4701      2.00000
    236      -3.4642      2.00000
    237      -3.4317      2.00000
    238      -3.4199      2.00000
    239      -3.3841      2.00000
    240      -3.3486      2.00000
    241      -3.3206      2.00000
    242      -3.2993      2.00000
    243      -3.2764      2.00000
    244      -3.2671      2.00000
    245      -3.2504      2.00000
    246      -3.1856      2.00000
    247      -3.1604      2.00000
    248      -3.1572      2.00000
    249      -3.1345      2.00000
    250      -3.1180      2.00000
    251      -3.0782      2.00000
    252      -3.0561      2.00000
    253      -3.0399      2.00000
    254      -3.0205      2.00001
    255      -2.9944      2.00001
    256      -2.9813      2.00002
    257      -2.9731      2.00003
    258      -2.9551      2.00004
    259      -2.9347      2.00008
    260      -2.9319      2.00009
    261      -2.8995      2.00023
    262      -2.8888      2.00030
    263      -2.8699      2.00050
    264      -2.8555      2.00072
    265      -2.8215      2.00164
    266      -2.8196      2.00172
    267      -2.7895      2.00335
    268      -2.7337      2.01004
    269      -2.7166      2.01351
    270      -2.6926      2.01986
    271      -2.6283      2.04524
    272      -2.5806      2.06556
    273      -2.5753      2.06718
    274      -2.5446      2.07054
    275      -2.5325      2.06782
    276      -2.5218      2.06275
    277      -2.4965      2.03835
    278      -2.4879      2.02529
    279      -2.4731      1.99636
    280      -2.4444      1.91265
    281       3.3821      0.00000
    282       3.5911      0.00000
    283       3.9060      0.00000
    284       3.9781      0.00000
    285       4.0077      0.00000
    286       4.0426      0.00000
    287       4.1846      0.00000
    288       4.2596      0.00000
    289       4.5265      0.00000
    290       4.5918      0.00000
    291       4.7266      0.00000
    292       4.7576      0.00000
    293       4.8796      0.00000
    294       5.0428      0.00000
    295       5.2222      0.00000
    296       5.2908      0.00000
    297       5.3031      0.00000
    298       5.4114      0.00000
    299       5.4546      0.00000
    300       5.5684      0.00000
    301       5.6393      0.00000
    302       5.7104      0.00000
    303       5.8911      0.00000
    304       6.0018      0.00000
    305       6.0610      0.00000
    306       6.1610      0.00000
    307       6.1733      0.00000
    308       6.2337      0.00000
    309       6.3039      0.00000
    310       6.3106      0.00000
    311       6.3774      0.00000
    312       6.4197      0.00000
    313       6.4470      0.00000
    314       6.4816      0.00000
    315       6.5083      0.00000
    316       6.5655      0.00000
    317       6.5898      0.00000
    318       6.6298      0.00000
    319       6.6603      0.00000
    320       6.6749      0.00000
    321       6.7124      0.00000
    322       6.7703      0.00000
    323       6.7861      0.00000
    324       6.8221      0.00000
    325       6.8420      0.00000
    326       6.8738      0.00000
    327       6.8784      0.00000
    328       6.9020      0.00000
    329       6.9338      0.00000
    330       6.9446      0.00000
    331       6.9852      0.00000
    332       7.0054      0.00000
    333       7.0102      0.00000
    334       7.0240      0.00000
    335       7.0402      0.00000
    336       7.0725      0.00000
    337       7.1135      0.00000
    338       7.1260      0.00000
    339       7.1483      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  -0.001  -0.000  -0.001  -0.003  -0.000  -0.001
 26.770  37.361  -0.002  -0.000  -0.001  -0.004  -0.001  -0.002
 -0.001  -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  -0.001  -0.000   7.980  -0.000  -0.001  14.893  -0.001
 -0.001  -0.002   0.000  -0.000   7.980   0.000  -0.001  14.893
 total augmentation occupancy for first ion, spin component:           1
 13.353  -7.075   0.206   0.024   0.073  -0.084  -0.011  -0.031
 -7.075   3.879  -0.124  -0.016  -0.042   0.049   0.007   0.019
  0.206  -0.124   5.979   0.056  -0.115  -1.969  -0.015   0.044
  0.024  -0.016   0.056   6.435   0.021  -0.015  -2.145  -0.009
  0.073  -0.042  -0.115   0.021   5.968   0.044  -0.009  -1.961
 -0.084   0.049  -1.969  -0.015   0.044   0.668   0.005  -0.017
 -0.011   0.007  -0.015  -2.145  -0.009   0.005   0.735   0.003
 -0.031   0.019   0.044  -0.009  -1.961  -0.017   0.003   0.664


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   483.59719   483.59719   483.59719
  Ewald   57535.13916 57665.86730-69063.20959    33.40626   287.31209  -224.47325
  Hartree 67665.09253 67399.58324-56915.61552    38.50553   278.85299  -107.23982
  E(xc)   -2611.29309 -2609.23944 -2610.98120     0.90396    -0.07432    -0.51367
  Local  ************************118087.08099   -46.99103  -567.14736   291.02466
  n-local  -802.02754  -794.42214  -778.42842    -8.68812    -1.23068    -2.09301
  augment   337.12790   330.78125   328.80384    -0.50231     0.22996     2.72935
  Kinetic 10562.77333 10460.84111 10427.47737   -10.39476     2.44131    41.22309
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -15.3656245    -24.7708162    -41.2753485      6.2395340      0.3839862      0.6573478
  in kB      -11.0669625    -17.8409732    -29.7282245      4.4939722      0.2765629      0.4734492
  external PRESSURE =     -19.5453868 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
 -----------------------------------------------------------------------------------------------
   0.440E+01 0.104E+02 0.739E+02   -.402E+01 -.973E+01 -.738E+02   -.418E+00 -.654E+00 -.220E-01   0.126E-03 -.317E-03 -.360E-02
   0.219E+01 0.765E+01 0.232E+03   -.232E+01 -.742E+01 -.231E+03   0.739E-01 -.279E+00 -.390E+00   0.467E-03 -.132E-03 -.266E-02
   0.370E+02 0.543E+02 -.457E+03   -.370E+02 -.555E+02 0.457E+03   -.518E-01 0.122E+01 -.165E+00   0.169E-03 -.631E-03 0.866E-03
   0.211E+01 -.923E+01 0.508E+03   -.246E+01 0.119E+02 -.510E+03   0.329E+00 -.270E+01 0.137E+01   -.143E-03 -.331E-05 0.726E-03
   0.162E+02 -.183E+01 -.745E+02   -.137E+02 0.252E+01 0.750E+02   -.271E+01 -.405E+00 -.113E+01   -.122E-02 -.613E-03 -.388E-02
   0.815E+01 0.258E+00 0.376E+03   -.794E+01 -.956E-01 -.376E+03   -.197E+00 -.156E+00 0.179E+00   0.145E-03 -.774E-04 -.118E-02
   -.140E+02 0.578E+01 -.220E+03   0.804E+01 -.320E+01 0.221E+03   0.591E+01 -.262E+01 -.131E+01   0.157E-02 -.440E-03 -.306E-02
   0.119E+00 0.494E+00 0.753E+02   -.115E+00 -.572E+00 -.753E+02   -.398E-01 -.771E-01 0.905E-01   0.297E-03 0.551E-03 -.421E-02
   -.371E+00 0.581E+01 0.228E+03   0.361E+00 -.542E+01 -.228E+03   0.361E-01 -.366E+00 -.293E+00   0.481E-03 0.127E-03 -.245E-02
   0.153E+02 -.520E+02 -.454E+03   -.159E+02 0.530E+02 0.455E+03   0.802E+00 -.940E+00 -.747E+00   0.174E-03 0.292E-03 -.119E-02
   0.295E+01 -.144E+02 0.510E+03   -.317E+01 0.170E+02 -.511E+03   0.242E+00 -.260E+01 0.153E+01   -.298E-03 0.699E-03 0.327E-03
   0.121E+02 0.496E+01 -.993E+02   -.114E+02 -.492E+01 0.988E+02   -.480E+00 -.197E-01 0.376E+00   -.361E-03 0.209E-03 -.305E-02
   0.662E+01 -.218E+01 0.374E+03   -.653E+01 0.217E+01 -.374E+03   -.969E-01 -.272E-01 0.256E+00   0.316E-03 0.131E-03 -.154E-02
   -.358E+00 0.105E+02 -.275E+03   0.135E+01 -.110E+02 0.275E+03   -.987E+00 0.517E+00 -.412E+00   0.569E-03 0.861E-03 -.294E-02
   -.357E+01 -.201E+01 0.807E+02   0.368E+01 0.149E+01 -.812E+02   -.588E-01 0.430E+00 0.225E+00   -.492E-04 -.196E-03 -.317E-02
   -.634E+01 0.633E+01 0.227E+03   0.634E+01 -.599E+01 -.228E+03   0.665E-01 -.327E+00 0.164E+00   -.495E-03 -.435E-04 -.252E-02
   -.454E+02 0.911E+02 -.483E+03   0.423E+02 -.873E+02 0.481E+03   0.310E+01 -.374E+01 0.223E+01   -.113E-03 -.715E-04 -.806E-04
   -.572E+01 -.442E+01 0.511E+03   0.527E+01 0.723E+01 -.513E+03   0.455E+00 -.280E+01 0.152E+01   -.113E-03 -.222E-03 0.147E-02
   0.211E+01 -.160E+02 -.670E+02   -.256E+01 0.172E+02 0.665E+02   0.254E+00 -.370E+00 0.122E+00   0.655E-03 0.247E-04 -.349E-02
   -.121E+01 0.605E+00 0.381E+03   0.126E+01 -.669E+00 -.381E+03   -.213E-01 0.695E-01 -.458E+00   0.402E-04 -.337E-05 -.133E-02
   -.697E+01 -.212E+02 -.223E+03   0.964E+01 0.213E+02 0.221E+03   -.267E+01 -.484E-01 0.132E+01   -.696E-03 -.291E-03 -.174E-02
   -.305E+01 -.817E+01 0.747E+02   0.288E+01 0.723E+01 -.743E+02   0.109E+00 0.885E+00 -.232E+00   -.688E-04 0.132E-03 -.329E-02
   0.441E-01 0.456E+01 0.233E+03   0.226E+00 -.435E+01 -.233E+03   -.280E+00 -.179E+00 0.176E+00   -.255E-03 -.448E-04 -.225E-02
   -.113E+02 -.837E+02 -.459E+03   0.888E+01 0.849E+02 0.464E+03   0.243E+01 -.124E+01 -.513E+01   0.212E-04 0.287E-03 0.433E-03
   -.648E+01 -.667E+01 0.512E+03   0.589E+01 0.947E+01 -.514E+03   0.586E+00 -.278E+01 0.153E+01   -.379E-03 0.833E-03 0.964E-03
   -.407E+01 0.286E+01 -.104E+03   0.304E+01 -.432E+01 0.102E+03   0.136E+01 0.815E+00 0.239E+01   0.434E-03 0.493E-04 -.322E-02
   -.260E+01 -.645E+01 0.386E+03   0.240E+01 0.605E+01 -.385E+03   0.207E+00 0.391E+00 -.209E+00   -.170E-04 0.366E-03 -.178E-02
   -.247E+02 0.226E+02 -.280E+03   0.215E+02 -.222E+02 0.279E+03   0.327E+01 -.333E+00 0.997E+00   -.620E-03 0.356E-03 -.179E-02
   -.336E+02 0.249E+02 -.540E+03   0.379E+02 -.248E+02 0.537E+03   -.429E+01 -.170E+00 0.305E+01   -.908E-03 -.858E-03 0.114E-02
   0.841E+01 0.645E+02 -.566E+03   -.103E+02 -.633E+02 0.563E+03   0.182E+01 -.126E+01 0.297E+01   0.948E-03 -.626E-03 0.156E-02
   0.335E+02 -.197E+02 -.557E+03   -.303E+02 0.198E+02 0.560E+03   -.341E+01 -.808E-01 -.319E+01   0.893E-03 -.109E-02 0.272E-02
   0.760E+02 -.477E+02 0.903E+03   -.958E+02 0.408E+02 -.928E+03   0.198E+02 0.690E+01 0.254E+02   0.226E-03 -.182E-03 0.219E-02
   0.524E+02 -.269E+02 -.113E+03   -.627E+02 0.391E+02 0.126E+03   0.101E+02 -.121E+02 -.131E+02   -.553E-03 -.365E-03 -.484E-02
   0.108E+03 0.533E+01 0.458E+03   -.132E+03 -.706E+01 -.458E+03   0.240E+02 0.177E+01 -.463E+00   0.682E-03 -.209E-03 -.339E-02
   0.710E+02 0.967E+02 -.345E+03   -.775E+02 -.107E+03 0.326E+03   0.651E+01 0.108E+02 0.190E+02   0.758E-03 -.189E-02 -.282E-02
   -.384E+02 0.794E+02 0.863E+03   0.319E+02 -.108E+03 -.849E+03   0.656E+01 0.291E+02 -.147E+02   -.167E-03 -.501E-03 0.250E-02
   -.632E+02 -.289E+02 0.701E+02   0.816E+02 0.384E+02 -.791E+02   -.184E+02 -.952E+01 0.894E+01   0.289E-03 -.948E-03 -.627E-02
   -.858E+02 0.662E+01 0.448E+03   0.107E+03 -.920E+01 -.448E+03   -.212E+02 0.247E+01 -.270E+00   0.350E-03 0.569E-04 -.285E-02
   0.208E+01 -.251E+02 -.644E+03   0.776E+01 0.121E+02 0.663E+03   -.983E+01 0.130E+02 -.190E+02   0.109E-02 -.133E-02 -.924E-03
   0.168E+02 0.974E+02 0.709E+03   -.205E+02 -.120E+03 -.713E+03   0.372E+01 0.230E+02 0.413E+01   -.929E-05 -.105E-03 0.411E-03
   0.599E+02 -.462E+01 -.974E+02   -.739E+02 0.128E+01 0.814E+02   0.135E+02 0.267E+01 0.174E+02   0.235E-02 -.207E-03 -.633E-02
   0.166E+02 -.937E+02 0.641E+03   -.184E+02 0.115E+03 -.637E+03   0.169E+01 -.212E+02 -.466E+01   -.140E-03 -.205E-03 -.722E-03
   0.451E+02 -.723E+02 -.324E+03   -.509E+02 0.876E+02 0.341E+03   0.583E+01 -.152E+02 -.168E+02   -.113E-02 -.547E-03 -.446E-02
   -.218E+02 0.970E+02 0.160E+03   0.286E+02 -.119E+03 -.151E+03   -.677E+01 0.217E+02 -.905E+01   0.939E-03 -.280E-03 -.527E-02
   0.735E+02 0.896E+02 -.857E+03   -.770E+02 -.732E+02 0.888E+03   0.348E+01 -.164E+02 -.303E+02   -.140E-02 0.317E-03 0.135E-02
   -.254E+02 -.457E+02 0.303E+03   0.319E+02 0.588E+02 -.314E+03   -.652E+01 -.131E+02 0.106E+02   -.199E-03 -.229E-03 -.485E-02
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 -----------------------------------------------------------------------------------------------
   -.941E+02 -.837E+02 0.469E+02   0.490E-12 0.668E-12 0.517E-11   0.941E+02 0.837E+02 -.468E+02   0.314E-02 -.795E-02 -.142E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.18677      1.28161      9.04997        -0.043380      0.010035      0.038531
      3.58065      1.22216      7.20237        -0.058034     -0.052856      0.028910
      2.95690      0.87621     14.27737        -0.025066      0.011079      0.039218
      0.91763      3.88766      3.51309        -0.025084     -0.008561      0.094383
      0.84938      3.73618     10.84339        -0.197236      0.284714     -0.641328
      3.36384      3.62790      5.36278         0.018293      0.007051      0.075779
      3.31920      3.41944     12.58643        -0.011573     -0.036974     -0.049742
      1.19462      6.16473      8.95528        -0.035689     -0.154436      0.100356
      3.63807      6.09720      7.19090         0.026837      0.018822      0.108390
      3.06767      5.83384     14.36761         0.164028      0.031140      0.276821
      1.04515      8.74535      3.44062         0.021706     -0.006568      0.100643
      0.79931      8.55019     10.86674         0.170864      0.017537     -0.076820
      3.44327      8.50887      5.35962        -0.006113     -0.041208      0.107305
      3.29913      8.20830     12.61607         0.001078      0.049110     -0.003320
      6.02722      1.70194      9.06670         0.053372     -0.094572     -0.217489
      8.41137      0.97806      7.22696         0.067159      0.005155      0.012456
      7.90334      1.20514     14.46241         0.023144      0.005977     -0.002708
      5.75312      3.60997      3.48643         0.012429      0.015555      0.093851
      5.78579      4.15253     10.80634        -0.191185      0.881358     -0.319949
      8.19149      3.40094      5.38287         0.024430      0.005395      0.094380
      8.10365      3.45307     12.56245        -0.000936     -0.000874      0.028461
      6.09912      6.62892      9.02959        -0.064191     -0.057968      0.125300
      8.47371      5.90592      7.15372        -0.010370      0.032612      0.086218
      7.93960      6.42515     15.31678         0.022068      0.026793      0.002872
      5.82431      8.48726      3.46446        -0.002968      0.014492      0.093816
      5.68854      9.02657     10.85883         0.336045     -0.640696      0.519823
      8.28989      8.29991      5.31138         0.006488     -0.007978      0.134441
      8.12713      8.35152     12.77810         0.030100      0.011550      0.010619
      9.39499      3.80254     15.24160         0.011802     -0.017781     -0.019870
      5.28867      2.13913     15.31368        -0.017478     -0.040794     -0.007957
      6.11021      4.71028     16.92741        -0.136015      0.061841      0.030169
      0.63546      0.18203      2.42785        -0.013786     -0.007553     -0.033966
      0.73207      0.31376     10.27931        -0.134473      0.038509     -0.141305
      2.87554      2.37976      6.29488        -0.006384      0.044152     -0.024540
      2.98188      1.84141     12.95022         0.018278     -0.008966      0.013236
      1.44258      2.65182      2.52740         0.006920      0.005403     -0.044150
      1.45982      2.72874      9.72879        -0.027585     -0.071991     -0.039713
      4.01271      4.80434      6.28263         0.006884     -0.110695     -0.061083
      3.43178      4.31236     13.94622         0.007845      0.029688      0.039990
      4.47080      3.04400      4.31939         0.059777     -0.023019     -0.055259
      4.30768      3.68722     11.26732        -0.506147     -0.667762      1.361926
      2.10813      4.27747      4.56105        -0.072167      0.018972     -0.059201
      1.86485      3.95643     12.05502        -0.007026      0.000710     -0.006457
      2.54297      0.71836      8.35384         0.044139      0.000430     -0.029858
      1.46171      0.73159     14.91913         0.010084     -0.006888     -0.030017
      0.07447      1.44374      7.88135        -0.020629      0.030621     -0.047498
      8.72594      2.27215     15.41679        -0.016630      0.010227     -0.000340
      0.43282      5.10407      2.57692         0.003011     -0.001089     -0.021901
      0.62879      5.16990     10.11027        -0.217393      0.101192     -0.312121
      2.94232      7.26556      6.29074        -0.023905      0.084250     -0.069710
      3.60497      6.70363     13.09237         0.021127     -0.018925     -0.012899
      1.55355      7.46494      2.50534         0.000596     -0.013776     -0.035828
      1.34154      7.61766      9.66182        -0.020247      0.086429      0.088277
      4.04763      9.70253      6.29233         0.017169     -0.064685     -0.047137
      3.62570      9.19844     13.86928         0.002518     -0.030689     -0.017158
      4.58206      7.92083      4.35471         0.066057      0.006868     -0.047287
      4.22387      8.51366     11.33720         0.422567      0.304523     -0.530653
      2.21342      9.14452      4.50882        -0.071923      0.020166     -0.059827
      1.75339      8.48371     12.18265         0.018330     -0.008303      0.006931
      2.63791      5.65983      8.40368         0.018663      0.020748     -0.052481
      0.21787      6.29261      7.66720         0.007795      0.046111     -0.048920
      9.09212      5.32792     15.86805         0.010822     -0.014193      0.006289
      5.37499      9.65934      2.45523         0.032252     -0.019992     -0.030814
      5.54627      0.81586     10.35004         0.083812     -0.041027      0.233039
      7.90330      1.93310      6.01566        -0.023566      0.066085     -0.033820
      7.60133      1.96392     13.03506        -0.004252      0.009380     -0.016312
      6.27660      2.34148      2.54339        -0.003169     -0.009343     -0.037412
      6.35765      3.19769      9.61702         0.058672     -0.044722      0.197782
      8.50401      4.36893      6.64983        -0.002788     -0.108984     -0.089060
      8.90744      4.20240     13.73596         0.005578      0.003434      0.008071
      9.43985      3.24281      4.36181         0.097390     -0.017699     -0.078950
      9.16057      3.21527     11.41894         1.103754     -0.295138     -1.731292
      6.91752      3.98328      4.56456        -0.073952      0.021160     -0.056407
      6.81760      4.26452     12.05920        -0.014384      0.008246     -0.004611
      7.33201      0.98390      8.43668        -0.099319      0.031628      0.060728
      6.49416      0.97561     15.28491         0.022607     -0.021939     -0.006856
      4.89063      1.84584      7.92346         0.036671      0.017084      0.048224
      3.82852      1.46032     15.54178        -0.013959     -0.025423     -0.014230
      5.33828      4.79881      2.48351         0.016409      0.010134     -0.050623
      5.66636      5.67604     10.26968        -0.181508      0.022210     -0.318689
      7.98832      6.81285      5.89714        -0.018848      0.074577     -0.068742
      8.00987      7.01658     13.76033         0.000789      0.012195      0.004113
      6.31671      7.20436      2.52549         0.008164     -0.000643     -0.032266
      6.25662      8.12866      9.63391        -0.012216      0.112314     -0.054213
      8.60621      9.23844      6.60336         0.005806     -0.079153     -0.065269
      8.60409      9.54512     13.91808        -0.001806      0.001844     -0.022195
      9.53717      8.16664      4.29089         0.095555     -0.003903     -0.076269
      9.06503      8.10797     11.39279        -0.947009      0.206802      1.984283
      7.01990      8.89665      4.49628        -0.083015      0.053156     -0.079464
      6.69395      8.85870     12.17078         0.002246      0.006220      0.008602
      7.50172      6.09504      8.43550         0.005070     -0.017931     -0.031216
      6.55583      5.59687     15.60406         0.010444     -0.026353     -0.021454
      5.00684      6.67406      7.83667        -0.034627      0.014078     -0.085146
      3.89456      6.03806     15.75861         0.062315     -0.384215     -0.693866
      5.48227      3.28763     16.42274         0.053769      0.017380      0.025508
      5.28677      2.71526     13.76840         0.006272      0.021963     -0.032061
      8.13312      7.64800     16.39524         0.022453     -0.015615      0.001189
      1.18028      3.57601     15.73512        -0.019952     -0.004809     -0.002191
      1.52256      6.33699     14.54621        -0.039527      0.016976     -0.007787
      7.40886      4.24293     17.83596         0.101273     -0.041713      0.040924
      5.10465      5.53657     17.94793         0.117108     -0.064305      0.080117
      0.94317      1.12583      2.52410        -0.000674     -0.004651      0.006131
      1.88421      2.93589      1.71068         0.007033     -0.012242      0.020173
      0.87289      5.99837      2.57787        -0.000310     -0.007761      0.011545
      1.98471      7.71363      1.67129         0.001262     -0.009617      0.034945
      5.71013      0.85173      2.54231         0.001240     -0.014137     -0.011647
      6.65283      2.60701      1.68821         0.002021     -0.006526      0.025818
      5.71277      5.72099      2.54868         0.005487     -0.006687      0.008964
      6.70632      7.45709      1.67235         0.007959     -0.011913      0.031576
      5.96875      2.28239     13.20711         0.016001      0.015180     -0.001614
      0.78251      0.17630     14.48518         0.022584      0.021269      0.006790
      7.52638      8.40340     16.32261         0.000178      0.024866      0.006237
      1.42815      2.62774     15.76150         0.003950      0.011187     -0.001422
      1.01731      6.03401     15.32744        -0.018441      0.002847     -0.013046
      8.10436      4.90880     17.96585         0.036575     -0.028044     -0.010305
      5.38595      5.43604     18.87457        -0.021407     -0.003519     -0.081530
      3.61264      6.61518     16.46510        -0.206781      0.396379      0.465119
 -----------------------------------------------------------------------------------
    total drift:                               -0.015429     -0.027998      0.032327


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -846.5941116385 eV

  energy  without entropy=     -846.7437855925  energy(sigma->0) =     -846.64400296
 


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




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



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   0.517   2.115
    2        0.619   0.978   0.513   2.110
    3        0.630   0.982   0.500   2.112
    4        0.627   0.982   0.504   2.113
    5        0.624   0.996   0.530   2.150
    6        0.619   0.975   0.509   2.103
    7        0.608   0.931   0.475   2.013
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.631   0.991   0.506   2.128
   11        0.627   0.983   0.505   2.115
   12        0.621   0.985   0.519   2.124
   13        0.619   0.974   0.508   2.102
   14        0.628   1.002   0.530   2.161
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.619   0.948   0.473   2.041
   18        0.629   0.982   0.501   2.112
   19        0.623   0.988   0.520   2.131
   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   0.934   0.458   2.009
   25        0.629   0.983   0.501   2.112
   26        0.615   0.966   0.502   2.084
   27        0.617   0.981   0.519   2.116
   28        0.598   0.885   0.426   1.909
   29        0.622   0.948   0.466   2.036
   30        0.625   0.974   0.494   2.093
   31        0.622   0.952   0.471   2.045
   32        1.239   2.973   0.009   4.220
   33        1.232   3.000   0.005   4.237
   34        1.234   2.988   0.006   4.228
   35        1.237   2.974   0.006   4.216
   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        1.238   2.997   0.006   4.241
   40        1.235   2.990   0.006   4.230
   41        1.234   2.977   0.005   4.217
   42        1.234   2.991   0.005   4.230
   43        1.238   3.004   0.006   4.248
   44        1.235   2.992   0.006   4.232
   45        1.239   2.969   0.010   4.218
   46        1.230   3.006   0.005   4.241
   47        1.236   2.958   0.006   4.200
   48        1.239   2.972   0.009   4.220
   49        1.232   2.998   0.005   4.236
   50        1.234   2.989   0.006   4.229
   51        1.240   2.992   0.007   4.238
   52        1.238   2.972   0.010   4.219
   53        1.233   3.002   0.005   4.240
   54        1.233   2.993   0.005   4.231
   55        1.241   2.984   0.007   4.232
   56        1.235   2.990   0.006   4.231
   57        1.232   3.008   0.005   4.245
   58        1.234   2.992   0.005   4.231
   59        1.234   2.997   0.005   4.236
   60        1.235   2.990   0.006   4.231
   61        1.233   3.001   0.005   4.240
   62        1.242   2.951   0.006   4.199
   63        1.239   2.972   0.009   4.220
   64        1.235   2.993   0.006   4.233
   65        1.233   2.998   0.006   4.237
   66        1.243   2.989   0.007   4.238
   67        1.238   2.973   0.010   4.221
   68        1.236   2.989   0.006   4.231
   69        1.233   3.002   0.005   4.240
   70        1.242   2.998   0.007   4.246
   71        1.230   3.005   0.005   4.240
   72        1.233   3.021   0.006   4.260
   73        1.233   2.995   0.005   4.233
   74        1.238   3.000   0.006   4.244
   75        1.231   3.006   0.005   4.242
   76        1.241   2.952   0.007   4.200
   77        1.231   3.006   0.005   4.241
   78        1.242   2.972   0.007   4.222
   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   2.963   0.004   4.195
   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        1.233   2.947   0.005   4.185
   87        1.229   3.008   0.004   4.242
   88        1.238   2.955   0.005   4.198
   89        1.233   2.993   0.005   4.232
   90        1.229   2.982   0.004   4.215
   91        1.231   3.009   0.005   4.245
   92        1.239   2.968   0.006   4.214
   93        1.230   3.008   0.005   4.243
   94        1.240   2.982   0.010   4.232
   95        1.229   3.002   0.005   4.235
   96        1.247   2.977   0.011   4.235
   97        1.243   2.955   0.011   4.209
   98        1.247   2.955   0.011   4.213
   99        1.245   2.959   0.010   4.215
  100        1.244   2.955   0.011   4.210
  101        1.247   2.945   0.011   4.204
  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        0.153   0.006   0.000   0.159
  113        0.148   0.006   0.000   0.154
  114        0.149   0.006   0.000   0.155
  115        0.153   0.006   0.000   0.159
  116        0.154   0.006   0.000   0.160
  117        0.157   0.006   0.000   0.163
--------------------------------------------------
tot         108.15  239.31   16.11  363.56
 

 total amount of memory used by VASP MPI-rank0   426138. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12072. 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):     1058.054
                            User time (sec):      850.028
                          System time (sec):      208.026
                         Elapsed time (sec):     1058.595
  
                   Maximum memory used (kb):      945548.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       325740
                          Major page faults:            0
                 Voluntary context switches:        24402