iterations/neb0_image06_iter37_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)

Status: running
 vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex                        
  
 MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
 com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
 6685
 
 This VASP executable licensed from Materials Design, Inc.
 
 executed on                        Lin64 date 2025.07.01  07:55:10
 running on    3 total cores
 distrk:  each k-point on    3 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    3 groups


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


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

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

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

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

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

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

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

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


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


 ion  position               nearest neighbor table
   1  0.125  0.130  0.386-  46 1.62  37 1.62  44 1.63  33 1.63
   2  0.370  0.124  0.307-  77 1.62  54 1.63  44 1.63  34 1.63
   3  0.304  0.090  0.610-  55 1.62  45 1.63  78 1.64  35 1.64
   4  0.097  0.397  0.150-  48 1.61  71 1.62  42 1.63  36 1.67
   5  0.090  0.382  0.463-  43 1.60  37 1.62  49 1.63  72 1.63
   6  0.348  0.371  0.229-  42 1.63  38 1.63  40 1.63  34 1.63
   7  0.344  0.348  0.537-  43 1.64  35 1.65  39 1.65  41 1.67
   8  0.125  0.631  0.382-  61 1.62  53 1.62  60 1.63  49 1.63
   9  0.376  0.624  0.307-  93 1.62  38 1.62  50 1.63  60 1.63
  10  0.324  0.594  0.617-  39 1.62  99 1.63  51 1.64  94 1.64
  11  0.110  0.896  0.147-  32 1.61  87 1.62  58 1.63  52 1.67
  12  0.085  0.876  0.464-  53 1.62  33 1.62  59 1.63  88 1.63
  13  0.356  0.872  0.229-  58 1.62  56 1.63  54 1.63  50 1.63
  14  0.343  0.841  0.539-  57 1.61  55 1.62  51 1.62  59 1.63
  15  0.621  0.173  0.387-  75 1.62  77 1.62  68 1.63  64 1.63
  16  0.866  0.099  0.308-  46 1.62  75 1.62  85 1.62  65 1.62
  17  0.811  0.123  0.617-  66 1.64  76 1.65  47 1.65  86 1.67
  18  0.593  0.369  0.149-  79 1.61  73 1.63  40 1.63  67 1.67
  19  0.597  0.425  0.461-  41 1.62  80 1.62  68 1.63  74 1.63
  20  0.843  0.347  0.230-  71 1.62  73 1.62  65 1.62  69 1.62
  21  0.835  0.353  0.536-  72 1.57  74 1.61  70 1.61  66 1.64
  22  0.629  0.679  0.385-  91 1.61  93 1.62  80 1.62  84 1.62
  23  0.872  0.605  0.305-  69 1.62  91 1.62  61 1.62  81 1.62
  24  0.810  0.656  0.653-  92 1.62  97 1.63  82 1.67  62 1.68
  25  0.600  0.869  0.148-  63 1.61  56 1.63  89 1.63  83 1.66
  26  0.587  0.925  0.463-  84 1.62  64 1.62  57 1.62  90 1.67
  27  0.853  0.850  0.227-  87 1.62  89 1.62  81 1.63  85 1.63
  28  0.838  0.854  0.546-  90 1.64  82 1.65  88 1.69  86 1.72
  29  0.963  0.388  0.651-  98 1.63  70 1.63  62 1.66  47 1.67
  30  0.540  0.227  0.652-  95 1.60  78 1.62  96 1.65  76 1.68
  31  0.577  0.515  0.716-  95 1.66  92 1.67 100 1.67 101 1.71  94 2.06
  32  0.068  0.017  0.103- 102 1.00  11 1.61
  33  0.078  0.031  0.439-  12 1.62   1 1.63
  34  0.298  0.243  0.268-   2 1.63   6 1.63
  35  0.302  0.189  0.553-   3 1.64   7 1.65
  36  0.151  0.271  0.108- 103 0.97   4 1.67
  37  0.153  0.278  0.415-   1 1.62   5 1.62
  38  0.415  0.491  0.268-   9 1.62   6 1.63
  39  0.357  0.439  0.596-  10 1.62   7 1.65
  40  0.462  0.311  0.184-   6 1.63  18 1.63
  41  0.445  0.377  0.481-  19 1.62   7 1.67
  42  0.219  0.437  0.194-   6 1.63   4 1.63
  43  0.196  0.407  0.514-   5 1.60   7 1.64
  44  0.264  0.072  0.356-   1 1.63   2 1.63
  45  0.152  0.072  0.637- 111 0.98   3 1.63
  46  0.010  0.147  0.336-  16 1.62   1 1.62
  47  0.896  0.231  0.658-  17 1.65  29 1.67
  48  0.047  0.522  0.110- 104 1.00   4 1.61
  49  0.067  0.529  0.431-   5 1.63   8 1.63
  50  0.305  0.744  0.268-   9 1.63  13 1.63
  51  0.379  0.690  0.564-  14 1.62  10 1.64
  52  0.162  0.765  0.107- 105 0.97  11 1.67
  53  0.140  0.780  0.412-  12 1.62   8 1.62
  54  0.418  0.994  0.268-   2 1.63  13 1.63
  55  0.374  0.945  0.592-  14 1.62   3 1.62
  56  0.473  0.811  0.186-  13 1.63  25 1.63
  57  0.436  0.872  0.484-  14 1.61  26 1.62
  58  0.230  0.937  0.192-  13 1.62  11 1.63
  59  0.184  0.864  0.519-  12 1.63  14 1.63
  60  0.273  0.579  0.358-   8 1.63   9 1.63
  61  0.025  0.644  0.327-  23 1.62   8 1.62
  62  0.919  0.539  0.678-  29 1.66  24 1.68
  63  0.554  0.990  0.105- 106 1.00  25 1.61
  64  0.572  0.082  0.442-  26 1.62  15 1.63
  65  0.814  0.197  0.257-  16 1.62  20 1.62
  66  0.783  0.201  0.556-  21 1.64  17 1.64
  67  0.647  0.239  0.108- 107 0.97  18 1.67
  68  0.655  0.327  0.410-  15 1.63  19 1.63
  69  0.875  0.447  0.284-  23 1.62  20 1.62
  70  0.920  0.429  0.586-  21 1.61  29 1.63
  71  0.972  0.331  0.186-  20 1.62   4 1.62
  72  0.943  0.328  0.487-  21 1.57   5 1.63
  73  0.713  0.407  0.195-  20 1.62  18 1.63
  74  0.703  0.437  0.514-  21 1.61  19 1.63
  75  0.755  0.099  0.360-  15 1.62  16 1.62
  76  0.664  0.108  0.652-  17 1.65  30 1.68
  77  0.505  0.188  0.338-  15 1.62   2 1.62
  78  0.395  0.150  0.663-  30 1.62   3 1.64
  79  0.551  0.491  0.106- 108 1.00  18 1.61
  80  0.584  0.581  0.438-  19 1.62  22 1.62
  81  0.823  0.698  0.252-  23 1.62  27 1.63
  82  0.830  0.717  0.587-  28 1.65  24 1.67
  83  0.651  0.738  0.108- 109 0.97  25 1.66
  84  0.645  0.833  0.411-  26 1.62  22 1.62
  85  0.886  0.947  0.282-  16 1.62  27 1.63
  86  0.884  0.979  0.594-  17 1.67  28 1.72
  87  0.981  0.837  0.183-  27 1.62  11 1.62
  88  0.933  0.831  0.486-  12 1.63  28 1.69
  89  0.723  0.911  0.192-  27 1.62  25 1.63
  90  0.690  0.907  0.519-  28 1.64  26 1.67
  91  0.773  0.624  0.360-  22 1.61  23 1.62
  92  0.660  0.589  0.661-  24 1.62  31 1.67
  93  0.517  0.683  0.334-  22 1.62   9 1.62
  94  0.412  0.603  0.676- 117 1.01  10 1.64  31 2.06
  95  0.544  0.356  0.695-  30 1.60  31 1.66
  96  0.541  0.272  0.584- 110 0.98  30 1.65
  97  0.830  0.780  0.699- 112 0.97  24 1.63
  98  0.121  0.367  0.673- 113 0.98  29 1.63
  99  0.167  0.648  0.628- 114 0.97  10 1.63
 100  0.693  0.484  0.768- 115 0.97  31 1.67
 101  0.475  0.597  0.765- 116 0.97  31 1.71
 102  0.100  0.114  0.108-  32 1.00
 103  0.196  0.300  0.073-  36 0.97
 104  0.092  0.614  0.110-  48 1.00
 105  0.206  0.790  0.071-  52 0.97
 106  0.589  0.086  0.108-  63 1.00
 107  0.685  0.266  0.072-  67 0.97
 108  0.589  0.586  0.109-  79 1.00
 109  0.691  0.764  0.071-  83 0.97
 110  0.613  0.228  0.561-  96 0.98
 111  0.081  0.015  0.619-  45 0.98
 112  0.769  0.858  0.695-  97 0.97
 113  0.148  0.270  0.674-  98 0.98
 114  0.114  0.614  0.660-  99 0.97
 115  0.780  0.531  0.766- 100 0.97
 116  0.505  0.605  0.804- 101 0.97
 117  0.387  0.643  0.715-  94 1.01
 
  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)
     0.124541830  0.129961410  0.386084840
     0.370210980  0.123859960  0.307220580
     0.304291170  0.089658300  0.609502800
     0.096921040  0.397404880  0.149745330
     0.089916880  0.381858980  0.462636230
     0.347960300  0.370746880  0.228698520
     0.343695600  0.347871050  0.536825520
     0.125347140  0.631085870  0.382042970
     0.376103820  0.624155860  0.306731090
     0.323786780  0.594187350  0.616519550
     0.110007700  0.895919560  0.146652340
     0.084778990  0.875891090  0.463632970
     0.356111730  0.871650610  0.228563860
     0.342612480  0.841424970  0.538968010
     0.621287120  0.173096820  0.386798770
     0.865957960  0.098809740  0.308270210
     0.810684210  0.122995830  0.617350290
     0.593157620  0.368907190  0.148607390
     0.596510680  0.424586610  0.461054590
     0.843393330  0.347455170  0.229556220
     0.835214670  0.353327100  0.536208960
     0.628665820  0.678722650  0.385214770
     0.872355410  0.604526520  0.305144270
     0.809839900  0.656146100  0.652812600
     0.600464210  0.869432800  0.147669780
     0.586530870  0.924778820  0.463295060
     0.853490920  0.850206790  0.226504610
     0.837566870  0.854431410  0.545603580
     0.963407880  0.387820150  0.651070440
     0.540489000  0.227334970  0.652034500
     0.577457520  0.515037440  0.716094930
     0.067963660  0.017118220  0.103422470
     0.077878230  0.030636940  0.438558770
     0.297849850  0.242658180  0.268484810
     0.302216500  0.188748380  0.553043580
     0.150793550  0.270577460  0.107671660
     0.152563290  0.278471070  0.415059810
     0.414549870  0.491477590  0.267962230
     0.357276760  0.439209190  0.595899820
     0.461561620  0.310824300  0.184162140
     0.444820840  0.376834910  0.480731430
     0.219094880  0.437408230  0.194477140
     0.195869560  0.407460790  0.513860210
     0.263719420  0.072158670  0.356370560
     0.151581300  0.071593880  0.637016950
     0.010392970  0.146599630  0.336202620
     0.896282350  0.230901520  0.658370990
     0.047168040  0.522236800  0.109785680
     0.067279450  0.528992750  0.431343270
     0.304702730  0.744057370  0.268308350
     0.378802500  0.689827760  0.563564700
     0.162181720  0.764518770  0.106730200
     0.140424710  0.780191060  0.412201340
     0.418134260  0.994148900  0.268375910
     0.374005760  0.944772650  0.591617060
     0.472979340  0.811304180  0.185669740
     0.436220550  0.872142610  0.483714140
     0.229900540  0.936883940  0.192247800
     0.183665350  0.863967700  0.519444350
     0.273463250  0.579271410  0.358498040
     0.025109600  0.644209200  0.327061960
     0.919247350  0.538535690  0.678498510
     0.554352810  0.989716900  0.104591160
     0.571930130  0.082164120  0.441577700
     0.813818180  0.196820070  0.256566700
     0.783344890  0.200654600  0.556131420
     0.646879780  0.238729830  0.108354280
     0.655196980  0.326596900  0.410288960
     0.875465000  0.446794050  0.283635980
     0.919813070  0.429061440  0.585977390
     0.971504110  0.331227680  0.185972760
     0.942843530  0.328401110  0.487203130
     0.712653070  0.407217350  0.194626860
     0.703095230  0.436713560  0.514476670
     0.755190000  0.099409530  0.359906590
     0.664464800  0.107846870  0.652334950
     0.504645980  0.187864810  0.338000330
     0.394944670  0.150079570  0.662623740
     0.550585220  0.490909950  0.105798450
     0.584254040  0.580934560  0.438147600
     0.822542890  0.697598710  0.251507750
     0.829972700  0.716725330  0.586740320
     0.650995670  0.737777510  0.107590430
     0.644828700  0.832632490  0.411010140
     0.885953380  0.946521790  0.281652410
     0.884330710  0.979048420  0.593936490
     0.981491860  0.836529810  0.182945380
     0.933039520  0.830509240  0.486086910
     0.723159970  0.911446640  0.191712540
     0.690354720  0.907148100  0.519287980
     0.772605710  0.623934630  0.359856240
     0.659621190  0.588910450  0.661380880
     0.516571310  0.683355240  0.334295690
     0.411545780  0.603298530  0.676218410
     0.544353560  0.355846270  0.694721530
     0.540740970  0.272029390  0.583926050
     0.829948670  0.779860330  0.698924110
     0.120695320  0.366764670  0.672913230
     0.167063400  0.647796050  0.627634090
     0.692638790  0.483594030  0.767507320
     0.474688810  0.596978530  0.764631730
     0.099541930  0.113974870  0.107530950
     0.196114970  0.299730350  0.072810360
     0.092330130  0.614014030  0.109825910
     0.206428920  0.790040500  0.071129010
     0.588746660  0.085845650  0.108308260
     0.685490120  0.265978660  0.071851230
     0.589016970  0.585547950  0.108580270
     0.690978830  0.763712720  0.071174540
     0.612887960  0.227958680  0.561062780
     0.080991860  0.014978230  0.618999580
     0.768745820  0.857635270  0.695146690
     0.148185080  0.269809410  0.674390880
     0.114416510  0.614318480  0.660150260
     0.780011230  0.530943370  0.766079400
     0.504996230  0.604544020  0.804069080
     0.387092460  0.642710100  0.714862320

  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) 
   0.12454183  0.12996141  0.38608484
   0.37021098  0.12385996  0.30722058
   0.30429117  0.08965830  0.60950280
   0.09692104  0.39740488  0.14974533
   0.08991688  0.38185898  0.46263623
   0.34796030  0.37074688  0.22869852
   0.34369560  0.34787105  0.53682552
   0.12534714  0.63108587  0.38204297
   0.37610382  0.62415586  0.30673109
   0.32378678  0.59418735  0.61651955
   0.11000770  0.89591956  0.14665234
   0.08477899  0.87589109  0.46363297
   0.35611173  0.87165061  0.22856386
   0.34261248  0.84142497  0.53896801
   0.62128712  0.17309682  0.38679877
   0.86595796  0.09880974  0.30827021
   0.81068421  0.12299583  0.61735029
   0.59315762  0.36890719  0.14860739
   0.59651068  0.42458661  0.46105459
   0.84339333  0.34745517  0.22955622
   0.83521467  0.35332710  0.53620896
   0.62866582  0.67872265  0.38521477
   0.87235541  0.60452652  0.30514427
   0.80983990  0.65614610  0.65281260
   0.60046421  0.86943280  0.14766978
   0.58653087  0.92477882  0.46329506
   0.85349092  0.85020679  0.22650461
   0.83756687  0.85443141  0.54560358
   0.96340788  0.38782015  0.65107044
   0.54048900  0.22733497  0.65203450
   0.57745752  0.51503744  0.71609493
   0.06796366  0.01711822  0.10342247
   0.07787823  0.03063694  0.43855877
   0.29784985  0.24265818  0.26848481
   0.30221650  0.18874838  0.55304358
   0.15079355  0.27057746  0.10767166
   0.15256329  0.27847107  0.41505981
   0.41454987  0.49147759  0.26796223
   0.35727676  0.43920919  0.59589982
   0.46156162  0.31082430  0.18416214
   0.44482084  0.37683491  0.48073143
   0.21909488  0.43740823  0.19447714
   0.19586956  0.40746079  0.51386021
   0.26371942  0.07215867  0.35637056
   0.15158130  0.07159388  0.63701695
   0.01039297  0.14659963  0.33620262
   0.89628235  0.23090152  0.65837099
   0.04716804  0.52223680  0.10978568
   0.06727945  0.52899275  0.43134327
   0.30470273  0.74405737  0.26830835
   0.37880250  0.68982776  0.56356470
   0.16218172  0.76451877  0.10673020
   0.14042471  0.78019106  0.41220134
   0.41813426  0.99414890  0.26837591
   0.37400576  0.94477265  0.59161706
   0.47297934  0.81130418  0.18566974
   0.43622055  0.87214261  0.48371414
   0.22990054  0.93688394  0.19224780
   0.18366535  0.86396770  0.51944435
   0.27346325  0.57927141  0.35849804
   0.02510960  0.64420920  0.32706196
   0.91924735  0.53853569  0.67849851
   0.55435281  0.98971690  0.10459116
   0.57193013  0.08216412  0.44157770
   0.81381818  0.19682007  0.25656670
   0.78334489  0.20065460  0.55613142
   0.64687978  0.23872983  0.10835428
   0.65519698  0.32659690  0.41028896
   0.87546500  0.44679405  0.28363598
   0.91981307  0.42906144  0.58597739
   0.97150411  0.33122768  0.18597276
   0.94284353  0.32840111  0.48720313
   0.71265307  0.40721735  0.19462686
   0.70309523  0.43671356  0.51447667
   0.75519000  0.09940953  0.35990659
   0.66446480  0.10784687  0.65233495
   0.50464598  0.18786481  0.33800033
   0.39494467  0.15007957  0.66262374
   0.55058522  0.49090995  0.10579845
   0.58425404  0.58093456  0.43814760
   0.82254289  0.69759871  0.25150775
   0.82997270  0.71672533  0.58674032
   0.65099567  0.73777751  0.10759043
   0.64482870  0.83263249  0.41101014
   0.88595338  0.94652179  0.28165241
   0.88433071  0.97904842  0.59393649
   0.98149186  0.83652981  0.18294538
   0.93303952  0.83050924  0.48608691
   0.72315997  0.91144664  0.19171254
   0.69035472  0.90714810  0.51928798
   0.77260571  0.62393463  0.35985624
   0.65962119  0.58891045  0.66138088
   0.51657131  0.68335524  0.33429569
   0.41154578  0.60329853  0.67621841
   0.54435356  0.35584627  0.69472153
   0.54074097  0.27202939  0.58392605
   0.82994867  0.77986033  0.69892411
   0.12069532  0.36676467  0.67291323
   0.16706340  0.64779605  0.62763409
   0.69263879  0.48359403  0.76750732
   0.47468881  0.59697853  0.76463173
   0.09954193  0.11397487  0.10753095
   0.19611497  0.29973035  0.07281036
   0.09233013  0.61401403  0.10982591
   0.20642892  0.79004050  0.07112901
   0.58874666  0.08584565  0.10830826
   0.68549012  0.26597866  0.07185123
   0.58901697  0.58554795  0.10858027
   0.69097883  0.76371272  0.07117454
   0.61288796  0.22795868  0.56106278
   0.08099186  0.01497823  0.61899958
   0.76874582  0.85763527  0.69514669
   0.14818508  0.26980941  0.67439088
   0.11441651  0.61431848  0.66015026
   0.78001123  0.53094337  0.76607940
   0.50499623  0.60454402  0.80406908
   0.38709246  0.64271010  0.71486232
 
 position of ions in cartesian coordinates  (Angst):
   1.21357544  1.26638557  9.04507208
   3.60745426  1.20693109  7.19746544
   2.96511053  0.87365917 14.27923656
   0.94442963  3.87244032  3.50818567
   0.87617885  3.72095610 10.83849355
   3.39063651  3.61267624  5.35787574
   3.34907991  3.38976683 12.57657650
   1.22142264  6.14950266  8.95038045
   3.66487598  6.08197443  7.18599782
   3.15508200  5.78995168 14.44362273
   1.07195023  8.73012689  3.43572409
   0.82611361  8.53496307 10.86184486
   3.47006665  8.49364247  5.35472097
   3.33852564  8.19911416 12.62677007
   6.05402051  1.68671081  9.06179781
   8.43817147  0.96283373  7.22205583
   7.89956636  1.19851073 14.46308504
   5.77991766  3.59474971  3.48152638
   5.81259095  4.13730780 10.80143940
   8.21829449  3.38571436  5.37796966
   8.13859901  3.44293233 12.56213193
   6.12592092  6.61369069  9.02468836
   8.50051027  5.89069986  7.14882231
   7.89133913  6.39369757 15.29388469
   5.85111541  8.47203142  3.45956035
   5.71534449  9.01134075 10.85392841
   8.31668864  8.28468703  5.30647752
   8.16151960  8.32585308 12.78222608
   9.38775467  3.77904364 15.25306993
   5.26669777  2.21522469 15.27565561
   5.62693086  5.01868963 16.77644287
   0.66225965  0.16680541  2.42294853
   0.75887039  0.29853615 10.27441452
   2.90234425  2.36453896  6.28997621
   2.94489429  1.83922461 12.95652802
   1.46938061  2.63659336  2.52249720
   1.48662552  2.71351122  9.72388841
   4.03950659  4.78911491  6.27773338
   3.48141908  4.27979489 13.96055030
   4.49760412  3.02877144  4.31449168
   4.33447661  3.67199995 11.26242211
   2.13493062  4.26224576  4.55614820
   1.90861567  3.97042833 12.03855256
   2.56976642  0.70313717  8.34893544
   1.47705669  0.69763368 14.92382926
   0.10127243  1.42851371  7.87644740
   8.73366203  2.24997830 15.42410488
   0.45962048  5.08884249  2.57202378
   0.65559249  5.15467463 10.10537210
   2.96912091  7.25033311  6.28584217
   3.69117278  6.72190244 13.20301345
   1.58035058  7.44971554  2.50044097
   1.36834331  7.60243135  9.65692109
   4.07443403  9.68730501  6.28742494
   3.64443181  9.20616703 13.86021516
   4.60886204  7.90560755  4.34981125
   4.25067263  8.49843668 11.33230008
   2.24022443  9.12929691  4.50391994
   1.78969394  8.41877774 12.16937601
   2.66471342  5.64460599  8.39877736
   0.24467598  6.27738059  7.66230294
   8.95744034  5.24766409 15.89564597
   5.40179117  9.64411818  2.45032823
   5.57307020  0.80063348 10.34514105
   7.93010477  1.91787774  6.01076255
   7.63316328  1.95524263 13.02886895
   6.30340358  2.32625986  2.53848940
   6.38444904  3.18246470  9.61211846
   8.53081111  4.35370420  6.64493298
   8.96295289  4.18091197 13.72809078
   9.46664693  3.22758851  4.35691031
   9.18736907  3.20004550 11.41403902
   6.94431956  3.96805617  4.55965580
   6.85118491  4.25547668 12.05299479
   7.35881302  0.96867827  8.43177642
   6.47475764  1.05089441 15.28269446
   4.91743192  1.83061483  7.91856357
   3.84846725  1.46242336 15.52373694
   5.36507857  4.78358364  2.47861223
   5.69315833  5.66081225 10.26478177
   8.01512113  6.79762506  5.89224308
   8.08751958  6.98400097 13.74596446
   6.34351013  7.18914015  2.52059417
   6.28341720  8.11343742  9.62901404
   8.63301324  9.22321121  6.59846253
   8.61720142  9.54016110 13.91455403
   9.56397076  8.15141416  4.28598582
   9.09183566  8.09274780 11.38788858
   7.04670216  8.88142772  4.49138004
   6.72703731  8.83954137 12.16571262
   7.52851727  6.07981869  8.43059684
   6.42755995  5.73853188 15.49461961
   5.03363615  6.65883213  7.83177245
   4.01023377  5.87873393 15.84222852
   5.30435528  3.46747993 16.27571369
   5.26915305  2.65074143 13.68003264
   8.08728542  7.59920861 16.37417039
   1.17609382  3.57387231 15.76479582
   1.62791923  6.31233201 14.70401062
   6.74929401  4.71229498 17.98091589
   4.62551967  5.81714983 17.91354749
   0.96996842  1.11060761  2.51920069
   1.91100702  2.92066844  1.70577781
   0.89969433  5.98314919  2.57296628
   2.01150945  7.69840744  1.66638768
   5.73693585  0.83650748  2.53741126
   6.67963509  2.59178118  1.68330762
   5.73956984  5.70576660  2.54378382
   6.73311883  7.44186113  1.66745435
   5.97217641  2.22130232 13.14439927
   0.78921060  0.14595267 14.50172408
   7.49090527  8.35707251 16.28567421
   1.44396284  2.62910923 15.79941373
   1.11491109  5.98611585 15.46578904
   7.60067903  5.17368210 17.94746304
   4.92084486  5.89087038 18.83747310
   3.77195280  6.26277288 16.74756568
 


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


 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   426133. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12067. 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         1342
 Maximum index for augmentation-charges         1361 (set IRDMAX)


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


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



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



 eigenvalue-minimisations  :  2892
 total energy-change (2. order) : 0.4240752E+04  (-0.2386278E+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  =     46060.19301139
  -Hartree energ DENC   =    -76166.04519959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.38420509
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =        -0.00585281
  eigenvalues    EBANDS =     -1926.83367906
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4240.75240143 eV

  energy without entropy =     4240.75825424  energy(sigma->0) =     4240.75435237


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




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



 eigenvalue-minimisations  :  3369
 total energy-change (2. order) :-0.4668715E+04  (-0.4572643E+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  =     46060.19301139
  -Hartree energ DENC   =    -76166.04519959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.38420509
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02014531
  eigenvalues    EBANDS =     -6595.57485899
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -427.96278038 eV

  energy without entropy =     -427.98292569  energy(sigma->0) =     -427.96949548


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5143966E+03  (-0.5121468E+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  =     46060.19301139
  -Hartree energ DENC   =    -76166.04519959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.38420509
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01468779
  eigenvalues    EBANDS =     -7109.96596078
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -942.35933969 eV

  energy without entropy =     -942.37402748  energy(sigma->0) =     -942.36423562


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.1227313E+02  (-0.1222709E+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  =     46060.19301139
  -Hartree energ DENC   =    -76166.04519959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.38420509
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01469134
  eigenvalues    EBANDS =     -7122.23909484
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -954.63247020 eV

  energy without entropy =     -954.64716154  energy(sigma->0) =     -954.63736732


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.4029488E+00  (-0.4024060E+00)
 number of electron     560.0000169 magnetization 
 augmentation part       51.9168259 magnetization 

 Broyden mixing:
  rms(total) = 0.81155E+01    rms(broyden)= 0.81099E+01
  rms(prec ) = 0.84276E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46060.19301139
  -Hartree energ DENC   =    -76166.04519959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.38420509
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01458744
  eigenvalues    EBANDS =     -7122.64193978
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.03541904 eV

  energy without entropy =     -955.05000648  energy(sigma->0) =     -955.04028152


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) : 0.1081255E+03  (-0.4702673E+02)
 number of electron     560.0000150 magnetization 
 augmentation part       42.2882441 magnetization 

 Broyden mixing:
  rms(total) = 0.37514E+01    rms(broyden)= 0.37491E+01
  rms(prec ) = 0.37845E+01
  weight for this iteration     100.00

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46060.19301139
  -Hartree energ DENC   =    -77483.07900475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1800.17959606
  PAW double counting   =     45851.43364518   -45454.82367262
  entropy T*S    EENTRO =         0.01161262
  eigenvalues    EBANDS =     -5757.54232467
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.90996579 eV

  energy without entropy =     -846.92157841  energy(sigma->0) =     -846.91383667


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




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



 eigenvalue-minimisations  :  3543
 total energy-change (2. order) : 0.4706071E+00  (-0.1469271E+01)
 number of electron     560.0000151 magnetization 
 augmentation part       41.5920375 magnetization 

 Broyden mixing:
  rms(total) = 0.14571E+01    rms(broyden)= 0.14569E+01
  rms(prec ) = 0.14857E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2771
  1.2771  1.2771

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46060.19301139
  -Hartree energ DENC   =    -77701.22813794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1811.34487600
  PAW double counting   =     65424.82671643   -65027.93373779
  entropy T*S    EENTRO =         0.01159956
  eigenvalues    EBANDS =     -5550.37085731
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.43935865 eV

  energy without entropy =     -846.45095821  energy(sigma->0) =     -846.44322517


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




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



 eigenvalue-minimisations  :  3147
 total energy-change (2. order) : 0.3621115E+00  (-0.9782360E-01)
 number of electron     560.0000151 magnetization 
 augmentation part       41.8116292 magnetization 

 Broyden mixing:
  rms(total) = 0.59612E+00    rms(broyden)= 0.59611E+00
  rms(prec ) = 0.61425E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5575
  1.0850  1.0850  2.5025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46060.19301139
  -Hartree energ DENC   =    -77806.57487115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1815.23400643
  PAW double counting   =     75328.72722712   -74931.88299852
  entropy T*S    EENTRO =         0.01160661
  eigenvalues    EBANDS =     -5448.50240003
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.07724715 eV

  energy without entropy =     -846.08885376  energy(sigma->0) =     -846.08111602


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) : 0.7644398E-01  (-0.4319389E-01)
 number of electron     560.0000151 magnetization 
 augmentation part       41.7336236 magnetization 

 Broyden mixing:
  rms(total) = 0.87054E-01    rms(broyden)= 0.87010E-01
  rms(prec ) = 0.10022E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5029
  2.5174  1.0374  1.0374  1.4195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46060.19301139
  -Hartree energ DENC   =    -77943.48644283
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.18805616
  PAW double counting   =     83200.97734033   -82804.71649165
  entropy T*S    EENTRO =         0.01161025
  eigenvalues    EBANDS =     -5316.88505781
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.00080317 eV

  energy without entropy =     -846.01241341  energy(sigma->0) =     -846.00467325


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.5548263E-02  (-0.7200815E-02)
 number of electron     560.0000151 magnetization 
 augmentation part       41.6912270 magnetization 

 Broyden mixing:
  rms(total) = 0.57796E-01    rms(broyden)= 0.57766E-01
  rms(prec ) = 0.68893E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3923
  2.5573  1.6737  1.0247  1.0247  0.6810

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46060.19301139
  -Hartree energ DENC   =    -77972.13844974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.74938172
  PAW double counting   =     82737.30425474   -82341.00028680
  entropy T*S    EENTRO =         0.01160994
  eigenvalues    EBANDS =     -5288.83194715
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.99525490 eV

  energy without entropy =     -846.00686485  energy(sigma->0) =     -845.99912488


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




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



 eigenvalue-minimisations  :  3138
 total energy-change (2. order) : 0.6576160E-02  (-0.6712015E-03)
 number of electron     560.0000151 magnetization 
 augmentation part       41.7048156 magnetization 

 Broyden mixing:
  rms(total) = 0.32457E-01    rms(broyden)= 0.32453E-01
  rms(prec ) = 0.44571E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4847
  2.4836  2.2939  1.0326  1.0326  1.0326  1.0326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46060.19301139
  -Hartree energ DENC   =    -77986.96309998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.87544275
  PAW double counting   =     82536.65170755   -82140.26062396
  entropy T*S    EENTRO =         0.01162141
  eigenvalues    EBANDS =     -5274.21390891
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.98867874 eV

  energy without entropy =     -846.00030015  energy(sigma->0) =     -845.99255255


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




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



 eigenvalue-minimisations  :  3129
 total energy-change (2. order) : 0.6503207E-02  (-0.8226845E-03)
 number of electron     560.0000151 magnetization 
 augmentation part       41.7053594 magnetization 

 Broyden mixing:
  rms(total) = 0.12874E-01    rms(broyden)= 0.12860E-01
  rms(prec ) = 0.24291E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5081
  2.9454  2.5086  1.1537  1.1537  0.9157  0.9398  0.9398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46060.19301139
  -Hartree energ DENC   =    -78010.78135272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.03616095
  PAW double counting   =     82203.97356487   -81807.50858773
  entropy T*S    EENTRO =         0.01166864
  eigenvalues    EBANDS =     -5250.62381192
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.98217554 eV

  energy without entropy =     -845.99384417  energy(sigma->0) =     -845.98606508


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




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



 eigenvalue-minimisations  :  3093
 total energy-change (2. order) : 0.4783341E-03  (-0.5537762E-03)
 number of electron     560.0000151 magnetization 
 augmentation part       41.7111463 magnetization 

 Broyden mixing:
  rms(total) = 0.15189E-01    rms(broyden)= 0.15182E-01
  rms(prec ) = 0.20397E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5143
  3.1849  2.5363  1.1682  1.1682  1.1505  1.1505  0.8777  0.8777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46060.19301139
  -Hartree energ DENC   =    -78028.75706344
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.12464682
  PAW double counting   =     82122.30750453   -81725.79177390
  entropy T*S    EENTRO =         0.01173824
  eigenvalues    EBANDS =     -5232.78693183
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.98169720 eV

  energy without entropy =     -845.99343544  energy(sigma->0) =     -845.98560995


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




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



 eigenvalue-minimisations  :  3075
 total energy-change (2. order) :-0.3001786E-02  (-0.3632033E-03)
 number of electron     560.0000151 magnetization 
 augmentation part       41.7088665 magnetization 

 Broyden mixing:
  rms(total) = 0.10791E-01    rms(broyden)= 0.10781E-01
  rms(prec ) = 0.14204E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6349
  3.6207  2.4256  2.4256  1.1425  1.1425  0.9716  0.9716  1.0071  1.0071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46060.19301139
  -Hartree energ DENC   =    -78039.89602939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.16523038
  PAW double counting   =     82165.83842195   -81769.32291182
  entropy T*S    EENTRO =         0.01177182
  eigenvalues    EBANDS =     -5221.69136432
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.98469899 eV

  energy without entropy =     -845.99647081  energy(sigma->0) =     -845.98862293


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




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



 eigenvalue-minimisations  :  3129
 total energy-change (2. order) :-0.5423044E-02  (-0.1574004E-03)
 number of electron     560.0000151 magnetization 
 augmentation part       41.7076035 magnetization 

 Broyden mixing:
  rms(total) = 0.44484E-02    rms(broyden)= 0.44416E-02
  rms(prec ) = 0.61500E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7635
  5.2213  2.7930  2.4725  1.0863  1.0863  1.1082  1.1082  0.9248  0.9171  0.9171

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46060.19301139
  -Hartree energ DENC   =    -78052.40063134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.20056882
  PAW double counting   =     82287.53955047   -81891.03124839
  entropy T*S    EENTRO =         0.01185993
  eigenvalues    EBANDS =     -5209.22040391
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.99012203 eV

  energy without entropy =     -846.00198196  energy(sigma->0) =     -845.99407534


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




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



 eigenvalue-minimisations  :  3093
 total energy-change (2. order) :-0.2465547E-02  (-0.6294759E-04)
 number of electron     560.0000151 magnetization 
 augmentation part       41.7050794 magnetization 

 Broyden mixing:
  rms(total) = 0.40630E-02    rms(broyden)= 0.40610E-02
  rms(prec ) = 0.47118E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7108
  5.5556  2.7759  2.4747  1.0990  1.0990  0.9052  0.9052  1.0223  1.0223  0.9795
  0.9795

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46060.19301139
  -Hartree energ DENC   =    -78057.58224686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.21208137
  PAW double counting   =     82288.70723246   -81892.20442598
  entropy T*S    EENTRO =         0.01189411
  eigenvalues    EBANDS =     -5204.04730507
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.99258758 eV

  energy without entropy =     -846.00448169  energy(sigma->0) =     -845.99655228


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




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



 eigenvalue-minimisations  :  3129
 total energy-change (2. order) :-0.1023056E-02  (-0.1821560E-04)
 number of electron     560.0000151 magnetization 
 augmentation part       41.7058632 magnetization 

 Broyden mixing:
  rms(total) = 0.25017E-02    rms(broyden)= 0.25006E-02
  rms(prec ) = 0.30494E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7496
  5.8639  2.7571  2.4608  1.4485  1.4485  1.0865  1.0865  0.9549  0.9549  0.9411
  0.9961  0.9961

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46060.19301139
  -Hartree energ DENC   =    -78058.31295679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.20539386
  PAW double counting   =     82276.29047529   -81879.78635858
  entropy T*S    EENTRO =         0.01189260
  eigenvalues    EBANDS =     -5203.31223941
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.99361064 eV

  energy without entropy =     -846.00550324  energy(sigma->0) =     -845.99757484


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




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



 eigenvalue-minimisations  :  2625
 total energy-change (2. order) :-0.1036856E-02  (-0.3883673E-05)
 number of electron     560.0000151 magnetization 
 augmentation part       41.7059772 magnetization 

 Broyden mixing:
  rms(total) = 0.10938E-02    rms(broyden)= 0.10933E-02
  rms(prec ) = 0.15756E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8888
  7.2426  3.2256  2.5162  2.4016  0.9642  0.9642  1.1806  1.1806  1.0447  1.0447
  0.9634  0.9634  0.8621

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46060.19301139
  -Hartree energ DENC   =    -78058.91761545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.20178862
  PAW double counting   =     82265.56330299   -81869.06084155
  entropy T*S    EENTRO =         0.01189445
  eigenvalues    EBANDS =     -5202.70335893
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.99464749 eV

  energy without entropy =     -846.00654194  energy(sigma->0) =     -845.99861231


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




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



 eigenvalue-minimisations  :  2661
 total energy-change (2. order) :-0.7694888E-03  (-0.3913832E-05)
 number of electron     560.0000151 magnetization 
 augmentation part       41.7061126 magnetization 

 Broyden mixing:
  rms(total) = 0.89684E-03    rms(broyden)= 0.89642E-03
  rms(prec ) = 0.10469E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8679
  7.3414  3.2430  2.5064  2.4104  1.3277  1.3277  0.9895  0.9895  1.0623  1.0623
  1.0973  0.9704  0.9116  0.9116

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46060.19301139
  -Hartree energ DENC   =    -78059.55814604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.19776252
  PAW double counting   =     82260.41815123   -81863.91716442
  entropy T*S    EENTRO =         0.01189930
  eigenvalues    EBANDS =     -5202.05810196
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.99541698 eV

  energy without entropy =     -846.00731628  energy(sigma->0) =     -845.99938341


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




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



 eigenvalue-minimisations  :  2634
 total energy-change (2. order) :-0.1206300E-03  (-0.2904339E-05)
 number of electron     560.0000151 magnetization 
 augmentation part       41.7060303 magnetization 

 Broyden mixing:
  rms(total) = 0.72841E-03    rms(broyden)= 0.72741E-03
  rms(prec ) = 0.82477E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8007
  7.4724  3.3211  2.5761  2.4414  1.2073  1.2073  1.0163  1.0163  1.0694  1.0694
  0.9851  0.9039  0.9039  0.9104  0.9104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46060.19301139
  -Hartree energ DENC   =    -78059.57034617
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.19918270
  PAW double counting   =     82260.65807752   -81864.15646164
  entropy T*S    EENTRO =         0.01190298
  eigenvalues    EBANDS =     -5202.04807538
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.99553761 eV

  energy without entropy =     -846.00744059  energy(sigma->0) =     -845.99950527


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




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



 eigenvalue-minimisations  :  1977
 total energy-change (2. order) :-0.4713700E-04  (-0.3487515E-06)
 number of electron     560.0000151 magnetization 
 augmentation part       41.7061347 magnetization 

 Broyden mixing:
  rms(total) = 0.46831E-03    rms(broyden)= 0.46823E-03
  rms(prec ) = 0.55062E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8544
  7.6462  3.5957  2.6591  2.4205  1.5840  1.5840  1.1264  1.1264  0.9867  0.9867
  1.0766  1.0766  1.0796  0.9244  0.9244  0.8731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46060.19301139
  -Hartree energ DENC   =    -78059.56537700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.19849504
  PAW double counting   =     82259.81750549   -81863.31550079
  entropy T*S    EENTRO =         0.01190236
  eigenvalues    EBANDS =     -5202.05279223
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.99558475 eV

  energy without entropy =     -846.00748711  energy(sigma->0) =     -845.99955220


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




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



 eigenvalue-minimisations  :  1950
 total energy-change (2. order) :-0.6949568E-04  (-0.5454348E-06)
 number of electron     560.0000151 magnetization 
 augmentation part       41.7061170 magnetization 

 Broyden mixing:
  rms(total) = 0.24507E-03    rms(broyden)= 0.24471E-03
  rms(prec ) = 0.28877E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8942
  8.1387  4.4361  2.8747  2.4848  1.7115  1.0167  1.0167  0.9900  0.9900  1.3308
  1.3308  1.2028  1.0080  1.0080  0.9081  0.8764  0.8764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46060.19301139
  -Hartree energ DENC   =    -78059.57035869
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.19935421
  PAW double counting   =     82260.47423733   -81863.97158696
  entropy T*S    EENTRO =         0.01190306
  eigenvalues    EBANDS =     -5202.04938558
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.99565424 eV

  energy without entropy =     -846.00755731  energy(sigma->0) =     -845.99962193


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




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



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.1687857E-04  (-0.3081138E-06)
 number of electron     560.0000151 magnetization 
 augmentation part       41.7060802 magnetization 

 Broyden mixing:
  rms(total) = 0.27382E-03    rms(broyden)= 0.27368E-03
  rms(prec ) = 0.29572E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8560
  8.1953  4.5072  2.8611  2.4972  1.6899  1.0859  1.0859  1.3847  1.3847  0.9859
  0.9859  1.0645  1.0645  1.1206  0.9588  0.8743  0.8743  0.7875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46060.19301139
  -Hartree energ DENC   =    -78059.57925363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.19986831
  PAW double counting   =     82260.37445672   -81863.87155739
  entropy T*S    EENTRO =         0.01190357
  eigenvalues    EBANDS =     -5202.04127108
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.99567112 eV

  energy without entropy =     -846.00757470  energy(sigma->0) =     -845.99963898


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




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



 eigenvalue-minimisations  :  2031
 total energy-change (2. order) :-0.2041255E-05  (-0.1273595E-06)
 number of electron     560.0000151 magnetization 
 augmentation part       41.7060802 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46060.19301139
  -Hartree energ DENC   =    -78059.58224982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.19987275
  PAW double counting   =     82260.65017627   -81864.14732493
  entropy T*S    EENTRO =         0.01190331
  eigenvalues    EBANDS =     -5202.03823313
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.99567316 eV

  energy without entropy =     -846.00757648  energy(sigma->0) =     -845.99964093


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




 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 -90.1670       2 -90.2205       3 -89.9472       4 -89.9898       5 -89.8920
       6 -90.1998       7 -90.1760       8 -90.0550       9 -90.1653      10 -89.9278
      11 -89.9691      12 -90.2299      13 -90.1894      14 -90.0591      15 -90.3141
      16 -90.1978      17 -90.9436      18 -90.0034      19 -90.2073      20 -90.1688
      21 -90.1985      22 -90.1056      23 -90.0954      24 -90.3279      25 -89.9877
      26 -90.3917      27 -90.1668      28 -91.0576      29 -90.5597      30 -90.3020
      31 -90.2428      32 -75.5077      33 -76.1372      34 -76.1005      35 -75.7867
      36 -76.5214      37 -75.9553      38 -76.0949      39 -75.5946      40 -76.0694
      41 -76.0813      42 -76.0758      43 -75.4892      44 -76.0837      45 -76.0398
      46 -76.0879      47 -76.4435      48 -75.5328      49 -75.8322      50 -76.0546
      51 -75.8640      52 -76.5049      53 -76.0488      54 -76.1101      55 -75.9816
      56 -76.0606      57 -76.1499      58 -76.0595      59 -76.1650      60 -76.0132
      61 -75.9764      62 -76.3235      63 -75.5379      64 -76.3359      65 -76.0840
      66 -76.6410      67 -76.5674      68 -76.2610      69 -76.0610      70 -76.3154
      71 -76.0784      72 -76.1339      73 -76.0602      74 -76.3021      75 -76.1535
      76 -76.4351      77 -76.1832      78 -75.9955      79 -75.5621      80 -75.9462
      81 -76.0454      82 -76.3328      83 -76.5646      84 -76.0763      85 -76.1036
      86 -76.6800      87 -76.0600      88 -76.3019      89 -76.0466      90 -76.2182
      91 -76.0667      92 -75.7533      93 -76.0869      94 -76.5152      95 -76.0063
      96 -76.1536      97 -76.0174      98 -76.1335      99 -75.8507     100 -75.1494
     101 -76.0640     102 -38.9957     103 -40.7474     104 -39.0345     105 -40.7237
     106 -39.0073     107 -40.7823     108 -39.0400     109 -40.7830     110 -40.1488
     111 -40.0592     112 -40.3842     113 -39.9703     114 -39.9699     115 -39.5953
     116 -40.1514     117 -39.7907
 
 
 
 E-fermi :  -1.7199     XC(G=0):  -6.1270     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1326      2.00000
      2     -21.7463      2.00000
      3     -21.6995      2.00000
      4     -21.5700      2.00000
      5     -21.5148      2.00000
      6     -21.4390      2.00000
      7     -21.4130      2.00000
      8     -21.3777      2.00000
      9     -21.3663      2.00000
     10     -21.3601      2.00000
     11     -21.3565      2.00000
     12     -21.2713      2.00000
     13     -21.2220      2.00000
     14     -21.1658      2.00000
     15     -21.0807      2.00000
     16     -20.9431      2.00000
     17     -20.8961      2.00000
     18     -20.8828      2.00000
     19     -20.8676      2.00000
     20     -20.8549      2.00000
     21     -20.8269      2.00000
     22     -20.8180      2.00000
     23     -20.7743      2.00000
     24     -20.6744      2.00000
     25     -20.5416      2.00000
     26     -20.4349      2.00000
     27     -20.4218      2.00000
     28     -20.4027      2.00000
     29     -20.3744      2.00000
     30     -20.3680      2.00000
     31     -20.3582      2.00000
     32     -20.3150      2.00000
     33     -20.2202      2.00000
     34     -20.1777      2.00000
     35     -20.1450      2.00000
     36     -20.1418      2.00000
     37     -20.0719      2.00000
     38     -20.0368      2.00000
     39     -20.0101      2.00000
     40     -19.9980      2.00000
     41     -19.9759      2.00000
     42     -19.9439      2.00000
     43     -19.9073      2.00000
     44     -19.8941      2.00000
     45     -19.8586      2.00000
     46     -19.8328      2.00000
     47     -19.8102      2.00000
     48     -19.8062      2.00000
     49     -19.7900      2.00000
     50     -19.7776      2.00000
     51     -19.7753      2.00000
     52     -19.7644      2.00000
     53     -19.7603      2.00000
     54     -19.7437      2.00000
     55     -19.7391      2.00000
     56     -19.7236      2.00000
     57     -19.7051      2.00000
     58     -19.7020      2.00000
     59     -19.6987      2.00000
     60     -19.6918      2.00000
     61     -19.6794      2.00000
     62     -19.6693      2.00000
     63     -19.6447      2.00000
     64     -19.6342      2.00000
     65     -19.6082      2.00000
     66     -19.5775      2.00000
     67     -19.5641      2.00000
     68     -19.4270      2.00000
     69     -19.2857      2.00000
     70     -19.2151      2.00000
     71     -11.5848      2.00000
     72     -11.1537      2.00000
     73     -10.9678      2.00000
     74     -10.9218      2.00000
     75     -10.8474      2.00000
     76     -10.7688      2.00000
     77     -10.7631      2.00000
     78     -10.7128      2.00000
     79     -10.6502      2.00000
     80     -10.6390      2.00000
     81     -10.3431      2.00000
     82     -10.0981      2.00000
     83     -10.0359      2.00000
     84     -10.0143      2.00000
     85      -9.8486      2.00000
     86      -9.7857      2.00000
     87      -9.7541      2.00000
     88      -9.7220      2.00000
     89      -9.7004      2.00000
     90      -9.6406      2.00000
     91      -9.5355      2.00000
     92      -9.3921      2.00000
     93      -9.0519      2.00000
     94      -8.9724      2.00000
     95      -8.9489      2.00000
     96      -8.8634      2.00000
     97      -8.8457      2.00000
     98      -8.7893      2.00000
     99      -8.7267      2.00000
    100      -8.6338      2.00000
    101      -8.6259      2.00000
    102      -8.5794      2.00000
    103      -8.4870      2.00000
    104      -8.2787      2.00000
    105      -8.2162      2.00000
    106      -8.2001      2.00000
    107      -8.1121      2.00000
    108      -8.0889      2.00000
    109      -8.0860      2.00000
    110      -8.0474      2.00000
    111      -8.0429      2.00000
    112      -7.9693      2.00000
    113      -7.9475      2.00000
    114      -7.9339      2.00000
    115      -7.8982      2.00000
    116      -7.8737      2.00000
    117      -7.8581      2.00000
    118      -7.8068      2.00000
    119      -7.7939      2.00000
    120      -7.7846      2.00000
    121      -7.7098      2.00000
    122      -7.6632      2.00000
    123      -7.6551      2.00000
    124      -7.6257      2.00000
    125      -7.6174      2.00000
    126      -7.5864      2.00000
    127      -7.5500      2.00000
    128      -7.5396      2.00000
    129      -7.4896      2.00000
    130      -7.4570      2.00000
    131      -7.4277      2.00000
    132      -7.4129      2.00000
    133      -7.3994      2.00000
    134      -7.3740      2.00000
    135      -7.2760      2.00000
    136      -7.2652      2.00000
    137      -7.1656      2.00000
    138      -6.9836      2.00000
    139      -6.9653      2.00000
    140      -6.8324      2.00000
    141      -6.6681      2.00000
    142      -6.2608      2.00000
    143      -5.9920      2.00000
    144      -5.8716      2.00000
    145      -5.8011      2.00000
    146      -5.7221      2.00000
    147      -5.6878      2.00000
    148      -5.5795      2.00000
    149      -5.5074      2.00000
    150      -5.4875      2.00000
    151      -5.4589      2.00000
    152      -5.4191      2.00000
    153      -5.4053      2.00000
    154      -5.3968      2.00000
    155      -5.3661      2.00000
    156      -5.3305      2.00000
    157      -5.3249      2.00000
    158      -5.2753      2.00000
    159      -5.2639      2.00000
    160      -5.2338      2.00000
    161      -5.2109      2.00000
    162      -5.1951      2.00000
    163      -5.1862      2.00000
    164      -5.1457      2.00000
    165      -5.1442      2.00000
    166      -5.0744      2.00000
    167      -5.0510      2.00000
    168      -5.0175      2.00000
    169      -4.9735      2.00000
    170      -4.9722      2.00000
    171      -4.9416      2.00000
    172      -4.9189      2.00000
    173      -4.8877      2.00000
    174      -4.8787      2.00000
    175      -4.8417      2.00000
    176      -4.8234      2.00000
    177      -4.8106      2.00000
    178      -4.7809      2.00000
    179      -4.7610      2.00000
    180      -4.7277      2.00000
    181      -4.6900      2.00000
    182      -4.6770      2.00000
    183      -4.6613      2.00000
    184      -4.6317      2.00000
    185      -4.6125      2.00000
    186      -4.5992      2.00000
    187      -4.5867      2.00000
    188      -4.5650      2.00000
    189      -4.5579      2.00000
    190      -4.4993      2.00000
    191      -4.4923      2.00000
    192      -4.4721      2.00000
    193      -4.4434      2.00000
    194      -4.4309      2.00000
    195      -4.3921      2.00000
    196      -4.3645      2.00000
    197      -4.3511      2.00000
    198      -4.3384      2.00000
    199      -4.2778      2.00000
    200      -4.2655      2.00000
    201      -4.2237      2.00000
    202      -4.2122      2.00000
    203      -4.2057      2.00000
    204      -4.1866      2.00000
    205      -4.1797      2.00000
    206      -4.1631      2.00000
    207      -4.1432      2.00000
    208      -4.1201      2.00000
    209      -4.1092      2.00000
    210      -4.0548      2.00000
    211      -4.0495      2.00000
    212      -4.0072      2.00000
    213      -3.9620      2.00000
    214      -3.9487      2.00000
    215      -3.9276      2.00000
    216      -3.8964      2.00000
    217      -3.8910      2.00000
    218      -3.8724      2.00000
    219      -3.8464      2.00000
    220      -3.8304      2.00000
    221      -3.7881      2.00000
    222      -3.7363      2.00000
    223      -3.7163      2.00000
    224      -3.7011      2.00000
    225      -3.6838      2.00000
    226      -3.6510      2.00000
    227      -3.6469      2.00000
    228      -3.6320      2.00000
    229      -3.6139      2.00000
    230      -3.5878      2.00000
    231      -3.5578      2.00000
    232      -3.5491      2.00000
    233      -3.4921      2.00000
    234      -3.4856      2.00000
    235      -3.4748      2.00000
    236      -3.4564      2.00000
    237      -3.4407      2.00000
    238      -3.4270      2.00000
    239      -3.4181      2.00000
    240      -3.3718      2.00000
    241      -3.3563      2.00000
    242      -3.3293      2.00000
    243      -3.3019      2.00000
    244      -3.2632      2.00000
    245      -3.2402      2.00000
    246      -3.2327      2.00000
    247      -3.2115      2.00000
    248      -3.1654      2.00000
    249      -3.1543      2.00000
    250      -3.1479      2.00000
    251      -3.1179      2.00000
    252      -3.1084      2.00000
    253      -3.0696      2.00000
    254      -3.0543      2.00000
    255      -3.0451      2.00000
    256      -3.0355      2.00000
    257      -3.0148      2.00000
    258      -3.0033      2.00000
    259      -2.9860      2.00000
    260      -2.9572      2.00000
    261      -2.9334      2.00000
    262      -2.9250      2.00000
    263      -2.9019      2.00000
    264      -2.8805      2.00000
    265      -2.8145      2.00000
    266      -2.7726      2.00000
    267      -2.7494      2.00000
    268      -2.7392      2.00000
    269      -2.7246      2.00000
    270      -2.6876      2.00000
    271      -2.6841      2.00000
    272      -2.6450      2.00000
    273      -2.6202      2.00000
    274      -2.5810      2.00000
    275      -2.5425      2.00000
    276      -2.5214      2.00000
    277      -2.4671      2.00000
    278      -2.4602      2.00000
    279      -2.2550      2.00102
    280      -1.8901      2.00385
    281       2.7185     -0.00000
    282       3.0731     -0.00000
    283       3.6735      0.00000
    284       4.0796      0.00000
    285       4.3391      0.00000
    286       4.3640      0.00000
    287       4.5132      0.00000
    288       4.6635      0.00000
    289       4.6891      0.00000
    290       4.9026      0.00000
    291       5.0093      0.00000
    292       5.0630      0.00000
    293       5.1115      0.00000
    294       5.2485      0.00000
    295       5.2686      0.00000
    296       5.3695      0.00000
    297       5.4043      0.00000
    298       5.4180      0.00000
    299       5.5538      0.00000
    300       5.5666      0.00000
    301       5.6740      0.00000
    302       5.7087      0.00000
    303       5.8193      0.00000
    304       5.8766      0.00000
    305       5.9106      0.00000
    306       5.9750      0.00000
    307       6.0483      0.00000
    308       6.0986      0.00000
    309       6.1500      0.00000
    310       6.2006      0.00000
    311       6.2223      0.00000
    312       6.2602      0.00000
    313       6.3617      0.00000
    314       6.3706      0.00000
    315       6.4009      0.00000
    316       6.4517      0.00000
    317       6.4643      0.00000
    318       6.5137      0.00000
    319       6.5443      0.00000
    320       6.5817      0.00000
    321       6.6016      0.00000
    322       6.6198      0.00000
    323       6.6494      0.00000
    324       6.6816      0.00000
    325       6.7002      0.00000
    326       6.7478      0.00000
    327       6.7667      0.00000
    328       6.8045      0.00000
    329       6.8391      0.00000
    330       6.8560      0.00000
    331       6.9055      0.00000
    332       6.9183      0.00000
    333       6.9641      0.00000
    334       6.9868      0.00000
    335       7.0140      0.00000
    336       7.0375      0.00000
    337       7.0932      0.00000
    338       7.1121      0.00000
    339       7.1519      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1134      2.00000
      2     -21.7287      2.00000
      3     -21.6641      2.00000
      4     -21.6073      2.00000
      5     -21.5530      2.00000
      6     -21.5061      2.00000
      7     -21.4263      2.00000
      8     -21.3366      2.00000
      9     -21.3250      2.00000
     10     -21.3010      2.00000
     11     -21.2924      2.00000
     12     -21.2546      2.00000
     13     -21.2526      2.00000
     14     -21.2025      2.00000
     15     -21.1823      2.00000
     16     -21.1423      2.00000
     17     -20.9872      2.00000
     18     -20.9397      2.00000
     19     -20.8479      2.00000
     20     -20.8101      2.00000
     21     -20.7762      2.00000
     22     -20.6843      2.00000
     23     -20.6360      2.00000
     24     -20.5761      2.00000
     25     -20.5685      2.00000
     26     -20.4931      2.00000
     27     -20.4728      2.00000
     28     -20.4326      2.00000
     29     -20.3899      2.00000
     30     -20.3244      2.00000
     31     -20.2577      2.00000
     32     -20.2434      2.00000
     33     -20.2237      2.00000
     34     -20.1990      2.00000
     35     -20.1575      2.00000
     36     -20.1209      2.00000
     37     -20.0814      2.00000
     38     -20.0341      2.00000
     39     -19.9945      2.00000
     40     -19.9744      2.00000
     41     -19.9574      2.00000
     42     -19.9487      2.00000
     43     -19.9095      2.00000
     44     -19.8917      2.00000
     45     -19.8661      2.00000
     46     -19.8466      2.00000
     47     -19.8224      2.00000
     48     -19.8104      2.00000
     49     -19.7997      2.00000
     50     -19.7900      2.00000
     51     -19.7833      2.00000
     52     -19.7656      2.00000
     53     -19.7591      2.00000
     54     -19.7528      2.00000
     55     -19.7416      2.00000
     56     -19.7370      2.00000
     57     -19.7275      2.00000
     58     -19.7250      2.00000
     59     -19.7068      2.00000
     60     -19.7019      2.00000
     61     -19.6895      2.00000
     62     -19.6842      2.00000
     63     -19.6652      2.00000
     64     -19.6259      2.00000
     65     -19.6055      2.00000
     66     -19.5709      2.00000
     67     -19.5648      2.00000
     68     -19.4271      2.00000
     69     -19.2849      2.00000
     70     -19.2151      2.00000
     71     -11.3566      2.00000
     72     -11.2611      2.00000
     73     -11.0253      2.00000
     74     -10.9816      2.00000
     75     -10.8722      2.00000
     76     -10.7644      2.00000
     77     -10.6006      2.00000
     78     -10.5930      2.00000
     79     -10.5815      2.00000
     80     -10.4686      2.00000
     81     -10.4404      2.00000
     82     -10.4088      2.00000
     83     -10.3692      2.00000
     84     -10.1711      2.00000
     85     -10.0330      2.00000
     86      -9.8366      2.00000
     87      -9.8110      2.00000
     88      -9.6161      2.00000
     89      -9.4796      2.00000
     90      -9.2291      2.00000
     91      -9.2042      2.00000
     92      -9.0983      2.00000
     93      -9.0729      2.00000
     94      -9.0495      2.00000
     95      -9.0302      2.00000
     96      -8.9974      2.00000
     97      -8.9822      2.00000
     98      -8.9006      2.00000
     99      -8.8266      2.00000
    100      -8.7697      2.00000
    101      -8.7163      2.00000
    102      -8.5380      2.00000
    103      -8.3795      2.00000
    104      -8.3100      2.00000
    105      -8.3015      2.00000
    106      -8.1534      2.00000
    107      -8.1201      2.00000
    108      -8.0861      2.00000
    109      -8.0709      2.00000
    110      -8.0642      2.00000
    111      -8.0047      2.00000
    112      -7.9620      2.00000
    113      -7.9327      2.00000
    114      -7.9149      2.00000
    115      -7.8906      2.00000
    116      -7.8646      2.00000
    117      -7.8428      2.00000
    118      -7.8107      2.00000
    119      -7.7623      2.00000
    120      -7.7330      2.00000
    121      -7.6874      2.00000
    122      -7.6575      2.00000
    123      -7.6495      2.00000
    124      -7.6292      2.00000
    125      -7.6026      2.00000
    126      -7.5623      2.00000
    127      -7.5620      2.00000
    128      -7.5337      2.00000
    129      -7.4842      2.00000
    130      -7.4684      2.00000
    131      -7.4515      2.00000
    132      -7.4185      2.00000
    133      -7.4159      2.00000
    134      -7.3832      2.00000
    135      -7.3266      2.00000
    136      -7.2928      2.00000
    137      -7.2469      2.00000
    138      -6.9963      2.00000
    139      -6.9494      2.00000
    140      -6.7849      2.00000
    141      -6.6552      2.00000
    142      -6.3118      2.00000
    143      -5.9786      2.00000
    144      -5.8155      2.00000
    145      -5.7778      2.00000
    146      -5.7508      2.00000
    147      -5.7113      2.00000
    148      -5.5734      2.00000
    149      -5.5490      2.00000
    150      -5.4942      2.00000
    151      -5.4549      2.00000
    152      -5.4358      2.00000
    153      -5.4166      2.00000
    154      -5.3971      2.00000
    155      -5.3240      2.00000
    156      -5.2969      2.00000
    157      -5.2916      2.00000
    158      -5.2544      2.00000
    159      -5.2333      2.00000
    160      -5.2176      2.00000
    161      -5.1998      2.00000
    162      -5.1682      2.00000
    163      -5.1431      2.00000
    164      -5.1165      2.00000
    165      -5.0862      2.00000
    166      -5.0796      2.00000
    167      -5.0638      2.00000
    168      -5.0387      2.00000
    169      -5.0133      2.00000
    170      -4.9908      2.00000
    171      -4.9827      2.00000
    172      -4.9611      2.00000
    173      -4.9339      2.00000
    174      -4.9084      2.00000
    175      -4.8624      2.00000
    176      -4.8517      2.00000
    177      -4.8113      2.00000
    178      -4.7948      2.00000
    179      -4.7707      2.00000
    180      -4.7284      2.00000
    181      -4.7177      2.00000
    182      -4.6938      2.00000
    183      -4.6515      2.00000
    184      -4.6456      2.00000
    185      -4.6169      2.00000
    186      -4.6013      2.00000
    187      -4.5751      2.00000
    188      -4.5536      2.00000
    189      -4.5230      2.00000
    190      -4.5022      2.00000
    191      -4.4790      2.00000
    192      -4.4606      2.00000
    193      -4.4255      2.00000
    194      -4.3925      2.00000
    195      -4.3573      2.00000
    196      -4.3498      2.00000
    197      -4.3230      2.00000
    198      -4.2981      2.00000
    199      -4.2813      2.00000
    200      -4.2490      2.00000
    201      -4.2135      2.00000
    202      -4.1902      2.00000
    203      -4.1842      2.00000
    204      -4.1719      2.00000
    205      -4.1601      2.00000
    206      -4.1262      2.00000
    207      -4.0969      2.00000
    208      -4.0802      2.00000
    209      -4.0701      2.00000
    210      -4.0394      2.00000
    211      -4.0345      2.00000
    212      -4.0215      2.00000
    213      -3.9938      2.00000
    214      -3.9651      2.00000
    215      -3.9538      2.00000
    216      -3.9247      2.00000
    217      -3.9037      2.00000
    218      -3.8657      2.00000
    219      -3.8527      2.00000
    220      -3.8411      2.00000
    221      -3.8187      2.00000
    222      -3.7977      2.00000
    223      -3.7808      2.00000
    224      -3.7566      2.00000
    225      -3.7095      2.00000
    226      -3.6868      2.00000
    227      -3.6557      2.00000
    228      -3.6412      2.00000
    229      -3.6325      2.00000
    230      -3.6127      2.00000
    231      -3.5880      2.00000
    232      -3.5639      2.00000
    233      -3.5335      2.00000
    234      -3.5134      2.00000
    235      -3.4912      2.00000
    236      -3.4738      2.00000
    237      -3.4506      2.00000
    238      -3.4278      2.00000
    239      -3.3952      2.00000
    240      -3.3483      2.00000
    241      -3.3342      2.00000
    242      -3.3109      2.00000
    243      -3.2818      2.00000
    244      -3.2388      2.00000
    245      -3.2196      2.00000
    246      -3.2140      2.00000
    247      -3.1715      2.00000
    248      -3.1487      2.00000
    249      -3.1436      2.00000
    250      -3.1133      2.00000
    251      -3.1096      2.00000
    252      -3.0894      2.00000
    253      -3.0837      2.00000
    254      -3.0536      2.00000
    255      -3.0350      2.00000
    256      -3.0231      2.00000
    257      -3.0102      2.00000
    258      -2.9884      2.00000
    259      -2.9795      2.00000
    260      -2.9589      2.00000
    261      -2.9426      2.00000
    262      -2.9017      2.00000
    263      -2.8858      2.00000
    264      -2.8674      2.00000
    265      -2.8120      2.00000
    266      -2.7949      2.00000
    267      -2.7899      2.00000
    268      -2.7348      2.00000
    269      -2.6915      2.00000
    270      -2.6788      2.00000
    271      -2.6696      2.00000
    272      -2.6650      2.00000
    273      -2.6209      2.00000
    274      -2.6043      2.00000
    275      -2.5645      2.00000
    276      -2.5560      2.00000
    277      -2.5066      2.00000
    278      -2.4858      2.00000
    279      -2.2588      2.00093
    280      -1.8860      1.99478
    281       3.0012     -0.00000
    282       3.4993     -0.00000
    283       3.5791     -0.00000
    284       3.8132      0.00000
    285       4.0780      0.00000
    286       4.2087      0.00000
    287       4.5093      0.00000
    288       4.6269      0.00000
    289       4.6875      0.00000
    290       4.7602      0.00000
    291       4.8535      0.00000
    292       4.9108      0.00000
    293       5.0816      0.00000
    294       5.1502      0.00000
    295       5.2582      0.00000
    296       5.4159      0.00000
    297       5.4795      0.00000
    298       5.5705      0.00000
    299       5.6042      0.00000
    300       5.6507      0.00000
    301       5.7596      0.00000
    302       5.7638      0.00000
    303       5.8385      0.00000
    304       5.9062      0.00000
    305       5.9834      0.00000
    306       6.0025      0.00000
    307       6.0563      0.00000
    308       6.1059      0.00000
    309       6.1221      0.00000
    310       6.1801      0.00000
    311       6.2303      0.00000
    312       6.2552      0.00000
    313       6.2981      0.00000
    314       6.3842      0.00000
    315       6.3935      0.00000
    316       6.4535      0.00000
    317       6.5062      0.00000
    318       6.5363      0.00000
    319       6.5645      0.00000
    320       6.5786      0.00000
    321       6.6372      0.00000
    322       6.6575      0.00000
    323       6.6866      0.00000
    324       6.7281      0.00000
    325       6.7598      0.00000
    326       6.8112      0.00000
    327       6.8297      0.00000
    328       6.8449      0.00000
    329       6.8540      0.00000
    330       6.8921      0.00000
    331       6.8997      0.00000
    332       6.9255      0.00000
    333       6.9586      0.00000
    334       6.9748      0.00000
    335       6.9946      0.00000
    336       7.0208      0.00000
    337       7.0582      0.00000
    338       7.0699      0.00000
    339       7.1305      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.1189      2.00000
      2     -21.7124      2.00000
      3     -21.6525      2.00000
      4     -21.6202      2.00000
      5     -21.5530      2.00000
      6     -21.4783      2.00000
      7     -21.4576      2.00000
      8     -21.3359      2.00000
      9     -21.3015      2.00000
     10     -21.2878      2.00000
     11     -21.2825      2.00000
     12     -21.2561      2.00000
     13     -21.2393      2.00000
     14     -21.2303      2.00000
     15     -21.2065      2.00000
     16     -21.1711      2.00000
     17     -21.0100      2.00000
     18     -20.9504      2.00000
     19     -20.8703      2.00000
     20     -20.8161      2.00000
     21     -20.7192      2.00000
     22     -20.6510      2.00000
     23     -20.5999      2.00000
     24     -20.5505      2.00000
     25     -20.5291      2.00000
     26     -20.5165      2.00000
     27     -20.4880      2.00000
     28     -20.4789      2.00000
     29     -20.3955      2.00000
     30     -20.3443      2.00000
     31     -20.2990      2.00000
     32     -20.2659      2.00000
     33     -20.2504      2.00000
     34     -20.2122      2.00000
     35     -20.1692      2.00000
     36     -20.0884      2.00000
     37     -20.0435      2.00000
     38     -20.0110      2.00000
     39     -19.9987      2.00000
     40     -19.9894      2.00000
     41     -19.9706      2.00000
     42     -19.9173      2.00000
     43     -19.9120      2.00000
     44     -19.8842      2.00000
     45     -19.8623      2.00000
     46     -19.8308      2.00000
     47     -19.8240      2.00000
     48     -19.8194      2.00000
     49     -19.7992      2.00000
     50     -19.7797      2.00000
     51     -19.7742      2.00000
     52     -19.7606      2.00000
     53     -19.7517      2.00000
     54     -19.7504      2.00000
     55     -19.7416      2.00000
     56     -19.7320      2.00000
     57     -19.6995      2.00000
     58     -19.6961      2.00000
     59     -19.6901      2.00000
     60     -19.6797      2.00000
     61     -19.6711      2.00000
     62     -19.6706      2.00000
     63     -19.6590      2.00000
     64     -19.6495      2.00000
     65     -19.6431      2.00000
     66     -19.6177      2.00000
     67     -19.5802      2.00000
     68     -19.4852      2.00000
     69     -19.2736      2.00000
     70     -19.2138      2.00000
     71     -11.3768      2.00000
     72     -11.3130      2.00000
     73     -11.0858      2.00000
     74     -10.9883      2.00000
     75     -10.8336      2.00000
     76     -10.6649      2.00000
     77     -10.6060      2.00000
     78     -10.4976      2.00000
     79     -10.4820      2.00000
     80     -10.4594      2.00000
     81     -10.4302      2.00000
     82     -10.3961      2.00000
     83     -10.3582      2.00000
     84     -10.3339      2.00000
     85      -9.9818      2.00000
     86      -9.9580      2.00000
     87      -9.9044      2.00000
     88      -9.6276      2.00000
     89      -9.3523      2.00000
     90      -9.1938      2.00000
     91      -9.1588      2.00000
     92      -9.1189      2.00000
     93      -9.1016      2.00000
     94      -9.0720      2.00000
     95      -9.0565      2.00000
     96      -9.0205      2.00000
     97      -8.9253      2.00000
     98      -8.8774      2.00000
     99      -8.7528      2.00000
    100      -8.6410      2.00000
    101      -8.5258      2.00000
    102      -8.5074      2.00000
    103      -8.4731      2.00000
    104      -8.4420      2.00000
    105      -8.3480      2.00000
    106      -8.2914      2.00000
    107      -8.2331      2.00000
    108      -8.1719      2.00000
    109      -8.1354      2.00000
    110      -8.0762      2.00000
    111      -8.0194      2.00000
    112      -8.0051      2.00000
    113      -7.9171      2.00000
    114      -7.8974      2.00000
    115      -7.8698      2.00000
    116      -7.8405      2.00000
    117      -7.8198      2.00000
    118      -7.7669      2.00000
    119      -7.7606      2.00000
    120      -7.7262      2.00000
    121      -7.6920      2.00000
    122      -7.6755      2.00000
    123      -7.6474      2.00000
    124      -7.5953      2.00000
    125      -7.5788      2.00000
    126      -7.5743      2.00000
    127      -7.5601      2.00000
    128      -7.5311      2.00000
    129      -7.5046      2.00000
    130      -7.4828      2.00000
    131      -7.4769      2.00000
    132      -7.4623      2.00000
    133      -7.4339      2.00000
    134      -7.3700      2.00000
    135      -7.3480      2.00000
    136      -7.3014      2.00000
    137      -7.1662      2.00000
    138      -6.9860      2.00000
    139      -6.9401      2.00000
    140      -6.8178      2.00000
    141      -6.6654      2.00000
    142      -6.2529      2.00000
    143      -5.9577      2.00000
    144      -5.8672      2.00000
    145      -5.6986      2.00000
    146      -5.6408      2.00000
    147      -5.5676      2.00000
    148      -5.5651      2.00000
    149      -5.5321      2.00000
    150      -5.4966      2.00000
    151      -5.4615      2.00000
    152      -5.4351      2.00000
    153      -5.4054      2.00000
    154      -5.3990      2.00000
    155      -5.3700      2.00000
    156      -5.3536      2.00000
    157      -5.3187      2.00000
    158      -5.2835      2.00000
    159      -5.2709      2.00000
    160      -5.2346      2.00000
    161      -5.1742      2.00000
    162      -5.1354      2.00000
    163      -5.1184      2.00000
    164      -5.1036      2.00000
    165      -5.0883      2.00000
    166      -5.0783      2.00000
    167      -5.0491      2.00000
    168      -5.0087      2.00000
    169      -4.9861      2.00000
    170      -4.9789      2.00000
    171      -4.9633      2.00000
    172      -4.9488      2.00000
    173      -4.9172      2.00000
    174      -4.8883      2.00000
    175      -4.8628      2.00000
    176      -4.8312      2.00000
    177      -4.8156      2.00000
    178      -4.7922      2.00000
    179      -4.7681      2.00000
    180      -4.7550      2.00000
    181      -4.7540      2.00000
    182      -4.6948      2.00000
    183      -4.6865      2.00000
    184      -4.6723      2.00000
    185      -4.6550      2.00000
    186      -4.6284      2.00000
    187      -4.5961      2.00000
    188      -4.5885      2.00000
    189      -4.5421      2.00000
    190      -4.5111      2.00000
    191      -4.4868      2.00000
    192      -4.4807      2.00000
    193      -4.4604      2.00000
    194      -4.4459      2.00000
    195      -4.4149      2.00000
    196      -4.3910      2.00000
    197      -4.3636      2.00000
    198      -4.3421      2.00000
    199      -4.2730      2.00000
    200      -4.2361      2.00000
    201      -4.1996      2.00000
    202      -4.1865      2.00000
    203      -4.1615      2.00000
    204      -4.1560      2.00000
    205      -4.1284      2.00000
    206      -4.1111      2.00000
    207      -4.0895      2.00000
    208      -4.0733      2.00000
    209      -4.0531      2.00000
    210      -4.0455      2.00000
    211      -4.0145      2.00000
    212      -3.9859      2.00000
    213      -3.9774      2.00000
    214      -3.9574      2.00000
    215      -3.9214      2.00000
    216      -3.9100      2.00000
    217      -3.8917      2.00000
    218      -3.8717      2.00000
    219      -3.8481      2.00000
    220      -3.8390      2.00000
    221      -3.8237      2.00000
    222      -3.7749      2.00000
    223      -3.7517      2.00000
    224      -3.7299      2.00000
    225      -3.7233      2.00000
    226      -3.7134      2.00000
    227      -3.6656      2.00000
    228      -3.6389      2.00000
    229      -3.6331      2.00000
    230      -3.5939      2.00000
    231      -3.5564      2.00000
    232      -3.5452      2.00000
    233      -3.5226      2.00000
    234      -3.5010      2.00000
    235      -3.4851      2.00000
    236      -3.4490      2.00000
    237      -3.4165      2.00000
    238      -3.4105      2.00000
    239      -3.3983      2.00000
    240      -3.3280      2.00000
    241      -3.3055      2.00000
    242      -3.2761      2.00000
    243      -3.2672      2.00000
    244      -3.2412      2.00000
    245      -3.2386      2.00000
    246      -3.2124      2.00000
    247      -3.2068      2.00000
    248      -3.1815      2.00000
    249      -3.1650      2.00000
    250      -3.1536      2.00000
    251      -3.1268      2.00000
    252      -3.1181      2.00000
    253      -3.0937      2.00000
    254      -3.0889      2.00000
    255      -3.0609      2.00000
    256      -3.0473      2.00000
    257      -3.0183      2.00000
    258      -2.9927      2.00000
    259      -2.9792      2.00000
    260      -2.9450      2.00000
    261      -2.9339      2.00000
    262      -2.9277      2.00000
    263      -2.8885      2.00000
    264      -2.8654      2.00000
    265      -2.8564      2.00000
    266      -2.7945      2.00000
    267      -2.7602      2.00000
    268      -2.7101      2.00000
    269      -2.6993      2.00000
    270      -2.6899      2.00000
    271      -2.6808      2.00000
    272      -2.6582      2.00000
    273      -2.6488      2.00000
    274      -2.5896      2.00000
    275      -2.5862      2.00000
    276      -2.5054      2.00000
    277      -2.4863      2.00000
    278      -2.4732      2.00000
    279      -2.2842      2.00049
    280      -1.8902      2.00402
    281       3.1950     -0.00000
    282       3.4243     -0.00000
    283       3.5561     -0.00000
    284       3.5901     -0.00000
    285       4.1151      0.00000
    286       4.1925      0.00000
    287       4.5052      0.00000
    288       4.6242      0.00000
    289       4.6425      0.00000
    290       4.6813      0.00000
    291       4.8559      0.00000
    292       5.0055      0.00000
    293       5.1234      0.00000
    294       5.1967      0.00000
    295       5.3388      0.00000
    296       5.3913      0.00000
    297       5.5393      0.00000
    298       5.5728      0.00000
    299       5.6034      0.00000
    300       5.6673      0.00000
    301       5.7169      0.00000
    302       5.7632      0.00000
    303       5.7854      0.00000
    304       5.8507      0.00000
    305       5.8735      0.00000
    306       5.9586      0.00000
    307       6.0705      0.00000
    308       6.1208      0.00000
    309       6.1907      0.00000
    310       6.1987      0.00000
    311       6.2430      0.00000
    312       6.2823      0.00000
    313       6.3547      0.00000
    314       6.4120      0.00000
    315       6.4341      0.00000
    316       6.4584      0.00000
    317       6.4801      0.00000
    318       6.5296      0.00000
    319       6.5361      0.00000
    320       6.5690      0.00000
    321       6.5777      0.00000
    322       6.6429      0.00000
    323       6.6545      0.00000
    324       6.6829      0.00000
    325       6.7165      0.00000
    326       6.7722      0.00000
    327       6.8274      0.00000
    328       6.8461      0.00000
    329       6.8798      0.00000
    330       6.8918      0.00000
    331       6.9022      0.00000
    332       6.9544      0.00000
    333       6.9690      0.00000
    334       6.9898      0.00000
    335       7.0424      0.00000
    336       7.0823      0.00000
    337       7.1137      0.00000
    338       7.1156      0.00000
    339       7.1551      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.1018      2.00000
      2     -21.7014      2.00000
      3     -21.6068      2.00000
      4     -21.5546      2.00000
      5     -21.5213      2.00000
      6     -21.5089      2.00000
      7     -21.4763      2.00000
      8     -21.4346      2.00000
      9     -21.4215      2.00000
     10     -21.4104      2.00000
     11     -21.3118      2.00000
     12     -21.2974      2.00000
     13     -21.2071      2.00000
     14     -21.1949      2.00000
     15     -21.1236      2.00000
     16     -21.0745      2.00000
     17     -20.9764      2.00000
     18     -20.9326      2.00000
     19     -20.8717      2.00000
     20     -20.8163      2.00000
     21     -20.7772      2.00000
     22     -20.7158      2.00000
     23     -20.6733      2.00000
     24     -20.5770      2.00000
     25     -20.5435      2.00000
     26     -20.5219      2.00000
     27     -20.4097      2.00000
     28     -20.3644      2.00000
     29     -20.3550      2.00000
     30     -20.3156      2.00000
     31     -20.2487      2.00000
     32     -20.2256      2.00000
     33     -20.1837      2.00000
     34     -20.1330      2.00000
     35     -20.1098      2.00000
     36     -20.0898      2.00000
     37     -20.0790      2.00000
     38     -20.0619      2.00000
     39     -20.0488      2.00000
     40     -20.0050      2.00000
     41     -19.9861      2.00000
     42     -19.9473      2.00000
     43     -19.9206      2.00000
     44     -19.8974      2.00000
     45     -19.8637      2.00000
     46     -19.8395      2.00000
     47     -19.8369      2.00000
     48     -19.8130      2.00000
     49     -19.8076      2.00000
     50     -19.7824      2.00000
     51     -19.7734      2.00000
     52     -19.7584      2.00000
     53     -19.7501      2.00000
     54     -19.7439      2.00000
     55     -19.7402      2.00000
     56     -19.7345      2.00000
     57     -19.7262      2.00000
     58     -19.7200      2.00000
     59     -19.7142      2.00000
     60     -19.6953      2.00000
     61     -19.6837      2.00000
     62     -19.6688      2.00000
     63     -19.6604      2.00000
     64     -19.6471      2.00000
     65     -19.6405      2.00000
     66     -19.6125      2.00000
     67     -19.5872      2.00000
     68     -19.4834      2.00000
     69     -19.2732      2.00000
     70     -19.2128      2.00000
     71     -11.1906      2.00000
     72     -11.0868      2.00000
     73     -11.0248      2.00000
     74     -11.0008      2.00000
     75     -10.9495      2.00000
     76     -10.8532      2.00000
     77     -10.7413      2.00000
     78     -10.6718      2.00000
     79     -10.5999      2.00000
     80     -10.5800      2.00000
     81     -10.4915      2.00000
     82     -10.3451      2.00000
     83     -10.2271      2.00000
     84     -10.1831      2.00000
     85     -10.0129      2.00000
     86      -9.8294      2.00000
     87      -9.7170      2.00000
     88      -9.6005      2.00000
     89      -9.4763      2.00000
     90      -9.3670      2.00000
     91      -9.3078      2.00000
     92      -9.1457      2.00000
     93      -9.0934      2.00000
     94      -9.0004      2.00000
     95      -8.9755      2.00000
     96      -8.9274      2.00000
     97      -8.8405      2.00000
     98      -8.7699      2.00000
     99      -8.6720      2.00000
    100      -8.6607      2.00000
    101      -8.6029      2.00000
    102      -8.5243      2.00000
    103      -8.5041      2.00000
    104      -8.4817      2.00000
    105      -8.3906      2.00000
    106      -8.3583      2.00000
    107      -8.2981      2.00000
    108      -8.2231      2.00000
    109      -8.1559      2.00000
    110      -8.0259      2.00000
    111      -7.9772      2.00000
    112      -7.9703      2.00000
    113      -7.9572      2.00000
    114      -7.8562      2.00000
    115      -7.8283      2.00000
    116      -7.8002      2.00000
    117      -7.7890      2.00000
    118      -7.7465      2.00000
    119      -7.7283      2.00000
    120      -7.7196      2.00000
    121      -7.6969      2.00000
    122      -7.6682      2.00000
    123      -7.6522      2.00000
    124      -7.6273      2.00000
    125      -7.6127      2.00000
    126      -7.5941      2.00000
    127      -7.5542      2.00000
    128      -7.5431      2.00000
    129      -7.5161      2.00000
    130      -7.4868      2.00000
    131      -7.4594      2.00000
    132      -7.4440      2.00000
    133      -7.4360      2.00000
    134      -7.3816      2.00000
    135      -7.3798      2.00000
    136      -7.3138      2.00000
    137      -7.2359      2.00000
    138      -7.0037      2.00000
    139      -6.9316      2.00000
    140      -6.7617      2.00000
    141      -6.6596      2.00000
    142      -6.3087      2.00000
    143      -5.9797      2.00000
    144      -5.7866      2.00000
    145      -5.6971      2.00000
    146      -5.6252      2.00000
    147      -5.6169      2.00000
    148      -5.5660      2.00000
    149      -5.5460      2.00000
    150      -5.4809      2.00000
    151      -5.4301      2.00000
    152      -5.4200      2.00000
    153      -5.3773      2.00000
    154      -5.3732      2.00000
    155      -5.3449      2.00000
    156      -5.3424      2.00000
    157      -5.3141      2.00000
    158      -5.2554      2.00000
    159      -5.2387      2.00000
    160      -5.2097      2.00000
    161      -5.2030      2.00000
    162      -5.1718      2.00000
    163      -5.1612      2.00000
    164      -5.1181      2.00000
    165      -5.1093      2.00000
    166      -5.0883      2.00000
    167      -5.0611      2.00000
    168      -5.0530      2.00000
    169      -5.0128      2.00000
    170      -4.9994      2.00000
    171      -4.9729      2.00000
    172      -4.9391      2.00000
    173      -4.9109      2.00000
    174      -4.8839      2.00000
    175      -4.8440      2.00000
    176      -4.8280      2.00000
    177      -4.8013      2.00000
    178      -4.7855      2.00000
    179      -4.7652      2.00000
    180      -4.7574      2.00000
    181      -4.7207      2.00000
    182      -4.7160      2.00000
    183      -4.7035      2.00000
    184      -4.6806      2.00000
    185      -4.6697      2.00000
    186      -4.6349      2.00000
    187      -4.5901      2.00000
    188      -4.5825      2.00000
    189      -4.5666      2.00000
    190      -4.5339      2.00000
    191      -4.5017      2.00000
    192      -4.4961      2.00000
    193      -4.4574      2.00000
    194      -4.4178      2.00000
    195      -4.3831      2.00000
    196      -4.3380      2.00000
    197      -4.3002      2.00000
    198      -4.2620      2.00000
    199      -4.2549      2.00000
    200      -4.2366      2.00000
    201      -4.2036      2.00000
    202      -4.1710      2.00000
    203      -4.1509      2.00000
    204      -4.1385      2.00000
    205      -4.1060      2.00000
    206      -4.0960      2.00000
    207      -4.0818      2.00000
    208      -4.0623      2.00000
    209      -4.0451      2.00000
    210      -4.0250      2.00000
    211      -4.0117      2.00000
    212      -3.9989      2.00000
    213      -3.9813      2.00000
    214      -3.9329      2.00000
    215      -3.9212      2.00000
    216      -3.9018      2.00000
    217      -3.8895      2.00000
    218      -3.8684      2.00000
    219      -3.8439      2.00000
    220      -3.8240      2.00000
    221      -3.8174      2.00000
    222      -3.8082      2.00000
    223      -3.7773      2.00000
    224      -3.7668      2.00000
    225      -3.7520      2.00000
    226      -3.7378      2.00000
    227      -3.7171      2.00000
    228      -3.6694      2.00000
    229      -3.6676      2.00000
    230      -3.6453      2.00000
    231      -3.6060      2.00000
    232      -3.5918      2.00000
    233      -3.5635      2.00000
    234      -3.5219      2.00000
    235      -3.4827      2.00000
    236      -3.4581      2.00000
    237      -3.4417      2.00000
    238      -3.4008      2.00000
    239      -3.3588      2.00000
    240      -3.3473      2.00000
    241      -3.3375      2.00000
    242      -3.3230      2.00000
    243      -3.2791      2.00000
    244      -3.2435      2.00000
    245      -3.2225      2.00000
    246      -3.2111      2.00000
    247      -3.1884      2.00000
    248      -3.1465      2.00000
    249      -3.1205      2.00000
    250      -3.1060      2.00000
    251      -3.0822      2.00000
    252      -3.0772      2.00000
    253      -3.0570      2.00000
    254      -3.0488      2.00000
    255      -3.0362      2.00000
    256      -3.0172      2.00000
    257      -2.9974      2.00000
    258      -2.9894      2.00000
    259      -2.9645      2.00000
    260      -2.9585      2.00000
    261      -2.9536      2.00000
    262      -2.9297      2.00000
    263      -2.8920      2.00000
    264      -2.8588      2.00000
    265      -2.8076      2.00000
    266      -2.7997      2.00000
    267      -2.7794      2.00000
    268      -2.7541      2.00000
    269      -2.7384      2.00000
    270      -2.6796      2.00000
    271      -2.6678      2.00000
    272      -2.6422      2.00000
    273      -2.6191      2.00000
    274      -2.6034      2.00000
    275      -2.5985      2.00000
    276      -2.5705      2.00000
    277      -2.5414      2.00000
    278      -2.5005      2.00000
    279      -2.2866      2.00046
    280      -1.8858      1.99443
    281       3.3887     -0.00000
    282       3.7369      0.00000
    283       3.8948      0.00000
    284       3.9534      0.00000
    285       3.9903      0.00000
    286       4.0158      0.00000
    287       4.1558      0.00000
    288       4.3112      0.00000
    289       4.5319      0.00000
    290       4.6119      0.00000
    291       4.7165      0.00000
    292       4.7442      0.00000
    293       4.9811      0.00000
    294       5.0787      0.00000
    295       5.2117      0.00000
    296       5.2683      0.00000
    297       5.3755      0.00000
    298       5.3898      0.00000
    299       5.4751      0.00000
    300       5.5497      0.00000
    301       5.6496      0.00000
    302       5.7661      0.00000
    303       5.8927      0.00000
    304       6.0163      0.00000
    305       6.0873      0.00000
    306       6.1471      0.00000
    307       6.1828      0.00000
    308       6.2495      0.00000
    309       6.2721      0.00000
    310       6.3420      0.00000
    311       6.4106      0.00000
    312       6.4154      0.00000
    313       6.4339      0.00000
    314       6.4662      0.00000
    315       6.4903      0.00000
    316       6.5153      0.00000
    317       6.5666      0.00000
    318       6.6034      0.00000
    319       6.6169      0.00000
    320       6.6337      0.00000
    321       6.6769      0.00000
    322       6.7030      0.00000
    323       6.7472      0.00000
    324       6.7619      0.00000
    325       6.8097      0.00000
    326       6.8328      0.00000
    327       6.8652      0.00000
    328       6.8784      0.00000
    329       6.9007      0.00000
    330       6.9169      0.00000
    331       6.9469      0.00000
    332       6.9685      0.00000
    333       6.9917      0.00000
    334       7.0008      0.00000
    335       7.0148      0.00000
    336       7.0544      0.00000
    337       7.0701      0.00000
    338       7.1165      0.00000
    339       7.1656      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
 19.193  26.783  -0.002  -0.001  -0.001  -0.004  -0.002  -0.002
 26.783  37.379  -0.003  -0.002  -0.001  -0.005  -0.003  -0.003
 -0.002  -0.003   4.281  -0.000   0.000   7.983  -0.000   0.000
 -0.001  -0.002  -0.000   4.281  -0.000  -0.000   7.983  -0.000
 -0.001  -0.001   0.000  -0.000   4.281   0.000  -0.000   7.983
 -0.004  -0.005   7.983  -0.000   0.000  14.899  -0.001   0.000
 -0.002  -0.003  -0.000   7.983  -0.000  -0.001  14.898  -0.001
 -0.002  -0.003   0.000  -0.000   7.983   0.000  -0.001  14.899
 total augmentation occupancy for first ion, spin component:           1
 13.356  -7.078   0.199   0.007   0.075  -0.081  -0.005  -0.033
 -7.078   3.881  -0.117  -0.003  -0.042   0.047   0.002   0.019
  0.199  -0.117   5.979   0.059  -0.118  -1.968  -0.015   0.046
  0.007  -0.003   0.059   6.440   0.021  -0.015  -2.147  -0.009
  0.075  -0.042  -0.118   0.021   5.975   0.046  -0.009  -1.965
 -0.081   0.047  -1.968  -0.015   0.046   0.667   0.005  -0.018
 -0.005   0.002  -0.015  -2.147  -0.009   0.005   0.736   0.003
 -0.033   0.019   0.046  -0.009  -1.965  -0.018   0.003   0.666


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   483.59719   483.59719   483.59719
  Ewald   57504.14640 57371.52671-68815.66859   -28.04261   341.90853  -107.77232
  Hartree 67580.89419 67168.67724-56689.98537    20.28118   339.21606   -14.03560
  E(xc)   -2611.16389 -2609.63939 -2610.69134     0.72901    -0.16753    -0.25797
  Local  ************************117618.09769    30.03879  -686.64353    78.90234
  n-local  -804.67016  -796.74186  -781.76027    -9.95714    -1.10174    -4.09814
  augment   337.12999   332.03067   329.11352    -0.20012     0.49011     3.09513
  Kinetic 10555.33871 10473.03547 10425.09181    -4.67175     6.67224    46.39348
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -15.8974990    -25.6575471    -42.2053593      8.1773577      0.3741272      2.2269093
  in kB      -11.4500407    -18.4796337    -30.3980571      5.8896735      0.2694620      1.6039128
  external PRESSURE =     -20.1092438 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
 -----------------------------------------------------------------------------------------------
   0.470E+01 0.109E+02 0.734E+02   -.425E+01 -.100E+02 -.731E+02   -.448E+00 -.741E+00 -.117E+00   -.510E-04 -.724E-04 0.271E-04
   0.231E+01 0.774E+01 0.231E+03   -.246E+01 -.753E+01 -.231E+03   0.753E-01 -.270E+00 -.384E+00   -.326E-04 -.402E-04 0.311E-03
   0.417E+02 0.573E+02 -.457E+03   -.416E+02 -.584E+02 0.457E+03   -.254E+00 0.103E+01 -.112E+00   -.111E-03 -.406E-04 0.241E-05
   0.225E+01 -.920E+01 0.508E+03   -.258E+01 0.119E+02 -.509E+03   0.319E+00 -.269E+01 0.140E+01   0.195E-03 -.394E-03 0.580E-03
   0.169E+02 -.748E+00 -.775E+02   -.142E+02 0.183E+01 0.781E+02   -.259E+01 -.603E+00 -.877E+00   -.208E-03 -.133E-03 -.118E-03
   0.817E+01 0.277E+00 0.375E+03   -.799E+01 -.105E+00 -.375E+03   -.192E+00 -.157E+00 0.223E+00   -.169E-03 -.635E-04 0.603E-03
   -.792E+01 0.292E+01 -.214E+03   0.160E+01 -.907E+00 0.215E+03   0.617E+01 -.174E+01 -.492E+00   0.144E-03 -.388E-03 -.353E-04
   -.690E-01 0.186E+00 0.747E+02   -.519E-01 -.343E+00 -.743E+02   0.128E-01 -.355E-01 -.491E-01   -.342E-04 0.188E-04 0.552E-05
   -.330E+00 0.568E+01 0.228E+03   0.219E+00 -.532E+01 -.227E+03   0.859E-01 -.352E+00 -.322E+00   0.933E-05 0.452E-05 0.338E-03
   0.319E+02 -.633E+02 -.442E+03   -.335E+02 0.625E+02 0.441E+03   0.140E+01 0.732E+00 0.180E+00   0.206E-04 0.860E-04 0.639E-03
   0.303E+01 -.145E+02 0.509E+03   -.327E+01 0.171E+02 -.511E+03   0.246E+00 -.262E+01 0.154E+01   0.180E-03 -.144E-04 0.449E-03
   0.118E+02 0.210E+01 -.102E+03   -.112E+02 -.257E+01 0.102E+03   -.355E+00 0.300E+00 0.568E+00   -.228E-03 0.777E-04 0.138E-03
   0.664E+01 -.219E+01 0.374E+03   -.658E+01 0.218E+01 -.374E+03   -.712E-01 -.304E-01 0.303E+00   -.162E-03 0.146E-03 0.524E-03
   0.446E+01 0.167E+02 -.270E+03   -.359E+01 -.159E+02 0.271E+03   -.863E+00 -.114E+01 -.985E+00   -.973E-04 0.302E-03 0.318E-04
   -.391E+01 -.166E+01 0.810E+02   0.399E+01 0.124E+01 -.813E+02   -.423E-01 0.387E+00 0.184E+00   0.265E-04 -.127E-04 0.212E-03
   -.647E+01 0.635E+01 0.227E+03   0.648E+01 -.604E+01 -.227E+03   0.748E-01 -.320E+00 0.169E+00   0.303E-04 -.299E-04 0.356E-03
   -.426E+02 0.939E+02 -.491E+03   0.398E+02 -.892E+02 0.488E+03   0.281E+01 -.461E+01 0.229E+01   -.184E-05 -.241E-04 0.237E-03
   -.578E+01 -.440E+01 0.511E+03   0.539E+01 0.716E+01 -.512E+03   0.444E+00 -.278E+01 0.150E+01   0.119E-03 -.432E-03 0.712E-03
   0.953E+00 -.163E+02 -.656E+02   -.154E+01 0.175E+02 0.653E+02   0.421E+00 -.333E+00 0.201E+00   0.180E-03 -.282E-03 -.129E-03
   -.127E+01 0.697E+00 0.381E+03   0.131E+01 -.687E+00 -.380E+03   -.153E-01 0.292E-01 -.403E+00   0.524E-04 -.803E-04 0.600E-03
   -.818E+01 -.227E+02 -.228E+03   0.111E+02 0.224E+02 0.227E+03   -.294E+01 0.281E+00 0.142E+01   -.749E-04 -.359E-03 0.212E-03
   -.296E+01 -.839E+01 0.748E+02   0.278E+01 0.744E+01 -.743E+02   0.128E+00 0.892E+00 -.283E+00   0.380E-04 0.108E-03 -.358E-04
   0.151E-01 0.454E+01 0.232E+03   0.366E+00 -.431E+01 -.232E+03   -.312E+00 -.198E+00 0.176E+00   0.161E-05 0.302E-04 0.345E-03
   -.329E+02 -.695E+02 -.455E+03   0.287E+02 0.714E+02 0.461E+03   0.430E+01 -.183E+01 -.566E+01   0.125E-03 -.149E-03 0.271E-03
   -.653E+01 -.676E+01 0.512E+03   0.600E+01 0.954E+01 -.513E+03   0.569E+00 -.278E+01 0.152E+01   0.153E-03 -.228E-04 0.669E-03
   -.437E+01 0.282E+01 -.104E+03   0.337E+01 -.436E+01 0.102E+03   0.147E+01 0.853E+00 0.247E+01   0.222E-03 0.214E-03 0.203E-04
   -.266E+01 -.645E+01 0.385E+03   0.245E+01 0.607E+01 -.385E+03   0.211E+00 0.378E+00 -.147E+00   0.163E-04 0.125E-03 0.570E-03
   -.269E+02 0.193E+02 -.283E+03   0.238E+02 -.194E+02 0.282E+03   0.303E+01 0.234E+00 0.718E+00   0.495E-04 0.249E-03 0.164E-03
   -.281E+02 0.239E+02 -.550E+03   0.313E+02 -.236E+02 0.548E+03   -.314E+01 -.504E+00 0.265E+01   -.238E-03 -.160E-03 0.660E-03
   -.163E+02 0.624E+02 -.573E+03   0.129E+02 -.617E+02 0.569E+03   0.320E+01 -.890E+00 0.299E+01   0.539E-03 -.266E-03 0.156E-03
   0.241E+02 -.195E+02 -.550E+03   -.167E+02 0.179E+02 0.554E+03   -.721E+01 0.145E+01 -.362E+01   0.747E-04 -.221E-04 0.257E-03
   0.762E+02 -.480E+02 0.902E+03   -.961E+02 0.411E+02 -.928E+03   0.198E+02 0.690E+01 0.255E+02   0.183E-03 0.127E-03 0.268E-03
   0.520E+02 -.257E+02 -.116E+03   -.624E+02 0.378E+02 0.129E+03   0.103E+02 -.122E+02 -.130E+02   -.230E-03 0.120E-04 -.141E-04
   0.108E+03 0.538E+01 0.457E+03   -.132E+03 -.710E+01 -.457E+03   0.240E+02 0.175E+01 -.430E+00   -.150E-03 -.138E-03 0.730E-03
   0.859E+02 0.100E+03 -.343E+03   -.950E+02 -.111E+03 0.325E+03   0.903E+01 0.102E+02 0.182E+02   -.200E-04 -.228E-03 0.363E-04
   -.381E+02 0.794E+02 0.863E+03   0.316E+02 -.109E+03 -.848E+03   0.656E+01 0.291E+02 -.146E+02   -.624E-04 -.790E-03 0.402E-03
   -.621E+02 -.286E+02 0.693E+02   0.805E+02 0.382E+02 -.781E+02   -.184E+02 -.977E+01 0.872E+01   -.138E-03 -.110E-03 -.153E-03
   -.857E+02 0.656E+01 0.447E+03   0.107E+03 -.913E+01 -.447E+03   -.211E+02 0.247E+01 -.243E+00   -.580E-04 -.770E-05 0.926E-03
   0.253E+02 -.245E+02 -.615E+03   -.161E+02 0.105E+02 0.631E+03   -.937E+01 0.140E+02 -.169E+02   0.637E-04 -.124E-03 0.329E-03
   0.168E+02 0.975E+02 0.708E+03   -.205E+02 -.120E+03 -.712E+03   0.371E+01 0.230E+02 0.419E+01   -.173E-03 -.304E-03 0.117E-02
   0.616E+02 -.720E+01 -.915E+02   -.757E+02 0.428E+01 0.756E+02   0.138E+02 0.228E+01 0.170E+02   0.220E-03 -.293E-03 -.230E-03
   0.167E+02 -.937E+02 0.641E+03   -.185E+02 0.115E+03 -.636E+03   0.173E+01 -.212E+02 -.461E+01   -.176E-03 -.260E-04 0.110E-02
   0.484E+02 -.836E+02 -.323E+03   -.536E+02 0.100E+03 0.339E+03   0.507E+01 -.167E+02 -.161E+02   -.219E-03 -.301E-03 -.222E-03
   -.214E+02 0.974E+02 0.159E+03   0.282E+02 -.119E+03 -.150E+03   -.676E+01 0.217E+02 -.916E+01   -.336E-04 -.265E-04 0.121E-03
   0.818E+02 0.903E+02 -.859E+03   -.848E+02 -.744E+02 0.889E+03   0.297E+01 -.159E+02 -.300E+02   -.475E-03 0.262E-03 0.624E-04
   -.255E+02 -.454E+02 0.303E+03   0.320E+02 0.586E+02 -.313E+03   -.656E+01 -.131E+02 0.105E+02   0.190E-04 -.753E-04 0.278E-03
   -.608E+02 0.116E+03 -.938E+03   0.652E+02 -.124E+03 0.960E+03   -.445E+01 0.755E+01 -.219E+02   -.912E-04 0.427E-04 0.870E-03
   0.895E+02 -.470E+02 0.892E+03   -.116E+03 0.425E+02 -.912E+03   0.262E+02 0.447E+01 0.203E+02   0.305E-03 -.202E-04 0.949E-03
   0.731E+02 -.448E+02 -.692E+02   -.885E+02 0.539E+02 0.786E+02   0.152E+02 -.899E+01 -.986E+01   -.162E-03 -.307E-04 -.195E-03
   0.103E+03 -.284E+00 0.455E+03   -.127E+03 -.118E+01 -.455E+03   0.241E+02 0.154E+01 -.621E+00   -.942E-04 0.932E-04 0.744E-03
   -.705E+02 -.818E+01 -.429E+03   0.886E+02 -.434E+01 0.417E+03   -.183E+02 0.125E+02 0.127E+02   0.224E-04 0.259E-03 0.145E-03
   -.462E+02 0.852E+02 0.861E+03   0.403E+02 -.114E+03 -.845E+03   0.585E+01 0.288E+02 -.161E+02   -.123E-03 0.283E-03 0.580E-03
   -.509E+02 -.410E+02 0.596E+02   0.655E+02 0.516E+02 -.704E+02   -.146E+02 -.105E+02 0.108E+02   -.147E-03 0.102E-03 -.103E-03
   -.892E+02 0.384E+01 0.447E+03   0.111E+03 -.556E+01 -.446E+03   -.219E+02 0.167E+01 -.375E+00   -.701E-04 0.345E-04 0.767E-03
   -.667E+02 0.749E+02 -.700E+03   0.867E+02 -.834E+02 0.717E+03   -.199E+02 0.857E+01 -.172E+02   0.208E-03 0.193E-03 0.117E-03
   0.100E+02 0.949E+02 0.694E+03   -.123E+02 -.118E+03 -.696E+03   0.226E+01 0.232E+02 0.228E+01   -.161E-03 0.190E-03 0.116E-02
   0.450E+02 0.278E+02 -.142E+03   -.561E+02 -.320E+02 0.124E+03   0.115E+02 0.435E+01 0.171E+02   0.137E-03 0.225E-03 -.196E-03
   0.183E+02 -.984E+02 0.647E+03   -.199E+02 0.120E+03 -.643E+03   0.160E+01 -.211E+02 -.395E+01   -.205E-03 0.242E-03 0.872E-03
   0.590E+02 0.943E+01 -.402E+03   -.707E+02 -.798E+01 0.419E+03   0.118E+02 -.142E+01 -.169E+02   -.312E-03 0.204E-03 -.295E-04
   -.355E+02 0.768E+02 0.131E+03   0.449E+02 -.959E+02 -.118E+03   -.932E+01 0.192E+02 -.134E+02   -.227E-04 0.107E-04 0.576E-04
   -.410E+02 -.394E+02 0.345E+03   0.519E+02 0.499E+02 -.361E+03   -.109E+02 -.104E+02 0.157E+02   0.105E-04 0.117E-04 0.356E-03
   -.112E+03 -.629E+02 -.921E+03   0.122E+03 0.701E+02 0.944E+03   -.997E+01 -.732E+01 -.223E+02   0.753E-05 -.418E-03 0.928E-03
   0.688E+02 -.476E+02 0.909E+03   -.902E+02 0.410E+02 -.933E+03   0.214E+02 0.663E+01 0.247E+02   0.497E-04 0.228E-03 0.733E-03
   0.529E+02 -.180E+02 -.118E+03   -.659E+02 0.317E+02 0.133E+03   0.132E+02 -.138E+02 -.145E+02   0.174E-03 0.861E-04 0.263E-04
   0.600E+02 0.410E+02 0.544E+03   -.762E+02 -.518E+02 -.556E+03   0.162E+02 0.109E+02 0.120E+02   0.106E-03 -.140E-03 0.864E-03
   -.177E+02 0.112E+03 -.346E+03   0.784E+01 -.127E+03 0.327E+03   0.974E+01 0.150E+02 0.190E+02   0.576E-04 -.324E-03 -.145E-04
   -.575E+02 0.824E+02 0.855E+03   0.542E+02 -.111E+03 -.839E+03   0.329E+01 0.289E+02 -.168E+02   0.326E-03 -.699E-03 0.626E-03
   -.785E+02 -.453E+02 0.116E+03   0.966E+02 0.567E+02 -.130E+03   -.180E+02 -.115E+02 0.134E+02   0.124E-03 -.116E-03 -.381E-04
   -.327E+02 0.437E+02 0.344E+03   0.398E+02 -.562E+02 -.328E+03   -.714E+01 0.123E+02 -.158E+02   0.610E-04 -.238E-04 0.761E-03
   -.708E+02 -.105E+03 -.491E+03   0.806E+02 0.129E+03 0.485E+03   -.982E+01 -.240E+02 0.575E+01   -.187E-03 -.226E-03 0.431E-03
   -.335E-01 0.701E+02 0.696E+03   0.456E+00 -.869E+02 -.699E+03   -.343E+00 0.168E+02 0.349E+01   0.229E-03 -.296E-03 0.965E-03
   0.736E+01 0.620E+02 -.127E+03   -.117E+02 -.779E+02 0.113E+03   0.550E+01 0.155E+02 0.122E+02   -.204E-03 -.252E-03 -.613E-04
   0.549E+01 -.823E+02 0.642E+03   -.831E+01 0.102E+03 -.637E+03   0.274E+01 -.197E+02 -.506E+01   0.952E-04 -.135E-03 0.125E-02
   -.847E+01 -.145E+03 -.321E+03   0.143E+01 0.166E+03 0.335E+03   0.701E+01 -.210E+02 -.137E+02   0.235E-03 -.243E-03 -.517E-04
   -.312E+02 0.590E+02 0.146E+03   0.363E+02 -.742E+02 -.134E+03   -.525E+01 0.152E+02 -.120E+02   0.667E-05 0.631E-05 0.304E-03
   0.796E+01 0.209E+03 -.904E+03   -.150E+02 -.232E+03 0.920E+03   0.732E+01 0.226E+02 -.150E+02   0.343E-03 -.109E-03 0.609E-03
   -.146E+02 -.616E+02 0.290E+03   0.180E+02 0.779E+02 -.299E+03   -.337E+01 -.163E+02 0.888E+01   0.594E-04 -.123E-04 0.354E-03
   0.765E+02 0.131E+03 -.994E+03   -.879E+02 -.135E+03 0.102E+04   0.111E+02 0.373E+01 -.289E+02   0.222E-03 0.159E-03 0.367E-03
   0.709E+02 -.472E+02 0.904E+03   -.930E+02 0.413E+02 -.928E+03   0.222E+02 0.591E+01 0.238E+02   0.818E-04 -.189E-03 0.132E-02
   0.453E+02 -.583E+02 -.111E+03   -.564E+02 0.705E+02 0.126E+03   0.110E+02 -.121E+02 -.155E+02   0.247E-03 -.602E-04 -.320E-03
   0.623E+02 0.447E+02 0.563E+03   -.782E+02 -.567E+02 -.577E+03   0.159E+02 0.120E+02 0.138E+02   0.834E-04 0.984E-04 0.952E-03
   -.148E+02 0.344E+01 -.488E+03   0.168E+02 -.187E+02 0.478E+03   -.210E+01 0.154E+02 0.101E+02   -.278E-04 0.724E-04 0.169E-03
   -.550E+02 0.820E+02 0.856E+03   0.506E+02 -.111E+03 -.839E+03   0.438E+01 0.289E+02 -.167E+02   0.338E-03 0.277E-03 0.992E-03
   -.606E+02 -.365E+02 0.808E+02   0.757E+02 0.485E+02 -.937E+02   -.151E+02 -.119E+02 0.128E+02   0.101E-03 0.158E-03 -.557E-04
   -.508E+02 0.348E+02 0.359E+03   0.614E+02 -.466E+02 -.345E+03   -.106E+02 0.117E+02 -.135E+02   0.975E-04 0.747E-04 0.650E-03
   -.105E+03 0.583E+02 -.648E+03   0.124E+03 -.652E+02 0.655E+03   -.189E+02 0.691E+01 -.703E+01   -.293E-04 0.238E-03 0.131E-03
   0.446E+01 0.491E+02 0.701E+03   -.453E+01 -.641E+02 -.705E+03   0.152E+00 0.150E+02 0.370E+01   0.201E-03 0.260E-03 0.871E-03
   0.461E+02 0.625E+02 -.182E+03   -.603E+02 -.756E+02 0.167E+03   0.134E+02 0.135E+02 0.174E+02   -.160E-03 0.155E-03 -.782E-04
   0.117E+01 -.921E+02 0.655E+03   -.334E+01 0.113E+03 -.651E+03   0.208E+01 -.205E+02 -.407E+01   0.138E-03 0.194E-03 0.104E-02
   0.239E+02 0.153E+02 -.388E+03   -.336E+02 -.862E+01 0.400E+03   0.965E+01 -.669E+01 -.120E+02   0.208E-03 0.264E-03 0.448E-04
   -.362E+02 0.228E+02 0.127E+03   0.459E+02 -.302E+02 -.112E+03   -.974E+01 0.741E+01 -.146E+02   -.318E-04 0.286E-04 0.190E-03
   0.345E+02 -.106E+03 -.636E+03   -.516E+02 0.105E+03 0.618E+03   0.170E+02 0.605E+00 0.188E+02   0.297E-03 -.743E-04 0.566E-03
   -.233E+02 -.527E+02 0.302E+03   0.289E+02 0.658E+02 -.313E+03   -.567E+01 -.131E+02 0.112E+02   0.427E-04 0.627E-04 0.323E-03
   0.818E+02 -.147E+03 -.789E+03   -.652E+02 0.140E+03 0.784E+03   -.168E+02 0.624E+01 0.489E+01   0.970E-04 -.140E-03 0.721E-03
   0.381E+02 0.106E+03 -.914E+03   -.437E+02 -.108E+03 0.926E+03   0.573E+01 0.173E+01 -.121E+02   0.326E-03 -.179E-03 0.919E-03
   -.291E+01 -.837E+00 -.487E+03   -.181E+02 0.238E+02 0.480E+03   0.211E+02 -.228E+02 0.749E+01   0.327E-03 -.187E-03 0.808E-04
   -.943E+02 -.175E+03 -.944E+03   0.123E+03 0.169E+03 0.970E+03   -.281E+02 0.680E+01 -.261E+02   -.272E-03 -.610E-04 0.562E-04
   -.915E+02 0.875E+01 -.922E+03   0.113E+03 0.220E+02 0.932E+03   -.218E+02 -.307E+02 -.990E+01   -.457E-03 -.237E-03 0.120E-02
   0.927E+02 -.154E+03 -.702E+03   -.104E+03 0.177E+03 0.676E+03   0.113E+02 -.237E+02 0.257E+02   -.239E-03 -.182E-03 0.632E-03
   -.107E+03 0.808E+02 -.915E+03   0.923E+02 -.105E+03 0.939E+03   0.150E+02 0.245E+02 -.232E+02   0.420E-03 -.562E-03 0.392E-03
   0.148E+03 -.129E+03 -.884E+03   -.172E+03 0.137E+03 0.869E+03   0.236E+02 -.743E+01 0.154E+02   -.314E-04 -.697E-03 0.643E-04
   -.121E+02 -.496E+02 0.133E+03   0.143E+02 0.564E+02 -.133E+03   -.212E+01 -.687E+01 -.536E+00   0.676E-04 0.148E-03 0.498E-04
   -.437E+02 -.177E+02 0.210E+03   0.475E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.707E+01   -.136E-03 -.185E-03 0.165E-03
   -.197E+02 -.467E+02 0.140E+03   0.228E+02 0.532E+02 -.140E+03   -.307E+01 -.656E+01 0.127E+00   0.813E-04 0.186E-03 0.131E-03
   -.431E+02 -.137E+02 0.210E+03   0.469E+02 0.156E+02 -.218E+03   -.373E+01 -.196E+01 0.720E+01   -.136E-03 0.523E-04 0.176E-03
   -.144E+02 -.492E+02 0.135E+03   0.167E+02 0.560E+02 -.134E+03   -.229E+01 -.675E+01 -.478E+00   0.770E-04 0.145E-03 0.101E-03
   -.409E+02 -.152E+02 0.212E+03   0.442E+02 0.173E+02 -.219E+03   -.327E+01 -.211E+01 0.739E+01   -.202E-05 -.168E-03 0.160E-03
   -.169E+02 -.485E+02 0.136E+03   0.195E+02 0.552E+02 -.135E+03   -.259E+01 -.670E+01 -.329E+00   0.703E-04 0.151E-03 0.195E-03
   -.418E+02 -.148E+02 0.211E+03   0.452E+02 0.168E+02 -.219E+03   -.338E+01 -.199E+01 0.737E+01   0.117E-04 0.401E-04 0.196E-03
   -.320E+02 0.413E+02 -.280E+02   0.375E+02 -.447E+02 0.236E+02   -.553E+01 0.333E+01 0.447E+01   0.346E-04 -.101E-04 0.634E-04
   0.466E+02 0.541E+02 -.956E+02   -.524E+02 -.586E+02 0.922E+02   0.584E+01 0.459E+01 0.332E+01   -.762E-04 0.631E-04 0.145E-04
   0.472E+02 -.785E+02 -.145E+03   -.523E+02 0.853E+02 0.145E+03   0.506E+01 -.666E+01 0.531E+00   -.144E-04 0.436E-04 0.122E-04
   -.241E+02 0.752E+02 -.161E+03   0.264E+02 -.827E+02 0.161E+03   -.237E+01 0.768E+01 -.393E+00   -.861E-04 0.391E-05 0.157E-03
   0.319E+02 -.356E+01 -.196E+03   -.364E+02 0.948E+00 0.203E+03   0.451E+01 0.260E+01 -.636E+01   -.861E-04 -.790E-04 0.153E-03
   -.882E+02 -.371E+02 -.148E+03   0.956E+02 0.409E+02 0.147E+03   -.739E+01 -.386E+01 0.878E-01   0.155E-03 -.620E-04 0.128E-04
   -.745E+01 -.232E+02 -.196E+03   0.101E+02 0.237E+02 0.204E+03   -.239E+01 -.695E+00 -.794E+01   0.305E-04 -.117E-03 -.644E-04
   0.541E+02 -.635E+02 -.189E+03   -.560E+02 0.662E+02 0.194E+03   0.159E+01 -.263E+01 -.614E+01   0.188E-04 -.110E-03 -.600E-04
 -----------------------------------------------------------------------------------------------
   -.102E+03 -.746E+02 0.543E+02   0.512E-12 -.298E-12 0.239E-11   0.102E+03 0.746E+02 -.543E+02   0.229E-02 -.490E-02 0.400E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.21358      1.26639      9.04507        -0.007640      0.090512      0.178512
      3.60745      1.20693      7.19747        -0.075481     -0.055656      0.028699
      2.96511      0.87366     14.27924        -0.119051     -0.034880     -0.058552
      0.94443      3.87244      3.50819        -0.012601     -0.034836      0.077353
      0.87618      3.72096     10.83849         0.044052      0.473993     -0.288393
      3.39064      3.61268      5.35788        -0.004856      0.015597      0.021663
      3.34908      3.38977     12.57658        -0.147606      0.269662      0.389374
      1.22142      6.14950      8.95038        -0.108567     -0.192670      0.316827
      3.66488      6.08197      7.18600        -0.025135      0.003962      0.146200
      3.15508      5.78995     14.44362        -0.185664     -0.081935     -0.635793
      1.07195      8.73013      3.43572         0.002271     -0.001561      0.074661
      0.82611      8.53496     10.86184         0.229391     -0.174932     -0.022468
      3.47007      8.49364      5.35472        -0.006608     -0.041923      0.018990
      3.33853      8.19911     12.62677         0.008996     -0.331911      0.235604
      6.05402      1.68671      9.06180         0.034509     -0.037053     -0.117293
      8.43817      0.96283      7.22206         0.079267     -0.015638     -0.001648
      7.89957      1.19851     14.46309         0.059968      0.065092     -0.012420
      5.77992      3.59475      3.48153         0.052069     -0.015206      0.089328
      5.81259      4.13731     10.80144        -0.163085      0.825798     -0.095553
      8.21829      3.38571      5.37797         0.024952      0.038561      0.020904
      8.13860      3.44293     12.56213        -0.036965      0.021375     -0.012121
      6.12592      6.61369      9.02469        -0.054230     -0.059871      0.200601
      8.50051      5.89070      7.14882         0.068846      0.035557      0.125342
      7.89134      6.39370     15.29388         0.114586      0.076664     -0.071558
      5.85112      8.47203      3.45956         0.038479      0.000933      0.104814
      5.71534      9.01134     10.85393         0.464619     -0.681573      0.713155
      8.31669      8.28469      5.30648         0.000030      0.004298     -0.003680
      8.16152      8.32585     12.78223        -0.037977      0.173950     -0.142275
      9.38775      3.77904     15.25307         0.071140     -0.150801     -0.120826
      5.26670      2.21522     15.27566        -0.223348     -0.103031     -0.196657
      5.62693      5.01869     16.77644         0.207902     -0.068007      0.059586
      0.66226      0.16681      2.42295        -0.010138     -0.009005     -0.020032
      0.75887      0.29854     10.27441        -0.102337      0.019434     -0.100918
      2.90234      2.36454      6.28998         0.001548      0.032391     -0.014167
      2.94489      1.83922     12.95653        -0.010550     -0.160189     -0.079617
      1.46938      2.63659      2.52250         0.011167      0.026460     -0.027187
      1.48663      2.71351      9.72389        -0.020516     -0.184161     -0.133020
      4.03951      4.78911      6.27773         0.020511     -0.099944     -0.057621
      3.48142      4.27979     13.96055        -0.159567      0.041510     -0.298029
      4.49760      3.02877      4.31449         0.048359     -0.020302     -0.039793
      4.33448      3.67200     11.26242        -0.339696     -0.647054      1.140544
      2.13493      4.26225      4.55615        -0.060861      0.022570     -0.030195
      1.90862      3.97043     12.03855        -0.060683     -0.032546     -0.121575
      2.56977      0.70314      8.34894         0.051385     -0.004956     -0.066607
      1.47706      0.69763     14.92383        -0.033082      0.052297      0.104148
      0.10127      1.42851      7.87645        -0.056181      0.019998     -0.076895
      8.73366      2.24998     15.42410         0.011187      0.018269      0.036923
      0.45962      5.08884      2.57202        -0.005630      0.002527     -0.013115
      0.65559      5.15467     10.10537        -0.256512      0.171342     -0.475470
      2.96912      7.25033      6.28584        -0.015773      0.073934     -0.059374
      3.69117      6.72190     13.20301        -0.169334      0.014600      0.071835
      1.58035      7.44972      2.50044         0.009001     -0.017909     -0.024118
      1.36834      7.60243      9.65692        -0.030684      0.094668     -0.040429
      4.07443      9.68731      6.28742         0.020418     -0.054123     -0.027562
      3.64443      9.20617     13.86022         0.064340      0.053503     -0.005808
      4.60886      7.90561      4.34981         0.037419      0.003480     -0.025152
      4.25067      8.49844     11.33230         0.361196      0.158495     -0.398560
      2.24022      9.12930      4.50392        -0.045949      0.025038     -0.026001
      1.78969      8.41878     12.16938         0.031972      0.029855      0.063296
      2.66471      5.64461      8.39878         0.080592      0.021363     -0.116525
      0.24468      6.27738      7.66230        -0.035842      0.057653     -0.123383
      8.95744      5.24766     15.89565         0.115439     -0.088762      0.195115
      5.40179      9.64412      2.45033         0.004581     -0.010831     -0.029679
      5.57307      0.80063     10.34514         0.080432     -0.041644      0.208774
      7.93010      1.91788      6.01076        -0.029958      0.047282     -0.010213
      7.63316      1.95524     13.02887        -0.075939      0.009290      0.016737
      6.30340      2.32626      2.53849        -0.014626      0.011423     -0.023426
      6.38445      3.18246      9.61212         0.070271     -0.083731      0.135714
      8.53081      4.35370      6.64493        -0.012542     -0.114031     -0.085741
      8.96295      4.18091     13.72809         0.006525     -0.026470     -0.005436
      9.46665      3.22759      4.35691         0.078744     -0.024363     -0.051044
      9.18737      3.20005     11.41404         1.192466     -0.318090     -1.838568
      6.94432      3.96806      4.55966        -0.070524      0.017009     -0.037546
      6.85118      4.25548     12.05299        -0.030304     -0.004432     -0.038777
      7.35881      0.96868      8.43178        -0.070104      0.020005      0.029394
      6.47476      1.05089     15.28269         0.255535     -0.032819      0.118609
      4.91743      1.83061      7.91856         0.042888      0.007118      0.033461
      3.84847      1.46242     15.52374        -0.244788     -0.028887      0.111462
      5.36508      4.78358      2.47861        -0.009099      0.013002     -0.050682
      5.69316      5.66081     10.26478        -0.191893      0.074381     -0.373409
      8.01512      6.79763      5.89224        -0.034060      0.061843     -0.047480
      8.08752      6.98400     13.74596        -0.076870      0.070678     -0.093678
      6.34351      7.18914      2.52059         0.008646      0.003586     -0.027142
      6.28342      8.11344      9.62901        -0.017576      0.095066     -0.108652
      8.63301      9.22321      6.59846         0.006966     -0.051208     -0.032552
      8.61720      9.54016     13.91455        -0.221771     -0.027224      0.139240
      9.56397      8.15141      4.28599         0.087474     -0.022080     -0.038599
      9.09184      8.09275     11.38789        -0.872003      0.263844      1.968535
      7.04670      8.88143      4.49138        -0.086406      0.045502     -0.055335
      6.72704      8.83954     12.16571        -0.039471     -0.040084     -0.022291
      7.52852      6.07982      8.43060        -0.002984     -0.015253     -0.057697
      6.42756      5.73853     15.49462        -0.098528     -0.096359      0.036855
      5.03364      6.65883      7.83177        -0.024072      0.016509     -0.096676
      4.01023      5.87873     15.84223        -0.197309      0.021448     -0.223141
      5.30436      3.46748     16.27571         0.122916      0.087153      0.283052
      5.26915      2.65074     13.68003         0.008899      0.218943     -0.137793
      8.08729      7.59921     16.37417         0.308300      0.309118      0.301334
      1.17609      3.57387     15.76480        -0.123816      0.038460      0.012332
      1.62792      6.31233     14.70401         0.141965      0.042818      0.026237
      6.74929      4.71229     17.98092         0.647911     -0.159655     -0.059017
      4.62552      5.81715     17.91355        -0.302865      0.072771      0.583262
      0.96997      1.11061      2.51920         0.001705     -0.016840     -0.003474
      1.91101      2.92067      1.70578         0.006041     -0.016000      0.011284
      0.89969      5.98315      2.57297         0.006304      0.001622      0.002758
      2.01151      7.69841      1.66639        -0.002043     -0.010519      0.028828
      5.73694      0.83651      2.53741         0.005082     -0.011971     -0.018634
      6.67964      2.59178      1.68331         0.003659     -0.011067      0.012675
      5.73957      5.70577      2.54378         0.014284      0.012227      0.001903
      6.73312      7.44186      1.66745         0.009420     -0.017260      0.022280
      5.97218      2.22130     13.14440        -0.005836     -0.016378      0.051343
      0.78921      0.14595     14.50172         0.048552      0.023767     -0.012121
      7.49091      8.35707     16.28567        -0.059332      0.143743      0.042600
      1.44396      2.62911     15.79941        -0.051484      0.110285     -0.025338
      1.11491      5.98612     15.46579         0.047989     -0.015585      0.015688
      7.60068      5.17368     17.94746         0.098041     -0.064141     -0.079106
      4.92084      5.89087     18.83747         0.264786     -0.229113     -0.288994
      3.77195      6.26277     16.74757        -0.347639      0.032231     -0.455205
 -----------------------------------------------------------------------------------
    total drift:                                0.058477      0.044347      0.008793


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -845.9956731630 eV

  energy  without entropy=     -846.0075764778  energy(sigma->0) =     -845.99964093
 


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




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



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        0.631   0.989   0.506   2.126
    4        0.627   0.982   0.503   2.113
    5        0.623   0.993   0.526   2.142
    6        0.619   0.975   0.509   2.103
    7        0.605   0.924   0.469   1.998
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.625   0.977   0.496   2.098
   11        0.627   0.983   0.505   2.115
   12        0.620   0.983   0.518   2.121
   13        0.619   0.975   0.508   2.102
   14        0.625   0.993   0.523   2.141
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.618   0.944   0.469   2.031
   18        0.629   0.982   0.501   2.112
   19        0.622   0.986   0.518   2.127
   20        0.617   0.981   0.519   2.118
   21        0.637   1.033   0.559   2.229
   22        0.619   0.988   0.526   2.134
   23        0.621   0.989   0.524   2.133
   24        0.621   0.951   0.476   2.048
   25        0.629   0.983   0.500   2.112
   26        0.615   0.964   0.501   2.080
   27        0.617   0.981   0.518   2.116
   28        0.598   0.884   0.425   1.906
   29        0.622   0.956   0.474   2.052
   30        0.622   0.970   0.494   2.087
   31        0.594   0.892   0.442   1.928
   32        1.238   2.973   0.009   4.220
   33        1.232   2.999   0.005   4.236
   34        1.235   2.987   0.006   4.227
   35        1.235   2.983   0.006   4.224
   36        1.238   2.972   0.010   4.220
   37        1.234   3.000   0.006   4.239
   38        1.233   2.996   0.005   4.234
   39        1.237   2.993   0.006   4.236
   40        1.235   2.990   0.006   4.230
   41        1.234   2.979   0.005   4.219
   42        1.234   2.991   0.005   4.230
   43        1.237   3.002   0.006   4.245
   44        1.235   2.991   0.006   4.232
   45        1.237   2.973   0.010   4.220
   46        1.230   3.005   0.005   4.240
   47        1.236   2.962   0.006   4.204
   48        1.239   2.972   0.009   4.220
   49        1.232   3.000   0.005   4.237
   50        1.235   2.988   0.006   4.228
   51        1.237   2.985   0.006   4.227
   52        1.238   2.972   0.010   4.219
   53        1.233   3.003   0.005   4.241
   54        1.233   2.993   0.005   4.231
   55        1.241   2.990   0.007   4.238
   56        1.235   2.991   0.006   4.231
   57        1.232   3.005   0.005   4.242
   58        1.234   2.992   0.005   4.231
   59        1.233   2.996   0.005   4.234
   60        1.236   2.989   0.006   4.230
   61        1.233   3.001   0.005   4.240
   62        1.239   2.957   0.006   4.202
   63        1.239   2.971   0.009   4.220
   64        1.235   2.992   0.006   4.233
   65        1.234   2.997   0.006   4.237
   66        1.242   2.990   0.007   4.239
   67        1.238   2.973   0.010   4.221
   68        1.236   2.989   0.006   4.231
   69        1.233   3.001   0.005   4.239
   70        1.242   2.997   0.007   4.246
   71        1.230   3.006   0.005   4.240
   72        1.233   3.022   0.006   4.261
   73        1.232   2.996   0.005   4.233
   74        1.237   2.997   0.006   4.240
   75        1.232   3.004   0.005   4.241
   76        1.240   2.951   0.006   4.198
   77        1.231   3.005   0.005   4.241
   78        1.242   2.978   0.007   4.227
   79        1.239   2.973   0.009   4.221
   80        1.234   3.001   0.006   4.240
   81        1.235   2.994   0.006   4.235
   82        1.228   2.965   0.004   4.198
   83        1.238   2.972   0.010   4.220
   84        1.234   2.998   0.006   4.237
   85        1.232   2.999   0.005   4.236
   86        1.233   2.942   0.005   4.181
   87        1.229   3.009   0.004   4.242
   88        1.238   2.954   0.005   4.198
   89        1.233   2.995   0.005   4.233
   90        1.229   2.978   0.004   4.211
   91        1.231   3.007   0.005   4.244
   92        1.239   2.977   0.006   4.223
   93        1.231   3.007   0.005   4.242
   94        1.236   2.998   0.008   4.242
   95        1.226   2.997   0.004   4.228
   96        1.244   2.984   0.010   4.238
   97        1.243   2.963   0.011   4.217
   98        1.245   2.954   0.011   4.210
   99        1.242   2.962   0.010   4.214
  100        1.243   2.957   0.010   4.211
  101        1.242   2.962   0.010   4.214
  102        0.138   0.006   0.000   0.145
  103        0.153   0.006   0.000   0.159
  104        0.138   0.006   0.000   0.145
  105        0.153   0.006   0.000   0.159
  106        0.138   0.006   0.000   0.145
  107        0.153   0.006   0.000   0.159
  108        0.138   0.006   0.000   0.145
  109        0.153   0.006   0.000   0.159
  110        0.148   0.006   0.000   0.154
  111        0.147   0.006   0.000   0.154
  112        0.154   0.006   0.000   0.160
  113        0.147   0.006   0.000   0.153
  114        0.150   0.006   0.000   0.156
  115        0.154   0.006   0.000   0.161
  116        0.153   0.006   0.000   0.159
  117        0.134   0.006   0.000   0.140
--------------------------------------------------
tot         108.06  239.29   16.07  363.41
 

 total amount of memory used by VASP MPI-rank0   426133. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12067. 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):     1051.359
                            User time (sec):      853.821
                          System time (sec):      197.538
                         Elapsed time (sec):     1051.685
  
                   Maximum memory used (kb):      947464.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       299228
                          Major page faults:            0
                 Voluntary context switches:        23009