iterations/neb0_image06_iter73_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  23:43:09
 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  0.302  0.089  0.609-  55 1.62  45 1.63  35 1.64  78 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 1.59  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  0.342  0.346  0.537-  39 1.63  43 1.64  35 1.65  41 1.68
   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  0.322  0.593  0.614-  39 1.61  99 1.62  51 1.63  94 1.65
  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  88 1.63  59 1.63
  13  0.356  0.872  0.229-  58 1.62  56 1.63  54 1.63  50 1.63
  14  0.343  0.840  0.539-  57 1.61  51 1.62  55 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  0.809  0.125  0.618-  66 1.64  76 1.65  47 1.65  86 1.66
  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  0.354  0.536-  72 1.58  74 1.60  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  0.812  0.660  0.654-  92 1.63  97 1.64  82 1.67  62 1.69
  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 1.66
  27  0.853  0.850  0.227-  87 1.62  89 1.62  81 1.63  85 1.63
  28  0.837  0.856  0.546-  90 1.64  82 1.66  88 1.70  86 1.72
  29  0.963  0.389  0.651-  98 1.62  70 1.63  62 1.67  47 1.67
  30  0.537  0.228  0.652-  95 1.61  78 1.63  96 1.66  76 1.68
  31  0.580  0.513  0.717-  95 1.65 100 1.68  92 1.68 101 1.73  94 2.11
  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  0.185  0.551-   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  0.352  0.438  0.595-  10 1.61   7 1.63
  40  0.462  0.311  0.184-   6 1.63  18 1.63
  41  0.445  0.377  0.481-  19 1.62   7 1.68
  42  0.219  0.437  0.194-   6 1.63   4 1.63
  43  0.195  0.406  0.513-   5 1.59   7 1.64
  44  0.264  0.072  0.356-   1 1.63   2 1.63
  45  0.150  0.072  0.637- 111 0.98   3 1.63
  46  0.010  0.147  0.336-  16 1.62   1 1.62
  47  0.897  0.232  0.659-  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  0.377  0.688  0.562-  14 1.62  10 1.63
  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  0.944  0.592-   3 1.62  14 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  0.865  0.520-  14 1.63  12 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  0.922  0.541  0.679-  29 1.67  24 1.69
  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  0.781  0.202  0.557-  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  0.430  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 1.58   5 1.63
  73  0.713  0.407  0.195-  20 1.62  18 1.63
  74  0.703  0.438  0.514-  21 1.60  19 1.63
  75  0.755  0.099  0.360-  15 1.62  16 1.62
  76  0.663  0.110  0.654-  17 1.65  30 1.68
  77  0.505  0.188  0.338-  15 1.62   2 1.62
  78  0.390  0.153  0.662-  30 1.63   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  0.829  0.719  0.587-  28 1.66  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  0.878  0.980  0.595-  17 1.66  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 1.70
  89  0.723  0.911  0.192-  27 1.62  25 1.63
  90  0.690  0.907  0.519-  28 1.64  26 1.66
  91  0.773  0.624  0.360-  22 1.61  23 1.62
  92  0.661  0.592  0.662-  24 1.63  31 1.68
  93  0.517  0.683  0.334-  22 1.62   9 1.62
  94  0.410  0.601  0.674- 117 0.99  10 1.65  31 2.11
  95  0.547  0.354  0.696-  30 1.61  31 1.65
  96  0.539  0.276  0.584- 110 0.98  30 1.66
  97  0.838  0.786  0.700- 112 0.97  24 1.64
  98  0.120  0.370  0.673- 113 0.98  29 1.62
  99  0.169  0.651  0.629- 114 0.97  10 1.62
 100  0.703  0.489  0.766- 115 0.97  31 1.68
 101  0.468  0.579  0.767- 116 0.96  31 1.73
 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  0.611  0.229  0.562-  96 0.98
 111  0.079  0.015  0.619-  45 0.98
 112  0.773  0.862  0.697-  97 0.97
 113  0.148  0.273  0.674-  98 0.98
 114  0.120  0.613  0.661-  99 0.97
 115  0.791  0.532  0.760- 100 0.97
 116  0.518  0.604  0.801- 101 0.96
 117  0.377  0.643  0.711-  94 0.99
 
  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
     0.301974960  0.088628320  0.608782280
     0.096921040  0.397404880  0.149745330
     0.089916880  0.381858980  0.462636230
     0.347960300  0.370746880  0.228698520
     0.342105260  0.346019940  0.536736320
     0.125347140  0.631085870  0.382042970
     0.376103820  0.624155860  0.306731090
     0.321718680  0.593003010  0.614372890
     0.110007700  0.895919560  0.146652340
     0.084778990  0.875891090  0.463632970
     0.356111730  0.871650610  0.228563860
     0.342618350  0.840449830  0.539045220
     0.621287120  0.173096820  0.386798770
     0.865957960  0.098809740  0.308270210
     0.808921690  0.125275360  0.618094700
     0.593157620  0.368907190  0.148607390
     0.596510680  0.424586610  0.461054590
     0.843393330  0.347455170  0.229556220
     0.835225040  0.354028060  0.536249220
     0.628665820  0.678722650  0.385214770
     0.872355410  0.604526520  0.305144270
     0.812260190  0.660302390  0.654095090
     0.600464210  0.869432800  0.147669780
     0.586530870  0.924778820  0.463295060
     0.853490920  0.850206790  0.226504610
     0.836925090  0.856169700  0.545759510
     0.963116950  0.388981970  0.651079840
     0.537224720  0.227957630  0.652070520
     0.580081700  0.512932550  0.716628840
     0.067963660  0.017118220  0.103422470
     0.077878230  0.030636940  0.438558770
     0.297849850  0.242658180  0.268484810
     0.301675660  0.184897640  0.551329730
     0.150793550  0.270577460  0.107671660
     0.152563290  0.278471070  0.415059810
     0.414549870  0.491477590  0.267962230
     0.351949250  0.438000780  0.594895150
     0.461561620  0.310824300  0.184162140
     0.444820840  0.376834910  0.480731430
     0.219094880  0.437408230  0.194477140
     0.195399440  0.406273810  0.513481590
     0.263719420  0.072158670  0.356370560
     0.150016040  0.071568570  0.636977260
     0.010392970  0.146599630  0.336202620
     0.896937060  0.232087320  0.658627750
     0.047168040  0.522236800  0.109785680
     0.067279450  0.528992750  0.431343270
     0.304702730  0.744057370  0.268308350
     0.376970680  0.688084870  0.562200520
     0.162181720  0.764518770  0.106730200
     0.140424710  0.780191060  0.412201340
     0.418134260  0.994148900  0.268375910
     0.374054310  0.944016570  0.591809350
     0.472979340  0.811304180  0.185669740
     0.436220550  0.872142610  0.483714140
     0.229900540  0.936883940  0.192247800
     0.183610620  0.864735850  0.519726770
     0.273463250  0.579271410  0.358498040
     0.025109600  0.644209200  0.327061960
     0.921887040  0.540615430  0.679122640
     0.554352810  0.989716900  0.104591160
     0.571930130  0.082164120  0.441577700
     0.813818180  0.196820070  0.256566700
     0.781144710  0.202358510  0.556776850
     0.646879780  0.238729830  0.108354280
     0.655196980  0.326596900  0.410288960
     0.875465000  0.446794050  0.283635980
     0.919651740  0.429717040  0.586125420
     0.971504110  0.331227680  0.185972760
     0.942843530  0.328401110  0.487203130
     0.712653070  0.407217350  0.194626860
     0.703477300  0.437592410  0.514368620
     0.755190000  0.099409530  0.359906590
     0.663489570  0.110394700  0.653545330
     0.504645980  0.187864810  0.338000330
     0.390083420  0.152852810  0.662186920
     0.550585220  0.490909950  0.105798450
     0.584254040  0.580934560  0.438147600
     0.822542890  0.697598710  0.251507750
     0.829183760  0.718977560  0.587401620
     0.650995670  0.737777510  0.107590430
     0.644828700  0.832632490  0.411010140
     0.885953380  0.946521790  0.281652410
     0.878460360  0.979752510  0.595245340
     0.981491860  0.836529810  0.182945380
     0.933039520  0.830509240  0.486086910
     0.723159970  0.911446640  0.191712540
     0.689702800  0.906989760  0.519295260
     0.772605710  0.623934630  0.359856240
     0.660936130  0.592253250  0.662449420
     0.516571310  0.683355240  0.334295690
     0.409757050  0.601329030  0.674481170
     0.547361020  0.353892150  0.696242390
     0.538661780  0.275984550  0.584133090
     0.837977160  0.786053830  0.699591750
     0.120033690  0.369880910  0.672924250
     0.169423670  0.651393390  0.628749940
     0.702542090  0.488801350  0.766178440
     0.468022720  0.578954800  0.766683950
     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
     0.610722320  0.229316470  0.562009230
     0.079072420  0.015111570  0.619208100
     0.773017430  0.861564420  0.697124000
     0.148140530  0.273405380  0.674199200
     0.119834520  0.612636070  0.660991810
     0.790668580  0.531729730  0.759908760
     0.518094900  0.603791830  0.800590400
     0.377370280  0.642788180  0.710839810

  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
   0.30197496  0.08862832  0.60878228
   0.09692104  0.39740488  0.14974533
   0.08991688  0.38185898  0.46263623
   0.34796030  0.37074688  0.22869852
   0.34210526  0.34601994  0.53673632
   0.12534714  0.63108587  0.38204297
   0.37610382  0.62415586  0.30673109
   0.32171868  0.59300301  0.61437289
   0.11000770  0.89591956  0.14665234
   0.08477899  0.87589109  0.46363297
   0.35611173  0.87165061  0.22856386
   0.34261835  0.84044983  0.53904522
   0.62128712  0.17309682  0.38679877
   0.86595796  0.09880974  0.30827021
   0.80892169  0.12527536  0.61809470
   0.59315762  0.36890719  0.14860739
   0.59651068  0.42458661  0.46105459
   0.84339333  0.34745517  0.22955622
   0.83522504  0.35402806  0.53624922
   0.62866582  0.67872265  0.38521477
   0.87235541  0.60452652  0.30514427
   0.81226019  0.66030239  0.65409509
   0.60046421  0.86943280  0.14766978
   0.58653087  0.92477882  0.46329506
   0.85349092  0.85020679  0.22650461
   0.83692509  0.85616970  0.54575951
   0.96311695  0.38898197  0.65107984
   0.53722472  0.22795763  0.65207052
   0.58008170  0.51293255  0.71662884
   0.06796366  0.01711822  0.10342247
   0.07787823  0.03063694  0.43855877
   0.29784985  0.24265818  0.26848481
   0.30167566  0.18489764  0.55132973
   0.15079355  0.27057746  0.10767166
   0.15256329  0.27847107  0.41505981
   0.41454987  0.49147759  0.26796223
   0.35194925  0.43800078  0.59489515
   0.46156162  0.31082430  0.18416214
   0.44482084  0.37683491  0.48073143
   0.21909488  0.43740823  0.19447714
   0.19539944  0.40627381  0.51348159
   0.26371942  0.07215867  0.35637056
   0.15001604  0.07156857  0.63697726
   0.01039297  0.14659963  0.33620262
   0.89693706  0.23208732  0.65862775
   0.04716804  0.52223680  0.10978568
   0.06727945  0.52899275  0.43134327
   0.30470273  0.74405737  0.26830835
   0.37697068  0.68808487  0.56220052
   0.16218172  0.76451877  0.10673020
   0.14042471  0.78019106  0.41220134
   0.41813426  0.99414890  0.26837591
   0.37405431  0.94401657  0.59180935
   0.47297934  0.81130418  0.18566974
   0.43622055  0.87214261  0.48371414
   0.22990054  0.93688394  0.19224780
   0.18361062  0.86473585  0.51972677
   0.27346325  0.57927141  0.35849804
   0.02510960  0.64420920  0.32706196
   0.92188704  0.54061543  0.67912264
   0.55435281  0.98971690  0.10459116
   0.57193013  0.08216412  0.44157770
   0.81381818  0.19682007  0.25656670
   0.78114471  0.20235851  0.55677685
   0.64687978  0.23872983  0.10835428
   0.65519698  0.32659690  0.41028896
   0.87546500  0.44679405  0.28363598
   0.91965174  0.42971704  0.58612542
   0.97150411  0.33122768  0.18597276
   0.94284353  0.32840111  0.48720313
   0.71265307  0.40721735  0.19462686
   0.70347730  0.43759241  0.51436862
   0.75519000  0.09940953  0.35990659
   0.66348957  0.11039470  0.65354533
   0.50464598  0.18786481  0.33800033
   0.39008342  0.15285281  0.66218692
   0.55058522  0.49090995  0.10579845
   0.58425404  0.58093456  0.43814760
   0.82254289  0.69759871  0.25150775
   0.82918376  0.71897756  0.58740162
   0.65099567  0.73777751  0.10759043
   0.64482870  0.83263249  0.41101014
   0.88595338  0.94652179  0.28165241
   0.87846036  0.97975251  0.59524534
   0.98149186  0.83652981  0.18294538
   0.93303952  0.83050924  0.48608691
   0.72315997  0.91144664  0.19171254
   0.68970280  0.90698976  0.51929526
   0.77260571  0.62393463  0.35985624
   0.66093613  0.59225325  0.66244942
   0.51657131  0.68335524  0.33429569
   0.40975705  0.60132903  0.67448117
   0.54736102  0.35389215  0.69624239
   0.53866178  0.27598455  0.58413309
   0.83797716  0.78605383  0.69959175
   0.12003369  0.36988091  0.67292425
   0.16942367  0.65139339  0.62874994
   0.70254209  0.48880135  0.76617844
   0.46802272  0.57895480  0.76668395
   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
   0.61072232  0.22931647  0.56200923
   0.07907242  0.01511157  0.61920810
   0.77301743  0.86156442  0.69712400
   0.14814053  0.27340538  0.67419920
   0.11983452  0.61263607  0.66099181
   0.79066858  0.53172973  0.75990876
   0.51809490  0.60379183  0.80059040
   0.37737028  0.64278818  0.71083981
 
 position of ions in cartesian coordinates  (Angst):
   1.21357544  1.26638557  9.04507208
   3.60745426  1.20693109  7.19746544
   2.94254064  0.86362271 14.26235645
   0.94442963  3.87244032  3.50818567
   0.87617885  3.72095610 10.83849355
   3.39063651  3.61267624  5.35787574
   3.33358313  3.37172902 12.57448675
   1.22142264  6.14950266  8.95038045
   3.66487598  6.08197443  7.18599782
   3.13492977  5.77841109 14.39333147
   1.07195023  8.73012689  3.43572409
   0.82611361  8.53496307 10.86184486
   3.47006665  8.49364247  5.35472097
   3.33858284  8.18961209 12.62857892
   6.05402051  1.68671081  9.06179781
   8.43817147  0.96283373  7.22205583
   7.88239180  1.22072320 14.48052484
   5.77991766  3.59474971  3.48152638
   5.81259095  4.13730780 10.80143940
   8.21829449  3.38571436  5.37796966
   8.13870006  3.44976271 12.56307513
   6.12592092  6.61369069  9.02468836
   8.50051027  5.89069986  7.14882231
   7.91492321  6.43419778 15.32393046
   5.85111541  8.47203142  3.45956035
   5.71534449  9.01134075 10.85392841
   8.31668864  8.28468703  5.30647752
   8.15526589  8.34279153 12.78587916
   9.38491976  3.79036479 15.25329015
   5.23488958  2.22129209 15.27649948
   5.65250171  4.99817891 16.78895114
   0.66225965  0.16680541  2.42294853
   0.75887039  0.29853615 10.27441452
   2.90234425  2.36453896  6.28997621
   2.93962417  1.80170177 12.91637649
   1.46938061  2.63659336  2.52249720
   1.48662552  2.71351122  9.72388841
   4.03950659  4.78911491  6.27773338
   3.42950612  4.26801976 13.93701321
   4.49760412  3.02877144  4.31449168
   4.33447661  3.67199995 11.26242211
   2.13493062  4.26224576  4.55614820
   1.90403467  3.95886201 12.02968238
   2.56976642  0.70313717  8.34893544
   1.46180430  0.69738705 14.92289941
   0.10127243  1.42851371  7.87644740
   8.74004173  2.26153311 15.43012017
   0.45962048  5.08884249  2.57202378
   0.65559249  5.15467463 10.10537210
   2.96912091  7.25033311  6.28584217
   3.67332294  6.70491916 13.17105388
   1.58035058  7.44971554  2.50044097
   1.36834331  7.60243135  9.65692109
   4.07443403  9.68730501  6.28742494
   3.64490489  9.19879954 13.86472007
   4.60886204  7.90560755  4.34981125
   4.25067263  8.49843668 11.33230008
   2.24022443  9.12929691  4.50391994
   1.78916064  8.42626284 12.17599245
   2.66471342  5.64460599  8.39877736
   0.24467598  6.27738059  7.66230294
   8.98316232  5.26792975 15.91026789
   5.40179117  9.64411818  2.45032823
   5.57307020  0.80063348 10.34514105
   7.93010477  1.91787774  6.01076255
   7.61172402  1.97184608 13.04398987
   6.30340358  2.32625986  2.53848940
   6.38444904  3.18246470  9.61211846
   8.53081111  4.35370420  6.64493298
   8.96138084  4.18730035 13.73155878
   9.46664693  3.22758851  4.35691031
   9.18736907  3.20004550 11.41403902
   6.94431956  3.96805617  4.55965580
   6.85490792  4.26404047 12.05046343
   7.35881302  0.96867827  8.43177642
   6.46525469  1.07572128 15.31105086
   4.91743192  1.83061483  7.91856357
   3.80109767  1.48944669 15.51350326
   5.36507857  4.78358364  2.47861223
   5.69315833  5.66081225 10.26478177
   8.01512113  6.79762506  5.89224308
   8.07983190  7.00594742 13.76145718
   6.34351013  7.18914015  2.52059417
   6.28341720  8.11343742  9.62901404
   8.63301324  9.22321121  6.59846253
   8.55999886  9.54702198 13.94521735
   9.56397076  8.15141416  4.28598582
   9.09183566  8.09274780 11.38788858
   7.04670216  8.88142772  4.49138004
   6.72068479  8.83799846 12.16588318
   7.52851727  6.07981869  8.43059684
   6.44037315  5.77110519 15.51965303
   5.03363615  6.65883213  7.83177245
   3.99280382  5.85954249 15.80152902
   5.33366093  3.44843836 16.31134392
   5.24889276  2.68928177 13.68488311
   8.16551760  7.65956006 16.38981165
   1.16964669  3.60423795 15.76505399
   1.65091846  6.34738564 14.73015239
   6.84579494  4.76303677 17.94978332
   4.56056315  5.64152084 17.96162624
   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
   5.95107372  2.23453306 13.16657240
   0.77050696  0.14725197 14.50660922
   7.53252920  8.39535941 16.33199799
   1.44352873  2.66414951 15.79492311
   1.16770591  5.96972191 15.48550461
   7.70452766  5.18134464 17.80289926
   5.04848250  5.88354080 18.75597570
   3.67721677  6.26353372 16.65332760
 


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


 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   426127. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12061. 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) : 0.4239474E+04  (-0.2386318E+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  =     45977.56765599
  -Hartree energ DENC   =    -76084.76668405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.23598974
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =        -0.00270933
  eigenvalues    EBANDS =     -1926.62050847
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4239.47366027 eV

  energy without entropy =     4239.47636960  energy(sigma->0) =     4239.47456338


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




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



 eigenvalue-minimisations  :  3375
 total energy-change (2. order) :-0.4667968E+04  (-0.4571027E+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  =     45977.56765599
  -Hartree energ DENC   =    -76084.76668405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.23598974
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02582357
  eigenvalues    EBANDS =     -6594.61708848
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -428.49438683 eV

  energy without entropy =     -428.52021040  energy(sigma->0) =     -428.50299469


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5139648E+03  (-0.5117339E+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  =     45977.56765599
  -Hartree energ DENC   =    -76084.76668405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.23598974
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.07751691
  eigenvalues    EBANDS =     -7108.63362378
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -942.45922879 eV

  energy without entropy =     -942.53674570  energy(sigma->0) =     -942.48506776


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.1224766E+02  (-0.1220192E+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  =     45977.56765599
  -Hartree energ DENC   =    -76084.76668405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.23598974
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.08059109
  eigenvalues    EBANDS =     -7120.88435349
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -954.70688433 eV

  energy without entropy =     -954.78747541  energy(sigma->0) =     -954.73374802


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




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



 eigenvalue-minimisations  :  3174
 total energy-change (2. order) :-0.4009709E+00  (-0.4004417E+00)
 number of electron     560.0000185 magnetization 
 augmentation part       51.8953996 magnetization 

 Broyden mixing:
  rms(total) = 0.81127E+01    rms(broyden)= 0.81071E+01
  rms(prec ) = 0.84247E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45977.56765599
  -Hartree energ DENC   =    -76084.76668405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.23598974
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.07818529
  eigenvalues    EBANDS =     -7121.28291859
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.10785521 eV

  energy without entropy =     -955.18604051  energy(sigma->0) =     -955.13391698


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) : 0.1079636E+03  (-0.4699264E+02)
 number of electron     560.0000164 magnetization 
 augmentation part       42.2608559 magnetization 

 Broyden mixing:
  rms(total) = 0.37538E+01    rms(broyden)= 0.37514E+01
  rms(prec ) = 0.37875E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1331
  1.1331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45977.56765599
  -Hartree energ DENC   =    -77402.01948768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1800.01854168
  PAW double counting   =     45836.75975569   -45440.10793935
  entropy T*S    EENTRO =         0.12670129
  eigenvalues    EBANDS =     -5756.20660628
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.14420768 eV

  energy without entropy =     -847.27090897  energy(sigma->0) =     -847.18644144


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




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



 eigenvalue-minimisations  :  3534
 total energy-change (2. order) : 0.4835186E+00  (-0.1522047E+01)
 number of electron     560.0000160 magnetization 
 augmentation part       41.5760647 magnetization 

 Broyden mixing:
  rms(total) = 0.14715E+01    rms(broyden)= 0.14713E+01
  rms(prec ) = 0.14996E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2834
  1.2685  1.2983

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45977.56765599
  -Hartree energ DENC   =    -77618.76668158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1811.13324325
  PAW double counting   =     65354.81683938   -64957.85375717
  entropy T*S    EENTRO =         0.01165597
  eigenvalues    EBANDS =     -5550.28681590
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.66068907 eV

  energy without entropy =     -846.67234504  energy(sigma->0) =     -846.66457440


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




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



 eigenvalue-minimisations  :  3165
 total energy-change (2. order) : 0.3409766E+00  (-0.1161144E+00)
 number of electron     560.0000160 magnetization 
 augmentation part       41.7740574 magnetization 

 Broyden mixing:
  rms(total) = 0.58837E+00    rms(broyden)= 0.58835E+00
  rms(prec ) = 0.60619E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5488
  1.0921  1.0921  2.4624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45977.56765599
  -Hartree energ DENC   =    -77721.68174860
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1815.22379720
  PAW double counting   =     75672.71513372   -75275.76296258
  entropy T*S    EENTRO =         0.01160698
  eigenvalues    EBANDS =     -5451.11036620
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.31971250 eV

  energy without entropy =     -846.33131948  energy(sigma->0) =     -846.32358149


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




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



 eigenvalue-minimisations  :  3174
 total energy-change (2. order) : 0.6197938E-01  (-0.5269797E-01)
 number of electron     560.0000160 magnetization 
 augmentation part       41.7203032 magnetization 

 Broyden mixing:
  rms(total) = 0.99853E-01    rms(broyden)= 0.99791E-01
  rms(prec ) = 0.11132E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4397
  2.4989  1.2307  0.9387  1.0903

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45977.56765599
  -Hartree energ DENC   =    -77846.86923155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.82632653
  PAW double counting   =     83144.78115070   -82748.37441838
  entropy T*S    EENTRO =         0.01207269
  eigenvalues    EBANDS =     -5330.91846010
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.25773312 eV

  energy without entropy =     -846.26980581  energy(sigma->0) =     -846.26175735


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




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



 eigenvalue-minimisations  :  3147
 total energy-change (2. order) : 0.4056479E-02  (-0.6919789E-02)
 number of electron     560.0000160 magnetization 
 augmentation part       41.6821191 magnetization 

 Broyden mixing:
  rms(total) = 0.68698E-01    rms(broyden)= 0.68679E-01
  rms(prec ) = 0.78476E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3946
  2.5656  1.4694  0.9543  0.9543  1.0292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45977.56765599
  -Hartree energ DENC   =    -77870.44431392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.41924300
  PAW double counting   =     82846.92463138   -82450.52500337
  entropy T*S    EENTRO =         0.01168926
  eigenvalues    EBANDS =     -5307.92474997
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.25367664 eV

  energy without entropy =     -846.26536590  energy(sigma->0) =     -846.25757306


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




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



 eigenvalue-minimisations  :  3129
 total energy-change (2. order) : 0.5560736E-02  (-0.1650546E-02)
 number of electron     560.0000160 magnetization 
 augmentation part       41.6862940 magnetization 

 Broyden mixing:
  rms(total) = 0.35614E-01    rms(broyden)= 0.35605E-01
  rms(prec ) = 0.46024E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4334
  2.5329  2.0253  1.0078  1.0078  1.0132  1.0132

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45977.56765599
  -Hartree energ DENC   =    -77888.42594669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.67414164
  PAW double counting   =     82617.08349523   -82220.60110383
  entropy T*S    EENTRO =         0.01166478
  eigenvalues    EBANDS =     -5290.27519402
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.24811590 eV

  energy without entropy =     -846.25978068  energy(sigma->0) =     -846.25200416


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




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



 eigenvalue-minimisations  :  3174
 total energy-change (2. order) : 0.3500116E-02  (-0.3733340E-03)
 number of electron     560.0000160 magnetization 
 augmentation part       41.6831207 magnetization 

 Broyden mixing:
  rms(total) = 0.14023E-01    rms(broyden)= 0.14018E-01
  rms(prec ) = 0.25944E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5188
  2.8984  2.4892  1.1619  1.1619  0.9298  0.9951  0.9951

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45977.56765599
  -Hartree energ DENC   =    -77905.13207186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.81024763
  PAW double counting   =     82282.15254453   -81885.61592088
  entropy T*S    EENTRO =         0.01170149
  eigenvalues    EBANDS =     -5273.75594368
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.24461579 eV

  energy without entropy =     -846.25631728  energy(sigma->0) =     -846.24851628


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




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



 eigenvalue-minimisations  :  3039
 total energy-change (2. order) : 0.4237211E-03  (-0.4868734E-03)
 number of electron     560.0000160 magnetization 
 augmentation part       41.6868507 magnetization 

 Broyden mixing:
  rms(total) = 0.12252E-01    rms(broyden)= 0.12245E-01
  rms(prec ) = 0.18208E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5253
  2.8839  2.5679  1.6241  1.0641  1.0641  1.0267  1.0267  0.9450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45977.56765599
  -Hartree energ DENC   =    -77925.22814126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.92876965
  PAW double counting   =     82110.40947285   -81713.81230547
  entropy T*S    EENTRO =         0.01175296
  eigenvalues    EBANDS =     -5253.83856779
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.24419207 eV

  energy without entropy =     -846.25594503  energy(sigma->0) =     -846.24810972


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




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



 eigenvalue-minimisations  :  3075
 total energy-change (2. order) :-0.4343415E-02  (-0.3630511E-03)
 number of electron     560.0000160 magnetization 
 augmentation part       41.6866966 magnetization 

 Broyden mixing:
  rms(total) = 0.70263E-02    rms(broyden)= 0.70140E-02
  rms(prec ) = 0.10565E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5600
  3.2542  2.6226  1.9891  1.0210  1.0210  1.1333  1.1333  1.0370  0.8288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45977.56765599
  -Hartree energ DENC   =    -77938.57073454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.95954911
  PAW double counting   =     82182.63105295   -81786.04025492
  entropy T*S    EENTRO =         0.01179590
  eigenvalues    EBANDS =     -5240.52477097
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.24853548 eV

  energy without entropy =     -846.26033138  energy(sigma->0) =     -846.25246745


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




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



 eigenvalue-minimisations  :  3084
 total energy-change (2. order) :-0.3602060E-02  (-0.8050905E-04)
 number of electron     560.0000160 magnetization 
 augmentation part       41.6839856 magnetization 

 Broyden mixing:
  rms(total) = 0.44926E-02    rms(broyden)= 0.44894E-02
  rms(prec ) = 0.63650E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6622
  4.2903  2.6388  2.3353  1.1585  1.1585  1.0319  1.0319  0.9217  1.0276  1.0276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45977.56765599
  -Hartree energ DENC   =    -77947.31733289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.00151480
  PAW double counting   =     82210.00156717   -81813.41500564
  entropy T*S    EENTRO =         0.01185115
  eigenvalues    EBANDS =     -5231.81955912
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.25213754 eV

  energy without entropy =     -846.26398870  energy(sigma->0) =     -846.25608793


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) :-0.2263965E-02  (-0.2722671E-04)
 number of electron     560.0000160 magnetization 
 augmentation part       41.6849085 magnetization 

 Broyden mixing:
  rms(total) = 0.29520E-02    rms(broyden)= 0.29504E-02
  rms(prec ) = 0.39986E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8069
  5.7458  2.7485  2.4811  1.3469  1.2692  1.1738  1.1738  1.0685  1.0685  0.9197
  0.8799

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45977.56765599
  -Hartree energ DENC   =    -77952.02156438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.00582909
  PAW double counting   =     82230.61630255   -81834.02734357
  entropy T*S    EENTRO =         0.01188103
  eigenvalues    EBANDS =     -5227.12433321
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.25440151 eV

  energy without entropy =     -846.26628254  energy(sigma->0) =     -846.25836185


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




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



 eigenvalue-minimisations  :  3003
 total energy-change (2. order) :-0.1885610E-02  (-0.1140387E-04)
 number of electron     560.0000160 magnetization 
 augmentation part       41.6841945 magnetization 

 Broyden mixing:
  rms(total) = 0.16748E-02    rms(broyden)= 0.16738E-02
  rms(prec ) = 0.22109E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8588
  6.4228  2.9302  2.4661  2.0212  1.2334  1.2334  1.0283  1.0283  1.0463  1.0463
  0.9246  0.9246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45977.56765599
  -Hartree energ DENC   =    -77954.68472805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.01068515
  PAW double counting   =     82237.05253609   -81840.46657823
  entropy T*S    EENTRO =         0.01188926
  eigenvalues    EBANDS =     -5224.46491831
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.25628712 eV

  energy without entropy =     -846.26817638  energy(sigma->0) =     -846.26025021


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




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



 eigenvalue-minimisations  :  2895
 total energy-change (2. order) :-0.8723088E-03  (-0.5878583E-05)
 number of electron     560.0000160 magnetization 
 augmentation part       41.6844296 magnetization 

 Broyden mixing:
  rms(total) = 0.88648E-03    rms(broyden)= 0.88564E-03
  rms(prec ) = 0.11922E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9132
  6.9901  3.2586  2.6963  2.3824  1.0863  1.0863  1.0850  1.0850  1.1854  1.1854
  1.0555  0.8879  0.8879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45977.56765599
  -Hartree energ DENC   =    -77955.40172307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.00495304
  PAW double counting   =     82231.51388873   -81834.92653338
  entropy T*S    EENTRO =         0.01190275
  eigenvalues    EBANDS =     -5223.74447448
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.25715943 eV

  energy without entropy =     -846.26906218  energy(sigma->0) =     -846.26112701


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




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



 eigenvalue-minimisations  :  2427
 total energy-change (2. order) :-0.4089818E-03  (-0.2654294E-05)
 number of electron     560.0000160 magnetization 
 augmentation part       41.6846862 magnetization 

 Broyden mixing:
  rms(total) = 0.53829E-03    rms(broyden)= 0.53762E-03
  rms(prec ) = 0.66766E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9308
  7.5516  3.5336  2.6561  2.3952  1.3526  1.3526  1.0267  1.0267  1.1281  1.1281
  1.0363  1.0363  0.9428  0.8647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45977.56765599
  -Hartree energ DENC   =    -77955.66860443
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.00295985
  PAW double counting   =     82227.80445003   -81831.21567639
  entropy T*S    EENTRO =         0.01190909
  eigenvalues    EBANDS =     -5223.47743353
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.25756841 eV

  energy without entropy =     -846.26947750  energy(sigma->0) =     -846.26153811


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




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



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.9729798E-04  (-0.1151047E-05)
 number of electron     560.0000160 magnetization 
 augmentation part       41.6845394 magnetization 

 Broyden mixing:
  rms(total) = 0.66034E-03    rms(broyden)= 0.66016E-03
  rms(prec ) = 0.71498E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8699
  7.6307  3.5701  2.6945  2.4018  1.4920  1.4920  1.0257  1.0257  1.1385  1.1385
  1.0304  1.0304  0.9417  0.8009  0.6349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45977.56765599
  -Hartree energ DENC   =    -77955.77861851
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.00413690
  PAW double counting   =     82227.92894350   -81831.34031577
  entropy T*S    EENTRO =         0.01191028
  eigenvalues    EBANDS =     -5223.36854909
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.25766571 eV

  energy without entropy =     -846.26957599  energy(sigma->0) =     -846.26163580


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




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



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.3735011E-04  (-0.3520339E-06)
 number of electron     560.0000160 magnetization 
 augmentation part       41.6845333 magnetization 

 Broyden mixing:
  rms(total) = 0.42523E-03    rms(broyden)= 0.42519E-03
  rms(prec ) = 0.46513E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9660
  8.0107  4.3142  2.8670  2.4620  2.3542  1.1653  1.1653  1.0157  1.0157  1.1199
  1.1199  1.0703  1.0703  0.9064  0.8991  0.8991

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45977.56765599
  -Hartree energ DENC   =    -77955.77422781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.00469643
  PAW double counting   =     82227.75070639   -81831.16183960
  entropy T*S    EENTRO =         0.01191027
  eigenvalues    EBANDS =     -5223.37377571
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.25770306 eV

  energy without entropy =     -846.26961332  energy(sigma->0) =     -846.26167315


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




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



 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.2306984E-04  (-0.3998911E-06)
 number of electron     560.0000160 magnetization 
 augmentation part       41.6845408 magnetization 

 Broyden mixing:
  rms(total) = 0.17708E-03    rms(broyden)= 0.17680E-03
  rms(prec ) = 0.19799E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9353
  7.9058  4.6513  2.9206  2.5308  2.4254  1.2054  1.2054  1.2463  1.0293  1.0293
  1.0793  1.0793  0.9318  0.8702  0.8702  0.9598  0.9598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45977.56765599
  -Hartree energ DENC   =    -77955.79618143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.00490180
  PAW double counting   =     82227.64659572   -81831.05761522
  entropy T*S    EENTRO =         0.01191016
  eigenvalues    EBANDS =     -5223.35216413
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.25772613 eV

  energy without entropy =     -846.26963629  energy(sigma->0) =     -846.26169618


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




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



 eigenvalue-minimisations  :  2040
 total energy-change (2. order) :-0.2909845E-05  (-0.1136080E-06)
 number of electron     560.0000160 magnetization 
 augmentation part       41.6845408 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45977.56765599
  -Hartree energ DENC   =    -77955.80188895
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.00496242
  PAW double counting   =     82227.76209527   -81831.17320468
  entropy T*S    EENTRO =         0.01191115
  eigenvalues    EBANDS =     -5223.34643124
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.25772904 eV

  energy without entropy =     -846.26964019  energy(sigma->0) =     -846.26169942


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




 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 -90.2059       2 -90.2407       3 -90.0889       4 -89.9768       5 -89.9434
       6 -90.2038       7 -90.2994       8 -90.1055       9 -90.1874      10 -89.9754
      11 -89.9563      12 -90.3059      13 -90.1939      14 -90.1784      15 -90.3473
      16 -90.2194      17 -90.9901      18 -89.9898      19 -90.2437      20 -90.1735
      21 -90.2854      22 -90.1366      23 -90.1178      24 -90.4442      25 -89.9749
      26 -90.4327      27 -90.1713      28 -91.1346      29 -90.6183      30 -90.4237
      31 -90.2014      32 -75.4878      33 -76.1927      34 -76.1128      35 -75.9312
      36 -76.4995      37 -75.9961      38 -76.1074      39 -75.8340      40 -76.0644
      41 -76.0969      42 -76.0719      43 -75.6321      44 -76.1141      45 -76.1613
      46 -76.1174      47 -76.5406      48 -75.5122      49 -75.8952      50 -76.0684
      51 -76.1053      52 -76.4823      53 -76.1184      54 -76.1224      55 -76.1072
      56 -76.0562      57 -76.1969      58 -76.0559      59 -76.2376      60 -76.0491
      61 -76.0101      62 -76.3694      63 -75.5178      64 -76.3769      65 -76.0958
      66 -76.7351      67 -76.5458      68 -76.2982      69 -76.0760      70 -76.4210
      71 -76.0740      72 -76.2180      73 -76.0563      74 -76.3468      75 -76.1838
      76 -76.4989      77 -76.2088      78 -76.1398      79 -75.5393      80 -75.9771
      81 -76.0571      82 -76.3336      83 -76.5422      84 -76.1144      85 -76.1184
      86 -76.7270      87 -76.0556      88 -76.3820      89 -76.0429      90 -76.2974
      91 -76.0956      92 -75.7972      93 -76.1123      94 -76.5160      95 -76.0789
      96 -76.3297      97 -76.0848      98 -76.2266      99 -75.9482     100 -75.1588
     101 -75.7521     102 -38.9750     103 -40.7201     104 -39.0128     105 -40.6960
     106 -38.9866     107 -40.7559     108 -39.0168     109 -40.7557     110 -40.2699
     111 -40.1808     112 -40.3943     113 -40.0960     114 -40.0750     115 -39.5902
     116 -39.9875     117 -40.0223
 
 
 
 E-fermi :  -1.8492     XC(G=0):  -6.1282     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.2158      2.00000
      2     -21.7777      2.00000
      3     -21.6925      2.00000
      4     -21.5738      2.00000
      5     -21.5609      2.00000
      6     -21.4746      2.00000
      7     -21.4282      2.00000
      8     -21.4054      2.00000
      9     -21.3911      2.00000
     10     -21.3727      2.00000
     11     -21.3559      2.00000
     12     -21.3098      2.00000
     13     -21.2725      2.00000
     14     -21.1469      2.00000
     15     -21.1288      2.00000
     16     -20.9922      2.00000
     17     -20.9602      2.00000
     18     -20.9180      2.00000
     19     -20.9150      2.00000
     20     -20.8972      2.00000
     21     -20.8730      2.00000
     22     -20.8603      2.00000
     23     -20.8066      2.00000
     24     -20.7314      2.00000
     25     -20.6136      2.00000
     26     -20.5068      2.00000
     27     -20.4972      2.00000
     28     -20.4596      2.00000
     29     -20.4169      2.00000
     30     -20.3941      2.00000
     31     -20.3777      2.00000
     32     -20.3587      2.00000
     33     -20.2696      2.00000
     34     -20.2101      2.00000
     35     -20.1685      2.00000
     36     -20.1558      2.00000
     37     -20.1388      2.00000
     38     -20.1189      2.00000
     39     -20.1033      2.00000
     40     -20.0480      2.00000
     41     -20.0126      2.00000
     42     -19.9847      2.00000
     43     -19.9624      2.00000
     44     -19.9436      2.00000
     45     -19.9350      2.00000
     46     -19.8869      2.00000
     47     -19.8647      2.00000
     48     -19.8492      2.00000
     49     -19.8395      2.00000
     50     -19.8290      2.00000
     51     -19.8181      2.00000
     52     -19.7903      2.00000
     53     -19.7780      2.00000
     54     -19.7766      2.00000
     55     -19.7720      2.00000
     56     -19.7564      2.00000
     57     -19.7334      2.00000
     58     -19.7145      2.00000
     59     -19.7138      2.00000
     60     -19.6884      2.00000
     61     -19.6858      2.00000
     62     -19.6769      2.00000
     63     -19.6626      2.00000
     64     -19.6586      2.00000
     65     -19.6267      2.00000
     66     -19.6173      2.00000
     67     -19.6097      2.00000
     68     -19.5898      2.00000
     69     -19.4333      2.00000
     70     -19.2269      2.00000
     71     -11.6217      2.00000
     72     -11.1772      2.00000
     73     -11.0271      2.00000
     74     -10.8688      2.00000
     75     -10.8178      2.00000
     76     -10.8076      2.00000
     77     -10.7681      2.00000
     78     -10.7336      2.00000
     79     -10.7037      2.00000
     80     -10.6550      2.00000
     81     -10.3930      2.00000
     82     -10.0311      2.00000
     83     -10.0252      2.00000
     84     -10.0011      2.00000
     85      -9.8708      2.00000
     86      -9.8266      2.00000
     87      -9.7941      2.00000
     88      -9.7798      2.00000
     89      -9.7616      2.00000
     90      -9.6453      2.00000
     91      -9.5841      2.00000
     92      -9.3556      2.00000
     93      -9.0624      2.00000
     94      -8.9663      2.00000
     95      -8.9403      2.00000
     96      -8.8977      2.00000
     97      -8.8554      2.00000
     98      -8.7913      2.00000
     99      -8.7657      2.00000
    100      -8.6875      2.00000
    101      -8.6618      2.00000
    102      -8.5890      2.00000
    103      -8.5280      2.00000
    104      -8.3566      2.00000
    105      -8.2876      2.00000
    106      -8.2239      2.00000
    107      -8.1527      2.00000
    108      -8.1337      2.00000
    109      -8.0948      2.00000
    110      -8.0690      2.00000
    111      -8.0326      2.00000
    112      -8.0046      2.00000
    113      -7.9990      2.00000
    114      -7.9383      2.00000
    115      -7.9064      2.00000
    116      -7.9028      2.00000
    117      -7.8833      2.00000
    118      -7.8478      2.00000
    119      -7.8232      2.00000
    120      -7.8188      2.00000
    121      -7.7592      2.00000
    122      -7.7178      2.00000
    123      -7.6964      2.00000
    124      -7.6870      2.00000
    125      -7.6427      2.00000
    126      -7.6232      2.00000
    127      -7.5658      2.00000
    128      -7.5558      2.00000
    129      -7.5334      2.00000
    130      -7.4896      2.00000
    131      -7.4633      2.00000
    132      -7.4317      2.00000
    133      -7.4256      2.00000
    134      -7.4125      2.00000
    135      -7.3341      2.00000
    136      -7.2707      2.00000
    137      -7.2568      2.00000
    138      -7.1060      2.00000
    139      -6.9797      2.00000
    140      -6.8582      2.00000
    141      -6.7564      2.00000
    142      -6.3884      2.00000
    143      -6.0529      2.00000
    144      -5.9126      2.00000
    145      -5.7850      2.00000
    146      -5.7715      2.00000
    147      -5.7043      2.00000
    148      -5.6472      2.00000
    149      -5.5608      2.00000
    150      -5.5188      2.00000
    151      -5.5023      2.00000
    152      -5.4757      2.00000
    153      -5.4691      2.00000
    154      -5.4132      2.00000
    155      -5.3996      2.00000
    156      -5.3631      2.00000
    157      -5.3419      2.00000
    158      -5.3310      2.00000
    159      -5.3146      2.00000
    160      -5.3086      2.00000
    161      -5.2621      2.00000
    162      -5.2345      2.00000
    163      -5.2218      2.00000
    164      -5.1996      2.00000
    165      -5.1896      2.00000
    166      -5.1475      2.00000
    167      -5.0826      2.00000
    168      -5.0530      2.00000
    169      -5.0307      2.00000
    170      -4.9998      2.00000
    171      -4.9778      2.00000
    172      -4.9587      2.00000
    173      -4.9294      2.00000
    174      -4.9087      2.00000
    175      -4.8872      2.00000
    176      -4.8743      2.00000
    177      -4.8413      2.00000
    178      -4.8303      2.00000
    179      -4.7979      2.00000
    180      -4.7589      2.00000
    181      -4.7281      2.00000
    182      -4.7134      2.00000
    183      -4.7031      2.00000
    184      -4.6725      2.00000
    185      -4.6586      2.00000
    186      -4.6225      2.00000
    187      -4.6166      2.00000
    188      -4.6110      2.00000
    189      -4.5908      2.00000
    190      -4.5409      2.00000
    191      -4.5189      2.00000
    192      -4.5024      2.00000
    193      -4.4952      2.00000
    194      -4.4687      2.00000
    195      -4.4086      2.00000
    196      -4.3963      2.00000
    197      -4.3929      2.00000
    198      -4.3814      2.00000
    199      -4.3224      2.00000
    200      -4.3168      2.00000
    201      -4.3006      2.00000
    202      -4.2479      2.00000
    203      -4.2403      2.00000
    204      -4.2180      2.00000
    205      -4.2098      2.00000
    206      -4.1847      2.00000
    207      -4.1764      2.00000
    208      -4.1507      2.00000
    209      -4.1266      2.00000
    210      -4.1056      2.00000
    211      -4.0945      2.00000
    212      -4.0785      2.00000
    213      -4.0182      2.00000
    214      -3.9898      2.00000
    215      -3.9819      2.00000
    216      -3.9381      2.00000
    217      -3.9307      2.00000
    218      -3.8930      2.00000
    219      -3.8550      2.00000
    220      -3.8499      2.00000
    221      -3.8421      2.00000
    222      -3.7811      2.00000
    223      -3.7584      2.00000
    224      -3.7315      2.00000
    225      -3.7210      2.00000
    226      -3.7145      2.00000
    227      -3.6936      2.00000
    228      -3.6731      2.00000
    229      -3.6571      2.00000
    230      -3.6297      2.00000
    231      -3.6094      2.00000
    232      -3.5830      2.00000
    233      -3.5700      2.00000
    234      -3.5261      2.00000
    235      -3.5124      2.00000
    236      -3.4903      2.00000
    237      -3.4717      2.00000
    238      -3.4619      2.00000
    239      -3.4502      2.00000
    240      -3.4304      2.00000
    241      -3.3804      2.00000
    242      -3.3499      2.00000
    243      -3.3475      2.00000
    244      -3.3364      2.00000
    245      -3.2868      2.00000
    246      -3.2619      2.00000
    247      -3.2433      2.00000
    248      -3.2208      2.00000
    249      -3.2154      2.00000
    250      -3.1889      2.00000
    251      -3.1568      2.00000
    252      -3.1507      2.00000
    253      -3.1324      2.00000
    254      -3.0940      2.00000
    255      -3.0671      2.00000
    256      -3.0612      2.00000
    257      -3.0423      2.00000
    258      -3.0381      2.00000
    259      -3.0159      2.00000
    260      -3.0034      2.00000
    261      -2.9693      2.00000
    262      -2.9579      2.00000
    263      -2.9497      2.00000
    264      -2.9185      2.00000
    265      -2.8584      2.00000
    266      -2.8193      2.00000
    267      -2.7805      2.00000
    268      -2.7693      2.00000
    269      -2.7646      2.00000
    270      -2.7352      2.00000
    271      -2.7060      2.00000
    272      -2.6530      2.00000
    273      -2.6237      2.00000
    274      -2.5970      2.00000
    275      -2.5918      2.00000
    276      -2.5817      2.00000
    277      -2.5178      2.00002
    278      -2.4510      2.00018
    279      -2.3918      2.00085
    280      -2.0198      2.00491
    281       2.6620     -0.00000
    282       3.0949     -0.00000
    283       3.6734      0.00000
    284       4.0932      0.00000
    285       4.3752      0.00000
    286       4.4048      0.00000
    287       4.4593      0.00000
    288       4.5877      0.00000
    289       4.6824      0.00000
    290       4.8795      0.00000
    291       4.9602      0.00000
    292       5.1008      0.00000
    293       5.1635      0.00000
    294       5.2413      0.00000
    295       5.2709      0.00000
    296       5.3521      0.00000
    297       5.3830      0.00000
    298       5.4490      0.00000
    299       5.5231      0.00000
    300       5.5557      0.00000
    301       5.6697      0.00000
    302       5.7352      0.00000
    303       5.7673      0.00000
    304       5.8577      0.00000
    305       5.8935      0.00000
    306       5.9689      0.00000
    307       6.0120      0.00000
    308       6.0565      0.00000
    309       6.1407      0.00000
    310       6.2150      0.00000
    311       6.2193      0.00000
    312       6.2537      0.00000
    313       6.3269      0.00000
    314       6.3548      0.00000
    315       6.3793      0.00000
    316       6.4214      0.00000
    317       6.4555      0.00000
    318       6.4755      0.00000
    319       6.4921      0.00000
    320       6.5427      0.00000
    321       6.5814      0.00000
    322       6.6206      0.00000
    323       6.6350      0.00000
    324       6.6575      0.00000
    325       6.7037      0.00000
    326       6.7092      0.00000
    327       6.7618      0.00000
    328       6.7808      0.00000
    329       6.8089      0.00000
    330       6.8352      0.00000
    331       6.8553      0.00000
    332       6.8926      0.00000
    333       6.9087      0.00000
    334       6.9545      0.00000
    335       6.9874      0.00000
    336       6.9941      0.00000
    337       7.0519      0.00000
    338       7.0830      0.00000
    339       7.0994      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1948      2.00000
      2     -21.7867      2.00000
      3     -21.6839      2.00000
      4     -21.6114      2.00000
      5     -21.5216      2.00000
      6     -21.5112      2.00000
      7     -21.4587      2.00000
      8     -21.3903      2.00000
      9     -21.3444      2.00000
     10     -21.3138      2.00000
     11     -21.2888      2.00000
     12     -21.2845      2.00000
     13     -21.2741      2.00000
     14     -21.2375      2.00000
     15     -21.2294      2.00000
     16     -21.1853      2.00000
     17     -21.0420      2.00000
     18     -21.0334      2.00000
     19     -20.8407      2.00000
     20     -20.8366      2.00000
     21     -20.8022      2.00000
     22     -20.7790      2.00000
     23     -20.6832      2.00000
     24     -20.6340      2.00000
     25     -20.5958      2.00000
     26     -20.5537      2.00000
     27     -20.5286      2.00000
     28     -20.4951      2.00000
     29     -20.4585      2.00000
     30     -20.4060      2.00000
     31     -20.2912      2.00000
     32     -20.2591      2.00000
     33     -20.2503      2.00000
     34     -20.2177      2.00000
     35     -20.2132      2.00000
     36     -20.1920      2.00000
     37     -20.1378      2.00000
     38     -20.1027      2.00000
     39     -20.0476      2.00000
     40     -20.0236      2.00000
     41     -20.0046      2.00000
     42     -19.9820      2.00000
     43     -19.9781      2.00000
     44     -19.9451      2.00000
     45     -19.9127      2.00000
     46     -19.8965      2.00000
     47     -19.8766      2.00000
     48     -19.8565      2.00000
     49     -19.8518      2.00000
     50     -19.8302      2.00000
     51     -19.8242      2.00000
     52     -19.8101      2.00000
     53     -19.7995      2.00000
     54     -19.7906      2.00000
     55     -19.7747      2.00000
     56     -19.7494      2.00000
     57     -19.7466      2.00000
     58     -19.7333      2.00000
     59     -19.7209      2.00000
     60     -19.7109      2.00000
     61     -19.6944      2.00000
     62     -19.6901      2.00000
     63     -19.6769      2.00000
     64     -19.6582      2.00000
     65     -19.6268      2.00000
     66     -19.6088      2.00000
     67     -19.6078      2.00000
     68     -19.5878      2.00000
     69     -19.4328      2.00000
     70     -19.2276      2.00000
     71     -11.3923      2.00000
     72     -11.2993      2.00000
     73     -11.0534      2.00000
     74     -10.9613      2.00000
     75     -10.9142      2.00000
     76     -10.7307      2.00000
     77     -10.6168      2.00000
     78     -10.5855      2.00000
     79     -10.5724      2.00000
     80     -10.4967      2.00000
     81     -10.4581      2.00000
     82     -10.4497      2.00000
     83     -10.4203      2.00000
     84     -10.2194      2.00000
     85      -9.9811      2.00000
     86      -9.8719      2.00000
     87      -9.8334      2.00000
     88      -9.6467      2.00000
     89      -9.4495      2.00000
     90      -9.2286      2.00000
     91      -9.1992      2.00000
     92      -9.1464      2.00000
     93      -9.1179      2.00000
     94      -9.0884      2.00000
     95      -9.0797      2.00000
     96      -9.0232      2.00000
     97      -8.9536      2.00000
     98      -8.9383      2.00000
     99      -8.8350      2.00000
    100      -8.7674      2.00000
    101      -8.7396      2.00000
    102      -8.5760      2.00000
    103      -8.4145      2.00000
    104      -8.3696      2.00000
    105      -8.3410      2.00000
    106      -8.2164      2.00000
    107      -8.1457      2.00000
    108      -8.1125      2.00000
    109      -8.0790      2.00000
    110      -8.0670      2.00000
    111      -8.0481      2.00000
    112      -8.0181      2.00000
    113      -7.9730      2.00000
    114      -7.9257      2.00000
    115      -7.9060      2.00000
    116      -7.8848      2.00000
    117      -7.8745      2.00000
    118      -7.8435      2.00000
    119      -7.8068      2.00000
    120      -7.7800      2.00000
    121      -7.7270      2.00000
    122      -7.6860      2.00000
    123      -7.6761      2.00000
    124      -7.6630      2.00000
    125      -7.6388      2.00000
    126      -7.6010      2.00000
    127      -7.5926      2.00000
    128      -7.5730      2.00000
    129      -7.5364      2.00000
    130      -7.5022      2.00000
    131      -7.4807      2.00000
    132      -7.4487      2.00000
    133      -7.4317      2.00000
    134      -7.4072      2.00000
    135      -7.3633      2.00000
    136      -7.3276      2.00000
    137      -7.3229      2.00000
    138      -7.1031      2.00000
    139      -6.9695      2.00000
    140      -6.8324      2.00000
    141      -6.7432      2.00000
    142      -6.4327      2.00000
    143      -6.0056      2.00000
    144      -5.8816      2.00000
    145      -5.8175      2.00000
    146      -5.7601      2.00000
    147      -5.7355      2.00000
    148      -5.6284      2.00000
    149      -5.6139      2.00000
    150      -5.5301      2.00000
    151      -5.4894      2.00000
    152      -5.4875      2.00000
    153      -5.4726      2.00000
    154      -5.4246      2.00000
    155      -5.3896      2.00000
    156      -5.3486      2.00000
    157      -5.3307      2.00000
    158      -5.2819      2.00000
    159      -5.2748      2.00000
    160      -5.2454      2.00000
    161      -5.2408      2.00000
    162      -5.2022      2.00000
    163      -5.1937      2.00000
    164      -5.1503      2.00000
    165      -5.1387      2.00000
    166      -5.1096      2.00000
    167      -5.1013      2.00000
    168      -5.0808      2.00000
    169      -5.0702      2.00000
    170      -5.0296      2.00000
    171      -5.0102      2.00000
    172      -5.0063      2.00000
    173      -4.9756      2.00000
    174      -4.9591      2.00000
    175      -4.9194      2.00000
    176      -4.9152      2.00000
    177      -4.8488      2.00000
    178      -4.8400      2.00000
    179      -4.8230      2.00000
    180      -4.7742      2.00000
    181      -4.7556      2.00000
    182      -4.7239      2.00000
    183      -4.6869      2.00000
    184      -4.6677      2.00000
    185      -4.6515      2.00000
    186      -4.6291      2.00000
    187      -4.6079      2.00000
    188      -4.5978      2.00000
    189      -4.5500      2.00000
    190      -4.5312      2.00000
    191      -4.5035      2.00000
    192      -4.4877      2.00000
    193      -4.4765      2.00000
    194      -4.4433      2.00000
    195      -4.4165      2.00000
    196      -4.3829      2.00000
    197      -4.3601      2.00000
    198      -4.3558      2.00000
    199      -4.3231      2.00000
    200      -4.2923      2.00000
    201      -4.2500      2.00000
    202      -4.2440      2.00000
    203      -4.2278      2.00000
    204      -4.1982      2.00000
    205      -4.1875      2.00000
    206      -4.1671      2.00000
    207      -4.1498      2.00000
    208      -4.1231      2.00000
    209      -4.0965      2.00000
    210      -4.0905      2.00000
    211      -4.0686      2.00000
    212      -4.0543      2.00000
    213      -4.0449      2.00000
    214      -4.0273      2.00000
    215      -4.0080      2.00000
    216      -3.9711      2.00000
    217      -3.9343      2.00000
    218      -3.9021      2.00000
    219      -3.8687      2.00000
    220      -3.8626      2.00000
    221      -3.8378      2.00000
    222      -3.8168      2.00000
    223      -3.8150      2.00000
    224      -3.7929      2.00000
    225      -3.7655      2.00000
    226      -3.7173      2.00000
    227      -3.7021      2.00000
    228      -3.6967      2.00000
    229      -3.6696      2.00000
    230      -3.6437      2.00000
    231      -3.6428      2.00000
    232      -3.6130      2.00000
    233      -3.5915      2.00000
    234      -3.5469      2.00000
    235      -3.5315      2.00000
    236      -3.5210      2.00000
    237      -3.4916      2.00000
    238      -3.4702      2.00000
    239      -3.4468      2.00000
    240      -3.4076      2.00000
    241      -3.3324      2.00000
    242      -3.3275      2.00000
    243      -3.3012      2.00000
    244      -3.2854      2.00000
    245      -3.2789      2.00000
    246      -3.2587      2.00000
    247      -3.2306      2.00000
    248      -3.2041      2.00000
    249      -3.2015      2.00000
    250      -3.1703      2.00000
    251      -3.1467      2.00000
    252      -3.1292      2.00000
    253      -3.1177      2.00000
    254      -3.0964      2.00000
    255      -3.0894      2.00000
    256      -3.0678      2.00000
    257      -3.0364      2.00000
    258      -3.0346      2.00000
    259      -2.9996      2.00000
    260      -2.9917      2.00000
    261      -2.9589      2.00000
    262      -2.9230      2.00000
    263      -2.9144      2.00000
    264      -2.9098      2.00000
    265      -2.8898      2.00000
    266      -2.8309      2.00000
    267      -2.8155      2.00000
    268      -2.7820      2.00000
    269      -2.7639      2.00000
    270      -2.7268      2.00000
    271      -2.6927      2.00000
    272      -2.6638      2.00000
    273      -2.6573      2.00000
    274      -2.6124      2.00000
    275      -2.6020      2.00000
    276      -2.5679      2.00000
    277      -2.5482      2.00001
    278      -2.4950      2.00005
    279      -2.3957      2.00077
    280      -2.0150      1.99431
    281       2.9396     -0.00000
    282       3.5330      0.00000
    283       3.6094      0.00000
    284       3.7912      0.00000
    285       4.0714      0.00000
    286       4.1883      0.00000
    287       4.4969      0.00000
    288       4.6632      0.00000
    289       4.7230      0.00000
    290       4.7381      0.00000
    291       4.8236      0.00000
    292       4.9165      0.00000
    293       5.0333      0.00000
    294       5.1556      0.00000
    295       5.2592      0.00000
    296       5.3813      0.00000
    297       5.4619      0.00000
    298       5.5612      0.00000
    299       5.6054      0.00000
    300       5.6352      0.00000
    301       5.7321      0.00000
    302       5.7548      0.00000
    303       5.8350      0.00000
    304       5.9166      0.00000
    305       5.9278      0.00000
    306       5.9690      0.00000
    307       6.0640      0.00000
    308       6.1106      0.00000
    309       6.1403      0.00000
    310       6.1649      0.00000
    311       6.1990      0.00000
    312       6.2227      0.00000
    313       6.3059      0.00000
    314       6.3295      0.00000
    315       6.3772      0.00000
    316       6.4297      0.00000
    317       6.4503      0.00000
    318       6.5234      0.00000
    319       6.5390      0.00000
    320       6.5940      0.00000
    321       6.6152      0.00000
    322       6.6412      0.00000
    323       6.6607      0.00000
    324       6.7116      0.00000
    325       6.7293      0.00000
    326       6.7801      0.00000
    327       6.8008      0.00000
    328       6.8216      0.00000
    329       6.8450      0.00000
    330       6.8569      0.00000
    331       6.8831      0.00000
    332       6.9017      0.00000
    333       6.9089      0.00000
    334       6.9578      0.00000
    335       6.9673      0.00000
    336       6.9951      0.00000
    337       7.0223      0.00000
    338       7.0357      0.00000
    339       7.0767      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.2036      2.00000
      2     -21.7258      2.00000
      3     -21.6559      2.00000
      4     -21.6266      2.00000
      5     -21.5973      2.00000
      6     -21.4888      2.00000
      7     -21.4861      2.00000
      8     -21.4081      2.00000
      9     -21.3428      2.00000
     10     -21.2947      2.00000
     11     -21.2797      2.00000
     12     -21.2595      2.00000
     13     -21.2528      2.00000
     14     -21.2447      2.00000
     15     -21.2392      2.00000
     16     -21.2193      2.00000
     17     -21.0982      2.00000
     18     -20.9848      2.00000
     19     -20.8940      2.00000
     20     -20.8323      2.00000
     21     -20.7825      2.00000
     22     -20.7225      2.00000
     23     -20.6758      2.00000
     24     -20.6159      2.00000
     25     -20.5754      2.00000
     26     -20.5565      2.00000
     27     -20.5307      2.00000
     28     -20.5014      2.00000
     29     -20.4643      2.00000
     30     -20.4409      2.00000
     31     -20.3466      2.00000
     32     -20.2707      2.00000
     33     -20.2547      2.00000
     34     -20.2397      2.00000
     35     -20.2281      2.00000
     36     -20.1725      2.00000
     37     -20.0984      2.00000
     38     -20.0774      2.00000
     39     -20.0471      2.00000
     40     -20.0262      2.00000
     41     -19.9877      2.00000
     42     -19.9755      2.00000
     43     -19.9601      2.00000
     44     -19.9324      2.00000
     45     -19.9169      2.00000
     46     -19.9101      2.00000
     47     -19.8682      2.00000
     48     -19.8532      2.00000
     49     -19.8359      2.00000
     50     -19.8291      2.00000
     51     -19.8213      2.00000
     52     -19.8063      2.00000
     53     -19.7903      2.00000
     54     -19.7773      2.00000
     55     -19.7656      2.00000
     56     -19.7564      2.00000
     57     -19.7484      2.00000
     58     -19.7311      2.00000
     59     -19.7149      2.00000
     60     -19.6912      2.00000
     61     -19.6900      2.00000
     62     -19.6813      2.00000
     63     -19.6750      2.00000
     64     -19.6676      2.00000
     65     -19.6549      2.00000
     66     -19.6539      2.00000
     67     -19.6300      2.00000
     68     -19.6121      2.00000
     69     -19.4223      2.00000
     70     -19.2268      2.00000
     71     -11.4145      2.00000
     72     -11.3475      2.00000
     73     -11.0945      2.00000
     74     -10.9999      2.00000
     75     -10.7420      2.00000
     76     -10.7065      2.00000
     77     -10.6243      2.00000
     78     -10.5498      2.00000
     79     -10.5233      2.00000
     80     -10.4892      2.00000
     81     -10.4468      2.00000
     82     -10.4329      2.00000
     83     -10.3922      2.00000
     84     -10.3670      2.00000
     85      -9.9694      2.00000
     86      -9.9457      2.00000
     87      -9.8470      2.00000
     88      -9.6665      2.00000
     89      -9.3666      2.00000
     90      -9.2151      2.00000
     91      -9.1822      2.00000
     92      -9.1549      2.00000
     93      -9.1250      2.00000
     94      -9.1148      2.00000
     95      -9.0780      2.00000
     96      -9.0555      2.00000
     97      -8.9145      2.00000
     98      -8.8869      2.00000
     99      -8.7886      2.00000
    100      -8.6863      2.00000
    101      -8.5473      2.00000
    102      -8.5201      2.00000
    103      -8.4611      2.00000
    104      -8.4350      2.00000
    105      -8.3705      2.00000
    106      -8.3194      2.00000
    107      -8.2783      2.00000
    108      -8.2462      2.00000
    109      -8.1957      2.00000
    110      -8.1184      2.00000
    111      -8.0465      2.00000
    112      -8.0327      2.00000
    113      -7.9571      2.00000
    114      -7.9437      2.00000
    115      -7.8905      2.00000
    116      -7.8553      2.00000
    117      -7.8484      2.00000
    118      -7.8098      2.00000
    119      -7.7855      2.00000
    120      -7.7565      2.00000
    121      -7.7300      2.00000
    122      -7.7135      2.00000
    123      -7.6832      2.00000
    124      -7.6401      2.00000
    125      -7.6308      2.00000
    126      -7.6174      2.00000
    127      -7.6010      2.00000
    128      -7.5516      2.00000
    129      -7.5401      2.00000
    130      -7.5142      2.00000
    131      -7.4920      2.00000
    132      -7.4823      2.00000
    133      -7.4620      2.00000
    134      -7.3789      2.00000
    135      -7.3679      2.00000
    136      -7.3469      2.00000
    137      -7.2617      2.00000
    138      -7.1170      2.00000
    139      -6.9535      2.00000
    140      -6.8527      2.00000
    141      -6.7554      2.00000
    142      -6.3830      2.00000
    143      -6.0043      2.00000
    144      -5.9285      2.00000
    145      -5.7756      2.00000
    146      -5.6974      2.00000
    147      -5.5844      2.00000
    148      -5.5701      2.00000
    149      -5.5544      2.00000
    150      -5.5366      2.00000
    151      -5.4932      2.00000
    152      -5.4721      2.00000
    153      -5.4438      2.00000
    154      -5.4269      2.00000
    155      -5.4033      2.00000
    156      -5.3852      2.00000
    157      -5.3739      2.00000
    158      -5.3615      2.00000
    159      -5.3175      2.00000
    160      -5.2841      2.00000
    161      -5.2318      2.00000
    162      -5.2104      2.00000
    163      -5.1717      2.00000
    164      -5.1358      2.00000
    165      -5.1315      2.00000
    166      -5.1064      2.00000
    167      -5.1011      2.00000
    168      -5.0506      2.00000
    169      -5.0373      2.00000
    170      -5.0081      2.00000
    171      -4.9972      2.00000
    172      -4.9823      2.00000
    173      -4.9559      2.00000
    174      -4.9464      2.00000
    175      -4.8914      2.00000
    176      -4.8731      2.00000
    177      -4.8504      2.00000
    178      -4.8174      2.00000
    179      -4.8001      2.00000
    180      -4.7844      2.00000
    181      -4.7635      2.00000
    182      -4.7312      2.00000
    183      -4.7263      2.00000
    184      -4.6924      2.00000
    185      -4.6843      2.00000
    186      -4.6642      2.00000
    187      -4.6503      2.00000
    188      -4.6250      2.00000
    189      -4.5921      2.00000
    190      -4.5546      2.00000
    191      -4.5198      2.00000
    192      -4.5144      2.00000
    193      -4.5020      2.00000
    194      -4.4766      2.00000
    195      -4.4416      2.00000
    196      -4.4131      2.00000
    197      -4.3904      2.00000
    198      -4.3793      2.00000
    199      -4.2926      2.00000
    200      -4.2755      2.00000
    201      -4.2447      2.00000
    202      -4.2296      2.00000
    203      -4.2167      2.00000
    204      -4.2028      2.00000
    205      -4.1722      2.00000
    206      -4.1446      2.00000
    207      -4.1371      2.00000
    208      -4.1138      2.00000
    209      -4.0788      2.00000
    210      -4.0723      2.00000
    211      -4.0606      2.00000
    212      -4.0313      2.00000
    213      -4.0205      2.00000
    214      -3.9953      2.00000
    215      -3.9894      2.00000
    216      -3.9671      2.00000
    217      -3.9322      2.00000
    218      -3.9134      2.00000
    219      -3.8999      2.00000
    220      -3.8740      2.00000
    221      -3.8633      2.00000
    222      -3.8295      2.00000
    223      -3.8044      2.00000
    224      -3.7801      2.00000
    225      -3.7379      2.00000
    226      -3.7365      2.00000
    227      -3.7151      2.00000
    228      -3.7015      2.00000
    229      -3.6702      2.00000
    230      -3.6305      2.00000
    231      -3.6058      2.00000
    232      -3.5741      2.00000
    233      -3.5663      2.00000
    234      -3.5540      2.00000
    235      -3.5290      2.00000
    236      -3.5203      2.00000
    237      -3.4749      2.00000
    238      -3.4478      2.00000
    239      -3.4190      2.00000
    240      -3.3923      2.00000
    241      -3.3688      2.00000
    242      -3.3202      2.00000
    243      -3.3088      2.00000
    244      -3.2799      2.00000
    245      -3.2694      2.00000
    246      -3.2649      2.00000
    247      -3.2310      2.00000
    248      -3.2224      2.00000
    249      -3.2074      2.00000
    250      -3.1854      2.00000
    251      -3.1740      2.00000
    252      -3.1654      2.00000
    253      -3.1305      2.00000
    254      -3.1158      2.00000
    255      -3.0853      2.00000
    256      -3.0678      2.00000
    257      -3.0566      2.00000
    258      -3.0382      2.00000
    259      -3.0301      2.00000
    260      -2.9934      2.00000
    261      -2.9726      2.00000
    262      -2.9510      2.00000
    263      -2.9283      2.00000
    264      -2.9061      2.00000
    265      -2.8946      2.00000
    266      -2.8268      2.00000
    267      -2.8107      2.00000
    268      -2.7697      2.00000
    269      -2.7437      2.00000
    270      -2.7330      2.00000
    271      -2.6788      2.00000
    272      -2.6680      2.00000
    273      -2.6480      2.00000
    274      -2.6119      2.00000
    275      -2.6093      2.00000
    276      -2.5969      2.00000
    277      -2.4991      2.00004
    278      -2.4729      2.00009
    279      -2.4206      2.00041
    280      -2.0197      2.00470
    281       3.1336     -0.00000
    282       3.4106     -0.00000
    283       3.5819      0.00000
    284       3.6013      0.00000
    285       4.1076      0.00000
    286       4.1707      0.00000
    287       4.5224      0.00000
    288       4.6015      0.00000
    289       4.6849      0.00000
    290       4.7200      0.00000
    291       4.8326      0.00000
    292       4.9928      0.00000
    293       5.1468      0.00000
    294       5.1853      0.00000
    295       5.2686      0.00000
    296       5.3607      0.00000
    297       5.5305      0.00000
    298       5.5954      0.00000
    299       5.6094      0.00000
    300       5.6452      0.00000
    301       5.6920      0.00000
    302       5.7076      0.00000
    303       5.7607      0.00000
    304       5.8584      0.00000
    305       5.8817      0.00000
    306       5.9576      0.00000
    307       6.0257      0.00000
    308       6.1045      0.00000
    309       6.1396      0.00000
    310       6.1913      0.00000
    311       6.2049      0.00000
    312       6.2757      0.00000
    313       6.3382      0.00000
    314       6.3904      0.00000
    315       6.4439      0.00000
    316       6.4650      0.00000
    317       6.4847      0.00000
    318       6.4928      0.00000
    319       6.5171      0.00000
    320       6.5361      0.00000
    321       6.5626      0.00000
    322       6.6036      0.00000
    323       6.6464      0.00000
    324       6.6649      0.00000
    325       6.6740      0.00000
    326       6.7218      0.00000
    327       6.8131      0.00000
    328       6.8193      0.00000
    329       6.8290      0.00000
    330       6.8620      0.00000
    331       6.9001      0.00000
    332       6.9265      0.00000
    333       6.9450      0.00000
    334       6.9669      0.00000
    335       7.0373      0.00000
    336       7.0493      0.00000
    337       7.0776      0.00000
    338       7.1080      0.00000
    339       7.1273      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.1849      2.00000
      2     -21.7176      2.00000
      3     -21.6471      2.00000
      4     -21.5819      2.00000
      5     -21.5595      2.00000
      6     -21.5117      2.00000
      7     -21.4923      2.00000
      8     -21.4575      2.00000
      9     -21.4257      2.00000
     10     -21.4154      2.00000
     11     -21.3400      2.00000
     12     -21.3241      2.00000
     13     -21.2294      2.00000
     14     -21.2190      2.00000
     15     -21.1475      2.00000
     16     -21.1159      2.00000
     17     -21.0279      2.00000
     18     -20.9806      2.00000
     19     -20.9392      2.00000
     20     -20.8433      2.00000
     21     -20.8249      2.00000
     22     -20.7749      2.00000
     23     -20.7177      2.00000
     24     -20.6180      2.00000
     25     -20.6008      2.00000
     26     -20.5737      2.00000
     27     -20.4720      2.00000
     28     -20.4435      2.00000
     29     -20.3976      2.00000
     30     -20.3529      2.00000
     31     -20.3171      2.00000
     32     -20.2907      2.00000
     33     -20.2431      2.00000
     34     -20.1716      2.00000
     35     -20.1552      2.00000
     36     -20.1216      2.00000
     37     -20.0887      2.00000
     38     -20.0780      2.00000
     39     -20.0722      2.00000
     40     -20.0618      2.00000
     41     -20.0526      2.00000
     42     -20.0032      2.00000
     43     -19.9684      2.00000
     44     -19.9465      2.00000
     45     -19.9314      2.00000
     46     -19.8951      2.00000
     47     -19.8807      2.00000
     48     -19.8535      2.00000
     49     -19.8414      2.00000
     50     -19.8272      2.00000
     51     -19.8226      2.00000
     52     -19.8071      2.00000
     53     -19.7967      2.00000
     54     -19.7952      2.00000
     55     -19.7862      2.00000
     56     -19.7540      2.00000
     57     -19.7434      2.00000
     58     -19.7324      2.00000
     59     -19.7284      2.00000
     60     -19.7181      2.00000
     61     -19.7167      2.00000
     62     -19.6998      2.00000
     63     -19.6693      2.00000
     64     -19.6667      2.00000
     65     -19.6538      2.00000
     66     -19.6467      2.00000
     67     -19.6263      2.00000
     68     -19.6104      2.00000
     69     -19.4214      2.00000
     70     -19.2274      2.00000
     71     -11.2269      2.00000
     72     -11.1115      2.00000
     73     -11.0538      2.00000
     74     -11.0164      2.00000
     75     -10.9702      2.00000
     76     -10.8039      2.00000
     77     -10.7824      2.00000
     78     -10.7147      2.00000
     79     -10.6326      2.00000
     80     -10.5877      2.00000
     81     -10.4555      2.00000
     82     -10.3829      2.00000
     83     -10.2545      2.00000
     84     -10.2099      2.00000
     85      -9.9695      2.00000
     86      -9.8685      2.00000
     87      -9.7476      2.00000
     88      -9.6307      2.00000
     89      -9.4258      2.00000
     90      -9.4077      2.00000
     91      -9.3380      2.00000
     92      -9.1705      2.00000
     93      -9.0710      2.00000
     94      -9.0418      2.00000
     95      -9.0150      2.00000
     96      -8.9486      2.00000
     97      -8.8645      2.00000
     98      -8.7987      2.00000
     99      -8.7006      2.00000
    100      -8.6849      2.00000
    101      -8.6501      2.00000
    102      -8.5747      2.00000
    103      -8.4884      2.00000
    104      -8.4652      2.00000
    105      -8.3809      2.00000
    106      -8.3631      2.00000
    107      -8.3471      2.00000
    108      -8.2808      2.00000
    109      -8.2014      2.00000
    110      -8.0968      2.00000
    111      -8.0611      2.00000
    112      -7.9721      2.00000
    113      -7.9649      2.00000
    114      -7.9144      2.00000
    115      -7.8484      2.00000
    116      -7.8282      2.00000
    117      -7.8232      2.00000
    118      -7.7911      2.00000
    119      -7.7699      2.00000
    120      -7.7475      2.00000
    121      -7.7233      2.00000
    122      -7.7112      2.00000
    123      -7.7003      2.00000
    124      -7.6572      2.00000
    125      -7.6363      2.00000
    126      -7.6250      2.00000
    127      -7.5948      2.00000
    128      -7.5831      2.00000
    129      -7.5451      2.00000
    130      -7.5224      2.00000
    131      -7.4903      2.00000
    132      -7.4718      2.00000
    133      -7.4493      2.00000
    134      -7.3901      2.00000
    135      -7.3761      2.00000
    136      -7.3564      2.00000
    137      -7.3469      2.00000
    138      -7.1198      2.00000
    139      -6.9508      2.00000
    140      -6.8223      2.00000
    141      -6.7462      2.00000
    142      -6.4328      2.00000
    143      -5.9924      2.00000
    144      -5.8779      2.00000
    145      -5.7861      2.00000
    146      -5.6401      2.00000
    147      -5.6178      2.00000
    148      -5.6085      2.00000
    149      -5.5957      2.00000
    150      -5.5255      2.00000
    151      -5.4881      2.00000
    152      -5.4724      2.00000
    153      -5.4285      2.00000
    154      -5.4185      2.00000
    155      -5.3859      2.00000
    156      -5.3555      2.00000
    157      -5.3280      2.00000
    158      -5.3153      2.00000
    159      -5.2806      2.00000
    160      -5.2575      2.00000
    161      -5.2357      2.00000
    162      -5.2314      2.00000
    163      -5.1979      2.00000
    164      -5.1623      2.00000
    165      -5.1490      2.00000
    166      -5.1372      2.00000
    167      -5.0945      2.00000
    168      -5.0878      2.00000
    169      -5.0715      2.00000
    170      -5.0453      2.00000
    171      -5.0092      2.00000
    172      -4.9800      2.00000
    173      -4.9510      2.00000
    174      -4.9196      2.00000
    175      -4.8788      2.00000
    176      -4.8547      2.00000
    177      -4.8352      2.00000
    178      -4.8218      2.00000
    179      -4.8020      2.00000
    180      -4.7972      2.00000
    181      -4.7575      2.00000
    182      -4.7472      2.00000
    183      -4.7283      2.00000
    184      -4.7136      2.00000
    185      -4.6986      2.00000
    186      -4.6709      2.00000
    187      -4.6468      2.00000
    188      -4.6198      2.00000
    189      -4.6038      2.00000
    190      -4.5561      2.00000
    191      -4.5508      2.00000
    192      -4.5271      2.00000
    193      -4.4838      2.00000
    194      -4.4391      2.00000
    195      -4.4043      2.00000
    196      -4.3803      2.00000
    197      -4.3374      2.00000
    198      -4.3135      2.00000
    199      -4.3015      2.00000
    200      -4.2667      2.00000
    201      -4.2448      2.00000
    202      -4.1973      2.00000
    203      -4.1915      2.00000
    204      -4.1797      2.00000
    205      -4.1584      2.00000
    206      -4.1486      2.00000
    207      -4.1263      2.00000
    208      -4.1047      2.00000
    209      -4.0947      2.00000
    210      -4.0829      2.00000
    211      -4.0718      2.00000
    212      -4.0451      2.00000
    213      -4.0028      2.00000
    214      -3.9987      2.00000
    215      -3.9650      2.00000
    216      -3.9564      2.00000
    217      -3.9443      2.00000
    218      -3.9077      2.00000
    219      -3.8860      2.00000
    220      -3.8633      2.00000
    221      -3.8477      2.00000
    222      -3.8314      2.00000
    223      -3.8164      2.00000
    224      -3.7997      2.00000
    225      -3.7848      2.00000
    226      -3.7753      2.00000
    227      -3.7335      2.00000
    228      -3.7233      2.00000
    229      -3.7022      2.00000
    230      -3.6678      2.00000
    231      -3.6658      2.00000
    232      -3.6380      2.00000
    233      -3.6103      2.00000
    234      -3.5527      2.00000
    235      -3.5466      2.00000
    236      -3.5132      2.00000
    237      -3.4937      2.00000
    238      -3.4413      2.00000
    239      -3.4171      2.00000
    240      -3.3836      2.00000
    241      -3.3730      2.00000
    242      -3.3533      2.00000
    243      -3.3426      2.00000
    244      -3.2910      2.00000
    245      -3.2550      2.00000
    246      -3.2276      2.00000
    247      -3.2212      2.00000
    248      -3.2013      2.00000
    249      -3.1785      2.00000
    250      -3.1496      2.00000
    251      -3.1317      2.00000
    252      -3.1087      2.00000
    253      -3.0986      2.00000
    254      -3.0901      2.00000
    255      -3.0756      2.00000
    256      -3.0529      2.00000
    257      -3.0408      2.00000
    258      -3.0221      2.00000
    259      -2.9985      2.00000
    260      -2.9893      2.00000
    261      -2.9761      2.00000
    262      -2.9588      2.00000
    263      -2.9305      2.00000
    264      -2.9056      2.00000
    265      -2.8633      2.00000
    266      -2.8346      2.00000
    267      -2.8204      2.00000
    268      -2.8032      2.00000
    269      -2.7965      2.00000
    270      -2.7506      2.00000
    271      -2.6944      2.00000
    272      -2.6703      2.00000
    273      -2.6274      2.00000
    274      -2.6039      2.00000
    275      -2.6017      2.00000
    276      -2.5902      2.00000
    277      -2.5608      2.00001
    278      -2.5279      2.00002
    279      -2.4239      2.00037
    280      -2.0146      1.99324
    281       3.3263     -0.00000
    282       3.6913      0.00000
    283       3.9399      0.00000
    284       3.9862      0.00000
    285       4.0240      0.00000
    286       4.0486      0.00000
    287       4.2014      0.00000
    288       4.2385      0.00000
    289       4.4996      0.00000
    290       4.5956      0.00000
    291       4.6876      0.00000
    292       4.7344      0.00000
    293       4.9419      0.00000
    294       5.0898      0.00000
    295       5.2189      0.00000
    296       5.2453      0.00000
    297       5.3616      0.00000
    298       5.4006      0.00000
    299       5.5491      0.00000
    300       5.5645      0.00000
    301       5.6456      0.00000
    302       5.6967      0.00000
    303       5.8533      0.00000
    304       5.9446      0.00000
    305       6.0229      0.00000
    306       6.1142      0.00000
    307       6.1425      0.00000
    308       6.2416      0.00000
    309       6.2519      0.00000
    310       6.2878      0.00000
    311       6.3830      0.00000
    312       6.4043      0.00000
    313       6.4217      0.00000
    314       6.4567      0.00000
    315       6.4752      0.00000
    316       6.5211      0.00000
    317       6.5333      0.00000
    318       6.5686      0.00000
    319       6.5913      0.00000
    320       6.6230      0.00000
    321       6.6695      0.00000
    322       6.6927      0.00000
    323       6.7248      0.00000
    324       6.7552      0.00000
    325       6.7874      0.00000
    326       6.8139      0.00000
    327       6.8394      0.00000
    328       6.8566      0.00000
    329       6.8736      0.00000
    330       6.8992      0.00000
    331       6.9256      0.00000
    332       6.9319      0.00000
    333       6.9493      0.00000
    334       6.9827      0.00000
    335       6.9970      0.00000
    336       7.0116      0.00000
    337       7.0398      0.00000
    338       7.0963      0.00000
    339       7.1640      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
 19.198  26.790  -0.002  -0.001  -0.001  -0.004  -0.002  -0.002
 26.790  37.389  -0.003  -0.001  -0.002  -0.005  -0.002  -0.003
 -0.002  -0.003   4.281  -0.000   0.000   7.985  -0.000   0.000
 -0.001  -0.001  -0.000   4.281  -0.000  -0.000   7.984  -0.000
 -0.001  -0.002   0.000  -0.000   4.281   0.000  -0.000   7.985
 -0.004  -0.005   7.985  -0.000   0.000  14.901  -0.001   0.000
 -0.002  -0.002  -0.000   7.984  -0.000  -0.001  14.901  -0.001
 -0.002  -0.003   0.000  -0.000   7.985   0.000  -0.001  14.901
 total augmentation occupancy for first ion, spin component:           1
 13.357  -7.078   0.198   0.010   0.074  -0.081  -0.006  -0.033
 -7.078   3.882  -0.116  -0.006  -0.042   0.046   0.003   0.019
  0.198  -0.116   5.980   0.059  -0.118  -1.968  -0.015   0.046
  0.010  -0.006   0.059   6.440   0.021  -0.015  -2.147  -0.009
  0.074  -0.042  -0.118   0.021   5.975   0.046  -0.009  -1.965
 -0.081   0.046  -1.968  -0.015   0.046   0.667   0.005  -0.017
 -0.006   0.003  -0.015  -2.147  -0.009   0.005   0.736   0.003
 -0.033   0.019   0.046  -0.009  -1.965  -0.017   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   57468.84647 57287.39053-68778.85772     9.68251   330.19532  -130.71243
  Hartree 67510.85058 67055.79608-56610.81047    36.26994   321.72209   -26.35091
  E(xc)   -2610.90961 -2609.48926 -2610.66763     0.78828    -0.16105    -0.34365
  Local  ************************117495.41162   -20.78742  -653.60476   112.68214
  n-local  -804.19436  -795.71889  -781.40959    -9.37970    -0.67129    -4.36789
  augment   336.59766   331.70981   329.32486    -0.43118     0.19996     3.26680
  Kinetic 10549.59666 10470.31288 10431.43037    -8.38650     2.58005    48.95839
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -16.9324292    -25.7098311    -41.9813775      7.7559299      0.2603173      3.1324479
  in kB      -12.1954405    -18.5172908    -30.2367360      5.5861437      0.1874914      2.2561194
  external PRESSURE =     -20.3164891 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
 -----------------------------------------------------------------------------------------------
   0.523E+01 0.111E+02 0.736E+02   -.478E+01 -.103E+02 -.733E+02   -.450E+00 -.752E+00 -.927E-01   -.129E-03 -.120E-03 -.692E-04
   0.222E+01 0.779E+01 0.231E+03   -.237E+01 -.757E+01 -.231E+03   0.725E-01 -.270E+00 -.364E+00   0.171E-04 -.553E-04 0.155E-03
   0.397E+02 0.576E+02 -.455E+03   -.397E+02 -.586E+02 0.455E+03   -.248E-01 0.959E+00 -.167E+00   -.183E-03 0.109E-03 0.295E-03
   0.225E+01 -.920E+01 0.508E+03   -.259E+01 0.119E+02 -.509E+03   0.319E+00 -.269E+01 0.141E+01   0.116E-03 -.171E-03 0.571E-03
   0.200E+02 -.135E+01 -.756E+02   -.171E+02 0.235E+01 0.763E+02   -.309E+01 -.605E+00 -.138E+01   -.123E-03 -.257E-04 -.189E-04
   0.815E+01 0.274E+00 0.375E+03   -.796E+01 -.101E+00 -.375E+03   -.191E+00 -.157E+00 0.243E+00   -.149E-03 -.767E-05 0.490E-03
   -.106E+02 0.898E+01 -.213E+03   0.415E+01 -.642E+01 0.214E+03   0.661E+01 -.261E+01 -.110E+01   -.187E-03 -.653E-04 0.420E-04
   0.263E+00 -.467E-01 0.746E+02   -.371E+00 -.136E+00 -.743E+02   0.510E-02 -.264E-01 -.142E-01   -.832E-04 0.825E-04 -.775E-04
   -.377E+00 0.564E+01 0.228E+03   0.280E+00 -.528E+01 -.227E+03   0.794E-01 -.354E+00 -.298E+00   -.314E-04 0.402E-04 0.167E-03
   0.264E+02 -.608E+02 -.434E+03   -.281E+02 0.605E+02 0.434E+03   0.174E+01 0.377E+00 0.299E+00   -.209E-03 -.169E-04 0.299E-03
   0.304E+01 -.144E+02 0.509E+03   -.328E+01 0.171E+02 -.511E+03   0.245E+00 -.262E+01 0.156E+01   0.579E-04 0.345E-04 0.257E-03
   0.123E+02 0.279E+01 -.103E+03   -.118E+02 -.317E+01 0.102E+03   -.154E+00 0.241E+00 0.738E+00   -.139E-03 0.104E-03 -.242E-03
   0.662E+01 -.218E+01 0.374E+03   -.656E+01 0.217E+01 -.374E+03   -.713E-01 -.329E-01 0.323E+00   -.119E-03 0.931E-04 0.505E-03
   0.197E+01 0.150E+02 -.271E+03   -.125E+01 -.142E+02 0.272E+03   -.745E+00 -.663E+00 -.944E+00   0.535E-04 0.968E-05 -.796E-04
   -.435E+01 -.163E+01 0.805E+02   0.442E+01 0.121E+01 -.809E+02   -.419E-01 0.388E+00 0.196E+00   0.106E-03 -.157E-03 -.139E-03
   -.640E+01 0.638E+01 0.227E+03   0.640E+01 -.608E+01 -.227E+03   0.767E-01 -.318E+00 0.188E+00   0.242E-05 -.803E-04 0.237E-03
   -.410E+02 0.904E+02 -.490E+03   0.383E+02 -.862E+02 0.487E+03   0.269E+01 -.420E+01 0.238E+01   0.701E-04 0.337E-04 0.361E-03
   -.579E+01 -.439E+01 0.511E+03   0.540E+01 0.716E+01 -.512E+03   0.444E+00 -.278E+01 0.152E+01   -.352E-04 -.682E-04 0.357E-03
   0.288E+00 -.156E+02 -.666E+02   -.921E+00 0.168E+02 0.663E+02   0.447E+00 -.373E+00 0.263E+00   0.198E-03 0.103E-03 -.106E-03
   -.125E+01 0.706E+00 0.381E+03   0.129E+01 -.692E+00 -.380E+03   -.142E-01 0.280E-01 -.382E+00   0.125E-03 -.103E-03 0.592E-03
   -.892E+01 -.219E+02 -.228E+03   0.115E+02 0.218E+02 0.227E+03   -.265E+01 0.137E+00 0.142E+01   0.683E-04 0.328E-04 0.277E-04
   -.327E+01 -.848E+01 0.745E+02   0.308E+01 0.751E+01 -.741E+02   0.133E+00 0.901E+00 -.277E+00   0.664E-04 -.194E-04 0.177E-04
   0.462E-01 0.450E+01 0.232E+03   0.312E+00 -.427E+01 -.232E+03   -.302E+00 -.196E+00 0.195E+00   0.278E-04 -.162E-04 0.258E-03
   -.280E+02 -.708E+02 -.461E+03   0.242E+02 0.725E+02 0.466E+03   0.383E+01 -.171E+01 -.492E+01   0.701E-04 0.133E-03 0.353E-03
   -.653E+01 -.675E+01 0.512E+03   0.600E+01 0.954E+01 -.513E+03   0.568E+00 -.278E+01 0.154E+01   -.178E-04 0.177E-03 0.392E-03
   -.499E+01 0.246E+01 -.104E+03   0.402E+01 -.400E+01 0.102E+03   0.137E+01 0.871E+00 0.234E+01   0.183E-03 0.811E-05 -.947E-04
   -.265E+01 -.645E+01 0.385E+03   0.243E+01 0.608E+01 -.385E+03   0.211E+00 0.377E+00 -.127E+00   0.133E-03 0.810E-04 0.570E-03
   -.310E+02 0.183E+02 -.279E+03   0.274E+02 -.185E+02 0.279E+03   0.360E+01 0.225E+00 0.473E+00   -.868E-04 0.325E-04 0.122E-04
   -.237E+02 0.234E+02 -.547E+03   0.273E+02 -.231E+02 0.544E+03   -.365E+01 -.265E+00 0.278E+01   0.519E-04 -.195E-03 0.546E-03
   -.102E+02 0.645E+02 -.568E+03   0.747E+01 -.634E+02 0.565E+03   0.274E+01 -.102E+01 0.273E+01   0.160E-03 -.230E-04 0.658E-03
   0.263E+02 -.286E+02 -.546E+03   -.197E+02 0.269E+02 0.551E+03   -.667E+01 0.190E+01 -.401E+01   0.275E-03 -.296E-03 0.803E-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   0.118E-03 -.140E-03 -.112E-04
   0.539E+02 -.249E+02 -.116E+03   -.643E+02 0.371E+02 0.129E+03   0.103E+02 -.122E+02 -.130E+02   -.296E-03 -.896E-04 -.139E-03
   0.108E+03 0.541E+01 0.457E+03   -.132E+03 -.712E+01 -.457E+03   0.240E+02 0.174E+01 -.380E+00   -.257E-04 -.951E-04 0.502E-03
   0.805E+02 0.101E+03 -.336E+03   -.887E+02 -.112E+03 0.317E+03   0.825E+01 0.112E+02 0.196E+02   -.165E-03 -.187E-03 0.197E-03
   -.381E+02 0.794E+02 0.862E+03   0.316E+02 -.109E+03 -.848E+03   0.656E+01 0.291E+02 -.146E+02   -.532E-04 -.154E-03 -.113E-03
   -.610E+02 -.284E+02 0.708E+02   0.794E+02 0.380E+02 -.797E+02   -.185E+02 -.977E+01 0.871E+01   -.301E-03 -.176E-03 -.147E-03
   -.858E+02 0.654E+01 0.447E+03   0.107E+03 -.911E+01 -.447E+03   -.211E+02 0.248E+01 -.192E+00   -.614E-04 -.102E-03 0.564E-03
   0.240E+02 -.222E+02 -.617E+03   -.160E+02 0.816E+01 0.634E+03   -.803E+01 0.139E+02 -.174E+02   -.183E-03 0.149E-04 0.428E-03
   0.168E+02 0.975E+02 0.708E+03   -.204E+02 -.120E+03 -.712E+03   0.370E+01 0.230E+02 0.424E+01   -.103E-03 -.497E-04 0.618E-03
   0.593E+02 -.755E+01 -.928E+02   -.735E+02 0.485E+01 0.774E+02   0.138E+02 0.201E+01 0.167E+02   0.253E-03 -.622E-04 -.403E-03
   0.167E+02 -.937E+02 0.640E+03   -.185E+02 0.115E+03 -.636E+03   0.174E+01 -.212E+02 -.455E+01   -.192E-03 -.173E-03 0.439E-03
   0.494E+02 -.827E+02 -.321E+03   -.540E+02 0.995E+02 0.337E+03   0.463E+01 -.168E+02 -.161E+02   -.332E-03 -.199E-03 -.185E-03
   -.213E+02 0.976E+02 0.159E+03   0.281E+02 -.119E+03 -.150E+03   -.678E+01 0.217E+02 -.911E+01   -.553E-04 -.554E-04 0.118E-04
   0.806E+02 0.892E+02 -.857E+03   -.833E+02 -.730E+02 0.887E+03   0.265E+01 -.162E+02 -.306E+02   -.262E-03 0.249E-03 0.567E-03
   -.251E+02 -.453E+02 0.302E+03   0.316E+02 0.585E+02 -.313E+03   -.656E+01 -.132E+02 0.105E+02   -.729E-04 -.153E-03 0.248E-03
   -.609E+02 0.117E+03 -.934E+03   0.660E+02 -.125E+03 0.956E+03   -.518E+01 0.789E+01 -.219E+02   -.135E-04 0.110E-03 0.823E-03
   0.895E+02 -.470E+02 0.891E+03   -.116E+03 0.426E+02 -.912E+03   0.262E+02 0.447E+01 0.203E+02   0.368E-03 -.300E-03 0.504E-03
   0.742E+02 -.455E+02 -.691E+02   -.896E+02 0.547E+02 0.785E+02   0.152E+02 -.897E+01 -.974E+01   -.166E-03 0.350E-04 -.192E-03
   0.103E+03 -.305E+00 0.455E+03   -.127E+03 -.116E+01 -.455E+03   0.241E+02 0.153E+01 -.565E+00   -.432E-04 0.162E-03 0.525E-03
   -.739E+02 -.752E+01 -.423E+03   0.922E+02 -.504E+01 0.409E+03   -.183E+02 0.126E+02 0.135E+02   -.473E-04 0.253E-03 0.139E-03
   -.462E+02 0.852E+02 0.860E+03   0.403E+02 -.114E+03 -.844E+03   0.585E+01 0.288E+02 -.160E+02   -.118E-03 0.397E-03 0.112E-03
   -.502E+02 -.412E+02 0.591E+02   0.647E+02 0.518E+02 -.700E+02   -.145E+02 -.105E+02 0.109E+02   -.235E-03 0.222E-03 -.849E-04
   -.893E+02 0.387E+01 0.447E+03   0.111E+03 -.559E+01 -.446E+03   -.219E+02 0.167E+01 -.327E+00   -.527E-04 -.475E-06 0.564E-03
   -.717E+02 0.749E+02 -.705E+03   0.920E+02 -.832E+02 0.722E+03   -.203E+02 0.827E+01 -.173E+02   -.125E-04 0.167E-03 0.157E-03
   0.100E+02 0.949E+02 0.693E+03   -.122E+02 -.118E+03 -.696E+03   0.225E+01 0.232E+02 0.234E+01   -.104E-03 0.332E-03 0.637E-03
   0.439E+02 0.272E+02 -.142E+03   -.551E+02 -.313E+02 0.125E+03   0.115E+02 0.415E+01 0.171E+02   0.174E-03 0.140E-03 -.225E-03
   0.183E+02 -.984E+02 0.647E+03   -.199E+02 0.120E+03 -.643E+03   0.161E+01 -.211E+02 -.390E+01   -.190E-03 0.231E-04 0.367E-03
   0.620E+02 0.835E+01 -.402E+03   -.738E+02 -.636E+01 0.419E+03   0.118E+02 -.200E+01 -.169E+02   -.226E-03 0.148E-03 -.238E-03
   -.355E+02 0.766E+02 0.131E+03   0.449E+02 -.958E+02 -.118E+03   -.936E+01 0.192E+02 -.133E+02   -.481E-04 0.130E-03 -.229E-04
   -.408E+02 -.395E+02 0.345E+03   0.517E+02 0.500E+02 -.361E+03   -.109E+02 -.104E+02 0.158E+02   -.399E-04 0.986E-04 0.320E-03
   -.110E+03 -.653E+02 -.913E+03   0.121E+03 0.724E+02 0.935E+03   -.110E+02 -.707E+01 -.219E+02   -.131E-04 -.340E-03 0.993E-03
   0.688E+02 -.476E+02 0.909E+03   -.902E+02 0.409E+02 -.933E+03   0.214E+02 0.663E+01 0.247E+02   0.371E-04 -.754E-04 0.297E-03
   0.513E+02 -.182E+02 -.119E+03   -.644E+02 0.319E+02 0.134E+03   0.132E+02 -.138E+02 -.145E+02   0.324E-03 -.154E-03 -.260E-03
   0.600E+02 0.410E+02 0.544E+03   -.762E+02 -.519E+02 -.556E+03   0.162E+02 0.108E+02 0.120E+02   0.106E-03 -.950E-04 0.662E-03
   -.153E+02 0.112E+03 -.348E+03   0.501E+01 -.127E+03 0.329E+03   0.103E+02 0.148E+02 0.188E+02   0.348E-03 -.918E-04 0.229E-03
   -.575E+02 0.824E+02 0.855E+03   0.542E+02 -.111E+03 -.839E+03   0.330E+01 0.289E+02 -.167E+02   0.215E-03 -.178E-03 -.839E-04
   -.790E+02 -.450E+02 0.115E+03   0.971E+02 0.564E+02 -.129E+03   -.180E+02 -.115E+02 0.134E+02   0.114E-03 -.179E-03 -.113E-03
   -.326E+02 0.437E+02 0.344E+03   0.398E+02 -.562E+02 -.328E+03   -.713E+01 0.123E+02 -.157E+02   0.457E-04 -.135E-03 0.507E-03
   -.672E+02 -.107E+03 -.490E+03   0.768E+02 0.131E+03 0.484E+03   -.961E+01 -.240E+02 0.592E+01   -.177E-03 -.362E-03 0.403E-03
   0.524E-02 0.701E+02 0.696E+03   0.417E+00 -.869E+02 -.699E+03   -.352E+00 0.168E+02 0.354E+01   0.216E-03 -.895E-04 0.480E-03
   0.104E+02 0.636E+02 -.128E+03   -.148E+02 -.795E+02 0.114E+03   0.549E+01 0.156E+02 0.124E+02   -.261E-03 -.144E-03 0.156E-03
   0.549E+01 -.823E+02 0.642E+03   -.830E+01 0.102E+03 -.637E+03   0.275E+01 -.197E+02 -.501E+01   0.645E-04 -.276E-03 0.650E-03
   -.893E+01 -.146E+03 -.322E+03   0.191E+01 0.167E+03 0.336E+03   0.697E+01 -.213E+02 -.135E+02   0.420E-03 -.153E-03 -.128E-03
   -.313E+02 0.591E+02 0.146E+03   0.364E+02 -.742E+02 -.134E+03   -.525E+01 0.152E+02 -.119E+02   0.335E-04 -.724E-04 0.221E-03
   0.124E+02 0.209E+03 -.906E+03   -.187E+02 -.231E+03 0.922E+03   0.635E+01 0.221E+02 -.162E+02   0.292E-03 0.802E-04 0.684E-03
   -.150E+02 -.616E+02 0.290E+03   0.184E+02 0.779E+02 -.299E+03   -.336E+01 -.163E+02 0.892E+01   0.856E-04 -.119E-03 0.217E-03
   0.749E+02 0.127E+03 -.990E+03   -.873E+02 -.130E+03 0.102E+04   0.124E+02 0.274E+01 -.288E+02   0.168E-03 0.637E-04 0.680E-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   -.581E-05 -.392E-03 0.547E-03
   0.445E+02 -.583E+02 -.111E+03   -.556E+02 0.705E+02 0.127E+03   0.109E+02 -.121E+02 -.155E+02   0.286E-03 0.137E-03 -.296E-03
   0.623E+02 0.447E+02 0.563E+03   -.782E+02 -.567E+02 -.577E+03   0.159E+02 0.120E+02 0.139E+02   0.123E-03 0.183E-03 0.726E-03
   -.112E+02 0.728E+01 -.490E+03   0.124E+02 -.227E+02 0.480E+03   -.115E+01 0.155E+02 0.101E+02   0.185E-04 0.138E-03 0.272E-03
   -.549E+02 0.820E+02 0.856E+03   0.506E+02 -.111E+03 -.839E+03   0.438E+01 0.289E+02 -.167E+02   0.211E-03 0.471E-03 0.206E-03
   -.613E+02 -.367E+02 0.802E+02   0.764E+02 0.487E+02 -.931E+02   -.151E+02 -.119E+02 0.128E+02   0.121E-03 0.196E-03 0.477E-04
   -.507E+02 0.348E+02 0.358E+03   0.613E+02 -.466E+02 -.345E+03   -.106E+02 0.117E+02 -.134E+02   0.679E-04 0.545E-04 0.515E-03
   -.102E+03 0.584E+02 -.648E+03   0.119E+03 -.665E+02 0.656E+03   -.169E+02 0.808E+01 -.819E+01   -.175E-03 0.152E-03 0.223E-03
   0.449E+01 0.491E+02 0.701E+03   -.456E+01 -.641E+02 -.705E+03   0.144E+00 0.150E+02 0.375E+01   0.195E-03 0.300E-03 0.424E-03
   0.475E+02 0.621E+02 -.185E+03   -.620E+02 -.756E+02 0.170E+03   0.135E+02 0.139E+02 0.172E+02   -.831E-04 0.217E-03 -.289E-03
   0.117E+01 -.921E+02 0.655E+03   -.334E+01 0.113E+03 -.651E+03   0.209E+01 -.205E+02 -.402E+01   0.775E-04 0.199E-04 0.516E-03
   0.234E+02 0.152E+02 -.388E+03   -.334E+02 -.893E+01 0.400E+03   0.996E+01 -.627E+01 -.122E+02   0.271E-03 0.137E-03 -.833E-04
   -.363E+02 0.227E+02 0.126E+03   0.460E+02 -.301E+02 -.112E+03   -.973E+01 0.742E+01 -.145E+02   0.812E-05 0.129E-03 0.194E-03
   0.427E+02 -.113E+03 -.641E+03   -.596E+02 0.114E+03 0.623E+03   0.169E+02 -.165E+00 0.186E+02   0.487E-03 -.216E-04 0.952E-03
   -.235E+02 -.528E+02 0.301E+03   0.292E+02 0.659E+02 -.313E+03   -.567E+01 -.131E+02 0.112E+02   0.662E-04 0.117E-03 0.313E-03
   0.588E+02 -.145E+03 -.796E+03   -.384E+02 0.136E+03 0.791E+03   -.204E+02 0.902E+01 0.562E+01   -.165E-03 -.275E-04 0.955E-03
   0.343E+02 0.108E+03 -.913E+03   -.385E+02 -.111E+03 0.927E+03   0.423E+01 0.305E+01 -.140E+02   0.337E-03 -.268E-03 0.111E-02
   -.549E+01 -.520E+01 -.492E+03   -.146E+02 0.296E+02 0.484E+03   0.201E+02 -.244E+02 0.781E+01   0.488E-03 -.326E-03 0.511E-03
   -.938E+02 -.169E+03 -.940E+03   0.125E+03 0.163E+03 0.965E+03   -.307E+02 0.528E+01 -.243E+02   -.960E-04 -.131E-05 0.594E-03
   -.932E+02 0.107E+02 -.920E+03   0.115E+03 0.205E+02 0.931E+03   -.215E+02 -.312E+02 -.104E+02   -.463E-03 -.958E-04 0.143E-02
   0.959E+02 -.161E+03 -.707E+03   -.108E+03 0.187E+03 0.684E+03   0.117E+02 -.268E+02 0.231E+02   -.167E-03 -.532E-04 0.627E-03
   -.106E+03 0.649E+02 -.921E+03   0.919E+02 -.867E+02 0.947E+03   0.139E+02 0.218E+02 -.269E+02   0.329E-03 -.503E-03 0.658E-03
   0.168E+03 -.956E+02 -.874E+03   -.202E+03 0.937E+02 0.863E+03   0.345E+02 0.176E+01 0.105E+02   -.103E-03 -.521E-03 0.579E-03
   -.121E+02 -.495E+02 0.133E+03   0.143E+02 0.564E+02 -.133E+03   -.212E+01 -.687E+01 -.535E+00   0.186E-04 0.237E-04 0.352E-05
   -.437E+02 -.177E+02 0.210E+03   0.475E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.707E+01   0.286E-04 -.194E-04 -.148E-03
   -.197E+02 -.467E+02 0.140E+03   0.228E+02 0.532E+02 -.140E+03   -.307E+01 -.656E+01 0.128E+00   0.120E-03 0.229E-03 0.634E-04
   -.431E+02 -.137E+02 0.210E+03   0.469E+02 0.156E+02 -.218E+03   -.373E+01 -.196E+01 0.720E+01   -.651E-04 0.649E-04 0.347E-04
   -.144E+02 -.492E+02 0.135E+03   0.167E+02 0.560E+02 -.134E+03   -.229E+01 -.675E+01 -.478E+00   0.198E-04 0.177E-04 0.303E-04
   -.409E+02 -.152E+02 0.212E+03   0.442E+02 0.173E+02 -.219E+03   -.327E+01 -.211E+01 0.739E+01   0.597E-04 -.367E-04 -.962E-04
   -.169E+02 -.485E+02 0.136E+03   0.195E+02 0.552E+02 -.135E+03   -.259E+01 -.670E+01 -.328E+00   -.184E-04 -.459E-04 0.784E-04
   -.418E+02 -.148E+02 0.211E+03   0.451E+02 0.168E+02 -.219E+03   -.338E+01 -.199E+01 0.737E+01   0.753E-04 0.915E-04 -.687E-04
   -.319E+02 0.430E+02 -.302E+02   0.374E+02 -.464E+02 0.258E+02   -.549E+01 0.351E+01 0.430E+01   0.124E-03 -.812E-04 -.219E-04
   0.472E+02 0.539E+02 -.952E+02   -.531E+02 -.585E+02 0.920E+02   0.590E+01 0.460E+01 0.328E+01   0.341E-04 0.101E-03 0.106E-03
   0.503E+02 -.753E+02 -.148E+03   -.555E+02 0.817E+02 0.148E+03   0.527E+01 -.636E+01 0.266E+00   0.380E-04 -.187E-04 0.910E-04
   -.249E+02 0.760E+02 -.160E+03   0.274E+02 -.837E+02 0.160E+03   -.245E+01 0.776E+01 -.365E+00   -.808E-04 0.795E-04 0.196E-03
   0.309E+02 0.434E+00 -.196E+03   -.353E+02 -.350E+01 0.203E+03   0.429E+01 0.306E+01 -.638E+01   0.234E-04 -.486E-05 0.735E-04
   -.875E+02 -.339E+02 -.143E+03   0.953E+02 0.374E+02 0.142E+03   -.757E+01 -.356E+01 0.106E+01   -.100E-03 -.166E-03 0.134E-03
   -.239E+02 -.394E+02 -.191E+03   0.284E+02 0.415E+02 0.198E+03   -.425E+01 -.220E+01 -.717E+01   0.264E-04 -.999E-04 -.632E-05
   0.521E+02 -.653E+02 -.196E+03   -.544E+02 0.682E+02 0.202E+03   0.224E+01 -.303E+01 -.667E+01   -.530E-04 -.966E-05 0.214E-03
 -----------------------------------------------------------------------------------------------
   -.106E+03 -.772E+02 0.641E+02   0.746E-12 -.142E-12 0.281E-11   0.106E+03 0.773E+02 -.641E+02   0.190E-02 -.195E-02 0.301E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.21358      1.26639      9.04507         0.001361      0.100757      0.140565
      3.60745      1.20693      7.19747        -0.073734     -0.055256     -0.000362
      2.94254      0.86362     14.26236        -0.027025     -0.011400      0.039533
      0.94443      3.87244      3.50819        -0.011886     -0.033626      0.045295
      0.87618      3.72096     10.83849        -0.195236      0.390675     -0.646877
      3.39064      3.61268      5.35788        -0.005627      0.015231     -0.009632
      3.33358      3.37173     12.57449         0.155907     -0.051150     -0.243467
      1.22142      6.14950      8.95038        -0.103354     -0.209536      0.262883
      3.66488      6.08197      7.18600        -0.018085      0.003657      0.112957
      3.13493      5.77841     14.39333         0.027971      0.046966      0.199430
      1.07195      8.73013      3.43572         0.003637     -0.002944      0.043302
      0.82611      8.53496     10.86184         0.294419     -0.142661      0.027593
      3.47007      8.49364      5.35472        -0.006305     -0.040444     -0.012580
      3.33858      8.18961     12.62858        -0.024997      0.083045     -0.074069
      6.05402      1.68671      9.06180         0.028649     -0.035634     -0.139788
      8.43817      0.96283      7.22206         0.074603     -0.018561     -0.032962
      7.88239      1.22072     14.48052        -0.028237      0.001959      0.016258
      5.77992      3.59475      3.48153         0.051637     -0.013010      0.056757
      5.81259      4.13731     10.80144        -0.186785      0.832652     -0.087096
      8.21829      3.38571      5.37797         0.023874      0.040958     -0.011748
      8.13870      3.44976     12.56308        -0.079073      0.016601     -0.034348
      6.12592      6.61369      9.02469        -0.057804     -0.069536      0.186202
      8.50051      5.89070      7.14882         0.055806      0.030535      0.094063
      7.91492      6.43420     15.32393         0.008629      0.021205     -0.030797
      5.85112      8.47203      3.45956         0.038582     -0.000968      0.073626
      5.71534      9.01134     10.85393         0.399699     -0.671960      0.625301
      8.31669      8.28469      5.30648        -0.000927      0.007255     -0.036202
      8.15527      8.34279     12.78588        -0.054198     -0.019798     -0.014703
      9.38492      3.79036     15.25329        -0.033285      0.079809      0.030541
      5.23489      2.22129     15.27650         0.002349      0.007222      0.070471
      5.65250      4.99818     16.78895        -0.036653      0.174854      0.469337
      0.66226      0.16681      2.42295        -0.010062     -0.012253     -0.009169
      0.75887      0.29854     10.27441        -0.106676      0.005617     -0.084149
      2.90234      2.36454      6.28998         0.001438      0.024742      0.000424
      2.93962      1.80170     12.91638         0.046374      0.092115      0.036484
      1.46938      2.63659      2.52250         0.009699      0.029851     -0.016100
      1.48663      2.71351      9.72389        -0.036424     -0.189925     -0.143206
      4.03951      4.78911      6.27773         0.020156     -0.091618     -0.041741
      3.42951      4.26802     13.93701         0.004792     -0.097438      0.001280
      4.49760      3.02877      4.31449         0.040981     -0.021063     -0.024198
      4.33448      3.67200     11.26242        -0.485621     -0.697867      1.296005
      2.13493      4.26225      4.55615        -0.053184      0.021665     -0.014420
      1.90403      3.95886     12.02968         0.015002      0.031749      0.078845
      2.56977      0.70314      8.34894         0.041397     -0.007197     -0.050677
      1.46180      0.69739     14.92290        -0.061775      0.025757     -0.004517
      0.10127      1.42851      7.87645        -0.049225      0.019109     -0.061085
      8.74004      2.26153     15.43012        -0.041402     -0.004824      0.044322
      0.45962      5.08884      2.57202        -0.005395     -0.001423     -0.000663
      0.65559      5.15467     10.10537        -0.255033      0.167675     -0.442913
      2.96912      7.25033      6.28584        -0.016974      0.065547     -0.043090
      3.67332      6.70492     13.17105         0.017066      0.007954     -0.121760
      1.58035      7.44972      2.50044         0.007174     -0.013135     -0.012610
      1.36834      7.60243      9.65692        -0.027966      0.111794      0.009488
      4.07443      9.68731      6.28742         0.020293     -0.047490     -0.013120
      3.64490      9.19880     13.86472         0.037404     -0.037103      0.028802
      4.60886      7.90561      4.34981         0.029835      0.003065     -0.009570
      4.25067      8.49844     11.33230         0.286232      0.130201     -0.291067
      2.24022      9.12930      4.50392        -0.038466      0.024228     -0.010052
      1.78916      8.42626     12.17599        -0.012506     -0.002218     -0.017120
      2.66471      5.64461      8.39878         0.064891      0.023648     -0.095075
      0.24468      6.27738      7.66230        -0.021808      0.060388     -0.099766
      8.98316      5.26793     15.91027        -0.133096      0.006810      0.007458
      5.40179      9.64412      2.45033         0.005177     -0.013882     -0.018621
      5.57307      0.80063     10.34514         0.083729     -0.047207      0.217797
      7.93010      1.91788      6.01076        -0.028539      0.039716      0.005159
      7.61172      1.97185     13.04399        -0.020997      0.041063      0.006802
      6.30340      2.32626      2.53849        -0.015397      0.014200     -0.013083
      6.38445      3.18246      9.61212         0.079839     -0.083195      0.147390
      8.53081      4.35370      6.64493        -0.009664     -0.105649     -0.069797
      8.96138      4.18730     13.73156        -0.006835      0.025310     -0.075361
      9.46665      3.22759      4.35691         0.070562     -0.026752     -0.035264
      9.18737      3.20005     11.41404         1.090122     -0.348808     -1.709548
      6.94432      3.96806      4.55966        -0.061953      0.015683     -0.021147
      6.85491      4.26404     12.05046        -0.055385      0.000340     -0.056885
      7.35881      0.96868      8.43178        -0.073524      0.020454      0.043287
      6.46525      1.07572     15.31105        -0.025670      0.057370     -0.046776
      4.91743      1.83061      7.91856         0.049158      0.007411      0.045803
      3.80110      1.48945     15.51350        -0.037984     -0.021803     -0.038874
      5.36508      4.78358      2.47861        -0.008101      0.008550     -0.036992
      5.69316      5.66081     10.26478        -0.202857      0.086109     -0.383499
      8.01512      6.79763      5.89224        -0.031661      0.054346     -0.031903
      8.07983      7.00595     13.76146        -0.000792      0.029069     -0.066348
      6.34351      7.18914      2.52059         0.007938      0.008684     -0.015802
      6.28342      8.11344      9.62901        -0.015626      0.103743     -0.099640
      8.63301      9.22321      6.59846         0.008507     -0.044214     -0.015506
      8.56000      9.54702     13.94522         0.094525     -0.024254     -0.024132
      9.56397      8.15141      4.28599         0.079128     -0.024038     -0.022733
      9.09184      8.09275     11.38789        -0.973045      0.350902      2.130845
      7.04670      8.88143      4.49138        -0.078356      0.044688     -0.039645
      6.72068      8.83800     12.16588        -0.045934      0.008579     -0.058143
      7.52852      6.07982      8.43060        -0.003420     -0.013485     -0.046954
      6.44037      5.77111     15.51965         0.025192      0.046540      0.082356
      5.03364      6.65883      7.83177        -0.020669      0.018287     -0.086441
      3.99280      5.85954     15.80153         0.004302      0.081884      0.007841
      5.33366      3.44844     16.31134         0.039535     -0.089560     -0.102677
      5.24889      2.68928     13.68488         0.009568      0.003704      0.015628
      8.16552      7.65956     16.38981         0.014921     -0.015167      0.028258
      1.16965      3.60424     15.76505         0.027352     -0.004946      0.007301
      1.65092      6.34739     14.73015        -0.227060      0.080685     -0.128939
      6.84579      4.76304     17.94978         0.067704      0.016396     -0.029215
      4.56056      5.64152     17.96163         0.174479     -0.164557     -0.576255
      0.96997      1.11061      2.51920         0.001906     -0.015687     -0.006582
      1.91101      2.92067      1.70578         0.005962     -0.015893      0.006123
      0.89969      5.98315      2.57297         0.006755      0.002173     -0.001219
      2.01151      7.69841      1.66639        -0.001933     -0.012206      0.023484
      5.73694      0.83651      2.53741         0.005044     -0.010985     -0.021647
      6.67964      2.59178      1.68331         0.002898     -0.010828      0.008155
      5.73957      5.70577      2.54378         0.014001      0.012275     -0.002171
      6.73312      7.44186      1.66745         0.008581     -0.018782      0.017336
      5.95107      2.23453     13.16657         0.003225      0.054614     -0.039312
      0.77051      0.14725     14.50661         0.008166     -0.000461     -0.004242
      7.53253      8.39536     16.33200         0.052741      0.026222      0.048204
      1.44353      2.66415     15.79492         0.058354      0.004858      0.018000
      1.16771      5.96972     15.48550        -0.093204     -0.004913      0.075643
      7.70453      5.18134     17.80290         0.259495     -0.040187     -0.082367
      5.04848      5.88354     18.75598         0.262075     -0.104839      0.438489
      3.67722      6.26353     16.65333        -0.093366     -0.106817     -0.382707
 -----------------------------------------------------------------------------------
    total drift:                                0.067146      0.065391      0.026113


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -846.2577290362 eV

  energy  without entropy=     -846.2696401904  energy(sigma->0) =     -846.26169942
 


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




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



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   0.985   0.502   2.118
    4        0.627   0.982   0.503   2.113
    5        0.625   0.999   0.533   2.156
    6        0.619   0.975   0.509   2.103
    7        0.605   0.926   0.472   2.004
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.630   0.995   0.511   2.136
   11        0.627   0.983   0.505   2.115
   12        0.620   0.982   0.516   2.117
   13        0.619   0.975   0.508   2.102
   14        0.625   0.993   0.523   2.142
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.619   0.948   0.474   2.040
   18        0.629   0.982   0.501   2.112
   19        0.622   0.986   0.518   2.126
   20        0.617   0.981   0.519   2.118
   21        0.636   1.031   0.557   2.225
   22        0.619   0.988   0.526   2.134
   23        0.621   0.989   0.524   2.133
   24        0.618   0.935   0.459   2.012
   25        0.629   0.983   0.500   2.112
   26        0.615   0.966   0.502   2.084
   27        0.617   0.981   0.518   2.116
   28        0.597   0.881   0.423   1.901
   29        0.624   0.960   0.478   2.061
   30        0.622   0.965   0.487   2.074
   31        0.597   0.887   0.430   1.914
   32        1.239   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        1.237   2.976   0.006   4.218
   36        1.238   2.972   0.010   4.220
   37        1.234   3.000   0.006   4.239
   38        1.233   2.996   0.005   4.233
   39        1.237   3.006   0.006   4.250
   40        1.235   2.990   0.006   4.230
   41        1.234   2.976   0.005   4.215
   42        1.234   2.991   0.005   4.230
   43        1.237   3.010   0.006   4.253
   44        1.235   2.991   0.006   4.232
   45        1.239   2.971   0.010   4.220
   46        1.230   3.005   0.005   4.240
   47        1.236   2.963   0.006   4.205
   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   2.994   0.006   4.237
   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   2.988   0.007   4.235
   56        1.235   2.991   0.006   4.231
   57        1.232   3.003   0.005   4.241
   58        1.234   2.992   0.005   4.231
   59        1.233   2.993   0.005   4.232
   60        1.236   2.989   0.006   4.230
   61        1.233   3.001   0.005   4.239
   62        1.240   2.951   0.006   4.196
   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   2.989   0.007   4.238
   67        1.238   2.973   0.010   4.221
   68        1.236   2.988   0.006   4.230
   69        1.233   3.001   0.005   4.239
   70        1.241   2.998   0.007   4.246
   71        1.230   3.006   0.005   4.240
   72        1.233   3.021   0.006   4.260
   73        1.232   2.996   0.005   4.233
   74        1.238   2.997   0.006   4.240
   75        1.232   3.004   0.005   4.241
   76        1.240   2.951   0.006   4.197
   77        1.231   3.005   0.005   4.241
   78        1.243   2.973   0.007   4.223
   79        1.239   2.973   0.009   4.221
   80        1.234   3.001   0.006   4.241
   81        1.235   2.994   0.006   4.235
   82        1.228   2.963   0.004   4.196
   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   2.948   0.005   4.185
   87        1.229   3.009   0.004   4.242
   88        1.239   2.950   0.005   4.194
   89        1.233   2.995   0.005   4.233
   90        1.229   2.980   0.004   4.214
   91        1.231   3.007   0.005   4.244
   92        1.239   2.967   0.006   4.213
   93        1.231   3.007   0.005   4.242
   94        1.237   2.991   0.009   4.237
   95        1.227   2.997   0.004   4.228
   96        1.245   2.979   0.010   4.235
   97        1.245   2.952   0.011   4.207
   98        1.245   2.958   0.011   4.215
   99        1.243   2.967   0.011   4.221
  100        1.244   2.954   0.011   4.208
  101        1.248   2.942   0.011   4.201
  102        0.138   0.006   0.000   0.145
  103        0.153   0.006   0.000   0.159
  104        0.138   0.006   0.000   0.145
  105        0.153   0.006   0.000   0.159
  106        0.138   0.006   0.000   0.145
  107        0.153   0.006   0.000   0.159
  108        0.138   0.006   0.000   0.145
  109        0.153   0.006   0.000   0.159
  110        0.147   0.006   0.000   0.154
  111        0.148   0.006   0.000   0.154
  112        0.153   0.006   0.000   0.159
  113        0.148   0.006   0.000   0.154
  114        0.151   0.006   0.000   0.157
  115        0.155   0.006   0.000   0.162
  116        0.157   0.006   0.000   0.164
  117        0.140   0.006   0.000   0.146
--------------------------------------------------
tot         108.10  239.24   16.06  363.40
 

 total amount of memory used by VASP MPI-rank0   426127. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12061. 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):     1064.137
                            User time (sec):      881.169
                          System time (sec):      182.968
                         Elapsed time (sec):     1064.287
  
                   Maximum memory used (kb):      949468.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       281297
                          Major page faults:            0
                 Voluntary context switches:        21598