iterations/neb0_image06_iter72_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  22:58:33
 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  78 1.64  35 1.64
   4  0.097  0.397  0.150-  48 1.61  71 1.62  42 1.63  36 1.67
   5  0.090  0.382  0.463-  43 1.59  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  0.615-  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  0.342  0.840  0.539-  51 1.62  57 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 2.12
  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 1.62  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  0.664  0.110  0.653-  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  0.409  0.601  0.674- 117 1.00  10 1.65  31 2.12
  95  0.548  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  0.702  0.488  0.766- 115 0.97  31 1.68
 101  0.468  0.579  0.767- 116 0.97  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  0.861  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  0.790  0.532  0.760- 100 0.97
 116  0.518  0.604  0.801- 101 0.97
 117  0.378  0.643  0.711-  94 1.00
 
  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
     0.301961640  0.088623060  0.608837410
     0.096921040  0.397404880  0.149745330
     0.089916880  0.381858980  0.462636230
     0.347960300  0.370746880  0.228698520
     0.341878380  0.345917070  0.536757150
     0.125347140  0.631085870  0.382042970
     0.376103820  0.624155860  0.306731090
     0.321819940  0.593076300  0.614520840
     0.110007700  0.895919560  0.146652340
     0.084778990  0.875891090  0.463632970
     0.356111730  0.871650610  0.228563860
     0.342481330  0.840421290  0.539108350
     0.621287120  0.173096820  0.386798770
     0.865957960  0.098809740  0.308270210
     0.808919170  0.125225480  0.618099140
     0.593157620  0.368907190  0.148607390
     0.596510680  0.424586610  0.461054590
     0.843393330  0.347455170  0.229556220
     0.835137640  0.353947890  0.536269560
     0.628665820  0.678722650  0.385214770
     0.872355410  0.604526520  0.305144270
     0.812183560  0.660109670  0.654090860
     0.600464210  0.869432800  0.147669780
     0.586530870  0.924778820  0.463295060
     0.853490920  0.850206790  0.226504610
     0.836830420  0.856017320  0.545794320
     0.963070750  0.388963160  0.651124230
     0.537358130  0.227999310  0.652125490
     0.579932130  0.512992980  0.716616120
     0.067963660  0.017118220  0.103422470
     0.077878230  0.030636940  0.438558770
     0.297849850  0.242658180  0.268484810
     0.301640040  0.184857000  0.551351690
     0.150793550  0.270577460  0.107671660
     0.152563290  0.278471070  0.415059810
     0.414549870  0.491477590  0.267962230
     0.352014880  0.438180760  0.594838560
     0.461561620  0.310824300  0.184162140
     0.444820840  0.376834910  0.480731430
     0.219094880  0.437408230  0.194477140
     0.195407000  0.406308040  0.513456930
     0.263719420  0.072158670  0.356370560
     0.150054940  0.071599830  0.637023520
     0.010392970  0.146599630  0.336202620
     0.897125690  0.231994100  0.658580440
     0.047168040  0.522236800  0.109785680
     0.067279450  0.528992750  0.431343270
     0.304702730  0.744057370  0.268308350
     0.376989690  0.688075160  0.562219220
     0.162181720  0.764518770  0.106730200
     0.140424710  0.780191060  0.412201340
     0.418134260  0.994148900  0.268375910
     0.374127230  0.944197860  0.591774720
     0.472979340  0.811304180  0.185669740
     0.436220550  0.872142610  0.483714140
     0.229900540  0.936883940  0.192247800
     0.183628150  0.864738360  0.519713470
     0.273463250  0.579271410  0.358498040
     0.025109600  0.644209200  0.327061960
     0.921980840  0.540668530  0.679097300
     0.554352810  0.989716900  0.104591160
     0.571930130  0.082164120  0.441577700
     0.813818180  0.196820070  0.256566700
     0.781239890  0.202214180  0.556722350
     0.646879780  0.238729830  0.108354280
     0.655196980  0.326596900  0.410288960
     0.875465000  0.446794050  0.283635980
     0.919740300  0.429632170  0.586133780
     0.971504110  0.331227680  0.185972760
     0.942843530  0.328401110  0.487203130
     0.712653070  0.407217350  0.194626860
     0.703480530  0.437583930  0.514369860
     0.755190000  0.099409530  0.359906590
     0.663505740  0.110281070  0.653498920
     0.504645980  0.187864810  0.338000330
     0.390244780  0.152719740  0.662165030
     0.550585220  0.490909950  0.105798450
     0.584254040  0.580934560  0.438147600
     0.822542890  0.697598710  0.251507750
     0.829193470  0.718984330  0.587464140
     0.650995670  0.737777510  0.107590430
     0.644828700  0.832632490  0.411010140
     0.885953380  0.946521790  0.281652410
     0.878419870  0.979764110  0.595233980
     0.981491860  0.836529810  0.182945380
     0.933039520  0.830509240  0.486086910
     0.723159970  0.911446640  0.191712540
     0.689771650  0.907031260  0.519316640
     0.772605710  0.623934630  0.359856240
     0.661095170  0.591843730  0.662422190
     0.516571310  0.683355240  0.334295690
     0.409484550  0.601219230  0.674456360
     0.547544210  0.353743000  0.696256890
     0.538839810  0.275854740  0.584190280
     0.837867470  0.786006090  0.699544940
     0.120020320  0.369747190  0.672901950
     0.169395640  0.651292440  0.628691800
     0.702000120  0.488288950  0.765964870
     0.468194240  0.579434430  0.766630150
     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
     0.610805440  0.229208090  0.561982100
     0.079257180  0.015140200  0.619200520
     0.772746640  0.861379950  0.697043260
     0.148059080  0.273281430  0.674200060
     0.119706490  0.612645980  0.660932330
     0.790041260  0.531678680  0.760291710
     0.517834960  0.604004130  0.800818800
     0.377521010  0.643338680  0.710945310

  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
   0.30196164  0.08862306  0.60883741
   0.09692104  0.39740488  0.14974533
   0.08991688  0.38185898  0.46263623
   0.34796030  0.37074688  0.22869852
   0.34187838  0.34591707  0.53675715
   0.12534714  0.63108587  0.38204297
   0.37610382  0.62415586  0.30673109
   0.32181994  0.59307630  0.61452084
   0.11000770  0.89591956  0.14665234
   0.08477899  0.87589109  0.46363297
   0.35611173  0.87165061  0.22856386
   0.34248133  0.84042129  0.53910835
   0.62128712  0.17309682  0.38679877
   0.86595796  0.09880974  0.30827021
   0.80891917  0.12522548  0.61809914
   0.59315762  0.36890719  0.14860739
   0.59651068  0.42458661  0.46105459
   0.84339333  0.34745517  0.22955622
   0.83513764  0.35394789  0.53626956
   0.62866582  0.67872265  0.38521477
   0.87235541  0.60452652  0.30514427
   0.81218356  0.66010967  0.65409086
   0.60046421  0.86943280  0.14766978
   0.58653087  0.92477882  0.46329506
   0.85349092  0.85020679  0.22650461
   0.83683042  0.85601732  0.54579432
   0.96307075  0.38896316  0.65112423
   0.53735813  0.22799931  0.65212549
   0.57993213  0.51299298  0.71661612
   0.06796366  0.01711822  0.10342247
   0.07787823  0.03063694  0.43855877
   0.29784985  0.24265818  0.26848481
   0.30164004  0.18485700  0.55135169
   0.15079355  0.27057746  0.10767166
   0.15256329  0.27847107  0.41505981
   0.41454987  0.49147759  0.26796223
   0.35201488  0.43818076  0.59483856
   0.46156162  0.31082430  0.18416214
   0.44482084  0.37683491  0.48073143
   0.21909488  0.43740823  0.19447714
   0.19540700  0.40630804  0.51345693
   0.26371942  0.07215867  0.35637056
   0.15005494  0.07159983  0.63702352
   0.01039297  0.14659963  0.33620262
   0.89712569  0.23199410  0.65858044
   0.04716804  0.52223680  0.10978568
   0.06727945  0.52899275  0.43134327
   0.30470273  0.74405737  0.26830835
   0.37698969  0.68807516  0.56221922
   0.16218172  0.76451877  0.10673020
   0.14042471  0.78019106  0.41220134
   0.41813426  0.99414890  0.26837591
   0.37412723  0.94419786  0.59177472
   0.47297934  0.81130418  0.18566974
   0.43622055  0.87214261  0.48371414
   0.22990054  0.93688394  0.19224780
   0.18362815  0.86473836  0.51971347
   0.27346325  0.57927141  0.35849804
   0.02510960  0.64420920  0.32706196
   0.92198084  0.54066853  0.67909730
   0.55435281  0.98971690  0.10459116
   0.57193013  0.08216412  0.44157770
   0.81381818  0.19682007  0.25656670
   0.78123989  0.20221418  0.55672235
   0.64687978  0.23872983  0.10835428
   0.65519698  0.32659690  0.41028896
   0.87546500  0.44679405  0.28363598
   0.91974030  0.42963217  0.58613378
   0.97150411  0.33122768  0.18597276
   0.94284353  0.32840111  0.48720313
   0.71265307  0.40721735  0.19462686
   0.70348053  0.43758393  0.51436986
   0.75519000  0.09940953  0.35990659
   0.66350574  0.11028107  0.65349892
   0.50464598  0.18786481  0.33800033
   0.39024478  0.15271974  0.66216503
   0.55058522  0.49090995  0.10579845
   0.58425404  0.58093456  0.43814760
   0.82254289  0.69759871  0.25150775
   0.82919347  0.71898433  0.58746414
   0.65099567  0.73777751  0.10759043
   0.64482870  0.83263249  0.41101014
   0.88595338  0.94652179  0.28165241
   0.87841987  0.97976411  0.59523398
   0.98149186  0.83652981  0.18294538
   0.93303952  0.83050924  0.48608691
   0.72315997  0.91144664  0.19171254
   0.68977165  0.90703126  0.51931664
   0.77260571  0.62393463  0.35985624
   0.66109517  0.59184373  0.66242219
   0.51657131  0.68335524  0.33429569
   0.40948455  0.60121923  0.67445636
   0.54754421  0.35374300  0.69625689
   0.53883981  0.27585474  0.58419028
   0.83786747  0.78600609  0.69954494
   0.12002032  0.36974719  0.67290195
   0.16939564  0.65129244  0.62869180
   0.70200012  0.48828895  0.76596487
   0.46819424  0.57943443  0.76663015
   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
   0.61080544  0.22920809  0.56198210
   0.07925718  0.01514020  0.61920052
   0.77274664  0.86137995  0.69704326
   0.14805908  0.27328143  0.67420006
   0.11970649  0.61264598  0.66093233
   0.79004126  0.53167868  0.76029171
   0.51783496  0.60400413  0.80081880
   0.37752101  0.64333868  0.71094531
 
 position of ions in cartesian coordinates  (Angst):
   1.21357544  1.26638557  9.04507208
   3.60745426  1.20693109  7.19746544
   2.94241085  0.86357146 14.26364801
   0.94442963  3.87244032  3.50818567
   0.87617885  3.72095610 10.83849355
   3.39063651  3.61267624  5.35787574
   3.33137234  3.37072662 12.57497475
   1.22142264  6.14950266  8.95038045
   3.66487598  6.08197443  7.18599782
   3.13591648  5.77912525 14.39679759
   1.07195023  8.73012689  3.43572409
   0.82611361  8.53496307 10.86184486
   3.47006665  8.49364247  5.35472097
   3.33724767  8.18933398 12.63005791
   6.05402051  1.68671081  9.06179781
   8.43817147  0.96283373  7.22205583
   7.88236725  1.22023715 14.48062886
   5.77991766  3.59474971  3.48152638
   5.81259095  4.13730780 10.80143940
   8.21829449  3.38571436  5.37796966
   8.13784841  3.44898150 12.56355165
   6.12592092  6.61369069  9.02468836
   8.50051027  5.89069986  7.14882231
   7.91417651  6.43231986 15.32383136
   5.85111541  8.47203142  3.45956035
   5.71534449  9.01134075 10.85392841
   8.31668864  8.28468703  5.30647752
   8.15434340  8.34130669 12.78669467
   9.38446957  3.79018150 15.25433010
   5.23618957  2.22169824 15.27778730
   5.65104425  4.99876775 16.78865314
   0.66225965  0.16680541  2.42294853
   0.75887039  0.29853615 10.27441452
   2.90234425  2.36453896  6.28997621
   2.93927707  1.80130576 12.91689096
   1.46938061  2.63659336  2.52249720
   1.48662552  2.71351122  9.72388841
   4.03950659  4.78911491  6.27773338
   3.43014564  4.26977354 13.93568744
   4.49760412  3.02877144  4.31449168
   4.33447661  3.67199995 11.26242211
   2.13493062  4.26224576  4.55614820
   1.90410834  3.95919556 12.02910465
   2.56976642  0.70313717  8.34893544
   1.46218335  0.69769166 14.92398318
   0.10127243  1.42851371  7.87644740
   8.74187980  2.26062475 15.42901180
   0.45962048  5.08884249  2.57202378
   0.65559249  5.15467463 10.10537210
   2.96912091  7.25033311  6.28584217
   3.67350818  6.70482454 13.17149198
   1.58035058  7.44971554  2.50044097
   1.36834331  7.60243135  9.65692109
   4.07443403  9.68730501  6.28742494
   3.64561545  9.20056609 13.86390877
   4.60886204  7.90560755  4.34981125
   4.25067263  8.49843668 11.33230008
   2.24022443  9.12929691  4.50391994
   1.78933145  8.42628730 12.17568087
   2.66471342  5.64460599  8.39877736
   0.24467598  6.27738059  7.66230294
   8.98407634  5.26844717 15.90967423
   5.40179117  9.64411818  2.45032823
   5.57307020  0.80063348 10.34514105
   7.93010477  1.91787774  6.01076255
   7.61265148  1.97043968 13.04271306
   6.30340358  2.32625986  2.53848940
   6.38444904  3.18246470  9.61211846
   8.53081111  4.35370420  6.64493298
   8.96224380  4.18647335 13.73175464
   9.46664693  3.22758851  4.35691031
   9.18736907  3.20004550 11.41403902
   6.94431956  3.96805617  4.55965580
   6.85493940  4.26395784 12.05049248
   7.35881302  0.96867827  8.43177642
   6.46541225  1.07461404 15.30996358
   4.91743192  1.83061483  7.91856357
   3.80267001  1.48815002 15.51299043
   5.36507857  4.78358364  2.47861223
   5.69315833  5.66081225 10.26478177
   8.01512113  6.79762506  5.89224308
   8.07992651  7.00601339 13.76292188
   6.34351013  7.18914015  2.52059417
   6.28341720  8.11343742  9.62901404
   8.63301324  9.22321121  6.59846253
   8.55960431  9.54713501 13.94495121
   9.56397076  8.15141416  4.28598582
   9.09183566  8.09274780 11.38788858
   7.04670216  8.88142772  4.49138004
   6.72135568  8.83840285 12.16638406
   7.52851727  6.07981869  8.43059684
   6.44192289  5.76711470 15.51901509
   5.03363615  6.65883213  7.83177245
   3.99014849  5.85847257 15.80094778
   5.33544600  3.44698499 16.31168362
   5.25062754  2.68801686 13.68622294
   8.16444875  7.65909486 16.38871500
   1.16951640  3.60293494 15.76453156
   1.65064532  6.34640195 14.72879031
   6.84051381  4.75804378 17.94477987
   4.56223450  5.64619450 17.96036583
   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
   5.95188367  2.23347698 13.16593680
   0.77230732  0.14753095 14.50643164
   7.52989054  8.39356187 16.33010644
   1.44273505  2.66294170 15.79494326
   1.16645834  5.96981848 15.48411113
   7.69841485  5.18084720 17.81187089
   5.04594956  5.88560952 18.76132658
   3.67868553  6.26889797 16.65579922
 


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


 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) : 0.4239616E+04  (-0.2386334E+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  =     45983.14717489
  -Hartree energ DENC   =    -76089.99981286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.24769238
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =        -0.00343406
  eigenvalues    EBANDS =     -1926.83597187
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4239.61556488 eV

  energy without entropy =     4239.61899895  energy(sigma->0) =     4239.61670957


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




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



 eigenvalue-minimisations  :  3375
 total energy-change (2. order) :-0.4668106E+04  (-0.4571133E+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  =     45983.14717489
  -Hartree energ DENC   =    -76089.99981286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.24769238
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02591345
  eigenvalues    EBANDS =     -6594.97150036
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -428.49061609 eV

  energy without entropy =     -428.51652954  energy(sigma->0) =     -428.49925390


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5139889E+03  (-0.5117588E+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  =     45983.14717489
  -Hartree energ DENC   =    -76089.99981286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.24769238
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.09000000
  eigenvalues    EBANDS =     -7109.02449483
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -942.47952402 eV

  energy without entropy =     -942.56952402  energy(sigma->0) =     -942.50952402


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.1224649E+02  (-0.1220078E+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  =     45983.14717489
  -Hartree energ DENC   =    -76089.99981286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.24769238
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.09431386
  eigenvalues    EBANDS =     -7121.27529906
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -954.72601438 eV

  energy without entropy =     -954.82032824  energy(sigma->0) =     -954.75745234


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




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



 eigenvalue-minimisations  :  3174
 total energy-change (2. order) :-0.4009222E+00  (-0.4003931E+00)
 number of electron     560.0000181 magnetization 
 augmentation part       51.8970176 magnetization 

 Broyden mixing:
  rms(total) = 0.81146E+01    rms(broyden)= 0.81090E+01
  rms(prec ) = 0.84266E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45983.14717489
  -Hartree energ DENC   =    -76089.99981286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.24769238
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.09164596
  eigenvalues    EBANDS =     -7121.67355332
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.12693654 eV

  energy without entropy =     -955.21858250  energy(sigma->0) =     -955.15748520


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) : 0.1079544E+03  (-0.4699606E+02)
 number of electron     560.0000159 magnetization 
 augmentation part       42.2636114 magnetization 

 Broyden mixing:
  rms(total) = 0.37541E+01    rms(broyden)= 0.37517E+01
  rms(prec ) = 0.37878E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1330
  1.1330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45983.14717489
  -Hartree energ DENC   =    -77409.08641661
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1800.03244974
  PAW double counting   =     45844.82341244   -45448.17799333
  entropy T*S    EENTRO =         0.11875361
  eigenvalues    EBANDS =     -5754.74706744
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.17251571 eV

  energy without entropy =     -847.29126931  energy(sigma->0) =     -847.21210024


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




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



 eigenvalue-minimisations  :  3534
 total energy-change (2. order) : 0.5138810E+00  (-0.1497258E+01)
 number of electron     560.0000155 magnetization 
 augmentation part       41.5789070 magnetization 

 Broyden mixing:
  rms(total) = 0.14736E+01    rms(broyden)= 0.14734E+01
  rms(prec ) = 0.15018E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2856
  1.2524  1.3188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45983.14717489
  -Hartree energ DENC   =    -77626.57996806
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1811.15611612
  PAW double counting   =     65367.04998829   -64970.09822027
  entropy T*S    EENTRO =         0.01217706
  eigenvalues    EBANDS =     -5548.06307377
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.65863475 eV

  energy without entropy =     -846.67081181  energy(sigma->0) =     -846.66269377


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




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



 eigenvalue-minimisations  :  3156
 total energy-change (2. order) : 0.3409218E+00  (-0.1258167E+00)
 number of electron     560.0000155 magnetization 
 augmentation part       41.7779414 magnetization 

 Broyden mixing:
  rms(total) = 0.58692E+00    rms(broyden)= 0.58690E+00
  rms(prec ) = 0.60480E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5490
  1.0944  1.0944  2.4584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45983.14717489
  -Hartree energ DENC   =    -77730.02515952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1815.26422082
  PAW double counting   =     75756.99351851   -75360.05328107
  entropy T*S    EENTRO =         0.01160912
  eigenvalues    EBANDS =     -5448.37296674
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.31771299 eV

  energy without entropy =     -846.32932211  energy(sigma->0) =     -846.32158270


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




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



 eigenvalue-minimisations  :  3147
 total energy-change (2. order) : 0.6457255E-01  (-0.5431415E-01)
 number of electron     560.0000156 magnetization 
 augmentation part       41.7212235 magnetization 

 Broyden mixing:
  rms(total) = 0.10087E+00    rms(broyden)= 0.10080E+00
  rms(prec ) = 0.11239E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4336
  2.5024  1.2124  1.1027  0.9170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45983.14717489
  -Hartree energ DENC   =    -77854.79453615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.84287173
  PAW double counting   =     83155.81669852   -82759.42808288
  entropy T*S    EENTRO =         0.01263902
  eigenvalues    EBANDS =     -5328.56707657
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.25314045 eV

  energy without entropy =     -846.26577946  energy(sigma->0) =     -846.25735345


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




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



 eigenvalue-minimisations  :  3129
 total energy-change (2. order) : 0.4644614E-02  (-0.6646621E-02)
 number of electron     560.0000155 magnetization 
 augmentation part       41.6850682 magnetization 

 Broyden mixing:
  rms(total) = 0.70183E-01    rms(broyden)= 0.70166E-01
  rms(prec ) = 0.79978E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3987
  2.5696  1.4627  1.0356  0.9627  0.9627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45983.14717489
  -Hartree energ DENC   =    -77878.23923619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.43757882
  PAW double counting   =     82900.36705845   -82503.98407931
  entropy T*S    EENTRO =         0.01183932
  eigenvalues    EBANDS =     -5305.70600280
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.24849583 eV

  energy without entropy =     -846.26033516  energy(sigma->0) =     -846.25244227


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




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



 eigenvalue-minimisations  :  3129
 total energy-change (2. order) : 0.5993242E-02  (-0.1869116E-02)
 number of electron     560.0000155 magnetization 
 augmentation part       41.6884937 magnetization 

 Broyden mixing:
  rms(total) = 0.35385E-01    rms(broyden)= 0.35374E-01
  rms(prec ) = 0.45860E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4290
  2.5341  2.0029  1.0034  1.0034  1.0150  1.0150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45983.14717489
  -Hartree energ DENC   =    -77896.89680804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.70093049
  PAW double counting   =     82648.89067608   -82252.42182895
  entropy T*S    EENTRO =         0.01173228
  eigenvalues    EBANDS =     -5287.39155033
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.24250259 eV

  energy without entropy =     -846.25423487  energy(sigma->0) =     -846.24641335


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




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



 eigenvalue-minimisations  :  3174
 total energy-change (2. order) : 0.3447120E-02  (-0.3662303E-03)
 number of electron     560.0000155 magnetization 
 augmentation part       41.6855471 magnetization 

 Broyden mixing:
  rms(total) = 0.14336E-01    rms(broyden)= 0.14331E-01
  rms(prec ) = 0.26292E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5214
  2.9090  2.5004  1.1570  1.1570  0.9217  1.0022  1.0022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45983.14717489
  -Hartree energ DENC   =    -77913.10537976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.82916258
  PAW double counting   =     82317.77420769   -81921.25085891
  entropy T*S    EENTRO =         0.01179173
  eigenvalues    EBANDS =     -5271.36232469
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.23905547 eV

  energy without entropy =     -846.25084720  energy(sigma->0) =     -846.24298605


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) : 0.5539706E-03  (-0.4896136E-03)
 number of electron     560.0000155 magnetization 
 augmentation part       41.6887377 magnetization 

 Broyden mixing:
  rms(total) = 0.12552E-01    rms(broyden)= 0.12545E-01
  rms(prec ) = 0.18450E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5055
  2.8563  2.5632  1.5161  1.0649  1.0649  0.9987  0.9900  0.9900

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45983.14717489
  -Hartree energ DENC   =    -77933.69316097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.95523882
  PAW double counting   =     82135.87279439   -81739.28747758
  entropy T*S    EENTRO =         0.01187274
  eigenvalues    EBANDS =     -5250.96211478
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.23850150 eV

  energy without entropy =     -846.25037424  energy(sigma->0) =     -846.24245908


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




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



 eigenvalue-minimisations  :  3084
 total energy-change (2. order) :-0.4108588E-02  (-0.3491143E-03)
 number of electron     560.0000155 magnetization 
 augmentation part       41.6887026 magnetization 

 Broyden mixing:
  rms(total) = 0.72970E-02    rms(broyden)= 0.72854E-02
  rms(prec ) = 0.11037E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5521
  3.1849  2.6796  2.0443  1.0138  1.0138  1.1212  1.1212  1.0188  0.7714

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45983.14717489
  -Hartree energ DENC   =    -77946.13450283
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.98125360
  PAW double counting   =     82214.76515840   -81818.18771161
  entropy T*S    EENTRO =         0.01194457
  eigenvalues    EBANDS =     -5238.54309811
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.24261009 eV

  energy without entropy =     -846.25455466  energy(sigma->0) =     -846.24659161


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




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



 eigenvalue-minimisations  :  3093
 total energy-change (2. order) :-0.3894231E-02  (-0.8774327E-04)
 number of electron     560.0000155 magnetization 
 augmentation part       41.6862631 magnetization 

 Broyden mixing:
  rms(total) = 0.43858E-02    rms(broyden)= 0.43821E-02
  rms(prec ) = 0.62954E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6740
  4.5002  2.6341  2.3914  1.0957  1.0957  1.0307  1.0307  1.0326  1.0326  0.8961

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45983.14717489
  -Hartree energ DENC   =    -77955.88218648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.02369455
  PAW double counting   =     82246.04250660   -81849.46909799
  entropy T*S    EENTRO =         0.01204957
  eigenvalues    EBANDS =     -5228.83781645
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.24650432 eV

  energy without entropy =     -846.25855389  energy(sigma->0) =     -846.25052084


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) :-0.2247893E-02  (-0.3435024E-04)
 number of electron     560.0000155 magnetization 
 augmentation part       41.6868576 magnetization 

 Broyden mixing:
  rms(total) = 0.32929E-02    rms(broyden)= 0.32913E-02
  rms(prec ) = 0.42474E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7741
  5.4540  2.7144  2.4831  1.5542  1.0423  1.0423  1.1941  1.1421  1.1421  0.9187
  0.8276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45983.14717489
  -Hartree energ DENC   =    -77960.92674332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.03430463
  PAW double counting   =     82265.81622956   -81869.24087567
  entropy T*S    EENTRO =         0.01211172
  eigenvalues    EBANDS =     -5223.80812503
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.24875221 eV

  energy without entropy =     -846.26086394  energy(sigma->0) =     -846.25278945


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) :-0.1958082E-02  (-0.1171443E-04)
 number of electron     560.0000155 magnetization 
 augmentation part       41.6863644 magnetization 

 Broyden mixing:
  rms(total) = 0.16639E-02    rms(broyden)= 0.16629E-02
  rms(prec ) = 0.22059E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8435
  6.3648  2.9493  2.4424  2.1258  1.1703  1.1703  1.0215  1.0215  1.0546  1.0546
  0.8735  0.8735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45983.14717489
  -Hartree energ DENC   =    -77963.17518309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.03412114
  PAW double counting   =     82265.77378146   -81869.20043831
  entropy T*S    EENTRO =         0.01212078
  eigenvalues    EBANDS =     -5221.55945815
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.25071030 eV

  energy without entropy =     -846.26283107  energy(sigma->0) =     -846.25475056


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




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



 eigenvalue-minimisations  :  2931
 total energy-change (2. order) :-0.7750654E-03  (-0.6259939E-05)
 number of electron     560.0000155 magnetization 
 augmentation part       41.6864321 magnetization 

 Broyden mixing:
  rms(total) = 0.96784E-03    rms(broyden)= 0.96685E-03
  rms(prec ) = 0.12799E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8814
  6.8834  3.0149  2.7193  2.3679  1.0123  1.0123  1.2063  1.2063  1.1283  1.1283
  1.0353  0.8716  0.8716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45983.14717489
  -Hartree energ DENC   =    -77964.01691435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.03047294
  PAW double counting   =     82262.13347320   -81865.55921798
  entropy T*S    EENTRO =         0.01214906
  eigenvalues    EBANDS =     -5220.71579412
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.25148536 eV

  energy without entropy =     -846.26363442  energy(sigma->0) =     -846.25553505


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




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



 eigenvalue-minimisations  :  2436
 total energy-change (2. order) :-0.4144989E-03  (-0.2703808E-05)
 number of electron     560.0000155 magnetization 
 augmentation part       41.6866749 magnetization 

 Broyden mixing:
  rms(total) = 0.56592E-03    rms(broyden)= 0.56519E-03
  rms(prec ) = 0.72613E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8878
  7.3322  3.4989  2.6631  2.3805  1.2655  1.2655  1.1657  1.1657  0.9991  0.9991
  0.9808  0.8392  0.9370  0.9370

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45983.14717489
  -Hartree energ DENC   =    -77964.27363091
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.02941440
  PAW double counting   =     82258.93135103   -81862.35548420
  entropy T*S    EENTRO =         0.01216796
  eigenvalues    EBANDS =     -5220.46006402
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.25189986 eV

  energy without entropy =     -846.26406782  energy(sigma->0) =     -846.25595585


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




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



 eigenvalue-minimisations  :  1977
 total energy-change (2. order) :-0.1125212E-03  (-0.6908406E-06)
 number of electron     560.0000155 magnetization 
 augmentation part       41.6866408 magnetization 

 Broyden mixing:
  rms(total) = 0.53842E-03    rms(broyden)= 0.53832E-03
  rms(prec ) = 0.61843E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8666
  7.5178  3.5297  2.6513  2.3779  1.4867  1.4867  1.0168  1.0168  1.1255  1.1255
  1.0459  1.0459  0.9420  0.8150  0.8150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45983.14717489
  -Hartree energ DENC   =    -77964.40925915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.02920607
  PAW double counting   =     82258.98248748   -81862.40657185
  entropy T*S    EENTRO =         0.01217068
  eigenvalues    EBANDS =     -5220.32439150
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.25201238 eV

  energy without entropy =     -846.26418306  energy(sigma->0) =     -846.25606927


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




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



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.5576413E-04  (-0.4886341E-06)
 number of electron     560.0000155 magnetization 
 augmentation part       41.6865723 magnetization 

 Broyden mixing:
  rms(total) = 0.33395E-03    rms(broyden)= 0.33382E-03
  rms(prec ) = 0.38746E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9757
  8.0395  4.4653  2.9163  2.5282  2.3003  1.1819  1.1819  1.0060  1.0060  1.1172
  1.1172  1.1461  0.9708  0.8801  0.8774  0.8774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45983.14717489
  -Hartree energ DENC   =    -77964.43659542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.03009017
  PAW double counting   =     82258.95360588   -81862.37755783
  entropy T*S    EENTRO =         0.01217187
  eigenvalues    EBANDS =     -5220.29812869
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.25206815 eV

  energy without entropy =     -846.26424001  energy(sigma->0) =     -846.25612543


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




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



 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.3154523E-04  (-0.3201034E-06)
 number of electron     560.0000155 magnetization 
 augmentation part       41.6865843 magnetization 

 Broyden mixing:
  rms(total) = 0.14523E-03    rms(broyden)= 0.14511E-03
  rms(prec ) = 0.16964E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9335
  8.0641  4.4846  2.8846  2.5734  2.3516  1.2418  1.2418  1.0221  1.0221  1.1120
  1.0978  1.0978  0.9940  0.9940  0.9113  0.8882  0.8882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45983.14717489
  -Hartree energ DENC   =    -77964.46906536
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.03036058
  PAW double counting   =     82258.51613327   -81861.93977902
  entropy T*S    EENTRO =         0.01217516
  eigenvalues    EBANDS =     -5220.26627020
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.25209969 eV

  energy without entropy =     -846.26427485  energy(sigma->0) =     -846.25615808


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




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



 eigenvalue-minimisations  :  2040
 total energy-change (2. order) :-0.2361223E-05  (-0.1291622E-06)
 number of electron     560.0000155 magnetization 
 augmentation part       41.6865843 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45983.14717489
  -Hartree energ DENC   =    -77964.48009933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.03042973
  PAW double counting   =     82258.70034924   -81862.12413849
  entropy T*S    EENTRO =         0.01217718
  eigenvalues    EBANDS =     -5220.25516628
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.25210205 eV

  energy without entropy =     -846.26427923  energy(sigma->0) =     -846.25616111


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




 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 -90.1951       2 -90.2321       3 -90.0816       4 -89.9741       5 -89.9298
       6 -90.1981       7 -90.2865       8 -90.0943       9 -90.1787      10 -89.9665
      11 -89.9536      12 -90.2947      13 -90.1882      14 -90.1674      15 -90.3356
      16 -90.2108      17 -90.9792      18 -89.9872      19 -90.2282      20 -90.1678
      21 -90.2738      22 -90.1253      23 -90.1093      24 -90.4437      25 -89.9723
      26 -90.4191      27 -90.1657      28 -91.1244      29 -90.6141      30 -90.4143
      31 -90.2171      32 -75.4863      33 -76.1811      34 -76.1057      35 -75.9260
      36 -76.4982      37 -75.9843      38 -76.1003      39 -75.8180      40 -76.0602
      41 -76.0728      42 -76.0677      43 -75.6246      44 -76.1041      45 -76.1640
      46 -76.1079      47 -76.5375      48 -75.5106      49 -75.8821      50 -76.0612
      51 -76.0890      52 -76.4812      53 -76.1065      54 -76.1153      55 -76.1022
      56 -76.0520      57 -76.1724      58 -76.0516      59 -76.2316      60 -76.0387
      61 -76.0006      62 -76.3717      63 -75.5165      64 -76.3637      65 -76.0889
      66 -76.7227      67 -76.5447      68 -76.2847      69 -76.0687      70 -76.4083
      71 -76.0699      72 -76.1990      73 -76.0520      74 -76.3358      75 -76.1734
      76 -76.4927      77 -76.1987      78 -76.1340      79 -75.5382      80 -75.9639
      81 -76.0503      82 -76.3347      83 -76.5412      84 -76.1023      85 -76.1111
      86 -76.7111      87 -76.0515      88 -76.3661      89 -76.0387      90 -76.2853
      91 -76.0855      92 -75.8110      93 -76.1024      94 -76.5485      95 -76.0867
      96 -76.3108      97 -76.0853      98 -76.2230      99 -75.9450     100 -75.1865
     101 -75.7852     102 -38.9737     103 -40.7198     104 -39.0116     105 -40.6958
     106 -38.9854     107 -40.7557     108 -39.0159     109 -40.7557     110 -40.2516
     111 -40.1867     112 -40.3944     113 -40.0968     114 -40.0723     115 -39.6310
     116 -39.9862     117 -40.0120
 
 
 
 E-fermi :  -1.8690     XC(G=0):  -6.1280     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.2054      2.00000
      2     -21.7680      2.00000
      3     -21.6910      2.00000
      4     -21.5662      2.00000
      5     -21.5632      2.00000
      6     -21.4669      2.00000
      7     -21.4169      2.00000
      8     -21.4012      2.00000
      9     -21.3816      2.00000
     10     -21.3654      2.00000
     11     -21.3538      2.00000
     12     -21.3058      2.00000
     13     -21.2702      2.00000
     14     -21.1452      2.00000
     15     -21.1260      2.00000
     16     -20.9868      2.00000
     17     -20.9491      2.00000
     18     -20.9072      2.00000
     19     -20.9068      2.00000
     20     -20.8883      2.00000
     21     -20.8701      2.00000
     22     -20.8545      2.00000
     23     -20.8038      2.00000
     24     -20.7239      2.00000
     25     -20.6069      2.00000
     26     -20.4990      2.00000
     27     -20.4888      2.00000
     28     -20.4522      2.00000
     29     -20.4067      2.00000
     30     -20.3881      2.00000
     31     -20.3705      2.00000
     32     -20.3559      2.00000
     33     -20.2741      2.00000
     34     -20.2079      2.00000
     35     -20.1651      2.00000
     36     -20.1530      2.00000
     37     -20.1343      2.00000
     38     -20.1119      2.00000
     39     -20.0943      2.00000
     40     -20.0404      2.00000
     41     -20.0079      2.00000
     42     -19.9850      2.00000
     43     -19.9537      2.00000
     44     -19.9354      2.00000
     45     -19.9250      2.00000
     46     -19.8841      2.00000
     47     -19.8541      2.00000
     48     -19.8455      2.00000
     49     -19.8253      2.00000
     50     -19.8195      2.00000
     51     -19.8081      2.00000
     52     -19.7825      2.00000
     53     -19.7701      2.00000
     54     -19.7698      2.00000
     55     -19.7576      2.00000
     56     -19.7492      2.00000
     57     -19.7201      2.00000
     58     -19.7104      2.00000
     59     -19.7068      2.00000
     60     -19.6831      2.00000
     61     -19.6806      2.00000
     62     -19.6705      2.00000
     63     -19.6565      2.00000
     64     -19.6515      2.00000
     65     -19.6185      2.00000
     66     -19.6163      2.00000
     67     -19.6137      2.00000
     68     -19.5880      2.00000
     69     -19.4250      2.00000
     70     -19.2564      2.00000
     71     -11.6115      2.00000
     72     -11.1705      2.00000
     73     -11.0193      2.00000
     74     -10.8604      2.00000
     75     -10.8172      2.00000
     76     -10.7969      2.00000
     77     -10.7633      2.00000
     78     -10.7261      2.00000
     79     -10.7025      2.00000
     80     -10.6533      2.00000
     81     -10.3851      2.00000
     82     -10.0322      2.00000
     83     -10.0221      2.00000
     84      -9.9985      2.00000
     85      -9.8620      2.00000
     86      -9.8158      2.00000
     87      -9.7863      2.00000
     88      -9.7765      2.00000
     89      -9.7529      2.00000
     90      -9.6397      2.00000
     91      -9.5810      2.00000
     92      -9.3585      2.00000
     93      -9.0640      2.00000
     94      -8.9629      2.00000
     95      -8.9389      2.00000
     96      -8.8964      2.00000
     97      -8.8516      2.00000
     98      -8.7849      2.00000
     99      -8.7601      2.00000
    100      -8.6768      2.00000
    101      -8.6521      2.00000
    102      -8.5834      2.00000
    103      -8.5214      2.00000
    104      -8.3462      2.00000
    105      -8.2782      2.00000
    106      -8.2230      2.00000
    107      -8.1514      2.00000
    108      -8.1319      2.00000
    109      -8.0883      2.00000
    110      -8.0670      2.00000
    111      -8.0301      2.00000
    112      -7.9968      2.00000
    113      -7.9901      2.00000
    114      -7.9342      2.00000
    115      -7.8997      2.00000
    116      -7.8975      2.00000
    117      -7.8776      2.00000
    118      -7.8384      2.00000
    119      -7.8180      2.00000
    120      -7.8108      2.00000
    121      -7.7509      2.00000
    122      -7.7069      2.00000
    123      -7.6872      2.00000
    124      -7.6754      2.00000
    125      -7.6357      2.00000
    126      -7.6141      2.00000
    127      -7.5716      2.00000
    128      -7.5505      2.00000
    129      -7.5284      2.00000
    130      -7.4804      2.00000
    131      -7.4560      2.00000
    132      -7.4250      2.00000
    133      -7.4186      2.00000
    134      -7.4070      2.00000
    135      -7.3356      2.00000
    136      -7.2652      2.00000
    137      -7.2474      2.00000
    138      -7.1186      2.00000
    139      -6.9819      2.00000
    140      -6.8655      2.00000
    141      -6.7491      2.00000
    142      -6.3768      2.00000
    143      -6.0524      2.00000
    144      -5.9192      2.00000
    145      -5.7828      2.00000
    146      -5.7676      2.00000
    147      -5.7023      2.00000
    148      -5.6371      2.00000
    149      -5.5497      2.00000
    150      -5.5098      2.00000
    151      -5.4946      2.00000
    152      -5.4659      2.00000
    153      -5.4605      2.00000
    154      -5.4046      2.00000
    155      -5.3937      2.00000
    156      -5.3543      2.00000
    157      -5.3346      2.00000
    158      -5.3283      2.00000
    159      -5.3103      2.00000
    160      -5.3001      2.00000
    161      -5.2540      2.00000
    162      -5.2256      2.00000
    163      -5.2151      2.00000
    164      -5.1939      2.00000
    165      -5.1819      2.00000
    166      -5.1374      2.00000
    167      -5.0761      2.00000
    168      -5.0472      2.00000
    169      -5.0231      2.00000
    170      -4.9918      2.00000
    171      -4.9739      2.00000
    172      -4.9536      2.00000
    173      -4.9222      2.00000
    174      -4.9028      2.00000
    175      -4.8837      2.00000
    176      -4.8674      2.00000
    177      -4.8325      2.00000
    178      -4.8248      2.00000
    179      -4.7898      2.00000
    180      -4.7491      2.00000
    181      -4.7217      2.00000
    182      -4.7083      2.00000
    183      -4.6946      2.00000
    184      -4.6644      2.00000
    185      -4.6514      2.00000
    186      -4.6142      2.00000
    187      -4.6088      2.00000
    188      -4.6027      2.00000
    189      -4.5837      2.00000
    190      -4.5336      2.00000
    191      -4.5095      2.00000
    192      -4.4960      2.00000
    193      -4.4884      2.00000
    194      -4.4615      2.00000
    195      -4.4023      2.00000
    196      -4.3917      2.00000
    197      -4.3871      2.00000
    198      -4.3761      2.00000
    199      -4.3145      2.00000
    200      -4.3104      2.00000
    201      -4.3007      2.00000
    202      -4.2488      2.00000
    203      -4.2334      2.00000
    204      -4.2116      2.00000
    205      -4.2032      2.00000
    206      -4.1818      2.00000
    207      -4.1721      2.00000
    208      -4.1446      2.00000
    209      -4.1203      2.00000
    210      -4.0984      2.00000
    211      -4.0870      2.00000
    212      -4.0724      2.00000
    213      -4.0116      2.00000
    214      -3.9857      2.00000
    215      -3.9798      2.00000
    216      -3.9307      2.00000
    217      -3.9262      2.00000
    218      -3.8872      2.00000
    219      -3.8486      2.00000
    220      -3.8436      2.00000
    221      -3.8344      2.00000
    222      -3.7784      2.00000
    223      -3.7518      2.00000
    224      -3.7260      2.00000
    225      -3.7161      2.00000
    226      -3.7064      2.00000
    227      -3.6893      2.00000
    228      -3.6649      2.00000
    229      -3.6502      2.00000
    230      -3.6235      2.00000
    231      -3.6029      2.00000
    232      -3.5815      2.00000
    233      -3.5621      2.00000
    234      -3.5165      2.00000
    235      -3.5074      2.00000
    236      -3.4825      2.00000
    237      -3.4638      2.00000
    238      -3.4562      2.00000
    239      -3.4434      2.00000
    240      -3.4261      2.00000
    241      -3.3706      2.00000
    242      -3.3447      2.00000
    243      -3.3445      2.00000
    244      -3.3330      2.00000
    245      -3.2787      2.00000
    246      -3.2528      2.00000
    247      -3.2387      2.00000
    248      -3.2133      2.00000
    249      -3.2105      2.00000
    250      -3.1847      2.00000
    251      -3.1514      2.00000
    252      -3.1421      2.00000
    253      -3.1284      2.00000
    254      -3.0875      2.00000
    255      -3.0613      2.00000
    256      -3.0607      2.00000
    257      -3.0341      2.00000
    258      -3.0323      2.00000
    259      -3.0115      2.00000
    260      -2.9961      2.00000
    261      -2.9627      2.00000
    262      -2.9523      2.00000
    263      -2.9421      2.00000
    264      -2.9104      2.00000
    265      -2.8488      2.00000
    266      -2.8139      2.00000
    267      -2.7768      2.00000
    268      -2.7651      2.00000
    269      -2.7600      2.00000
    270      -2.7526      2.00000
    271      -2.7015      2.00000
    272      -2.6534      2.00000
    273      -2.6181      2.00000
    274      -2.6045      2.00000
    275      -2.5880      2.00000
    276      -2.5727      2.00001
    277      -2.5139      2.00005
    278      -2.4480      2.00033
    279      -2.3837      2.00166
    280      -2.0394      2.00446
    281       2.6663     -0.00000
    282       3.0956     -0.00000
    283       3.6740      0.00000
    284       4.0871      0.00000
    285       4.3735      0.00000
    286       4.4026      0.00000
    287       4.4608      0.00000
    288       4.5883      0.00000
    289       4.6819      0.00000
    290       4.8780      0.00000
    291       4.9605      0.00000
    292       5.0990      0.00000
    293       5.1551      0.00000
    294       5.2470      0.00000
    295       5.2756      0.00000
    296       5.3565      0.00000
    297       5.3881      0.00000
    298       5.4453      0.00000
    299       5.5264      0.00000
    300       5.5540      0.00000
    301       5.6676      0.00000
    302       5.7303      0.00000
    303       5.7703      0.00000
    304       5.8585      0.00000
    305       5.8925      0.00000
    306       5.9650      0.00000
    307       6.0158      0.00000
    308       6.0584      0.00000
    309       6.1438      0.00000
    310       6.2170      0.00000
    311       6.2201      0.00000
    312       6.2545      0.00000
    313       6.3333      0.00000
    314       6.3596      0.00000
    315       6.3827      0.00000
    316       6.4250      0.00000
    317       6.4566      0.00000
    318       6.4817      0.00000
    319       6.4995      0.00000
    320       6.5439      0.00000
    321       6.5826      0.00000
    322       6.6252      0.00000
    323       6.6365      0.00000
    324       6.6608      0.00000
    325       6.7066      0.00000
    326       6.7087      0.00000
    327       6.7636      0.00000
    328       6.7852      0.00000
    329       6.8158      0.00000
    330       6.8397      0.00000
    331       6.8587      0.00000
    332       6.8985      0.00000
    333       6.9151      0.00000
    334       6.9617      0.00000
    335       6.9923      0.00000
    336       7.0023      0.00000
    337       7.0591      0.00000
    338       7.0882      0.00000
    339       7.1079      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1842      2.00000
      2     -21.7811      2.00000
      3     -21.6742      2.00000
      4     -21.6048      2.00000
      5     -21.5247      2.00000
      6     -21.5103      2.00000
      7     -21.4532      2.00000
      8     -21.3804      2.00000
      9     -21.3377      2.00000
     10     -21.3107      2.00000
     11     -21.2824      2.00000
     12     -21.2806      2.00000
     13     -21.2664      2.00000
     14     -21.2301      2.00000
     15     -21.2208      2.00000
     16     -21.1783      2.00000
     17     -21.0390      2.00000
     18     -21.0291      2.00000
     19     -20.8371      2.00000
     20     -20.8316      2.00000
     21     -20.7987      2.00000
     22     -20.7673      2.00000
     23     -20.6771      2.00000
     24     -20.6278      2.00000
     25     -20.5860      2.00000
     26     -20.5428      2.00000
     27     -20.5192      2.00000
     28     -20.4885      2.00000
     29     -20.4552      2.00000
     30     -20.3996      2.00000
     31     -20.2840      2.00000
     32     -20.2597      2.00000
     33     -20.2468      2.00000
     34     -20.2175      2.00000
     35     -20.2126      2.00000
     36     -20.1849      2.00000
     37     -20.1342      2.00000
     38     -20.0961      2.00000
     39     -20.0392      2.00000
     40     -20.0172      2.00000
     41     -19.9991      2.00000
     42     -19.9795      2.00000
     43     -19.9718      2.00000
     44     -19.9359      2.00000
     45     -19.9020      2.00000
     46     -19.8915      2.00000
     47     -19.8672      2.00000
     48     -19.8506      2.00000
     49     -19.8425      2.00000
     50     -19.8203      2.00000
     51     -19.8135      2.00000
     52     -19.7995      2.00000
     53     -19.7899      2.00000
     54     -19.7814      2.00000
     55     -19.7671      2.00000
     56     -19.7424      2.00000
     57     -19.7405      2.00000
     58     -19.7268      2.00000
     59     -19.7126      2.00000
     60     -19.7005      2.00000
     61     -19.6912      2.00000
     62     -19.6810      2.00000
     63     -19.6736      2.00000
     64     -19.6509      2.00000
     65     -19.6194      2.00000
     66     -19.6127      2.00000
     67     -19.6060      2.00000
     68     -19.5859      2.00000
     69     -19.4247      2.00000
     70     -19.2573      2.00000
     71     -11.3815      2.00000
     72     -11.2902      2.00000
     73     -11.0476      2.00000
     74     -10.9567      2.00000
     75     -10.9083      2.00000
     76     -10.7343      2.00000
     77     -10.6074      2.00000
     78     -10.5810      2.00000
     79     -10.5699      2.00000
     80     -10.4889      2.00000
     81     -10.4507      2.00000
     82     -10.4386      2.00000
     83     -10.4127      2.00000
     84     -10.2122      2.00000
     85      -9.9825      2.00000
     86      -9.8673      2.00000
     87      -9.8302      2.00000
     88      -9.6459      2.00000
     89      -9.4545      2.00000
     90      -9.2237      2.00000
     91      -9.1953      2.00000
     92      -9.1349      2.00000
     93      -9.1093      2.00000
     94      -9.0830      2.00000
     95      -9.0743      2.00000
     96      -9.0148      2.00000
     97      -8.9546      2.00000
     98      -8.9325      2.00000
     99      -8.8320      2.00000
    100      -8.7645      2.00000
    101      -8.7354      2.00000
    102      -8.5693      2.00000
    103      -8.4066      2.00000
    104      -8.3638      2.00000
    105      -8.3312      2.00000
    106      -8.2110      2.00000
    107      -8.1463      2.00000
    108      -8.1056      2.00000
    109      -8.0721      2.00000
    110      -8.0652      2.00000
    111      -8.0455      2.00000
    112      -8.0097      2.00000
    113      -7.9728      2.00000
    114      -7.9212      2.00000
    115      -7.9012      2.00000
    116      -7.8798      2.00000
    117      -7.8672      2.00000
    118      -7.8342      2.00000
    119      -7.7971      2.00000
    120      -7.7715      2.00000
    121      -7.7172      2.00000
    122      -7.6789      2.00000
    123      -7.6669      2.00000
    124      -7.6553      2.00000
    125      -7.6393      2.00000
    126      -7.5902      2.00000
    127      -7.5866      2.00000
    128      -7.5662      2.00000
    129      -7.5307      2.00000
    130      -7.4940      2.00000
    131      -7.4714      2.00000
    132      -7.4384      2.00000
    133      -7.4250      2.00000
    134      -7.4007      2.00000
    135      -7.3620      2.00000
    136      -7.3247      2.00000
    137      -7.3213      2.00000
    138      -7.1183      2.00000
    139      -6.9714      2.00000
    140      -6.8375      2.00000
    141      -6.7364      2.00000
    142      -6.4212      2.00000
    143      -6.0132      2.00000
    144      -5.8808      2.00000
    145      -5.8159      2.00000
    146      -5.7583      2.00000
    147      -5.7331      2.00000
    148      -5.6176      2.00000
    149      -5.6022      2.00000
    150      -5.5193      2.00000
    151      -5.4792      2.00000
    152      -5.4788      2.00000
    153      -5.4651      2.00000
    154      -5.4181      2.00000
    155      -5.3804      2.00000
    156      -5.3437      2.00000
    157      -5.3247      2.00000
    158      -5.2735      2.00000
    159      -5.2670      2.00000
    160      -5.2374      2.00000
    161      -5.2330      2.00000
    162      -5.1989      2.00000
    163      -5.1871      2.00000
    164      -5.1427      2.00000
    165      -5.1307      2.00000
    166      -5.1010      2.00000
    167      -5.0945      2.00000
    168      -5.0729      2.00000
    169      -5.0637      2.00000
    170      -5.0220      2.00000
    171      -5.0017      2.00000
    172      -4.9998      2.00000
    173      -4.9682      2.00000
    174      -4.9521      2.00000
    175      -4.9123      2.00000
    176      -4.9067      2.00000
    177      -4.8470      2.00000
    178      -4.8341      2.00000
    179      -4.8192      2.00000
    180      -4.7677      2.00000
    181      -4.7471      2.00000
    182      -4.7188      2.00000
    183      -4.6784      2.00000
    184      -4.6594      2.00000
    185      -4.6440      2.00000
    186      -4.6225      2.00000
    187      -4.6009      2.00000
    188      -4.5911      2.00000
    189      -4.5428      2.00000
    190      -4.5248      2.00000
    191      -4.4981      2.00000
    192      -4.4826      2.00000
    193      -4.4700      2.00000
    194      -4.4370      2.00000
    195      -4.4110      2.00000
    196      -4.3766      2.00000
    197      -4.3525      2.00000
    198      -4.3502      2.00000
    199      -4.3146      2.00000
    200      -4.2845      2.00000
    201      -4.2484      2.00000
    202      -4.2368      2.00000
    203      -4.2250      2.00000
    204      -4.1915      2.00000
    205      -4.1783      2.00000
    206      -4.1645      2.00000
    207      -4.1442      2.00000
    208      -4.1172      2.00000
    209      -4.0924      2.00000
    210      -4.0818      2.00000
    211      -4.0632      2.00000
    212      -4.0462      2.00000
    213      -4.0374      2.00000
    214      -4.0186      2.00000
    215      -4.0038      2.00000
    216      -3.9658      2.00000
    217      -3.9293      2.00000
    218      -3.8976      2.00000
    219      -3.8644      2.00000
    220      -3.8559      2.00000
    221      -3.8340      2.00000
    222      -3.8148      2.00000
    223      -3.8093      2.00000
    224      -3.7869      2.00000
    225      -3.7609      2.00000
    226      -3.7099      2.00000
    227      -3.6973      2.00000
    228      -3.6914      2.00000
    229      -3.6638      2.00000
    230      -3.6385      2.00000
    231      -3.6363      2.00000
    232      -3.6083      2.00000
    233      -3.5883      2.00000
    234      -3.5380      2.00000
    235      -3.5240      2.00000
    236      -3.5144      2.00000
    237      -3.4824      2.00000
    238      -3.4619      2.00000
    239      -3.4426      2.00000
    240      -3.4034      2.00000
    241      -3.3295      2.00000
    242      -3.3253      2.00000
    243      -3.2982      2.00000
    244      -3.2777      2.00000
    245      -3.2689      2.00000
    246      -3.2500      2.00000
    247      -3.2232      2.00000
    248      -3.1985      2.00000
    249      -3.1907      2.00000
    250      -3.1630      2.00000
    251      -3.1409      2.00000
    252      -3.1250      2.00000
    253      -3.1125      2.00000
    254      -3.0915      2.00000
    255      -3.0835      2.00000
    256      -3.0648      2.00000
    257      -3.0302      2.00000
    258      -3.0259      2.00000
    259      -2.9932      2.00000
    260      -2.9856      2.00000
    261      -2.9522      2.00000
    262      -2.9181      2.00000
    263      -2.9083      2.00000
    264      -2.9016      2.00000
    265      -2.8813      2.00000
    266      -2.8245      2.00000
    267      -2.8074      2.00000
    268      -2.7915      2.00000
    269      -2.7628      2.00000
    270      -2.7192      2.00000
    271      -2.6933      2.00000
    272      -2.6609      2.00000
    273      -2.6537      2.00000
    274      -2.6248      2.00000
    275      -2.5990      2.00000
    276      -2.5590      2.00001
    277      -2.5460      2.00002
    278      -2.4922      2.00010
    279      -2.3882      2.00149
    280      -2.0344      1.99334
    281       2.9445     -0.00000
    282       3.5317      0.00000
    283       3.6089      0.00000
    284       3.7868      0.00000
    285       4.0727      0.00000
    286       4.1897      0.00000
    287       4.4985      0.00000
    288       4.6611      0.00000
    289       4.7208      0.00000
    290       4.7359      0.00000
    291       4.8271      0.00000
    292       4.9072      0.00000
    293       5.0403      0.00000
    294       5.1535      0.00000
    295       5.2547      0.00000
    296       5.3780      0.00000
    297       5.4601      0.00000
    298       5.5651      0.00000
    299       5.6100      0.00000
    300       5.6364      0.00000
    301       5.7405      0.00000
    302       5.7596      0.00000
    303       5.8369      0.00000
    304       5.9143      0.00000
    305       5.9250      0.00000
    306       5.9739      0.00000
    307       6.0613      0.00000
    308       6.1099      0.00000
    309       6.1402      0.00000
    310       6.1687      0.00000
    311       6.2021      0.00000
    312       6.2240      0.00000
    313       6.3018      0.00000
    314       6.3322      0.00000
    315       6.3763      0.00000
    316       6.4365      0.00000
    317       6.4552      0.00000
    318       6.5259      0.00000
    319       6.5441      0.00000
    320       6.5973      0.00000
    321       6.6201      0.00000
    322       6.6458      0.00000
    323       6.6634      0.00000
    324       6.7146      0.00000
    325       6.7318      0.00000
    326       6.7863      0.00000
    327       6.8054      0.00000
    328       6.8276      0.00000
    329       6.8485      0.00000
    330       6.8618      0.00000
    331       6.8880      0.00000
    332       6.9061      0.00000
    333       6.9148      0.00000
    334       6.9648      0.00000
    335       6.9701      0.00000
    336       7.0000      0.00000
    337       7.0284      0.00000
    338       7.0436      0.00000
    339       7.0801      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.1929      2.00000
      2     -21.7182      2.00000
      3     -21.6476      2.00000
      4     -21.6279      2.00000
      5     -21.5932      2.00000
      6     -21.4843      2.00000
      7     -21.4800      2.00000
      8     -21.4045      2.00000
      9     -21.3319      2.00000
     10     -21.2884      2.00000
     11     -21.2750      2.00000
     12     -21.2548      2.00000
     13     -21.2493      2.00000
     14     -21.2379      2.00000
     15     -21.2283      2.00000
     16     -21.2120      2.00000
     17     -21.0967      2.00000
     18     -20.9808      2.00000
     19     -20.8889      2.00000
     20     -20.8275      2.00000
     21     -20.7783      2.00000
     22     -20.7213      2.00000
     23     -20.6659      2.00000
     24     -20.6055      2.00000
     25     -20.5638      2.00000
     26     -20.5479      2.00000
     27     -20.5232      2.00000
     28     -20.4941      2.00000
     29     -20.4608      2.00000
     30     -20.4319      2.00000
     31     -20.3384      2.00000
     32     -20.2699      2.00000
     33     -20.2518      2.00000
     34     -20.2381      2.00000
     35     -20.2280      2.00000
     36     -20.1701      2.00000
     37     -20.0883      2.00000
     38     -20.0755      2.00000
     39     -20.0398      2.00000
     40     -20.0193      2.00000
     41     -19.9827      2.00000
     42     -19.9685      2.00000
     43     -19.9511      2.00000
     44     -19.9254      2.00000
     45     -19.9145      2.00000
     46     -19.9044      2.00000
     47     -19.8619      2.00000
     48     -19.8430      2.00000
     49     -19.8282      2.00000
     50     -19.8182      2.00000
     51     -19.8106      2.00000
     52     -19.7964      2.00000
     53     -19.7816      2.00000
     54     -19.7690      2.00000
     55     -19.7528      2.00000
     56     -19.7488      2.00000
     57     -19.7414      2.00000
     58     -19.7156      2.00000
     59     -19.7077      2.00000
     60     -19.6858      2.00000
     61     -19.6820      2.00000
     62     -19.6767      2.00000
     63     -19.6668      2.00000
     64     -19.6626      2.00000
     65     -19.6527      2.00000
     66     -19.6482      2.00000
     67     -19.6279      2.00000
     68     -19.6229      2.00000
     69     -19.4140      2.00000
     70     -19.2563      2.00000
     71     -11.4045      2.00000
     72     -11.3373      2.00000
     73     -11.0893      2.00000
     74     -10.9929      2.00000
     75     -10.7439      2.00000
     76     -10.7048      2.00000
     77     -10.6218      2.00000
     78     -10.5413      2.00000
     79     -10.5156      2.00000
     80     -10.4825      2.00000
     81     -10.4394      2.00000
     82     -10.4217      2.00000
     83     -10.3879      2.00000
     84     -10.3591      2.00000
     85      -9.9666      2.00000
     86      -9.9429      2.00000
     87      -9.8468      2.00000
     88      -9.6662      2.00000
     89      -9.3672      2.00000
     90      -9.2096      2.00000
     91      -9.1747      2.00000
     92      -9.1458      2.00000
     93      -9.1220      2.00000
     94      -9.1082      2.00000
     95      -9.0704      2.00000
     96      -9.0465      2.00000
     97      -8.9114      2.00000
     98      -8.8879      2.00000
     99      -8.7826      2.00000
    100      -8.6812      2.00000
    101      -8.5418      2.00000
    102      -8.5160      2.00000
    103      -8.4589      2.00000
    104      -8.4326      2.00000
    105      -8.3652      2.00000
    106      -8.3130      2.00000
    107      -8.2726      2.00000
    108      -8.2398      2.00000
    109      -8.1953      2.00000
    110      -8.1141      2.00000
    111      -8.0379      2.00000
    112      -8.0246      2.00000
    113      -7.9497      2.00000
    114      -7.9348      2.00000
    115      -7.8833      2.00000
    116      -7.8505      2.00000
    117      -7.8426      2.00000
    118      -7.8070      2.00000
    119      -7.7800      2.00000
    120      -7.7508      2.00000
    121      -7.7198      2.00000
    122      -7.7067      2.00000
    123      -7.6750      2.00000
    124      -7.6335      2.00000
    125      -7.6218      2.00000
    126      -7.6071      2.00000
    127      -7.5938      2.00000
    128      -7.5454      2.00000
    129      -7.5343      2.00000
    130      -7.5049      2.00000
    131      -7.4865      2.00000
    132      -7.4762      2.00000
    133      -7.4548      2.00000
    134      -7.3816      2.00000
    135      -7.3660      2.00000
    136      -7.3414      2.00000
    137      -7.2542      2.00000
    138      -7.1282      2.00000
    139      -6.9546      2.00000
    140      -6.8589      2.00000
    141      -6.7497      2.00000
    142      -6.3715      2.00000
    143      -6.0047      2.00000
    144      -5.9326      2.00000
    145      -5.7742      2.00000
    146      -5.6886      2.00000
    147      -5.5748      2.00000
    148      -5.5636      2.00000
    149      -5.5493      2.00000
    150      -5.5287      2.00000
    151      -5.4845      2.00000
    152      -5.4629      2.00000
    153      -5.4366      2.00000
    154      -5.4201      2.00000
    155      -5.3952      2.00000
    156      -5.3798      2.00000
    157      -5.3678      2.00000
    158      -5.3536      2.00000
    159      -5.3186      2.00000
    160      -5.2765      2.00000
    161      -5.2242      2.00000
    162      -5.2009      2.00000
    163      -5.1648      2.00000
    164      -5.1272      2.00000
    165      -5.1232      2.00000
    166      -5.0989      2.00000
    167      -5.0922      2.00000
    168      -5.0420      2.00000
    169      -5.0283      2.00000
    170      -5.0002      2.00000
    171      -4.9910      2.00000
    172      -4.9739      2.00000
    173      -4.9490      2.00000
    174      -4.9413      2.00000
    175      -4.8846      2.00000
    176      -4.8705      2.00000
    177      -4.8419      2.00000
    178      -4.8116      2.00000
    179      -4.7929      2.00000
    180      -4.7783      2.00000
    181      -4.7578      2.00000
    182      -4.7254      2.00000
    183      -4.7178      2.00000
    184      -4.6864      2.00000
    185      -4.6784      2.00000
    186      -4.6601      2.00000
    187      -4.6418      2.00000
    188      -4.6185      2.00000
    189      -4.5853      2.00000
    190      -4.5466      2.00000
    191      -4.5129      2.00000
    192      -4.5110      2.00000
    193      -4.4954      2.00000
    194      -4.4702      2.00000
    195      -4.4363      2.00000
    196      -4.4088      2.00000
    197      -4.3838      2.00000
    198      -4.3738      2.00000
    199      -4.2905      2.00000
    200      -4.2754      2.00000
    201      -4.2361      2.00000
    202      -4.2251      2.00000
    203      -4.2112      2.00000
    204      -4.1971      2.00000
    205      -4.1665      2.00000
    206      -4.1357      2.00000
    207      -4.1293      2.00000
    208      -4.1101      2.00000
    209      -4.0718      2.00000
    210      -4.0685      2.00000
    211      -4.0542      2.00000
    212      -4.0245      2.00000
    213      -4.0134      2.00000
    214      -3.9887      2.00000
    215      -3.9820      2.00000
    216      -3.9601      2.00000
    217      -3.9255      2.00000
    218      -3.9069      2.00000
    219      -3.8924      2.00000
    220      -3.8676      2.00000
    221      -3.8564      2.00000
    222      -3.8221      2.00000
    223      -3.7988      2.00000
    224      -3.7729      2.00000
    225      -3.7331      2.00000
    226      -3.7311      2.00000
    227      -3.7091      2.00000
    228      -3.6986      2.00000
    229      -3.6642      2.00000
    230      -3.6235      2.00000
    231      -3.5975      2.00000
    232      -3.5689      2.00000
    233      -3.5585      2.00000
    234      -3.5493      2.00000
    235      -3.5221      2.00000
    236      -3.5164      2.00000
    237      -3.4676      2.00000
    238      -3.4416      2.00000
    239      -3.4139      2.00000
    240      -3.3861      2.00000
    241      -3.3615      2.00000
    242      -3.3140      2.00000
    243      -3.2991      2.00000
    244      -3.2709      2.00000
    245      -3.2654      2.00000
    246      -3.2600      2.00000
    247      -3.2258      2.00000
    248      -3.2179      2.00000
    249      -3.2000      2.00000
    250      -3.1797      2.00000
    251      -3.1674      2.00000
    252      -3.1574      2.00000
    253      -3.1261      2.00000
    254      -3.1103      2.00000
    255      -3.0845      2.00000
    256      -3.0648      2.00000
    257      -3.0516      2.00000
    258      -3.0311      2.00000
    259      -3.0220      2.00000
    260      -2.9861      2.00000
    261      -2.9669      2.00000
    262      -2.9439      2.00000
    263      -2.9215      2.00000
    264      -2.8992      2.00000
    265      -2.8872      2.00000
    266      -2.8189      2.00000
    267      -2.8060      2.00000
    268      -2.7656      2.00000
    269      -2.7537      2.00000
    270      -2.7326      2.00000
    271      -2.6753      2.00000
    272      -2.6653      2.00000
    273      -2.6458      2.00000
    274      -2.6230      2.00000
    275      -2.6015      2.00000
    276      -2.5923      2.00000
    277      -2.4956      2.00009
    278      -2.4697      2.00018
    279      -2.4126      2.00083
    280      -2.0394      2.00429
    281       3.1423     -0.00000
    282       3.4051     -0.00000
    283       3.5815      0.00000
    284       3.6003      0.00000
    285       4.1058      0.00000
    286       4.1781      0.00000
    287       4.5184      0.00000
    288       4.5941      0.00000
    289       4.6824      0.00000
    290       4.7180      0.00000
    291       4.8357      0.00000
    292       4.9937      0.00000
    293       5.1408      0.00000
    294       5.1795      0.00000
    295       5.2711      0.00000
    296       5.3608      0.00000
    297       5.5324      0.00000
    298       5.5998      0.00000
    299       5.6046      0.00000
    300       5.6493      0.00000
    301       5.6940      0.00000
    302       5.7149      0.00000
    303       5.7667      0.00000
    304       5.8590      0.00000
    305       5.8830      0.00000
    306       5.9566      0.00000
    307       6.0313      0.00000
    308       6.1067      0.00000
    309       6.1466      0.00000
    310       6.1851      0.00000
    311       6.1997      0.00000
    312       6.2785      0.00000
    313       6.3387      0.00000
    314       6.3948      0.00000
    315       6.4460      0.00000
    316       6.4670      0.00000
    317       6.4861      0.00000
    318       6.4956      0.00000
    319       6.5237      0.00000
    320       6.5398      0.00000
    321       6.5647      0.00000
    322       6.6113      0.00000
    323       6.6477      0.00000
    324       6.6681      0.00000
    325       6.6771      0.00000
    326       6.7299      0.00000
    327       6.8172      0.00000
    328       6.8255      0.00000
    329       6.8374      0.00000
    330       6.8684      0.00000
    331       6.9035      0.00000
    332       6.9332      0.00000
    333       6.9489      0.00000
    334       6.9706      0.00000
    335       7.0399      0.00000
    336       7.0577      0.00000
    337       7.0854      0.00000
    338       7.1117      0.00000
    339       7.1325      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.1740      2.00000
      2     -21.7129      2.00000
      3     -21.6428      2.00000
      4     -21.5741      2.00000
      5     -21.5524      2.00000
      6     -21.5090      2.00000
      7     -21.4856      2.00000
      8     -21.4527      2.00000
      9     -21.4204      2.00000
     10     -21.4110      2.00000
     11     -21.3343      2.00000
     12     -21.3194      2.00000
     13     -21.2230      2.00000
     14     -21.2126      2.00000
     15     -21.1406      2.00000
     16     -21.1093      2.00000
     17     -21.0246      2.00000
     18     -20.9746      2.00000
     19     -20.9346      2.00000
     20     -20.8365      2.00000
     21     -20.8180      2.00000
     22     -20.7712      2.00000
     23     -20.7092      2.00000
     24     -20.6103      2.00000
     25     -20.5934      2.00000
     26     -20.5689      2.00000
     27     -20.4662      2.00000
     28     -20.4378      2.00000
     29     -20.3896      2.00000
     30     -20.3443      2.00000
     31     -20.3095      2.00000
     32     -20.2854      2.00000
     33     -20.2452      2.00000
     34     -20.1719      2.00000
     35     -20.1511      2.00000
     36     -20.1173      2.00000
     37     -20.0833      2.00000
     38     -20.0716      2.00000
     39     -20.0657      2.00000
     40     -20.0563      2.00000
     41     -20.0447      2.00000
     42     -19.9932      2.00000
     43     -19.9644      2.00000
     44     -19.9413      2.00000
     45     -19.9269      2.00000
     46     -19.8868      2.00000
     47     -19.8685      2.00000
     48     -19.8463      2.00000
     49     -19.8340      2.00000
     50     -19.8186      2.00000
     51     -19.8105      2.00000
     52     -19.7952      2.00000
     53     -19.7876      2.00000
     54     -19.7861      2.00000
     55     -19.7778      2.00000
     56     -19.7466      2.00000
     57     -19.7371      2.00000
     58     -19.7241      2.00000
     59     -19.7213      2.00000
     60     -19.7112      2.00000
     61     -19.7092      2.00000
     62     -19.6872      2.00000
     63     -19.6670      2.00000
     64     -19.6557      2.00000
     65     -19.6515      2.00000
     66     -19.6443      2.00000
     67     -19.6241      2.00000
     68     -19.6202      2.00000
     69     -19.4133      2.00000
     70     -19.2570      2.00000
     71     -11.2182      2.00000
     72     -11.1008      2.00000
     73     -11.0446      2.00000
     74     -11.0082      2.00000
     75     -10.9653      2.00000
     76     -10.8013      2.00000
     77     -10.7748      2.00000
     78     -10.7091      2.00000
     79     -10.6278      2.00000
     80     -10.5874      2.00000
     81     -10.4536      2.00000
     82     -10.3779      2.00000
     83     -10.2476      2.00000
     84     -10.2047      2.00000
     85      -9.9665      2.00000
     86      -9.8622      2.00000
     87      -9.7463      2.00000
     88      -9.6237      2.00000
     89      -9.4234      2.00000
     90      -9.4053      2.00000
     91      -9.3310      2.00000
     92      -9.1661      2.00000
     93      -9.0662      2.00000
     94      -9.0410      2.00000
     95      -9.0097      2.00000
     96      -8.9437      2.00000
     97      -8.8605      2.00000
     98      -8.7928      2.00000
     99      -8.6926      2.00000
    100      -8.6772      2.00000
    101      -8.6422      2.00000
    102      -8.5667      2.00000
    103      -8.4865      2.00000
    104      -8.4632      2.00000
    105      -8.3779      2.00000
    106      -8.3579      2.00000
    107      -8.3440      2.00000
    108      -8.2777      2.00000
    109      -8.1998      2.00000
    110      -8.0930      2.00000
    111      -8.0529      2.00000
    112      -7.9677      2.00000
    113      -7.9604      2.00000
    114      -7.9105      2.00000
    115      -7.8399      2.00000
    116      -7.8181      2.00000
    117      -7.8159      2.00000
    118      -7.7814      2.00000
    119      -7.7613      2.00000
    120      -7.7395      2.00000
    121      -7.7143      2.00000
    122      -7.7025      2.00000
    123      -7.6903      2.00000
    124      -7.6485      2.00000
    125      -7.6298      2.00000
    126      -7.6270      2.00000
    127      -7.5873      2.00000
    128      -7.5737      2.00000
    129      -7.5392      2.00000
    130      -7.5158      2.00000
    131      -7.4824      2.00000
    132      -7.4636      2.00000
    133      -7.4414      2.00000
    134      -7.3839      2.00000
    135      -7.3699      2.00000
    136      -7.3641      2.00000
    137      -7.3416      2.00000
    138      -7.1334      2.00000
    139      -6.9521      2.00000
    140      -6.8246      2.00000
    141      -6.7424      2.00000
    142      -6.4214      2.00000
    143      -6.0034      2.00000
    144      -5.8724      2.00000
    145      -5.7842      2.00000
    146      -5.6339      2.00000
    147      -5.6128      2.00000
    148      -5.6035      2.00000
    149      -5.5846      2.00000
    150      -5.5156      2.00000
    151      -5.4791      2.00000
    152      -5.4633      2.00000
    153      -5.4192      2.00000
    154      -5.4109      2.00000
    155      -5.3757      2.00000
    156      -5.3489      2.00000
    157      -5.3252      2.00000
    158      -5.3123      2.00000
    159      -5.2732      2.00000
    160      -5.2503      2.00000
    161      -5.2279      2.00000
    162      -5.2243      2.00000
    163      -5.1897      2.00000
    164      -5.1553      2.00000
    165      -5.1406      2.00000
    166      -5.1289      2.00000
    167      -5.0875      2.00000
    168      -5.0801      2.00000
    169      -5.0637      2.00000
    170      -5.0360      2.00000
    171      -5.0034      2.00000
    172      -4.9762      2.00000
    173      -4.9445      2.00000
    174      -4.9118      2.00000
    175      -4.8723      2.00000
    176      -4.8492      2.00000
    177      -4.8274      2.00000
    178      -4.8156      2.00000
    179      -4.7950      2.00000
    180      -4.7922      2.00000
    181      -4.7511      2.00000
    182      -4.7394      2.00000
    183      -4.7215      2.00000
    184      -4.7070      2.00000
    185      -4.6919      2.00000
    186      -4.6627      2.00000
    187      -4.6415      2.00000
    188      -4.6135      2.00000
    189      -4.5978      2.00000
    190      -4.5582      2.00000
    191      -4.5429      2.00000
    192      -4.5200      2.00000
    193      -4.4769      2.00000
    194      -4.4327      2.00000
    195      -4.4001      2.00000
    196      -4.3763      2.00000
    197      -4.3291      2.00000
    198      -4.3079      2.00000
    199      -4.2976      2.00000
    200      -4.2605      2.00000
    201      -4.2398      2.00000
    202      -4.1902      2.00000
    203      -4.1889      2.00000
    204      -4.1733      2.00000
    205      -4.1502      2.00000
    206      -4.1422      2.00000
    207      -4.1175      2.00000
    208      -4.0988      2.00000
    209      -4.0881      2.00000
    210      -4.0758      2.00000
    211      -4.0667      2.00000
    212      -4.0373      2.00000
    213      -4.0000      2.00000
    214      -3.9923      2.00000
    215      -3.9571      2.00000
    216      -3.9501      2.00000
    217      -3.9368      2.00000
    218      -3.9012      2.00000
    219      -3.8782      2.00000
    220      -3.8556      2.00000
    221      -3.8431      2.00000
    222      -3.8244      2.00000
    223      -3.8087      2.00000
    224      -3.7946      2.00000
    225      -3.7796      2.00000
    226      -3.7686      2.00000
    227      -3.7276      2.00000
    228      -3.7186      2.00000
    229      -3.6966      2.00000
    230      -3.6656      2.00000
    231      -3.6609      2.00000
    232      -3.6328      2.00000
    233      -3.6039      2.00000
    234      -3.5477      2.00000
    235      -3.5435      2.00000
    236      -3.5059      2.00000
    237      -3.4846      2.00000
    238      -3.4358      2.00000
    239      -3.4123      2.00000
    240      -3.3768      2.00000
    241      -3.3646      2.00000
    242      -3.3484      2.00000
    243      -3.3380      2.00000
    244      -3.2818      2.00000
    245      -3.2483      2.00000
    246      -3.2238      2.00000
    247      -3.2173      2.00000
    248      -3.1973      2.00000
    249      -3.1724      2.00000
    250      -3.1431      2.00000
    251      -3.1252      2.00000
    252      -3.1009      2.00000
    253      -3.0942      2.00000
    254      -3.0828      2.00000
    255      -3.0673      2.00000
    256      -3.0465      2.00000
    257      -3.0330      2.00000
    258      -3.0138      2.00000
    259      -2.9923      2.00000
    260      -2.9805      2.00000
    261      -2.9710      2.00000
    262      -2.9550      2.00000
    263      -2.9254      2.00000
    264      -2.8983      2.00000
    265      -2.8544      2.00000
    266      -2.8256      2.00000
    267      -2.8182      2.00000
    268      -2.8068      2.00000
    269      -2.7936      2.00000
    270      -2.7474      2.00000
    271      -2.6997      2.00000
    272      -2.6620      2.00000
    273      -2.6295      2.00000
    274      -2.6074      2.00000
    275      -2.6013      2.00000
    276      -2.5877      2.00000
    277      -2.5578      2.00001
    278      -2.5247      2.00004
    279      -2.4161      2.00076
    280      -2.0340      1.99230
    281       3.3355     -0.00000
    282       3.6857      0.00000
    283       3.9357      0.00000
    284       3.9852      0.00000
    285       4.0224      0.00000
    286       4.0476      0.00000
    287       4.1857      0.00000
    288       4.2424      0.00000
    289       4.5041      0.00000
    290       4.6010      0.00000
    291       4.6924      0.00000
    292       4.7380      0.00000
    293       4.9453      0.00000
    294       5.0879      0.00000
    295       5.2168      0.00000
    296       5.2453      0.00000
    297       5.3628      0.00000
    298       5.3988      0.00000
    299       5.5442      0.00000
    300       5.5610      0.00000
    301       5.6463      0.00000
    302       5.6977      0.00000
    303       5.8547      0.00000
    304       5.9505      0.00000
    305       6.0272      0.00000
    306       6.1169      0.00000
    307       6.1486      0.00000
    308       6.2424      0.00000
    309       6.2485      0.00000
    310       6.2911      0.00000
    311       6.3869      0.00000
    312       6.4109      0.00000
    313       6.4258      0.00000
    314       6.4599      0.00000
    315       6.4736      0.00000
    316       6.5220      0.00000
    317       6.5365      0.00000
    318       6.5780      0.00000
    319       6.5967      0.00000
    320       6.6270      0.00000
    321       6.6734      0.00000
    322       6.6963      0.00000
    323       6.7299      0.00000
    324       6.7599      0.00000
    325       6.7912      0.00000
    326       6.8194      0.00000
    327       6.8411      0.00000
    328       6.8644      0.00000
    329       6.8762      0.00000
    330       6.9020      0.00000
    331       6.9325      0.00000
    332       6.9393      0.00000
    333       6.9517      0.00000
    334       6.9886      0.00000
    335       7.0039      0.00000
    336       7.0159      0.00000
    337       7.0456      0.00000
    338       7.1009      0.00000
    339       7.1679      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
 19.197  26.788  -0.002  -0.001  -0.001  -0.004  -0.002  -0.002
 26.788  37.386  -0.003  -0.001  -0.002  -0.005  -0.002  -0.003
 -0.002  -0.003   4.281  -0.000   0.000   7.984  -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   7.984
 -0.004  -0.005   7.984  -0.000   0.000  14.901  -0.001   0.000
 -0.002  -0.002  -0.000   7.984  -0.000  -0.001  14.900  -0.001
 -0.002  -0.003   0.000  -0.000   7.984   0.000  -0.001  14.900
 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   3.881  -0.116  -0.005  -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  -0.005   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   57472.15609 57295.83002-68785.02731     8.29439   332.55839  -127.09153
  Hartree 67517.85696 67066.16551-56619.50969    35.55981   323.07010   -25.94559
  E(xc)   -2610.95316 -2609.51846 -2610.69900     0.79025    -0.15645    -0.34489
  Local  ************************117510.09748   -18.71161  -657.17008   109.31983
  n-local  -804.08283  -795.66877  -781.39449    -9.43324    -0.64011    -4.17601
  augment   336.61904   331.70678   329.35047    -0.43101     0.18783     3.22891
  Kinetic 10549.90949 10470.22594 10431.59070    -8.37457     2.32501    48.45784
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -16.6552042    -25.5832520    -41.9946581      7.6940197      0.1746902      3.4485475
  in kB      -11.9957715    -18.4261233    -30.2463013      5.5415533      0.1258192      2.4837875
  external PRESSURE =     -20.2227320 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
 -----------------------------------------------------------------------------------------------
   0.522E+01 0.111E+02 0.736E+02   -.477E+01 -.103E+02 -.734E+02   -.451E+00 -.753E+00 -.950E-01   -.121E-03 -.122E-03 -.366E-04
   0.222E+01 0.779E+01 0.231E+03   -.236E+01 -.757E+01 -.231E+03   0.721E-01 -.271E+00 -.367E+00   0.682E-05 -.444E-04 0.235E-03
   0.399E+02 0.575E+02 -.455E+03   -.399E+02 -.584E+02 0.455E+03   -.415E-01 0.997E+00 -.207E+00   -.973E-04 0.238E-04 0.345E-03
   0.226E+01 -.920E+01 0.508E+03   -.259E+01 0.119E+02 -.509E+03   0.319E+00 -.269E+01 0.141E+01   0.573E-04 -.198E-03 0.421E-03
   0.200E+02 -.134E+01 -.755E+02   -.171E+02 0.234E+01 0.762E+02   -.309E+01 -.607E+00 -.140E+01   -.175E-03 -.597E-04 -.438E-04
   0.815E+01 0.273E+00 0.375E+03   -.796E+01 -.100E+00 -.375E+03   -.191E+00 -.157E+00 0.239E+00   -.785E-04 -.734E-04 0.521E-03
   -.108E+02 0.919E+01 -.213E+03   0.435E+01 -.661E+01 0.214E+03   0.670E+01 -.258E+01 -.113E+01   -.869E-04 -.786E-04 0.936E-04
   0.259E+00 -.537E-01 0.746E+02   -.367E+00 -.131E+00 -.743E+02   0.526E-02 -.253E-01 -.175E-01   -.803E-04 0.102E-03 -.340E-04
   -.380E+00 0.564E+01 0.228E+03   0.283E+00 -.528E+01 -.227E+03   0.795E-01 -.354E+00 -.302E+00   -.839E-06 0.515E-04 0.247E-03
   0.265E+02 -.610E+02 -.434E+03   -.282E+02 0.607E+02 0.434E+03   0.169E+01 0.385E+00 0.847E-01   -.112E-03 -.966E-05 0.492E-03
   0.304E+01 -.144E+02 0.509E+03   -.328E+01 0.171E+02 -.511E+03   0.245E+00 -.262E+01 0.156E+01   0.136E-04 0.792E-04 0.238E-03
   0.123E+02 0.280E+01 -.103E+03   -.119E+02 -.318E+01 0.102E+03   -.148E+00 0.242E+00 0.740E+00   -.177E-03 0.792E-04 -.159E-03
   0.662E+01 -.218E+01 0.374E+03   -.656E+01 0.217E+01 -.374E+03   -.714E-01 -.327E-01 0.319E+00   -.815E-04 0.834E-04 0.513E-03
   0.190E+01 0.150E+02 -.272E+03   -.118E+01 -.143E+02 0.272E+03   -.674E+00 -.633E+00 -.100E+01   0.262E-04 0.838E-04 0.975E-05
   -.433E+01 -.163E+01 0.806E+02   0.440E+01 0.121E+01 -.809E+02   -.426E-01 0.387E+00 0.192E+00   0.101E-03 -.128E-03 -.376E-04
   -.640E+01 0.638E+01 0.227E+03   0.640E+01 -.608E+01 -.227E+03   0.769E-01 -.318E+00 0.185E+00   0.132E-05 -.454E-04 0.309E-03
   -.410E+02 0.901E+02 -.490E+03   0.383E+02 -.860E+02 0.488E+03   0.271E+01 -.414E+01 0.236E+01   0.536E-04 0.208E-04 0.375E-03
   -.579E+01 -.440E+01 0.511E+03   0.540E+01 0.717E+01 -.512E+03   0.444E+00 -.278E+01 0.152E+01   0.704E-05 -.166E-03 0.414E-03
   0.304E+00 -.156E+02 -.666E+02   -.966E+00 0.168E+02 0.663E+02   0.460E+00 -.369E+00 0.263E+00   0.219E-03 0.822E-05 -.114E-03
   -.125E+01 0.704E+00 0.381E+03   0.129E+01 -.691E+00 -.380E+03   -.144E-01 0.283E-01 -.385E+00   0.782E-04 -.103E-03 0.566E-03
   -.893E+01 -.220E+02 -.228E+03   0.115E+02 0.219E+02 0.227E+03   -.259E+01 0.163E+00 0.142E+01   0.433E-04 -.529E-04 0.125E-03
   -.327E+01 -.848E+01 0.745E+02   0.308E+01 0.751E+01 -.740E+02   0.133E+00 0.902E+00 -.281E+00   0.740E-04 0.466E-04 0.227E-04
   0.496E-01 0.450E+01 0.232E+03   0.309E+00 -.427E+01 -.232E+03   -.302E+00 -.196E+00 0.191E+00   0.125E-04 0.239E-04 0.327E-03
   -.279E+02 -.709E+02 -.462E+03   0.241E+02 0.726E+02 0.466E+03   0.384E+01 -.167E+01 -.490E+01   0.603E-04 0.516E-04 0.463E-03
   -.653E+01 -.675E+01 0.512E+03   0.600E+01 0.953E+01 -.513E+03   0.568E+00 -.278E+01 0.154E+01   0.234E-04 0.124E-03 0.409E-03
   -.505E+01 0.254E+01 -.104E+03   0.404E+01 -.409E+01 0.102E+03   0.140E+01 0.869E+00 0.236E+01   0.210E-03 0.371E-04 -.820E-04
   -.264E+01 -.645E+01 0.385E+03   0.243E+01 0.608E+01 -.385E+03   0.211E+00 0.377E+00 -.130E+00   0.992E-04 0.998E-04 0.542E-03
   -.311E+02 0.186E+02 -.279E+03   0.274E+02 -.188E+02 0.279E+03   0.366E+01 0.219E+00 0.456E+00   -.681E-04 0.558E-04 0.118E-03
   -.234E+02 0.233E+02 -.547E+03   0.271E+02 -.229E+02 0.545E+03   -.367E+01 -.252E+00 0.280E+01   -.453E-04 -.125E-03 0.679E-03
   -.998E+01 0.645E+02 -.568E+03   0.726E+01 -.635E+02 0.565E+03   0.271E+01 -.112E+01 0.270E+01   0.238E-03 -.434E-04 0.656E-03
   0.276E+02 -.291E+02 -.546E+03   -.208E+02 0.274E+02 0.550E+03   -.688E+01 0.189E+01 -.415E+01   0.283E-03 -.215E-03 0.745E-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   0.772E-04 -.123E-03 0.526E-04
   0.539E+02 -.249E+02 -.116E+03   -.642E+02 0.370E+02 0.129E+03   0.103E+02 -.122E+02 -.130E+02   -.293E-03 -.901E-04 -.120E-03
   0.108E+03 0.540E+01 0.457E+03   -.132E+03 -.712E+01 -.457E+03   0.240E+02 0.175E+01 -.389E+00   -.505E-05 -.106E-03 0.538E-03
   0.804E+02 0.101E+03 -.336E+03   -.886E+02 -.112E+03 0.317E+03   0.821E+01 0.113E+02 0.196E+02   -.837E-04 -.180E-03 0.315E-03
   -.381E+02 0.794E+02 0.862E+03   0.316E+02 -.109E+03 -.848E+03   0.656E+01 0.291E+02 -.146E+02   -.941E-04 -.218E-03 0.273E-04
   -.610E+02 -.284E+02 0.709E+02   0.795E+02 0.380E+02 -.797E+02   -.185E+02 -.977E+01 0.871E+01   -.315E-03 -.176E-03 -.110E-03
   -.858E+02 0.654E+01 0.447E+03   0.107E+03 -.911E+01 -.447E+03   -.211E+02 0.248E+01 -.201E+00   -.484E-04 -.960E-04 0.618E-03
   0.237E+02 -.220E+02 -.616E+03   -.156E+02 0.809E+01 0.633E+03   -.807E+01 0.138E+02 -.172E+02   -.111E-03 0.769E-04 0.601E-03
   0.168E+02 0.975E+02 0.708E+03   -.204E+02 -.120E+03 -.712E+03   0.370E+01 0.230E+02 0.423E+01   -.999E-04 -.810E-04 0.710E-03
   0.593E+02 -.748E+01 -.931E+02   -.736E+02 0.478E+01 0.778E+02   0.138E+02 0.199E+01 0.166E+02   0.309E-03 -.602E-04 -.355E-03
   0.167E+02 -.937E+02 0.640E+03   -.185E+02 0.115E+03 -.636E+03   0.173E+01 -.212E+02 -.456E+01   -.189E-03 -.222E-03 0.501E-03
   0.493E+02 -.828E+02 -.321E+03   -.539E+02 0.997E+02 0.337E+03   0.462E+01 -.169E+02 -.160E+02   -.339E-03 -.223E-03 -.174E-03
   -.213E+02 0.976E+02 0.159E+03   0.281E+02 -.119E+03 -.150E+03   -.678E+01 0.217E+02 -.912E+01   -.601E-04 -.418E-04 0.378E-04
   0.806E+02 0.894E+02 -.857E+03   -.834E+02 -.731E+02 0.888E+03   0.271E+01 -.162E+02 -.306E+02   -.235E-03 0.228E-03 0.622E-03
   -.251E+02 -.453E+02 0.302E+03   0.316E+02 0.585E+02 -.313E+03   -.656E+01 -.132E+02 0.105E+02   -.572E-04 -.144E-03 0.294E-03
   -.609E+02 0.117E+03 -.934E+03   0.661E+02 -.125E+03 0.956E+03   -.530E+01 0.794E+01 -.218E+02   -.561E-04 0.204E-03 0.938E-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   0.262E-03 -.308E-03 0.541E-03
   0.742E+02 -.456E+02 -.691E+02   -.897E+02 0.547E+02 0.784E+02   0.152E+02 -.897E+01 -.975E+01   -.166E-03 0.251E-04 -.181E-03
   0.103E+03 -.305E+00 0.455E+03   -.127E+03 -.116E+01 -.455E+03   0.241E+02 0.153E+01 -.574E+00   0.265E-05 0.173E-03 0.569E-03
   -.740E+02 -.761E+01 -.423E+03   0.922E+02 -.508E+01 0.409E+03   -.183E+02 0.127E+02 0.136E+02   -.357E-04 0.275E-03 0.296E-03
   -.462E+02 0.852E+02 0.860E+03   0.403E+02 -.114E+03 -.844E+03   0.585E+01 0.288E+02 -.160E+02   -.143E-03 0.447E-03 0.249E-03
   -.502E+02 -.412E+02 0.591E+02   0.648E+02 0.518E+02 -.700E+02   -.145E+02 -.105E+02 0.109E+02   -.263E-03 0.208E-03 -.451E-04
   -.893E+02 0.387E+01 0.447E+03   0.111E+03 -.559E+01 -.446E+03   -.219E+02 0.167E+01 -.335E+00   -.602E-04 -.849E-05 0.598E-03
   -.718E+02 0.752E+02 -.704E+03   0.922E+02 -.835E+02 0.722E+03   -.204E+02 0.818E+01 -.172E+02   0.363E-04 0.115E-03 0.276E-03
   0.100E+02 0.949E+02 0.693E+03   -.122E+02 -.118E+03 -.696E+03   0.225E+01 0.232E+02 0.233E+01   -.982E-04 0.332E-03 0.740E-03
   0.440E+02 0.274E+02 -.143E+03   -.553E+02 -.314E+02 0.125E+03   0.116E+02 0.417E+01 0.170E+02   0.195E-03 0.151E-03 -.126E-03
   0.183E+02 -.984E+02 0.647E+03   -.199E+02 0.120E+03 -.643E+03   0.161E+01 -.211E+02 -.391E+01   -.183E-03 0.288E-04 0.442E-03
   0.620E+02 0.836E+01 -.402E+03   -.738E+02 -.635E+01 0.419E+03   0.118E+02 -.201E+01 -.168E+02   -.209E-03 0.114E-03 -.139E-03
   -.355E+02 0.766E+02 0.131E+03   0.449E+02 -.957E+02 -.118E+03   -.935E+01 0.192E+02 -.133E+02   -.563E-04 0.141E-03 -.783E-05
   -.408E+02 -.395E+02 0.345E+03   0.517E+02 0.500E+02 -.361E+03   -.109E+02 -.104E+02 0.158E+02   -.506E-04 0.982E-04 0.376E-03
   -.110E+03 -.655E+02 -.914E+03   0.121E+03 0.726E+02 0.936E+03   -.111E+02 -.712E+01 -.219E+02   -.628E-04 -.353E-03 0.119E-02
   0.688E+02 -.476E+02 0.909E+03   -.902E+02 0.409E+02 -.933E+03   0.214E+02 0.663E+01 0.247E+02   0.257E-04 -.624E-04 0.420E-03
   0.513E+02 -.182E+02 -.119E+03   -.644E+02 0.319E+02 0.134E+03   0.132E+02 -.138E+02 -.145E+02   0.342E-03 -.139E-03 -.218E-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   0.103E-03 -.934E-04 0.696E-03
   -.154E+02 0.112E+03 -.348E+03   0.514E+01 -.127E+03 0.329E+03   0.102E+02 0.149E+02 0.188E+02   0.337E-03 -.313E-04 0.310E-03
   -.575E+02 0.824E+02 0.855E+03   0.542E+02 -.111E+03 -.839E+03   0.330E+01 0.289E+02 -.167E+02   0.236E-03 -.211E-03 0.656E-04
   -.790E+02 -.450E+02 0.115E+03   0.971E+02 0.565E+02 -.129E+03   -.180E+02 -.115E+02 0.134E+02   0.111E-03 -.187E-03 -.495E-04
   -.326E+02 0.437E+02 0.344E+03   0.398E+02 -.561E+02 -.328E+03   -.714E+01 0.123E+02 -.157E+02   0.117E-04 -.117E-03 0.499E-03
   -.673E+02 -.107E+03 -.489E+03   0.769E+02 0.131E+03 0.483E+03   -.969E+01 -.239E+02 0.598E+01   -.250E-03 -.386E-03 0.541E-03
   0.554E-02 0.701E+02 0.696E+03   0.417E+00 -.869E+02 -.699E+03   -.350E+00 0.168E+02 0.354E+01   0.200E-03 -.106E-03 0.515E-03
   0.104E+02 0.634E+02 -.128E+03   -.148E+02 -.793E+02 0.114E+03   0.551E+01 0.155E+02 0.124E+02   -.300E-03 -.133E-03 0.245E-03
   0.549E+01 -.823E+02 0.642E+03   -.830E+01 0.102E+03 -.637E+03   0.275E+01 -.197E+02 -.502E+01   0.708E-04 -.264E-03 0.733E-03
   -.889E+01 -.146E+03 -.322E+03   0.186E+01 0.167E+03 0.336E+03   0.697E+01 -.213E+02 -.134E+02   0.430E-03 -.223E-03 -.433E-04
   -.312E+02 0.591E+02 0.146E+03   0.364E+02 -.742E+02 -.134E+03   -.525E+01 0.152E+02 -.119E+02   0.137E-05 -.487E-04 0.261E-03
   0.123E+02 0.209E+03 -.906E+03   -.188E+02 -.231E+03 0.922E+03   0.644E+01 0.221E+02 -.161E+02   0.212E-03 0.130E-03 0.773E-03
   -.150E+02 -.616E+02 0.290E+03   0.184E+02 0.779E+02 -.299E+03   -.336E+01 -.163E+02 0.891E+01   0.965E-04 -.119E-03 0.268E-03
   0.749E+02 0.127E+03 -.990E+03   -.872E+02 -.130E+03 0.102E+04   0.123E+02 0.279E+01 -.287E+02   0.271E-03 0.965E-04 0.697E-03
   0.709E+02 -.472E+02 0.904E+03   -.930E+02 0.413E+02 -.928E+03   0.222E+02 0.591E+01 0.238E+02   0.176E-04 -.395E-03 0.697E-03
   0.445E+02 -.583E+02 -.111E+03   -.556E+02 0.705E+02 0.127E+03   0.109E+02 -.121E+02 -.155E+02   0.326E-03 0.108E-03 -.304E-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   0.126E-03 0.198E-03 0.780E-03
   -.113E+02 0.719E+01 -.490E+03   0.125E+02 -.226E+02 0.480E+03   -.121E+01 0.154E+02 0.100E+02   -.141E-04 0.766E-04 0.422E-03
   -.549E+02 0.820E+02 0.856E+03   0.506E+02 -.111E+03 -.839E+03   0.438E+01 0.289E+02 -.167E+02   0.228E-03 0.444E-03 0.373E-03
   -.613E+02 -.366E+02 0.802E+02   0.764E+02 0.487E+02 -.931E+02   -.151E+02 -.119E+02 0.128E+02   0.129E-03 0.204E-03 0.780E-04
   -.507E+02 0.348E+02 0.358E+03   0.613E+02 -.466E+02 -.345E+03   -.106E+02 0.117E+02 -.134E+02   0.363E-04 0.514E-04 0.501E-03
   -.102E+03 0.586E+02 -.648E+03   0.119E+03 -.667E+02 0.656E+03   -.169E+02 0.806E+01 -.811E+01   -.178E-03 0.152E-03 0.361E-03
   0.449E+01 0.491E+02 0.701E+03   -.456E+01 -.641E+02 -.705E+03   0.145E+00 0.150E+02 0.374E+01   0.170E-03 0.311E-03 0.495E-03
   0.475E+02 0.621E+02 -.185E+03   -.621E+02 -.756E+02 0.170E+03   0.136E+02 0.138E+02 0.172E+02   -.214E-04 0.176E-03 -.356E-03
   0.117E+01 -.921E+02 0.655E+03   -.334E+01 0.113E+03 -.651E+03   0.209E+01 -.205E+02 -.403E+01   0.866E-04 0.376E-04 0.603E-03
   0.236E+02 0.153E+02 -.388E+03   -.337E+02 -.892E+01 0.400E+03   0.997E+01 -.636E+01 -.121E+02   0.200E-03 0.146E-03 -.359E-04
   -.362E+02 0.227E+02 0.127E+03   0.460E+02 -.301E+02 -.112E+03   -.973E+01 0.742E+01 -.145E+02   -.165E-04 0.150E-03 0.212E-03
   0.429E+02 -.113E+03 -.641E+03   -.597E+02 0.113E+03 0.623E+03   0.168E+02 0.340E-01 0.187E+02   0.429E-03 -.811E-04 0.109E-02
   -.235E+02 -.528E+02 0.301E+03   0.292E+02 0.659E+02 -.313E+03   -.567E+01 -.131E+02 0.112E+02   0.774E-04 0.127E-03 0.340E-03
   0.587E+02 -.145E+03 -.798E+03   -.385E+02 0.136E+03 0.792E+03   -.202E+02 0.917E+01 0.535E+01   -.791E-04 -.486E-04 0.105E-02
   0.347E+02 0.108E+03 -.913E+03   -.387E+02 -.111E+03 0.927E+03   0.403E+01 0.301E+01 -.140E+02   0.414E-03 -.184E-03 0.116E-02
   -.508E+01 -.540E+01 -.492E+03   -.150E+02 0.298E+02 0.484E+03   0.201E+02 -.243E+02 0.783E+01   0.564E-03 -.297E-03 0.660E-03
   -.938E+02 -.169E+03 -.941E+03   0.125E+03 0.163E+03 0.965E+03   -.308E+02 0.519E+01 -.242E+02   -.127E-03 -.119E-03 0.594E-03
   -.934E+02 0.106E+02 -.920E+03   0.115E+03 0.206E+02 0.931E+03   -.215E+02 -.312E+02 -.103E+02   -.521E-03 -.316E-04 0.153E-02
   0.961E+02 -.160E+03 -.707E+03   -.108E+03 0.187E+03 0.684E+03   0.118E+02 -.267E+02 0.232E+02   -.928E-04 -.104E-03 0.749E-03
   -.106E+03 0.658E+02 -.921E+03   0.926E+02 -.880E+02 0.948E+03   0.139E+02 0.222E+02 -.264E+02   0.309E-03 -.463E-03 0.571E-03
   0.167E+03 -.967E+02 -.874E+03   -.201E+03 0.951E+02 0.863E+03   0.342E+02 0.158E+01 0.106E+02   -.727E-04 -.613E-03 0.489E-03
   -.121E+02 -.495E+02 0.133E+03   0.143E+02 0.564E+02 -.133E+03   -.212E+01 -.687E+01 -.535E+00   0.909E-05 0.578E-05 0.905E-05
   -.437E+02 -.177E+02 0.210E+03   0.475E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.707E+01   -.314E-04 -.622E-04 -.428E-04
   -.197E+02 -.467E+02 0.140E+03   0.228E+02 0.532E+02 -.140E+03   -.307E+01 -.656E+01 0.128E+00   0.606E-04 0.132E-03 0.725E-04
   -.431E+02 -.137E+02 0.210E+03   0.469E+02 0.156E+02 -.218E+03   -.373E+01 -.196E+01 0.720E+01   -.742E-04 0.679E-04 0.485E-04
   -.144E+02 -.492E+02 0.135E+03   0.167E+02 0.560E+02 -.134E+03   -.229E+01 -.675E+01 -.478E+00   0.220E-04 0.197E-04 0.448E-04
   -.409E+02 -.152E+02 0.212E+03   0.442E+02 0.173E+02 -.219E+03   -.327E+01 -.211E+01 0.739E+01   0.263E-04 -.714E-04 -.369E-05
   -.169E+02 -.485E+02 0.136E+03   0.195E+02 0.552E+02 -.135E+03   -.259E+01 -.670E+01 -.328E+00   0.155E-05 -.559E-05 0.990E-04
   -.418E+02 -.148E+02 0.211E+03   0.451E+02 0.168E+02 -.219E+03   -.338E+01 -.199E+01 0.737E+01   0.382E-04 0.622E-04 0.313E-04
   -.318E+02 0.429E+02 -.300E+02   0.373E+02 -.463E+02 0.257E+02   -.548E+01 0.350E+01 0.431E+01   0.113E-03 -.599E-04 0.166E-04
   0.472E+02 0.540E+02 -.951E+02   -.531E+02 -.586E+02 0.918E+02   0.590E+01 0.461E+01 0.330E+01   0.651E-05 0.853E-04 0.106E-03
   0.505E+02 -.752E+02 -.148E+03   -.557E+02 0.816E+02 0.148E+03   0.528E+01 -.635E+01 0.273E+00   0.534E-04 -.570E-04 0.957E-04
   -.249E+02 0.760E+02 -.160E+03   0.274E+02 -.837E+02 0.160E+03   -.245E+01 0.777E+01 -.369E+00   -.823E-04 0.801E-04 0.215E-03
   0.310E+02 0.347E+00 -.196E+03   -.354E+02 -.340E+01 0.203E+03   0.430E+01 0.305E+01 -.638E+01   -.734E-05 -.330E-04 0.130E-03
   -.876E+02 -.344E+02 -.144E+03   0.955E+02 0.380E+02 0.143E+03   -.759E+01 -.361E+01 0.941E+00   -.348E-04 -.137E-03 0.104E-03
   -.233E+02 -.390E+02 -.191E+03   0.277E+02 0.410E+02 0.198E+03   -.415E+01 -.215E+01 -.714E+01   0.611E-04 -.106E-03 0.804E-05
   0.516E+02 -.656E+02 -.195E+03   -.538E+02 0.684E+02 0.201E+03   0.217E+01 -.302E+01 -.656E+01   -.196E-04 -.511E-04 0.161E-03
 -----------------------------------------------------------------------------------------------
   -.105E+03 -.778E+02 0.635E+02   0.554E-12 -.369E-12 0.321E-11   0.105E+03 0.779E+02 -.635E+02   0.208E-02 -.249E-02 0.365E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.21358      1.26639      9.04507         0.001500      0.101692      0.144197
      3.60745      1.20693      7.19747        -0.073017     -0.054878      0.004998
      2.94241      0.86357     14.26365        -0.006767      0.008529      0.008488
      0.94443      3.87244      3.50819        -0.011881     -0.033724      0.050720
      0.87618      3.72096     10.83849        -0.214637      0.389241     -0.654378
      3.39064      3.61268      5.35788        -0.005360      0.015254     -0.004163
      3.33137      3.37073     12.57497         0.218444     -0.008570     -0.266319
      1.22142      6.14950      8.95038        -0.103400     -0.210167      0.267942
      3.66488      6.08197      7.18600        -0.017709      0.003878      0.118556
      3.13592      5.77913     14.39680        -0.027896      0.027530      0.000061
      1.07195      8.73013      3.43572         0.003524     -0.002719      0.048715
      0.82611      8.53496     10.86184         0.284447     -0.143586      0.023969
      3.47007      8.49364      5.35472        -0.006140     -0.040477     -0.007154
      3.33725      8.18933     12.63006         0.039925      0.088945     -0.130977
      6.05402      1.68671      9.06180         0.028505     -0.033657     -0.134150
      8.43817      0.96283      7.22206         0.074546     -0.017922     -0.027607
      7.88237      1.22024     14.48063        -0.015634      0.001128     -0.013670
      5.77992      3.59475      3.48153         0.051584     -0.013111      0.062450
      5.81259      4.13731     10.80144        -0.202609      0.827582     -0.081177
      8.21829      3.38571      5.37797         0.024022      0.040525     -0.006251
      8.13785      3.44898     12.56355        -0.032395      0.022686     -0.051484
      6.12592      6.61369      9.02469        -0.058864     -0.069663      0.191374
      8.50051      5.89070      7.14882         0.056371      0.031169      0.099302
      7.91418      6.43232     15.32383         0.047716      0.054296     -0.029707
      5.85112      8.47203      3.45956         0.038511     -0.000635      0.079250
      5.71534      9.01134     10.85393         0.392242     -0.676628      0.641150
      8.31669      8.28469      5.30648        -0.000786      0.006800     -0.030812
      8.15434      8.34131     12.78669        -0.024631      0.016513     -0.036044
      9.38447      3.79018     15.25433        -0.022321      0.073920     -0.008908
      5.23619      2.22170     15.27779        -0.012673     -0.057684      0.006336
      5.65104      4.99877     16.78865        -0.060369      0.138080      0.387089
      0.66226      0.16681      2.42295        -0.010116     -0.011649     -0.011186
      0.75887      0.29854     10.27441        -0.105572      0.005557     -0.084492
      2.90234      2.36454      6.28998         0.001383      0.026094     -0.002215
      2.93928      1.80131     12.91689         0.038887      0.085795      0.050020
      1.46938      2.63659      2.52250         0.009939      0.029191     -0.018025
      1.48663      2.71351      9.72389        -0.035469     -0.191472     -0.144686
      4.03951      4.78911      6.27773         0.019980     -0.092938     -0.044469
      3.43015      4.26977     13.93569         0.006059     -0.114921      0.015502
      4.49760      3.02877      4.31449         0.042361     -0.020924     -0.026976
      4.33448      3.67200     11.26242        -0.503245     -0.709399      1.319488
      2.13493      4.26225      4.55615        -0.054532      0.021799     -0.017199
      1.90411      3.95920     12.02910         0.000555      0.033152      0.083525
      2.56977      0.70314      8.34894         0.042118     -0.007061     -0.052950
      1.46218      0.69769     14.92398        -0.058641      0.028801      0.009533
      0.10127      1.42851      7.87645        -0.050161      0.018888     -0.063233
      8.74188      2.26062     15.42901        -0.061939     -0.012793      0.057642
      0.45962      5.08884      2.57202        -0.005532     -0.000742     -0.002845
      0.65559      5.15467     10.10537        -0.254132      0.169567     -0.445689
      2.96912      7.25033      6.28584        -0.016954      0.066969     -0.045780
      3.67351      6.70482     13.17149         0.007402      0.005006     -0.082236
      1.58035      7.44972      2.50044         0.007480     -0.013857     -0.014597
      1.36834      7.60243      9.65692        -0.027685      0.112081      0.008788
      4.07443      9.68731      6.28742         0.020143     -0.048767     -0.015764
      3.64562      9.20057     13.86391         0.034403     -0.066675      0.034985
      4.60886      7.90561      4.34981         0.031235      0.003172     -0.012336
      4.25067      8.49844     11.33230         0.261466      0.120902     -0.250990
      2.24022      9.12930      4.50392        -0.039764      0.024353     -0.012837
      1.78933      8.42629     12.17568        -0.029404      0.000771     -0.009590
      2.66471      5.64461      8.39878         0.065858      0.023949     -0.097793
      0.24468      6.27738      7.66230        -0.022969      0.060480     -0.102232
      8.98408      5.26845     15.90967        -0.129049     -0.002048      0.023513
      5.40179      9.64412      2.45033         0.005159     -0.013281     -0.020724
      5.57307      0.80063     10.34514         0.086293     -0.046409      0.216412
      7.93010      1.91788      6.01076        -0.028568      0.041060      0.002530
      7.61265      1.97044     13.04271        -0.027969      0.037603      0.027280
      6.30340      2.32626      2.53849        -0.015120      0.013546     -0.014984
      6.38445      3.18246      9.61212         0.082141     -0.084180      0.144573
      8.53081      4.35370      6.64493        -0.009845     -0.106803     -0.072501
      8.96224      4.18647     13.73175        -0.023985      0.020713     -0.075943
      9.46665      3.22759      4.35691         0.071998     -0.026308     -0.037972
      9.18737      3.20005     11.41404         1.076295     -0.342779     -1.693186
      6.94432      3.96806      4.55966        -0.063328      0.015926     -0.023990
      6.85494      4.26396     12.05049        -0.056685      0.002784     -0.052820
      7.35881      0.96868      8.43178        -0.072010      0.019955      0.040408
      6.46541      1.07461     15.30996        -0.024565      0.059786     -0.021129
      4.91743      1.83061      7.91856         0.047772      0.006965      0.043054
      3.80267      1.48815     15.51299        -0.032628     -0.003905     -0.008437
      5.36508      4.78358      2.47861        -0.008100      0.009334     -0.039280
      5.69316      5.66081     10.26478        -0.199996      0.088077     -0.385445
      8.01512      6.79763      5.89224        -0.031777      0.055665     -0.034484
      8.07993      7.00601     13.76292        -0.006475      0.011409     -0.077764
      6.34351      7.18914      2.52059         0.008202      0.007783     -0.017835
      6.28342      8.11344      9.62901        -0.012851      0.103711     -0.100071
      8.63301      9.22321      6.59846         0.008432     -0.045371     -0.018236
      8.55960      9.54714     13.94495         0.102041     -0.045670     -0.021559
      9.56397      8.15141      4.28599         0.080585     -0.023668     -0.025428
      9.09184      8.09275     11.38789        -0.979787      0.344832      2.144438
      7.04670      8.88143      4.49138        -0.079692      0.044863     -0.042397
      6.72136      8.83840     12.16638        -0.071080      0.005245     -0.074541
      7.52852      6.07982      8.43060        -0.002056     -0.013673     -0.049641
      6.44192      5.76711     15.51902        -0.031725      0.057675      0.082506
      5.03364      6.65883      7.83177        -0.021671      0.018204     -0.088980
      3.99015      5.85847     15.80095         0.050968      0.149529      0.258558
      5.33545      3.44698     16.31168         0.018933     -0.021414     -0.061396
      5.25063      2.68802     13.68622         0.007890      0.014243     -0.000911
      8.16445      7.65909     16.38871         0.002148     -0.022393      0.035369
      1.16952      3.60293     15.76453         0.030956      0.012921      0.018045
      1.65065      6.34640     14.72879        -0.238247      0.089877     -0.111734
      6.84051      4.75804     17.94478         0.139128     -0.014199      0.073505
      4.56223      5.64619     17.96037         0.192129     -0.104557     -0.461639
      0.96997      1.11061      2.51920         0.001962     -0.015780     -0.006013
      1.91101      2.92067      1.70578         0.006098     -0.015771      0.006921
      0.89969      5.98315      2.57297         0.006784      0.002109     -0.000568
      2.01151      7.69841      1.66639        -0.001861     -0.011977      0.024391
      5.73694      0.83651      2.53741         0.005083     -0.011088     -0.021067
      6.67964      2.59178      1.68331         0.003025     -0.010737      0.008997
      5.73957      5.70577      2.54378         0.014034      0.012206     -0.001481
      6.73312      7.44186      1.66745         0.008728     -0.018513      0.018266
      5.95188      2.23348     13.16594        -0.008574      0.058018     -0.023293
      0.77231      0.14753     14.50643        -0.014540     -0.010820     -0.010510
      7.52989      8.39356     16.33011         0.056289      0.028467      0.047833
      1.44274      2.66294     15.79494         0.058433     -0.005516      0.016561
      1.16646      5.96982     15.48411        -0.094894     -0.002636      0.073219
      7.69841      5.18085     17.81187         0.282174     -0.020760     -0.092466
      5.04595      5.88561     18.76133         0.200697     -0.146632      0.305383
      3.67869      6.26890     16.65580        -0.044700     -0.175293     -0.496498
 -----------------------------------------------------------------------------------
    total drift:                                0.060267      0.057293      0.023807


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -846.2521020515 eV

  energy  without entropy=     -846.2642792348  energy(sigma->0) =     -846.25616111
 


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




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



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   0.986   0.503   2.120
    4        0.627   0.982   0.503   2.113
    5        0.625   0.999   0.533   2.157
    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        0.631   0.997   0.513   2.140
   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   0.522   2.141
   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   2.041
   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   2.224
   22        0.619   0.988   0.526   2.134
   23        0.621   0.989   0.524   2.133
   24        0.618   0.936   0.460   2.014
   25        0.629   0.983   0.500   2.112
   26        0.615   0.966   0.502   2.083
   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   0.966   0.488   2.076
   31        0.597   0.889   0.432   1.918
   32        1.238   2.973   0.009   4.220
   33        1.232   2.999   0.005   4.236
   34        1.235   2.987   0.006   4.228
   35        1.237   2.976   0.006   4.219
   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   3.007   0.006   4.250
   40        1.235   2.990   0.006   4.230
   41        1.234   2.975   0.005   4.214
   42        1.234   2.991   0.005   4.230
   43        1.237   3.011   0.006   4.254
   44        1.235   2.991   0.006   4.232
   45        1.239   2.972   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   4.240
   58        1.234   2.992   0.005   4.231
   59        1.233   2.994   0.005   4.232
   60        1.236   2.989   0.006   4.230
   61        1.233   3.001   0.005   4.240
   62        1.240   2.951   0.006   4.197
   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        1.243   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   4.259
   73        1.232   2.996   0.005   4.233
   74        1.238   2.997   0.006   4.241
   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        1.242   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        1.233   2.998   0.006   4.237
   85        1.232   2.999   0.005   4.236
   86        1.232   2.948   0.005   4.185
   87        1.229   3.009   0.004   4.242
   88        1.239   2.949   0.005   4.193
   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   2.968   0.006   4.214
   93        1.231   3.007   0.005   4.242
   94        1.237   2.992   0.009   4.237
   95        1.227   2.997   0.004   4.229
   96        1.245   2.979   0.010   4.235
   97        1.245   2.952   0.011   4.207
   98        1.245   2.959   0.011   4.215
   99        1.243   2.968   0.011   4.221
  100        1.244   2.957   0.011   4.211
  101        1.248   2.941   0.011   4.200
  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        0.156   0.006   0.000   0.163
  117        0.139   0.006   0.000   0.145
--------------------------------------------------
tot         108.09  239.25   16.07  363.41
 

 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):     1078.379
                            User time (sec):      909.124
                          System time (sec):      169.255
                         Elapsed time (sec):     1078.542
  
                   Maximum memory used (kb):      942756.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       280785
                          Major page faults:            0
                 Voluntary context switches:        22149