iterations/neb0_image04_iter38_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  08:15:04
 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  0.126  0.129  0.386-  46 1.62  37 1.62  44 1.63  33 1.63
   2  0.372  0.123  0.307-  77 1.62  54 1.63  44 1.63  34 1.63
   3  0.303  0.088  0.609-  55 1.62  45 1.63  78 1.64  35 1.64
   4  0.099  0.396  0.150-  48 1.61  71 1.62  42 1.63  36 1.67
   5  0.092  0.381  0.462-  43 1.60  37 1.62  49 1.63  72 1.63
   6  0.350  0.370  0.229-  42 1.63  38 1.63  40 1.63  34 1.63
   7  0.344  0.347  0.537-  39 1.64  43 1.64  35 1.65  41 1.68
   8  0.127  0.630  0.382-  61 1.62  53 1.62  60 1.63  49 1.63
   9  0.378  0.623  0.307-  93 1.62  38 1.62  50 1.63  60 1.63
  10  0.336  0.590  0.620-  39 1.62  99 1.63  51 1.65  94 1.67
  11  0.112  0.895  0.147-  32 1.61  87 1.62  58 1.63  52 1.67
  12  0.087  0.875  0.463-  53 1.62  33 1.62  88 1.63  59 1.63
  13  0.358  0.871  0.228-  58 1.62  56 1.63  54 1.63  50 1.63
  14  0.345  0.838  0.539-  55 1.62  51 1.62  57 1.63  59 1.64
  15  0.623  0.172  0.387-  75 1.62  77 1.62  68 1.63  64 1.63
  16  0.868  0.098  0.308-  46 1.62  75 1.62  85 1.62  65 1.62
  17  0.813  0.122  0.617-  66 1.64  76 1.65  47 1.65  86 1.66
  18  0.595  0.368  0.148-  79 1.61  73 1.63  40 1.63  67 1.67
  19  0.598  0.424  0.461-  41 1.62  80 1.62  68 1.63  74 1.63
  20  0.845  0.346  0.229-  71 1.62  73 1.62  65 1.62  69 1.62
  21  0.837  0.353  0.536-  72 1.57  74 1.60  70 1.61  66 1.64
  22  0.630  0.678  0.385-  91 1.61  93 1.62  80 1.62  84 1.62
  23  0.874  0.603  0.305-  69 1.62  91 1.62  61 1.62  81 1.62
  24  0.820  0.658  0.651-  92 1.62  97 1.63  82 1.65  62 1.68
  25  0.602  0.868  0.148-  63 1.61  56 1.63  89 1.63  83 1.66
  26  0.588  0.924  0.463-  84 1.62  64 1.62  57 1.62  90 1.67
  27  0.855  0.849  0.226-  87 1.62  89 1.62  81 1.63  85 1.63
  28  0.840  0.856  0.545-  90 1.64  82 1.64  88 1.68  86 1.72
  29  0.965  0.387  0.651-  98 1.62  70 1.63  62 1.67  47 1.67
  30  0.541  0.216  0.649-  95 1.60  78 1.62  96 1.65  76 1.66
  31  0.575  0.508  0.698-  95 1.63  92 1.63  94 1.66 100 1.67
  32  0.070  0.016  0.103- 102 1.00  11 1.61
  33  0.080  0.030  0.438-  12 1.62   1 1.63
  34  0.300  0.242  0.268-   2 1.63   6 1.63
  35  0.302  0.187  0.552-   3 1.64   7 1.65
  36  0.153  0.270  0.108- 103 0.97   4 1.67
  37  0.154  0.277  0.415-   1 1.62   5 1.62
  38  0.416  0.490  0.268-   9 1.62   6 1.63
  39  0.359  0.436  0.596-  10 1.62   7 1.64
  40  0.463  0.310  0.184-   6 1.63  18 1.63
  41  0.447  0.376  0.481-  19 1.62   7 1.68
  42  0.221  0.436  0.194-   6 1.63   4 1.63
  43  0.197  0.407  0.514-   5 1.60   7 1.64
  44  0.266  0.071  0.356-   1 1.63   2 1.63
  45  0.151  0.072  0.637- 111 0.98   3 1.63
  46  0.012  0.146  0.336-  16 1.62   1 1.62
  47  0.895  0.231  0.658-  17 1.65  29 1.67
  48  0.049  0.521  0.110- 104 1.00   4 1.61
  49  0.069  0.528  0.431-   5 1.63   8 1.63
  50  0.307  0.743  0.268-   9 1.63  13 1.63
  51  0.383  0.688  0.566-  14 1.62  10 1.65
  52  0.164  0.763  0.107- 105 0.97  11 1.67
  53  0.142  0.779  0.412-  12 1.62   8 1.62
  54  0.420  0.993  0.268-   2 1.63  13 1.63
  55  0.375  0.944  0.591-   3 1.62  14 1.62
  56  0.475  0.810  0.186-  13 1.63  25 1.63
  57  0.438  0.871  0.484-  26 1.62  14 1.63
  58  0.232  0.936  0.192-  13 1.62  11 1.63
  59  0.186  0.863  0.520-  12 1.63  14 1.64
  60  0.275  0.578  0.358-   8 1.63   9 1.63
  61  0.027  0.643  0.327-  23 1.62   8 1.62
  62  0.924  0.538  0.679-  29 1.67  24 1.68
  63  0.556  0.989  0.104- 106 1.00  25 1.61
  64  0.574  0.081  0.441-  26 1.62  15 1.63
  65  0.816  0.196  0.256-  16 1.62  20 1.62
  66  0.784  0.201  0.556-  21 1.64  17 1.64
  67  0.649  0.238  0.108- 107 0.97  18 1.67
  68  0.657  0.326  0.410-  15 1.63  19 1.63
  69  0.877  0.446  0.283-  23 1.62  20 1.62
  70  0.921  0.429  0.586-  21 1.61  29 1.63
  71  0.973  0.330  0.186-  20 1.62   4 1.62
  72  0.945  0.327  0.487-  21 1.57   5 1.63
  73  0.714  0.406  0.194-  20 1.62  18 1.63
  74  0.705  0.436  0.514-  21 1.60  19 1.63
  75  0.757  0.098  0.360-  15 1.62  16 1.62
  76  0.667  0.101  0.651-  17 1.65  30 1.66
  77  0.506  0.187  0.338-  15 1.62   2 1.62
  78  0.393  0.147  0.662-  30 1.62   3 1.64
  79  0.552  0.490  0.106- 108 1.00  18 1.61
  80  0.586  0.580  0.438-  19 1.62  22 1.62
  81  0.824  0.697  0.251-  23 1.62  27 1.63
  82  0.837  0.719  0.585-  28 1.64  24 1.65
  83  0.653  0.737  0.107- 109 0.97  25 1.66
  84  0.647  0.832  0.411-  26 1.62  22 1.62
  85  0.888  0.945  0.282-  16 1.62  27 1.63
  86  0.886  0.979  0.594-  17 1.66  28 1.72
  87  0.983  0.835  0.183-  27 1.62  11 1.62
  88  0.935  0.829  0.486-  12 1.63  28 1.68
  89  0.725  0.910  0.192-  27 1.62  25 1.63
  90  0.692  0.907  0.519-  28 1.64  26 1.67
  91  0.774  0.623  0.360-  22 1.61  23 1.62
  92  0.673  0.581  0.651-  24 1.62  31 1.63
  93  0.518  0.682  0.334-  22 1.62   9 1.62
  94  0.431  0.586  0.679-  31 1.66  10 1.67
  95  0.555  0.343  0.692-  30 1.60  31 1.63
  96  0.542  0.269  0.583- 110 0.98  30 1.65
  97  0.829  0.779  0.699- 112 0.97  24 1.63
  98  0.122  0.366  0.673- 113 0.98  29 1.62
  99  0.181  0.646  0.631- 114 0.97  10 1.63
 100  0.655  0.511  0.762- 115 0.98  31 1.67
 101  0.414  0.647  0.784- 117 0.94 116 0.96
 102  0.101  0.113  0.107-  32 1.00
 103  0.198  0.299  0.073-  36 0.97
 104  0.094  0.613  0.110-  48 1.00
 105  0.208  0.789  0.071-  52 0.97
 106  0.591  0.085  0.108-  63 1.00
 107  0.687  0.265  0.072-  67 0.97
 108  0.591  0.585  0.108-  79 1.00
 109  0.693  0.763  0.071-  83 0.97
 110  0.615  0.227  0.560-  96 0.98
 111  0.081  0.014  0.619-  45 0.98
 112  0.769  0.858  0.695-  97 0.97
 113  0.149  0.269  0.675-  98 0.98
 114  0.121  0.613  0.661-  99 0.97
 115  0.753  0.532  0.763- 100 0.98
 116  0.501  0.613  0.798- 101 0.96
 117  0.412  0.649  0.744- 101 0.94
 
  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)
     0.126375450  0.128919810  0.385945400
     0.372044600  0.122818360  0.307081140
     0.302523360  0.087864000  0.608764120
     0.098754660  0.396363280  0.149605890
     0.091750500  0.380817380  0.462496790
     0.349793920  0.369705280  0.228559080
     0.343894050  0.347106960  0.536687300
     0.127180760  0.630044270  0.381903530
     0.377937440  0.623114260  0.306591650
     0.336153800  0.589838690  0.619666780
     0.111841320  0.894877960  0.146512900
     0.086612610  0.874849490  0.463493530
     0.357945350  0.870609010  0.228424420
     0.344878580  0.837650120  0.539471630
     0.623120740  0.172055220  0.386659330
     0.867791580  0.097768140  0.308130770
     0.812579110  0.122443770  0.616954080
     0.594991240  0.367865590  0.148467950
     0.598344300  0.423545010  0.460915150
     0.845226950  0.346413570  0.229416780
     0.836878820  0.353112570  0.535967710
     0.630499440  0.677681050  0.385075330
     0.874189030  0.603484920  0.305004830
     0.819911630  0.657618810  0.650691470
     0.602297830  0.868391200  0.147530340
     0.588364490  0.923737220  0.463155620
     0.855324540  0.849165190  0.226365170
     0.840066940  0.856139570  0.544693350
     0.965387070  0.387252470  0.650757270
     0.540886190  0.215695780  0.649333300
     0.575095070  0.507973690  0.698317400
     0.069797280  0.016076620  0.103283030
     0.079711850  0.029595340  0.438419330
     0.299683470  0.241616580  0.268345370
     0.302273680  0.186879390  0.552261740
     0.152627170  0.269535860  0.107532220
     0.154396910  0.277429470  0.414920370
     0.416383490  0.490435990  0.267822790
     0.358654740  0.436136090  0.595573050
     0.463395240  0.309782700  0.184022700
     0.446654460  0.375793310  0.480591990
     0.220928500  0.436366630  0.194337700
     0.196781720  0.406822370  0.513689340
     0.265553040  0.071117070  0.356231120
     0.150609430  0.071827280  0.636842930
     0.012226590  0.145558030  0.336063180
     0.895438660  0.231424390  0.658436410
     0.049001660  0.521195200  0.109646240
     0.069113070  0.527951150  0.431203830
     0.306536350  0.743015770  0.268168910
     0.382806290  0.688298790  0.565937930
     0.164015340  0.763477170  0.106590760
     0.142258330  0.779149460  0.412061900
     0.419967880  0.993107300  0.268236470
     0.374916250  0.944038860  0.591351080
     0.474812960  0.810262580  0.185530300
     0.438054170  0.871101010  0.483574700
     0.231734160  0.935842340  0.192108360
     0.185933250  0.862839250  0.519509450
     0.275296870  0.578229810  0.358358600
     0.026943220  0.643167600  0.326922520
     0.923519740  0.538339840  0.679075660
     0.556186430  0.988675300  0.104451720
     0.573763750  0.081122520  0.441438260
     0.815651800  0.195778470  0.256427260
     0.784465020  0.200636480  0.556038840
     0.648713400  0.237688230  0.108214840
     0.657030600  0.325555300  0.410149520
     0.877298620  0.445752450  0.283496540
     0.920826220  0.429211660  0.585916200
     0.973337730  0.330186080  0.185833320
     0.944677150  0.327359510  0.487063690
     0.714486690  0.406175750  0.194487420
     0.704519760  0.436061100  0.514453490
     0.757023620  0.098367930  0.359767150
     0.666980120  0.101104010  0.651409150
     0.506479600  0.186823210  0.337860890
     0.392851450  0.147448180  0.662119490
     0.552418840  0.489868350  0.105659010
     0.586087660  0.579892960  0.438008160
     0.824376510  0.696557110  0.251368310
     0.836903920  0.719034020  0.585317260
     0.652829290  0.736735910  0.107450990
     0.646662320  0.831590890  0.410870700
     0.887787000  0.945480190  0.281512970
     0.885936820  0.979069430  0.593759560
     0.983325480  0.835488210  0.182805940
     0.934873140  0.829467640  0.485947470
     0.724993590  0.910405040  0.191573100
     0.691967050  0.906855750  0.519265830
     0.774439330  0.622893030  0.359716800
     0.673007960  0.580656140  0.650667440
     0.518404930  0.682313640  0.334156250
     0.430793520  0.585741300  0.679157690
     0.555173290  0.342801150  0.692244390
     0.541710510  0.268898950  0.582663370
     0.828989980  0.778664430  0.698849150
     0.121719320  0.365770890  0.672865760
     0.180746510  0.645820840  0.630936850
     0.654534080  0.511181620  0.761609600
     0.414487740  0.647196570  0.784301440
     0.101375550  0.112933270  0.107391510
     0.197948590  0.298688750  0.072670920
     0.094163750  0.612972430  0.109686470
     0.208262540  0.788998900  0.070989570
     0.590580280  0.084804050  0.108168820
     0.687323740  0.264937060  0.071711790
     0.590850590  0.584506350  0.108440830
     0.692812450  0.762671120  0.071035100
     0.614969900  0.227169710  0.559876210
     0.080573020  0.014492530  0.619016060
     0.768879350  0.857600690  0.695030160
     0.148810470  0.268870650  0.674581970
     0.120881200  0.613183350  0.661208680
     0.753105970  0.531537510  0.762835270
     0.500988000  0.612979890  0.798282650
     0.411625330  0.648825120  0.744146440

  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) 
   0.12637545  0.12891981  0.38594540
   0.37204460  0.12281836  0.30708114
   0.30252336  0.08786400  0.60876412
   0.09875466  0.39636328  0.14960589
   0.09175050  0.38081738  0.46249679
   0.34979392  0.36970528  0.22855908
   0.34389405  0.34710696  0.53668730
   0.12718076  0.63004427  0.38190353
   0.37793744  0.62311426  0.30659165
   0.33615380  0.58983869  0.61966678
   0.11184132  0.89487796  0.14651290
   0.08661261  0.87484949  0.46349353
   0.35794535  0.87060901  0.22842442
   0.34487858  0.83765012  0.53947163
   0.62312074  0.17205522  0.38665933
   0.86779158  0.09776814  0.30813077
   0.81257911  0.12244377  0.61695408
   0.59499124  0.36786559  0.14846795
   0.59834430  0.42354501  0.46091515
   0.84522695  0.34641357  0.22941678
   0.83687882  0.35311257  0.53596771
   0.63049944  0.67768105  0.38507533
   0.87418903  0.60348492  0.30500483
   0.81991163  0.65761881  0.65069147
   0.60229783  0.86839120  0.14753034
   0.58836449  0.92373722  0.46315562
   0.85532454  0.84916519  0.22636517
   0.84006694  0.85613957  0.54469335
   0.96538707  0.38725247  0.65075727
   0.54088619  0.21569578  0.64933330
   0.57509507  0.50797369  0.69831740
   0.06979728  0.01607662  0.10328303
   0.07971185  0.02959534  0.43841933
   0.29968347  0.24161658  0.26834537
   0.30227368  0.18687939  0.55226174
   0.15262717  0.26953586  0.10753222
   0.15439691  0.27742947  0.41492037
   0.41638349  0.49043599  0.26782279
   0.35865474  0.43613609  0.59557305
   0.46339524  0.30978270  0.18402270
   0.44665446  0.37579331  0.48059199
   0.22092850  0.43636663  0.19433770
   0.19678172  0.40682237  0.51368934
   0.26555304  0.07111707  0.35623112
   0.15060943  0.07182728  0.63684293
   0.01222659  0.14555803  0.33606318
   0.89543866  0.23142439  0.65843641
   0.04900166  0.52119520  0.10964624
   0.06911307  0.52795115  0.43120383
   0.30653635  0.74301577  0.26816891
   0.38280629  0.68829879  0.56593793
   0.16401534  0.76347717  0.10659076
   0.14225833  0.77914946  0.41206190
   0.41996788  0.99310730  0.26823647
   0.37491625  0.94403886  0.59135108
   0.47481296  0.81026258  0.18553030
   0.43805417  0.87110101  0.48357470
   0.23173416  0.93584234  0.19210836
   0.18593325  0.86283925  0.51950945
   0.27529687  0.57822981  0.35835860
   0.02694322  0.64316760  0.32692252
   0.92351974  0.53833984  0.67907566
   0.55618643  0.98867530  0.10445172
   0.57376375  0.08112252  0.44143826
   0.81565180  0.19577847  0.25642726
   0.78446502  0.20063648  0.55603884
   0.64871340  0.23768823  0.10821484
   0.65703060  0.32555530  0.41014952
   0.87729862  0.44575245  0.28349654
   0.92082622  0.42921166  0.58591620
   0.97333773  0.33018608  0.18583332
   0.94467715  0.32735951  0.48706369
   0.71448669  0.40617575  0.19448742
   0.70451976  0.43606110  0.51445349
   0.75702362  0.09836793  0.35976715
   0.66698012  0.10110401  0.65140915
   0.50647960  0.18682321  0.33786089
   0.39285145  0.14744818  0.66211949
   0.55241884  0.48986835  0.10565901
   0.58608766  0.57989296  0.43800816
   0.82437651  0.69655711  0.25136831
   0.83690392  0.71903402  0.58531726
   0.65282929  0.73673591  0.10745099
   0.64666232  0.83159089  0.41087070
   0.88778700  0.94548019  0.28151297
   0.88593682  0.97906943  0.59375956
   0.98332548  0.83548821  0.18280594
   0.93487314  0.82946764  0.48594747
   0.72499359  0.91040504  0.19157310
   0.69196705  0.90685575  0.51926583
   0.77443933  0.62289303  0.35971680
   0.67300796  0.58065614  0.65066744
   0.51840493  0.68231364  0.33415625
   0.43079352  0.58574130  0.67915769
   0.55517329  0.34280115  0.69224439
   0.54171051  0.26889895  0.58266337
   0.82898998  0.77866443  0.69884915
   0.12171932  0.36577089  0.67286576
   0.18074651  0.64582084  0.63093685
   0.65453408  0.51118162  0.76160960
   0.41448774  0.64719657  0.78430144
   0.10137555  0.11293327  0.10739151
   0.19794859  0.29868875  0.07267092
   0.09416375  0.61297243  0.10968647
   0.20826254  0.78899890  0.07098957
   0.59058028  0.08480405  0.10816882
   0.68732374  0.26493706  0.07171179
   0.59085059  0.58450635  0.10844083
   0.69281245  0.76267112  0.07103510
   0.61496990  0.22716971  0.55987621
   0.08057302  0.01449253  0.61901606
   0.76887935  0.85760069  0.69503016
   0.14881047  0.26887065  0.67458197
   0.12088120  0.61318335  0.66120868
   0.75310597  0.53153751  0.76283527
   0.50098800  0.61297989  0.79828265
   0.41162533  0.64882512  0.74414644
 
 position of ions in cartesian coordinates  (Angst):
   1.23144282  1.25623588  9.04180533
   3.62532164  1.19678140  7.19419868
   2.94788443  0.85617493 14.26193100
   0.96229701  3.86229064  3.50491892
   0.89404623  3.71080641 10.83522680
   3.40850389  3.60252655  5.35460899
   3.35101367  3.38232129 12.57333832
   1.23929002  6.13935298  8.94711369
   3.68274336  6.07182475  7.18273107
   3.27559020  5.74757694 14.51735503
   1.08981761  8.71997720  3.43245734
   0.84398099  8.52481338 10.85857810
   3.48793403  8.48349279  5.35145422
   3.36060724  8.16233082 12.63856872
   6.07188789  1.67656112  9.05853105
   8.45603885  0.95268404  7.21878908
   7.91803087  1.19313128 14.45380276
   5.79778504  3.58460003  3.47825962
   5.83045833  4.12715811 10.79817264
   8.23616187  3.37556468  5.37470291
   8.15481502  3.44084188 12.55648000
   6.14378830  6.60354101  9.02142161
   8.51837765  5.88055018  7.14555556
   7.98948129  6.40804812 15.24419154
   5.86898279  8.46188174  3.45629360
   5.73321187  9.00119107 10.85066166
   8.33455602  8.27453734  5.30321077
   8.18588108  8.34249793 12.76090150
   9.40704053  3.77351199 15.24573308
   5.27056812  2.10180870 15.21237277
   5.60391039  4.94985819 16.35995659
   0.68012703  0.15665573  2.41968178
   0.77673777  0.28838646 10.27114777
   2.92021163  2.35438927  6.28670946
   2.94545147  1.82101258 12.93821132
   1.48724799  2.62644367  2.51923044
   1.50449290  2.70336153  9.72062165
   4.05737397  4.77896523  6.27446662
   3.49484656  4.24984962 13.95289483
   4.51547151  3.01862176  4.31122493
   4.35234399  3.66185027 11.25915535
   2.15279800  4.25209608  4.55288145
   1.91750405  3.96420736 12.03454948
   2.58763380  0.69298749  8.34566869
   1.46758648  0.69990800 14.91975237
   0.11913981  1.41836402  7.87318064
   8.72544084  2.25507331 15.42563751
   0.47748786  5.07869281  2.56875702
   0.67345987  5.14452495 10.10210534
   2.98698829  7.24018343  6.28257541
   3.73018699  6.70700367 13.25861272
   1.59821796  7.43956586  2.49717422
   1.38621069  7.59228167  9.65365433
   4.09230141  9.67715533  6.28415818
   3.65330391  9.19901674 13.85398387
   4.62672942  7.89545786  4.34654450
   4.26854001  8.48828699 11.32903333
   2.25809181  9.11914723  4.50065318
   1.81179309  8.40778176 12.17090115
   2.68258080  5.63445630  8.39551061
   0.26254336  6.26723091  7.65903618
   8.99907187  5.24575567 15.90916726
   5.41965855  9.63396850  2.44706147
   5.59093758  0.79048379 10.34187430
   7.94797215  1.90772806  6.00749579
   7.64407818  1.95506606 13.02670001
   6.32127096  2.31611017  2.53522264
   6.40231642  3.17231502  9.60885171
   8.54867849  4.34355451  6.64166622
   8.97282535  4.18237576 13.72665724
   9.48451431  3.21743882  4.35364355
   9.20523645  3.18989582 11.41077227
   6.96218694  3.95790648  4.55638904
   6.86506599  4.24911890 12.05245174
   7.37668040  0.95852859  8.42850966
   6.49926772  0.98518983 15.26100512
   4.93529930  1.82046514  7.91529682
   3.82807024  1.43678225 15.51192353
   5.38294595  4.77343396  2.47534548
   5.71102571  5.65066257 10.26151501
   8.03298851  6.78747538  5.88897633
   8.15505961  7.00649758 13.71262547
   6.36137751  7.17899046  2.51732741
   6.30128458  8.10328774  9.62574728
   8.65088062  9.21306153  6.59519578
   8.63285187  9.54036583 13.91040897
   9.58183814  8.14126447  4.28271906
   9.10970304  8.08259811 11.38462182
   7.06456954  8.87127804  4.48811328
   6.74274836  8.83669262 12.16519370
   7.54638465  6.06966901  8.42733008
   6.55800492  5.65809924 15.24362857
   5.05150353  6.64868245  7.82850569
   4.19778991  5.70765066 15.91108903
   5.40978619  3.34036410 16.21768005
   5.27860056  2.62023742 13.65045098
   8.07794364  7.58755538 16.37241425
   1.18607200  3.56418860 15.76368371
   1.76125183  6.29308493 14.78138662
   6.37798953  4.98111728 17.84274599
   4.03890117  6.30649048 18.37436316
   0.98783580  1.10045792  2.51593393
   1.92887440  2.91051876  1.70251106
   0.91756171  5.97299951  2.56969952
   2.02937683  7.68825776  1.66312093
   5.75480323  0.82635780  2.53414450
   6.69750247  2.58163149  1.68004087
   5.75743722  5.69561692  2.54051706
   6.75098621  7.43171145  1.66418759
   5.99246350  2.21361435 13.11660069
   0.78512929  0.14121985 14.50211017
   7.49220643  8.35673556 16.28294418
   1.45005684  2.61996165 15.80389053
   1.17790509  5.97505478 15.49058537
   7.33850557  5.17947159 17.87146060
   4.88178739  5.97307220 18.70191047
   4.01100894  6.32235959 17.43362467
 


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


 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   426159. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12093. 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         1354
 Maximum index for augmentation-charges         1356 (set IRDMAX)


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


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



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



 eigenvalue-minimisations  :  2892
 total energy-change (2. order) : 0.4239647E+04  (-0.2386974E+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  =     46058.52330235
  -Hartree energ DENC   =    -76157.82548103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.40141727
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02400644
  eigenvalues    EBANDS =     -1934.53567378
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4239.64748765 eV

  energy without entropy =     4239.62348121  energy(sigma->0) =     4239.63948550


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




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



 eigenvalue-minimisations  :  3348
 total energy-change (2. order) :-0.4666147E+04  (-0.4570250E+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  =     46058.52330235
  -Hartree energ DENC   =    -76157.82548103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.40141727
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01429788
  eigenvalues    EBANDS =     -6600.67286934
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -426.49941647 eV

  energy without entropy =     -426.51371435  energy(sigma->0) =     -426.50418243


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5161340E+03  (-0.5138906E+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  =     46058.52330235
  -Hartree energ DENC   =    -76157.82548103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.40141727
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.10346451
  eigenvalues    EBANDS =     -7116.89605104
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -942.63343153 eV

  energy without entropy =     -942.73689604  energy(sigma->0) =     -942.66791970


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.1239605E+02  (-0.1234892E+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  =     46058.52330235
  -Hartree energ DENC   =    -76157.82548103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.40141727
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.10237714
  eigenvalues    EBANDS =     -7129.29101039
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.02947826 eV

  energy without entropy =     -955.13185540  energy(sigma->0) =     -955.06360397


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




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



 eigenvalue-minimisations  :  3210
 total energy-change (2. order) :-0.4092778E+00  (-0.4087299E+00)
 number of electron     559.9999974 magnetization 
 augmentation part       51.9314889 magnetization 

 Broyden mixing:
  rms(total) = 0.81367E+01    rms(broyden)= 0.81310E+01
  rms(prec ) = 0.84486E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46058.52330235
  -Hartree energ DENC   =    -76157.82548103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.40141727
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.10037524
  eigenvalues    EBANDS =     -7129.69828629
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.43875606 eV

  energy without entropy =     -955.53913129  energy(sigma->0) =     -955.47221447


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




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



 eigenvalue-minimisations  :  3084
 total energy-change (2. order) : 0.1082391E+03  (-0.4709711E+02)
 number of electron     559.9999988 magnetization 
 augmentation part       42.2928548 magnetization 

 Broyden mixing:
  rms(total) = 0.37678E+01    rms(broyden)= 0.37654E+01
  rms(prec ) = 0.38015E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1334
  1.1334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46058.52330235
  -Hartree energ DENC   =    -77473.43948650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1800.37880806
  PAW double counting   =     45940.21847064   -45543.65271535
  entropy T*S    EENTRO =         0.08387597
  eigenvalues    EBANDS =     -5766.02905355
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.19962740 eV

  energy without entropy =     -847.28350336  energy(sigma->0) =     -847.22758605


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




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



 eigenvalue-minimisations  :  3543
 total energy-change (2. order) : 0.6615264E+00  (-0.1498254E+01)
 number of electron     559.9999986 magnetization 
 augmentation part       41.5978386 magnetization 

 Broyden mixing:
  rms(total) = 0.14793E+01    rms(broyden)= 0.14791E+01
  rms(prec ) = 0.15071E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2905
  1.2414  1.3396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46058.52330235
  -Hartree energ DENC   =    -77683.06024530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1811.60519368
  PAW double counting   =     65586.81067805   -65189.97153590
  entropy T*S    EENTRO =         0.01160274
  eigenvalues    EBANDS =     -5567.17426757
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.53810096 eV

  energy without entropy =     -846.54970370  energy(sigma->0) =     -846.54196854


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) : 0.3161358E+00  (-0.1462242E+00)
 number of electron     559.9999985 magnetization 
 augmentation part       41.8128207 magnetization 

 Broyden mixing:
  rms(total) = 0.58308E+00    rms(broyden)= 0.58305E+00
  rms(prec ) = 0.60055E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5637
  1.1029  1.1029  2.4853

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46058.52330235
  -Hartree energ DENC   =    -77779.39010056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1815.70750007
  PAW double counting   =     76156.19177242   -75759.35674554
  entropy T*S    EENTRO =         0.01159590
  eigenvalues    EBANDS =     -5474.62646084
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22196520 eV

  energy without entropy =     -846.23356110  energy(sigma->0) =     -846.22583050


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




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



 eigenvalue-minimisations  :  3147
 total energy-change (2. order) : 0.5594939E-01  (-0.5301273E-01)
 number of electron     559.9999986 magnetization 
 augmentation part       41.7355907 magnetization 

 Broyden mixing:
  rms(total) = 0.99823E-01    rms(broyden)= 0.99748E-01
  rms(prec ) = 0.10975E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4345
  2.5203  1.2161  1.0976  0.9041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46058.52330235
  -Hartree energ DENC   =    -77897.82207766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.44273586
  PAW double counting   =     83591.43535100   -83195.20454508
  entropy T*S    EENTRO =         0.01159593
  eigenvalues    EBANDS =     -5361.26954919
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.16601581 eV

  energy without entropy =     -846.17761174  energy(sigma->0) =     -846.16988112


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




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



 eigenvalue-minimisations  :  3201
 total energy-change (2. order) :-0.8130468E-03  (-0.6497756E-02)
 number of electron     559.9999986 magnetization 
 augmentation part       41.7056981 magnetization 

 Broyden mixing:
  rms(total) = 0.72365E-01    rms(broyden)= 0.72348E-01
  rms(prec ) = 0.80404E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3738
  2.5635  1.4662  0.9066  0.9066  1.0259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46058.52330235
  -Hartree energ DENC   =    -77915.79048468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.90994556
  PAW double counting   =     83292.23883173   -82895.99629837
  entropy T*S    EENTRO =         0.01159591
  eigenvalues    EBANDS =     -5343.78089236
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.16682886 eV

  energy without entropy =     -846.17842478  energy(sigma->0) =     -846.17069417


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) : 0.1076835E-02  (-0.1464586E-02)
 number of electron     559.9999986 magnetization 
 augmentation part       41.7115522 magnetization 

 Broyden mixing:
  rms(total) = 0.36502E-01    rms(broyden)= 0.36493E-01
  rms(prec ) = 0.45300E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4377
  2.5267  2.1270  1.0198  1.0198  0.9664  0.9664

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46058.52330235
  -Hartree energ DENC   =    -77929.18102269
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.09896006
  PAW double counting   =     82993.26481847   -82596.94385263
  entropy T*S    EENTRO =         0.01159591
  eigenvalues    EBANDS =     -5330.65672449
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.16575203 eV

  energy without entropy =     -846.17734794  energy(sigma->0) =     -846.16961733


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




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



 eigenvalue-minimisations  :  3147
 total energy-change (2. order) :-0.1268941E-03  (-0.4128668E-03)
 number of electron     559.9999985 magnetization 
 augmentation part       41.7107119 magnetization 

 Broyden mixing:
  rms(total) = 0.12636E-01    rms(broyden)= 0.12631E-01
  rms(prec ) = 0.22927E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5099
  2.8970  2.5178  1.1626  1.1626  0.9288  0.9501  0.9501

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46058.52330235
  -Hartree energ DENC   =    -77943.68670368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.22918161
  PAW double counting   =     82621.23824557   -82224.85323750
  entropy T*S    EENTRO =         0.01159591
  eigenvalues    EBANDS =     -5316.34543418
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.16587892 eV

  energy without entropy =     -846.17747484  energy(sigma->0) =     -846.16974423


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.3315227E-02  (-0.5274899E-03)
 number of electron     559.9999985 magnetization 
 augmentation part       41.7131113 magnetization 

 Broyden mixing:
  rms(total) = 0.12607E-01    rms(broyden)= 0.12600E-01
  rms(prec ) = 0.17263E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4844
  2.8337  2.5737  1.3838  1.0702  1.0702  1.1237  0.9101  0.9101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46058.52330235
  -Hartree energ DENC   =    -77958.49256096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.33494731
  PAW double counting   =     82479.00097787   -82082.56430176
  entropy T*S    EENTRO =         0.01159591
  eigenvalues    EBANDS =     -5301.70032585
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.16919415 eV

  energy without entropy =     -846.18079006  energy(sigma->0) =     -846.17305945


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) :-0.5568468E-02  (-0.3314154E-03)
 number of electron     559.9999985 magnetization 
 augmentation part       41.7124640 magnetization 

 Broyden mixing:
  rms(total) = 0.74445E-02    rms(broyden)= 0.74345E-02
  rms(prec ) = 0.10557E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5082
  3.0444  2.6100  1.6479  1.1722  1.1722  0.9854  0.9854  1.0865  0.8700

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46058.52330235
  -Hartree energ DENC   =    -77967.24815922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.35649839
  PAW double counting   =     82567.40426316   -82170.97451910
  entropy T*S    EENTRO =         0.01159592
  eigenvalues    EBANDS =     -5292.96491510
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.17476262 eV

  energy without entropy =     -846.18635853  energy(sigma->0) =     -846.17862792


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




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



 eigenvalue-minimisations  :  3129
 total energy-change (2. order) :-0.3352447E-02  (-0.6575694E-04)
 number of electron     559.9999985 magnetization 
 augmentation part       41.7109173 magnetization 

 Broyden mixing:
  rms(total) = 0.42730E-02    rms(broyden)= 0.42704E-02
  rms(prec ) = 0.63129E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6490
  4.2793  2.6675  2.3572  1.1390  1.1390  1.0479  1.0479  0.9481  0.9320  0.9320

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46058.52330235
  -Hartree energ DENC   =    -77973.36593781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.38551214
  PAW double counting   =     82589.75503684   -82193.32566184
  entropy T*S    EENTRO =         0.01159592
  eigenvalues    EBANDS =     -5286.87913365
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.17811506 eV

  energy without entropy =     -846.18971098  energy(sigma->0) =     -846.18198037


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) :-0.2616196E-02  (-0.3777613E-04)
 number of electron     559.9999985 magnetization 
 augmentation part       41.7109762 magnetization 

 Broyden mixing:
  rms(total) = 0.31388E-02    rms(broyden)= 0.31371E-02
  rms(prec ) = 0.40849E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7489
  5.4288  2.7531  2.4530  1.2165  1.2165  1.2660  0.9780  0.9780  1.1448  0.9483
  0.8550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46058.52330235
  -Hartree energ DENC   =    -77978.18437704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.39616974
  PAW double counting   =     82614.24824474   -82217.81857693
  entropy T*S    EENTRO =         0.01159592
  eigenvalues    EBANDS =     -5282.07426103
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.18073126 eV

  energy without entropy =     -846.19232718  energy(sigma->0) =     -846.18459656


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) :-0.1464562E-02  (-0.1764633E-04)
 number of electron     559.9999985 magnetization 
 augmentation part       41.7108182 magnetization 

 Broyden mixing:
  rms(total) = 0.23299E-02    rms(broyden)= 0.23286E-02
  rms(prec ) = 0.28251E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7417
  5.7903  2.8341  2.4338  1.6067  1.2956  1.2956  1.0430  1.0430  0.9462  0.9462
  0.8330  0.8330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46058.52330235
  -Hartree energ DENC   =    -77980.21468325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.39617496
  PAW double counting   =     82614.83468197   -82218.40779040
  entropy T*S    EENTRO =         0.01159592
  eigenvalues    EBANDS =     -5280.04264836
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.18219582 eV

  energy without entropy =     -846.19379174  energy(sigma->0) =     -846.18606113


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




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



 eigenvalue-minimisations  :  2913
 total energy-change (2. order) :-0.8012919E-03  (-0.4230088E-05)
 number of electron     559.9999985 magnetization 
 augmentation part       41.7109776 magnetization 

 Broyden mixing:
  rms(total) = 0.13673E-02    rms(broyden)= 0.13669E-02
  rms(prec ) = 0.16946E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8391
  6.5211  3.1926  2.6000  2.3042  1.0552  1.0552  1.1580  1.1580  0.9882  0.9882
  0.9190  0.9190  1.0500

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46058.52330235
  -Hartree energ DENC   =    -77980.95604960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.39147933
  PAW double counting   =     82606.58906085   -82210.16228015
  entropy T*S    EENTRO =         0.01159592
  eigenvalues    EBANDS =     -5279.29727681
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.18299711 eV

  energy without entropy =     -846.19459303  energy(sigma->0) =     -846.18686242


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




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



 eigenvalue-minimisations  :  2652
 total energy-change (2. order) :-0.4316736E-03  (-0.3955603E-05)
 number of electron     559.9999985 magnetization 
 augmentation part       41.7112103 magnetization 

 Broyden mixing:
  rms(total) = 0.56211E-03    rms(broyden)= 0.56087E-03
  rms(prec ) = 0.74174E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8760
  7.2460  3.5811  2.6093  2.4542  1.1644  1.1644  1.1487  1.1487  0.9151  0.9151
  0.9691  0.9691  0.9895  0.9895

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46058.52330235
  -Hartree energ DENC   =    -77981.57810081
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.39048586
  PAW double counting   =     82604.68366507   -82208.25646756
  entropy T*S    EENTRO =         0.01159592
  eigenvalues    EBANDS =     -5278.67508061
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.18342879 eV

  energy without entropy =     -846.19502470  energy(sigma->0) =     -846.18729409


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




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



 eigenvalue-minimisations  :  2319
 total energy-change (2. order) :-0.1195331E-03  (-0.2422295E-05)
 number of electron     559.9999985 magnetization 
 augmentation part       41.7109174 magnetization 

 Broyden mixing:
  rms(total) = 0.82555E-03    rms(broyden)= 0.82508E-03
  rms(prec ) = 0.88992E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8508
  7.4262  3.8021  2.7474  2.4575  1.3100  1.3100  0.9753  0.9753  1.1863  1.1863
  0.9367  0.9367  0.9680  0.7721  0.7721

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46058.52330235
  -Hartree energ DENC   =    -77981.78571402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.39188207
  PAW double counting   =     82602.84198075   -82206.41449167
  entropy T*S    EENTRO =         0.01159592
  eigenvalues    EBANDS =     -5278.46927471
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.18354832 eV

  energy without entropy =     -846.19514424  energy(sigma->0) =     -846.18741363


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




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



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.3653374E-04  (-0.5034293E-06)
 number of electron     559.9999985 magnetization 
 augmentation part       41.7110230 magnetization 

 Broyden mixing:
  rms(total) = 0.67707E-03    rms(broyden)= 0.67703E-03
  rms(prec ) = 0.71710E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8792
  7.6675  3.9773  2.8172  2.4129  2.0677  1.0427  1.0427  1.1515  1.1515  1.0539
  1.0539  0.8982  0.9449  0.9449  0.9202  0.9202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46058.52330235
  -Hartree energ DENC   =    -77981.85160006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.39236904
  PAW double counting   =     82602.49782667   -82206.06945069
  entropy T*S    EENTRO =         0.01159592
  eigenvalues    EBANDS =     -5278.40479907
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.18358485 eV

  energy without entropy =     -846.19518077  energy(sigma->0) =     -846.18745016


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




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



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.1706200E-04  (-0.3242142E-06)
 number of electron     559.9999985 magnetization 
 augmentation part       41.7110375 magnetization 

 Broyden mixing:
  rms(total) = 0.30818E-03    rms(broyden)= 0.30803E-03
  rms(prec ) = 0.33346E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8722
  7.5531  4.3489  2.8866  2.3844  2.3844  1.0406  1.0406  1.0803  1.0803  1.1880
  1.1156  1.1156  0.9828  0.9828  0.9834  0.8302  0.8302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46058.52330235
  -Hartree energ DENC   =    -77981.91280547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.39324987
  PAW double counting   =     82603.76806779   -82207.33949544
  entropy T*S    EENTRO =         0.01159592
  eigenvalues    EBANDS =     -5278.34468793
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.18360191 eV

  energy without entropy =     -846.19519783  energy(sigma->0) =     -846.18746722


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




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



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.5779373E-05  (-0.1388020E-06)
 number of electron     559.9999985 magnetization 
 augmentation part       41.7110375 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46058.52330235
  -Hartree energ DENC   =    -77981.95107690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.39373386
  PAW double counting   =     82603.89387941   -82207.46538744
  entropy T*S    EENTRO =         0.01159592
  eigenvalues    EBANDS =     -5278.30682588
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.18360769 eV

  energy without entropy =     -846.19520361  energy(sigma->0) =     -846.18747300


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




 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 -90.3089       2 -90.3017       3 -90.1710       4 -89.9628       5 -90.0821
       6 -90.2270       7 -90.4003       8 -90.1914       9 -90.2470      10 -90.2817
      11 -89.9366      12 -90.4393      13 -90.2149      14 -90.3375      15 -90.4506
      16 -90.2834      17 -91.2091      18 -89.9762      19 -90.3873      20 -90.1984
      21 -90.4667      22 -90.2423      23 -90.1779      24 -90.6663      25 -89.9565
      26 -90.5723      27 -90.1931      28 -91.2183      29 -90.8348      30 -90.5433
      31 -90.7386      32 -75.4527      33 -76.3152      34 -76.1556      35 -75.9915
      36 -76.4654      37 -76.1223      38 -76.1490      39 -75.8819      40 -76.0682
      41 -76.2391      42 -76.0773      43 -75.7435      44 -76.1953      45 -76.2992
      46 -76.1985      47 -76.7547      48 -75.4805      49 -75.9973      50 -76.1087
      51 -76.1248      52 -76.4362      53 -76.2128      54 -76.1635      55 -76.1633
      56 -76.0568      57 -76.3072      58 -76.0578      59 -76.3500      60 -76.1268
      61 -76.0798      62 -76.6241      63 -75.4817      64 -76.4983      65 -76.1377
      66 -76.9361      67 -76.5163      68 -76.4239      69 -76.1225      70 -76.6255
      71 -76.0792      72 -76.3704      73 -76.0632      74 -76.5374      75 -76.2714
      76 -76.8081      77 -76.2885      78 -76.3368      79 -75.5057      80 -76.1095
      81 -76.0949      82 -76.6125      83 -76.5016      84 -76.2394      85 -76.1646
      86 -76.9386      87 -76.0561      88 -76.5482      89 -76.0462      90 -76.4795
      91 -76.1823      92 -76.2662      93 -76.1916      94 -76.3858      95 -76.4986
      96 -76.4957      97 -76.3685      98 -76.3574      99 -76.0315     100 -76.2862
     101 -74.6951     102 -38.9400     103 -40.6753     104 -38.9764     105 -40.6337
     106 -38.9527     107 -40.7203     108 -38.9811     109 -40.7041     110 -40.4954
     111 -40.3289     112 -40.6391     113 -40.2030     114 -40.1343     115 -40.4355
     116 -38.9608     117 -39.2940
 
 
 
 E-fermi :  -1.3474     XC(G=0):  -6.1369     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4572      2.00000
      2     -21.8771      2.00000
      3     -21.8667      2.00000
      4     -21.7754      2.00000
      5     -21.6408      2.00000
      6     -21.6159      2.00000
      7     -21.5609      2.00000
      8     -21.4808      2.00000
      9     -21.4503      2.00000
     10     -21.4167      2.00000
     11     -21.3978      2.00000
     12     -21.3675      2.00000
     13     -21.3169      2.00000
     14     -21.2298      2.00000
     15     -21.1277      2.00000
     16     -21.1170      2.00000
     17     -21.0835      2.00000
     18     -21.0676      2.00000
     19     -21.0255      2.00000
     20     -21.0189      2.00000
     21     -20.9617      2.00000
     22     -20.8948      2.00000
     23     -20.8849      2.00000
     24     -20.7937      2.00000
     25     -20.7803      2.00000
     26     -20.6991      2.00000
     27     -20.6235      2.00000
     28     -20.5760      2.00000
     29     -20.5392      2.00000
     30     -20.5126      2.00000
     31     -20.4357      2.00000
     32     -20.4241      2.00000
     33     -20.4025      2.00000
     34     -20.3709      2.00000
     35     -20.3427      2.00000
     36     -20.3315      2.00000
     37     -20.3062      2.00000
     38     -20.2497      2.00000
     39     -20.2388      2.00000
     40     -20.1722      2.00000
     41     -20.1609      2.00000
     42     -20.1446      2.00000
     43     -20.1104      2.00000
     44     -20.0752      2.00000
     45     -20.0480      2.00000
     46     -20.0111      2.00000
     47     -19.9889      2.00000
     48     -19.9764      2.00000
     49     -19.9580      2.00000
     50     -19.9545      2.00000
     51     -19.9225      2.00000
     52     -19.9031      2.00000
     53     -19.8887      2.00000
     54     -19.8588      2.00000
     55     -19.8496      2.00000
     56     -19.8196      2.00000
     57     -19.8125      2.00000
     58     -19.7885      2.00000
     59     -19.7714      2.00000
     60     -19.7448      2.00000
     61     -19.7384      2.00000
     62     -19.7046      2.00000
     63     -19.6900      2.00000
     64     -19.6687      2.00000
     65     -19.6672      2.00000
     66     -19.6649      2.00000
     67     -19.5883      2.00000
     68     -19.5593      2.00000
     69     -19.5497      2.00000
     70     -19.4264      2.00000
     71     -11.7218      2.00000
     72     -11.3202      2.00000
     73     -11.1896      2.00000
     74     -11.0386      2.00000
     75     -10.9425      2.00000
     76     -10.9157      2.00000
     77     -10.8838      2.00000
     78     -10.7899      2.00000
     79     -10.7803      2.00000
     80     -10.7557      2.00000
     81     -10.5141      2.00000
     82     -10.1387      2.00000
     83     -10.0169      2.00000
     84      -9.9878      2.00000
     85      -9.9836      2.00000
     86      -9.9524      2.00000
     87      -9.9391      2.00000
     88      -9.8813      2.00000
     89      -9.8660      2.00000
     90      -9.7375      2.00000
     91      -9.6635      2.00000
     92      -9.5075      2.00000
     93      -9.1983      2.00000
     94      -9.0852      2.00000
     95      -8.9613      2.00000
     96      -8.9299      2.00000
     97      -8.8703      2.00000
     98      -8.8363      2.00000
     99      -8.7829      2.00000
    100      -8.7391      2.00000
    101      -8.7274      2.00000
    102      -8.6337      2.00000
    103      -8.6019      2.00000
    104      -8.5542      2.00000
    105      -8.4893      2.00000
    106      -8.4469      2.00000
    107      -8.3622      2.00000
    108      -8.2916      2.00000
    109      -8.2048      2.00000
    110      -8.1318      2.00000
    111      -8.1103      2.00000
    112      -8.0861      2.00000
    113      -8.0459      2.00000
    114      -8.0168      2.00000
    115      -8.0037      2.00000
    116      -7.9892      2.00000
    117      -7.9583      2.00000
    118      -7.9462      2.00000
    119      -7.9128      2.00000
    120      -7.9029      2.00000
    121      -7.8968      2.00000
    122      -7.8628      2.00000
    123      -7.8376      2.00000
    124      -7.8078      2.00000
    125      -7.7880      2.00000
    126      -7.7417      2.00000
    127      -7.6974      2.00000
    128      -7.6874      2.00000
    129      -7.6222      2.00000
    130      -7.6036      2.00000
    131      -7.5544      2.00000
    132      -7.5399      2.00000
    133      -7.4941      2.00000
    134      -7.4815      2.00000
    135      -7.4634      2.00000
    136      -7.4297      2.00000
    137      -7.3735      2.00000
    138      -7.2863      2.00000
    139      -7.2495      2.00000
    140      -7.1233      2.00000
    141      -6.9523      2.00000
    142      -6.6359      2.00000
    143      -6.2920      2.00000
    144      -5.9880      2.00000
    145      -5.9171      2.00000
    146      -5.8009      2.00000
    147      -5.7626      2.00000
    148      -5.7293      2.00000
    149      -5.6943      2.00000
    150      -5.6794      2.00000
    151      -5.6172      2.00000
    152      -5.6136      2.00000
    153      -5.5590      2.00000
    154      -5.5218      2.00000
    155      -5.4989      2.00000
    156      -5.4635      2.00000
    157      -5.4561      2.00000
    158      -5.4432      2.00000
    159      -5.4009      2.00000
    160      -5.3959      2.00000
    161      -5.3716      2.00000
    162      -5.3569      2.00000
    163      -5.3468      2.00000
    164      -5.3060      2.00000
    165      -5.2487      2.00000
    166      -5.2343      2.00000
    167      -5.2109      2.00000
    168      -5.1749      2.00000
    169      -5.0938      2.00000
    170      -5.0756      2.00000
    171      -5.0623      2.00000
    172      -5.0383      2.00000
    173      -5.0219      2.00000
    174      -5.0043      2.00000
    175      -4.9817      2.00000
    176      -4.9387      2.00000
    177      -4.9131      2.00000
    178      -4.9050      2.00000
    179      -4.8736      2.00000
    180      -4.8558      2.00000
    181      -4.8343      2.00000
    182      -4.8185      2.00000
    183      -4.7997      2.00000
    184      -4.7671      2.00000
    185      -4.7367      2.00000
    186      -4.7272      2.00000
    187      -4.7094      2.00000
    188      -4.7027      2.00000
    189      -4.6824      2.00000
    190      -4.6452      2.00000
    191      -4.6299      2.00000
    192      -4.6105      2.00000
    193      -4.6007      2.00000
    194      -4.5761      2.00000
    195      -4.5386      2.00000
    196      -4.5175      2.00000
    197      -4.5027      2.00000
    198      -4.4587      2.00000
    199      -4.4449      2.00000
    200      -4.4183      2.00000
    201      -4.4027      2.00000
    202      -4.3726      2.00000
    203      -4.3624      2.00000
    204      -4.3271      2.00000
    205      -4.3236      2.00000
    206      -4.2895      2.00000
    207      -4.2848      2.00000
    208      -4.2409      2.00000
    209      -4.2382      2.00000
    210      -4.2129      2.00000
    211      -4.1627      2.00000
    212      -4.1501      2.00000
    213      -4.1303      2.00000
    214      -4.1004      2.00000
    215      -4.0785      2.00000
    216      -4.0262      2.00000
    217      -4.0096      2.00000
    218      -3.9841      2.00000
    219      -3.9474      2.00000
    220      -3.9248      2.00000
    221      -3.9097      2.00000
    222      -3.9039      2.00000
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    224      -3.8377      2.00000
    225      -3.8272      2.00000
    226      -3.8151      2.00000
    227      -3.7835      2.00000
    228      -3.7773      2.00000
    229      -3.7440      2.00000
    230      -3.7340      2.00000
    231      -3.7111      2.00000
    232      -3.7043      2.00000
    233      -3.6583      2.00000
    234      -3.6278      2.00000
    235      -3.6148      2.00000
    236      -3.5935      2.00000
    237      -3.5689      2.00000
    238      -3.5496      2.00000
    239      -3.5198      2.00000
    240      -3.5029      2.00000
    241      -3.4769      2.00000
    242      -3.4678      2.00000
    243      -3.4204      2.00000
    244      -3.3964      2.00000
    245      -3.3878      2.00000
    246      -3.3704      2.00000
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    248      -3.3230      2.00000
    249      -3.3102      2.00000
    250      -3.2632      2.00000
    251      -3.2505      2.00000
    252      -3.2232      2.00000
    253      -3.2107      2.00000
    254      -3.1934      2.00000
    255      -3.1525      2.00000
    256      -3.1490      2.00000
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    260      -3.0713      2.00000
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    262      -3.0336      2.00000
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    264      -2.9904      2.00000
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    266      -2.9686      2.00000
    267      -2.9383      2.00000
    268      -2.8710      2.00000
    269      -2.8453      2.00000
    270      -2.8098      2.00000
    271      -2.7518      2.00000
    272      -2.7331      2.00000
    273      -2.6996      2.00000
    274      -2.6640      2.00000
    275      -2.5721      2.00000
    276      -2.5575      2.00000
    277      -2.5117      2.00000
    278      -2.4690      2.00000
    279      -2.4357      2.00000
    280      -1.5159      2.00016
    281       2.5105     -0.00000
    282       3.1202     -0.00000
    283       3.6125     -0.00000
    284       3.9217     -0.00000
    285       4.3410      0.00000
    286       4.4488      0.00000
    287       4.4810      0.00000
    288       4.5412      0.00000
    289       4.6000      0.00000
    290       4.8115      0.00000
    291       4.8425      0.00000
    292       4.9420      0.00000
    293       5.1553      0.00000
    294       5.1898      0.00000
    295       5.2274      0.00000
    296       5.2957      0.00000
    297       5.3403      0.00000
    298       5.3828      0.00000
    299       5.4419      0.00000
    300       5.5036      0.00000
    301       5.6243      0.00000
    302       5.6580      0.00000
    303       5.7297      0.00000
    304       5.7403      0.00000
    305       5.8207      0.00000
    306       5.8744      0.00000
    307       5.9429      0.00000
    308       6.0236      0.00000
    309       6.0648      0.00000
    310       6.1112      0.00000
    311       6.2089      0.00000
    312       6.2174      0.00000
    313       6.2385      0.00000
    314       6.2458      0.00000
    315       6.3267      0.00000
    316       6.3516      0.00000
    317       6.3678      0.00000
    318       6.4138      0.00000
    319       6.4297      0.00000
    320       6.4465      0.00000
    321       6.5401      0.00000
    322       6.5711      0.00000
    323       6.6060      0.00000
    324       6.6085      0.00000
    325       6.6294      0.00000
    326       6.6506      0.00000
    327       6.6691      0.00000
    328       6.7554      0.00000
    329       6.7720      0.00000
    330       6.7963      0.00000
    331       6.8108      0.00000
    332       6.8405      0.00000
    333       6.8824      0.00000
    334       6.8960      0.00000
    335       6.9009      0.00000
    336       6.9368      0.00000
    337       6.9651      0.00000
    338       7.0188      0.00000
    339       7.0276      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4410      2.00000
      2     -21.9482      2.00000
      3     -21.7973      2.00000
      4     -21.7457      2.00000
      5     -21.6977      2.00000
      6     -21.5962      2.00000
      7     -21.5536      2.00000
      8     -21.5029      2.00000
      9     -21.4233      2.00000
     10     -21.3794      2.00000
     11     -21.3427      2.00000
     12     -21.3176      2.00000
     13     -21.3000      2.00000
     14     -21.2989      2.00000
     15     -21.2719      2.00000
     16     -21.2404      2.00000
     17     -21.2035      2.00000
     18     -21.1768      2.00000
     19     -20.9734      2.00000
     20     -20.9490      2.00000
     21     -20.8546      2.00000
     22     -20.8367      2.00000
     23     -20.7960      2.00000
     24     -20.7742      2.00000
     25     -20.6927      2.00000
     26     -20.6776      2.00000
     27     -20.6422      2.00000
     28     -20.6082      2.00000
     29     -20.5872      2.00000
     30     -20.5044      2.00000
     31     -20.4808      2.00000
     32     -20.4253      2.00000
     33     -20.3866      2.00000
     34     -20.3443      2.00000
     35     -20.3098      2.00000
     36     -20.2900      2.00000
     37     -20.2767      2.00000
     38     -20.2488      2.00000
     39     -20.2245      2.00000
     40     -20.2132      2.00000
     41     -20.1791      2.00000
     42     -20.1409      2.00000
     43     -20.0867      2.00000
     44     -20.0535      2.00000
     45     -20.0251      2.00000
     46     -20.0141      2.00000
     47     -19.9988      2.00000
     48     -19.9814      2.00000
     49     -19.9728      2.00000
     50     -19.9460      2.00000
     51     -19.9380      2.00000
     52     -19.9143      2.00000
     53     -19.8925      2.00000
     54     -19.8777      2.00000
     55     -19.8513      2.00000
     56     -19.8257      2.00000
     57     -19.8198      2.00000
     58     -19.7807      2.00000
     59     -19.7679      2.00000
     60     -19.7566      2.00000
     61     -19.7440      2.00000
     62     -19.7377      2.00000
     63     -19.7322      2.00000
     64     -19.6790      2.00000
     65     -19.6675      2.00000
     66     -19.6603      2.00000
     67     -19.5786      2.00000
     68     -19.5585      2.00000
     69     -19.5503      2.00000
     70     -19.4268      2.00000
     71     -11.5091      2.00000
     72     -11.3867      2.00000
     73     -11.2508      2.00000
     74     -11.1149      2.00000
     75     -10.9909      2.00000
     76     -10.9531      2.00000
     77     -10.7022      2.00000
     78     -10.6625      2.00000
     79     -10.6049      2.00000
     80     -10.5881      2.00000
     81     -10.5641      2.00000
     82     -10.5213      2.00000
     83     -10.4386      2.00000
     84     -10.3705      2.00000
     85     -10.0718      2.00000
     86      -9.9603      2.00000
     87      -9.8903      2.00000
     88      -9.7887      2.00000
     89      -9.6161      2.00000
     90      -9.3197      2.00000
     91      -9.2714      2.00000
     92      -9.2313      2.00000
     93      -9.1986      2.00000
     94      -9.1928      2.00000
     95      -9.1707      2.00000
     96      -9.1109      2.00000
     97      -9.0759      2.00000
     98      -8.9575      2.00000
     99      -8.7916      2.00000
    100      -8.7583      2.00000
    101      -8.7221      2.00000
    102      -8.6836      2.00000
    103      -8.6203      2.00000
    104      -8.5487      2.00000
    105      -8.5069      2.00000
    106      -8.3920      2.00000
    107      -8.3654      2.00000
    108      -8.2473      2.00000
    109      -8.1897      2.00000
    110      -8.1373      2.00000
    111      -8.0935      2.00000
    112      -8.0517      2.00000
    113      -8.0421      2.00000
    114      -8.0291      2.00000
    115      -7.9939      2.00000
    116      -7.9831      2.00000
    117      -7.9590      2.00000
    118      -7.9256      2.00000
    119      -7.9149      2.00000
    120      -7.8878      2.00000
    121      -7.8738      2.00000
    122      -7.8385      2.00000
    123      -7.8016      2.00000
    124      -7.7730      2.00000
    125      -7.7467      2.00000
    126      -7.7411      2.00000
    127      -7.7153      2.00000
    128      -7.6951      2.00000
    129      -7.6644      2.00000
    130      -7.6213      2.00000
    131      -7.5690      2.00000
    132      -7.5335      2.00000
    133      -7.5195      2.00000
    134      -7.5071      2.00000
    135      -7.4662      2.00000
    136      -7.4384      2.00000
    137      -7.4226      2.00000
    138      -7.3419      2.00000
    139      -7.2404      2.00000
    140      -7.0796      2.00000
    141      -6.9365      2.00000
    142      -6.6779      2.00000
    143      -6.2190      2.00000
    144      -6.0236      2.00000
    145      -5.9209      2.00000
    146      -5.8154      2.00000
    147      -5.7565      2.00000
    148      -5.7358      2.00000
    149      -5.7124      2.00000
    150      -5.6687      2.00000
    151      -5.6501      2.00000
    152      -5.6041      2.00000
    153      -5.5700      2.00000
    154      -5.5312      2.00000
    155      -5.5152      2.00000
    156      -5.4529      2.00000
    157      -5.4081      2.00000
    158      -5.3853      2.00000
    159      -5.3560      2.00000
    160      -5.3490      2.00000
    161      -5.3349      2.00000
    162      -5.3016      2.00000
    163      -5.2849      2.00000
    164      -5.2501      2.00000
    165      -5.2398      2.00000
    166      -5.2183      2.00000
    167      -5.1882      2.00000
    168      -5.1684      2.00000
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    170      -5.1264      2.00000
    171      -5.1009      2.00000
    172      -5.0787      2.00000
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    174      -5.0467      2.00000
    175      -5.0098      2.00000
    176      -5.0036      2.00000
    177      -4.9909      2.00000
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    180      -4.8778      2.00000
    181      -4.8374      2.00000
    182      -4.8253      2.00000
    183      -4.7813      2.00000
    184      -4.7695      2.00000
    185      -4.7379      2.00000
    186      -4.7008      2.00000
    187      -4.6915      2.00000
    188      -4.6813      2.00000
    189      -4.6591      2.00000
    190      -4.6321      2.00000
    191      -4.6249      2.00000
    192      -4.5862      2.00000
    193      -4.5341      2.00000
    194      -4.5297      2.00000
    195      -4.5162      2.00000
    196      -4.4989      2.00000
    197      -4.4735      2.00000
    198      -4.4663      2.00000
    199      -4.4335      2.00000
    200      -4.4162      2.00000
    201      -4.3893      2.00000
    202      -4.3619      2.00000
    203      -4.3490      2.00000
    204      -4.3174      2.00000
    205      -4.2891      2.00000
    206      -4.2815      2.00000
    207      -4.2630      2.00000
    208      -4.2347      2.00000
    209      -4.2263      2.00000
    210      -4.2108      2.00000
    211      -4.1642      2.00000
    212      -4.1384      2.00000
    213      -4.1261      2.00000
    214      -4.0971      2.00000
    215      -4.0745      2.00000
    216      -4.0672      2.00000
    217      -4.0605      2.00000
    218      -4.0342      2.00000
    219      -3.9615      2.00000
    220      -3.9539      2.00000
    221      -3.9171      2.00000
    222      -3.8755      2.00000
    223      -3.8656      2.00000
    224      -3.8567      2.00000
    225      -3.8375      2.00000
    226      -3.8260      2.00000
    227      -3.8025      2.00000
    228      -3.7796      2.00000
    229      -3.7697      2.00000
    230      -3.7425      2.00000
    231      -3.7213      2.00000
    232      -3.7018      2.00000
    233      -3.6755      2.00000
    234      -3.6597      2.00000
    235      -3.6579      2.00000
    236      -3.6143      2.00000
    237      -3.6005      2.00000
    238      -3.5733      2.00000
    239      -3.5468      2.00000
    240      -3.5076      2.00000
    241      -3.4935      2.00000
    242      -3.4328      2.00000
    243      -3.4157      2.00000
    244      -3.3626      2.00000
    245      -3.3546      2.00000
    246      -3.3474      2.00000
    247      -3.3227      2.00000
    248      -3.3072      2.00000
    249      -3.2957      2.00000
    250      -3.2852      2.00000
    251      -3.2483      2.00000
    252      -3.2265      2.00000
    253      -3.1989      2.00000
    254      -3.1718      2.00000
    255      -3.1461      2.00000
    256      -3.1349      2.00000
    257      -3.1213      2.00000
    258      -3.0853      2.00000
    259      -3.0817      2.00000
    260      -3.0643      2.00000
    261      -3.0530      2.00000
    262      -3.0282      2.00000
    263      -3.0134      2.00000
    264      -2.9965      2.00000
    265      -2.9866      2.00000
    266      -2.9390      2.00000
    267      -2.9297      2.00000
    268      -2.8848      2.00000
    269      -2.8771      2.00000
    270      -2.8013      2.00000
    271      -2.7874      2.00000
    272      -2.7454      2.00000
    273      -2.6633      2.00000
    274      -2.6427      2.00000
    275      -2.5939      2.00000
    276      -2.5680      2.00000
    277      -2.5252      2.00000
    278      -2.4773      2.00000
    279      -2.4728      2.00000
    280      -1.5154      1.99908
    281       2.7808     -0.00000
    282       3.5438     -0.00000
    283       3.6450     -0.00000
    284       3.6879     -0.00000
    285       3.9623     -0.00000
    286       4.1729      0.00000
    287       4.3103      0.00000
    288       4.6889      0.00000
    289       4.7354      0.00000
    290       4.7625      0.00000
    291       4.7781      0.00000
    292       4.8093      0.00000
    293       4.9091      0.00000
    294       5.1060      0.00000
    295       5.1561      0.00000
    296       5.2788      0.00000
    297       5.3573      0.00000
    298       5.4758      0.00000
    299       5.5465      0.00000
    300       5.6205      0.00000
    301       5.6653      0.00000
    302       5.7397      0.00000
    303       5.7573      0.00000
    304       5.7818      0.00000
    305       5.8615      0.00000
    306       5.9084      0.00000
    307       5.9540      0.00000
    308       6.0086      0.00000
    309       6.0811      0.00000
    310       6.1175      0.00000
    311       6.1351      0.00000
    312       6.1780      0.00000
    313       6.2492      0.00000
    314       6.3123      0.00000
    315       6.3486      0.00000
    316       6.3865      0.00000
    317       6.4068      0.00000
    318       6.4526      0.00000
    319       6.4874      0.00000
    320       6.5470      0.00000
    321       6.5540      0.00000
    322       6.5764      0.00000
    323       6.6181      0.00000
    324       6.6323      0.00000
    325       6.6450      0.00000
    326       6.6970      0.00000
    327       6.7412      0.00000
    328       6.7624      0.00000
    329       6.7884      0.00000
    330       6.8002      0.00000
    331       6.8268      0.00000
    332       6.8502      0.00000
    333       6.8707      0.00000
    334       6.8983      0.00000
    335       6.9064      0.00000
    336       6.9486      0.00000
    337       6.9548      0.00000
    338       6.9847      0.00000
    339       7.0233      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.4443      2.00000
      2     -21.9027      2.00000
      3     -21.8363      2.00000
      4     -21.7545      2.00000
      5     -21.7244      2.00000
      6     -21.5724      2.00000
      7     -21.5466      2.00000
      8     -21.4803      2.00000
      9     -21.4422      2.00000
     10     -21.3684      2.00000
     11     -21.3618      2.00000
     12     -21.3378      2.00000
     13     -21.2928      2.00000
     14     -21.2804      2.00000
     15     -21.2634      2.00000
     16     -21.2407      2.00000
     17     -21.2189      2.00000
     18     -21.0815      2.00000
     19     -21.0193      2.00000
     20     -20.9772      2.00000
     21     -20.8971      2.00000
     22     -20.8627      2.00000
     23     -20.7955      2.00000
     24     -20.7522      2.00000
     25     -20.7020      2.00000
     26     -20.6848      2.00000
     27     -20.6320      2.00000
     28     -20.5770      2.00000
     29     -20.5643      2.00000
     30     -20.5446      2.00000
     31     -20.4887      2.00000
     32     -20.4224      2.00000
     33     -20.3799      2.00000
     34     -20.3683      2.00000
     35     -20.3418      2.00000
     36     -20.3027      2.00000
     37     -20.2454      2.00000
     38     -20.2267      2.00000
     39     -20.2240      2.00000
     40     -20.2128      2.00000
     41     -20.1770      2.00000
     42     -20.1305      2.00000
     43     -20.0708      2.00000
     44     -20.0556      2.00000
     45     -20.0367      2.00000
     46     -20.0103      2.00000
     47     -19.9985      2.00000
     48     -19.9718      2.00000
     49     -19.9501      2.00000
     50     -19.9376      2.00000
     51     -19.9003      2.00000
     52     -19.8909      2.00000
     53     -19.8846      2.00000
     54     -19.8685      2.00000
     55     -19.8515      2.00000
     56     -19.8346      2.00000
     57     -19.8215      2.00000
     58     -19.7954      2.00000
     59     -19.7829      2.00000
     60     -19.7790      2.00000
     61     -19.7595      2.00000
     62     -19.7484      2.00000
     63     -19.6956      2.00000
     64     -19.6741      2.00000
     65     -19.6601      2.00000
     66     -19.6394      2.00000
     67     -19.6307      2.00000
     68     -19.6033      2.00000
     69     -19.5357      2.00000
     70     -19.4261      2.00000
     71     -11.5481      2.00000
     72     -11.4414      2.00000
     73     -11.2463      2.00000
     74     -11.0641      2.00000
     75     -10.9265      2.00000
     76     -10.9209      2.00000
     77     -10.7573      2.00000
     78     -10.6599      2.00000
     79     -10.6044      2.00000
     80     -10.5321      2.00000
     81     -10.5215      2.00000
     82     -10.5037      2.00000
     83     -10.4812      2.00000
     84     -10.4605      2.00000
     85      -9.9962      2.00000
     86      -9.9565      2.00000
     87      -9.9292      2.00000
     88      -9.8696      2.00000
     89      -9.4383      2.00000
     90      -9.3482      2.00000
     91      -9.3190      2.00000
     92      -9.2697      2.00000
     93      -9.2158      2.00000
     94      -9.2082      2.00000
     95      -9.1316      2.00000
     96      -9.1161      2.00000
     97      -9.1034      2.00000
     98      -8.8935      2.00000
     99      -8.8381      2.00000
    100      -8.7070      2.00000
    101      -8.5975      2.00000
    102      -8.5658      2.00000
    103      -8.5142      2.00000
    104      -8.4716      2.00000
    105      -8.4441      2.00000
    106      -8.4368      2.00000
    107      -8.4058      2.00000
    108      -8.3686      2.00000
    109      -8.3419      2.00000
    110      -8.2964      2.00000
    111      -8.1700      2.00000
    112      -8.1524      2.00000
    113      -8.0950      2.00000
    114      -8.0778      2.00000
    115      -8.0198      2.00000
    116      -7.9713      2.00000
    117      -7.9640      2.00000
    118      -7.9307      2.00000
    119      -7.8691      2.00000
    120      -7.8568      2.00000
    121      -7.8351      2.00000
    122      -7.8059      2.00000
    123      -7.7964      2.00000
    124      -7.7721      2.00000
    125      -7.7494      2.00000
    126      -7.7227      2.00000
    127      -7.7081      2.00000
    128      -7.6910      2.00000
    129      -7.6336      2.00000
    130      -7.6080      2.00000
    131      -7.5953      2.00000
    132      -7.5801      2.00000
    133      -7.5247      2.00000
    134      -7.5060      2.00000
    135      -7.4905      2.00000
    136      -7.3944      2.00000
    137      -7.3800      2.00000
    138      -7.3631      2.00000
    139      -7.2234      2.00000
    140      -7.1534      2.00000
    141      -6.9573      2.00000
    142      -6.6288      2.00000
    143      -6.2414      2.00000
    144      -6.0130      2.00000
    145      -5.9302      2.00000
    146      -5.8537      2.00000
    147      -5.7366      2.00000
    148      -5.6579      2.00000
    149      -5.6443      2.00000
    150      -5.5984      2.00000
    151      -5.5975      2.00000
    152      -5.5622      2.00000
    153      -5.5549      2.00000
    154      -5.5375      2.00000
    155      -5.5191      2.00000
    156      -5.4776      2.00000
    157      -5.4600      2.00000
    158      -5.4150      2.00000
    159      -5.4019      2.00000
    160      -5.3871      2.00000
    161      -5.3600      2.00000
    162      -5.3217      2.00000
    163      -5.2952      2.00000
    164      -5.2447      2.00000
    165      -5.2059      2.00000
    166      -5.1772      2.00000
    167      -5.1715      2.00000
    168      -5.1553      2.00000
    169      -5.1388      2.00000
    170      -5.1083      2.00000
    171      -5.0831      2.00000
    172      -5.0682      2.00000
    173      -5.0392      2.00000
    174      -5.0145      2.00000
    175      -5.0091      2.00000
    176      -4.9658      2.00000
    177      -4.9314      2.00000
    178      -4.9154      2.00000
    179      -4.8960      2.00000
    180      -4.8528      2.00000
    181      -4.8338      2.00000
    182      -4.8171      2.00000
    183      -4.8028      2.00000
    184      -4.7836      2.00000
    185      -4.7722      2.00000
    186      -4.7486      2.00000
    187      -4.7300      2.00000
    188      -4.7004      2.00000
    189      -4.6882      2.00000
    190      -4.6506      2.00000
    191      -4.6417      2.00000
    192      -4.6043      2.00000
    193      -4.5832      2.00000
    194      -4.5686      2.00000
    195      -4.5386      2.00000
    196      -4.5162      2.00000
    197      -4.4902      2.00000
    198      -4.4704      2.00000
    199      -4.4455      2.00000
    200      -4.4157      2.00000
    201      -4.3863      2.00000
    202      -4.3545      2.00000
    203      -4.3298      2.00000
    204      -4.3058      2.00000
    205      -4.2884      2.00000
    206      -4.2670      2.00000
    207      -4.2374      2.00000
    208      -4.2139      2.00000
    209      -4.2012      2.00000
    210      -4.1529      2.00000
    211      -4.1358      2.00000
    212      -4.1272      2.00000
    213      -4.1240      2.00000
    214      -4.0964      2.00000
    215      -4.0779      2.00000
    216      -4.0475      2.00000
    217      -4.0295      2.00000
    218      -4.0029      2.00000
    219      -4.0006      2.00000
    220      -3.9779      2.00000
    221      -3.9729      2.00000
    222      -3.9375      2.00000
    223      -3.9197      2.00000
    224      -3.8936      2.00000
    225      -3.8825      2.00000
    226      -3.8328      2.00000
    227      -3.8003      2.00000
    228      -3.7814      2.00000
    229      -3.7289      2.00000
    230      -3.7165      2.00000
    231      -3.6917      2.00000
    232      -3.6854      2.00000
    233      -3.6829      2.00000
    234      -3.6476      2.00000
    235      -3.6000      2.00000
    236      -3.5924      2.00000
    237      -3.5872      2.00000
    238      -3.5604      2.00000
    239      -3.4980      2.00000
    240      -3.4770      2.00000
    241      -3.4596      2.00000
    242      -3.4333      2.00000
    243      -3.4269      2.00000
    244      -3.4174      2.00000
    245      -3.3896      2.00000
    246      -3.3250      2.00000
    247      -3.3224      2.00000
    248      -3.2927      2.00000
    249      -3.2781      2.00000
    250      -3.2732      2.00000
    251      -3.2465      2.00000
    252      -3.2339      2.00000
    253      -3.2121      2.00000
    254      -3.2105      2.00000
    255      -3.1689      2.00000
    256      -3.1453      2.00000
    257      -3.1391      2.00000
    258      -3.1239      2.00000
    259      -3.1058      2.00000
    260      -3.1033      2.00000
    261      -3.0730      2.00000
    262      -3.0373      2.00000
    263      -2.9968      2.00000
    264      -2.9745      2.00000
    265      -2.9583      2.00000
    266      -2.9396      2.00000
    267      -2.9182      2.00000
    268      -2.8926      2.00000
    269      -2.8836      2.00000
    270      -2.8621      2.00000
    271      -2.7673      2.00000
    272      -2.7248      2.00000
    273      -2.6814      2.00000
    274      -2.6330      2.00000
    275      -2.6243      2.00000
    276      -2.5574      2.00000
    277      -2.5040      2.00000
    278      -2.4897      2.00000
    279      -2.4574      2.00000
    280      -1.5162      2.00098
    281       2.9982     -0.00000
    282       3.2123     -0.00000
    283       3.6120     -0.00000
    284       3.6512     -0.00000
    285       4.0779      0.00000
    286       4.0930      0.00000
    287       4.2591      0.00000
    288       4.6091      0.00000
    289       4.7431      0.00000
    290       4.7619      0.00000
    291       4.8036      0.00000
    292       4.8617      0.00000
    293       5.1012      0.00000
    294       5.1507      0.00000
    295       5.2889      0.00000
    296       5.3259      0.00000
    297       5.4484      0.00000
    298       5.4962      0.00000
    299       5.5138      0.00000
    300       5.5753      0.00000
    301       5.6171      0.00000
    302       5.6593      0.00000
    303       5.6805      0.00000
    304       5.7481      0.00000
    305       5.8835      0.00000
    306       5.9026      0.00000
    307       5.9299      0.00000
    308       5.9427      0.00000
    309       6.0238      0.00000
    310       6.0622      0.00000
    311       6.1773      0.00000
    312       6.2325      0.00000
    313       6.2553      0.00000
    314       6.3135      0.00000
    315       6.3676      0.00000
    316       6.4018      0.00000
    317       6.4452      0.00000
    318       6.4500      0.00000
    319       6.4703      0.00000
    320       6.4856      0.00000
    321       6.5222      0.00000
    322       6.5450      0.00000
    323       6.6054      0.00000
    324       6.6331      0.00000
    325       6.6616      0.00000
    326       6.6856      0.00000
    327       6.6919      0.00000
    328       6.7415      0.00000
    329       6.7641      0.00000
    330       6.7986      0.00000
    331       6.8273      0.00000
    332       6.8379      0.00000
    333       6.8590      0.00000
    334       6.9214      0.00000
    335       6.9412      0.00000
    336       6.9589      0.00000
    337       6.9881      0.00000
    338       7.0531      0.00000
    339       7.0833      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.4291      2.00000
      2     -21.9260      2.00000
      3     -21.8332      2.00000
      4     -21.7151      2.00000
      5     -21.6535      2.00000
      6     -21.6396      2.00000
      7     -21.5600      2.00000
      8     -21.4996      2.00000
      9     -21.4787      2.00000
     10     -21.4445      2.00000
     11     -21.3908      2.00000
     12     -21.3640      2.00000
     13     -21.3029      2.00000
     14     -21.2792      2.00000
     15     -21.2145      2.00000
     16     -21.1819      2.00000
     17     -21.1412      2.00000
     18     -21.0926      2.00000
     19     -21.0704      2.00000
     20     -20.9621      2.00000
     21     -20.9358      2.00000
     22     -20.9050      2.00000
     23     -20.8025      2.00000
     24     -20.7594      2.00000
     25     -20.7125      2.00000
     26     -20.6686      2.00000
     27     -20.6209      2.00000
     28     -20.5434      2.00000
     29     -20.5048      2.00000
     30     -20.4816      2.00000
     31     -20.4541      2.00000
     32     -20.4141      2.00000
     33     -20.4014      2.00000
     34     -20.3785      2.00000
     35     -20.3247      2.00000
     36     -20.3022      2.00000
     37     -20.2551      2.00000
     38     -20.2005      2.00000
     39     -20.1925      2.00000
     40     -20.1587      2.00000
     41     -20.1174      2.00000
     42     -20.1063      2.00000
     43     -20.1002      2.00000
     44     -20.0778      2.00000
     45     -20.0581      2.00000
     46     -20.0411      2.00000
     47     -20.0103      2.00000
     48     -19.9854      2.00000
     49     -19.9711      2.00000
     50     -19.9505      2.00000
     51     -19.9318      2.00000
     52     -19.8941      2.00000
     53     -19.8861      2.00000
     54     -19.8773      2.00000
     55     -19.8522      2.00000
     56     -19.8411      2.00000
     57     -19.8173      2.00000
     58     -19.8006      2.00000
     59     -19.7814      2.00000
     60     -19.7640      2.00000
     61     -19.7533      2.00000
     62     -19.7496      2.00000
     63     -19.7458      2.00000
     64     -19.7311      2.00000
     65     -19.6469      2.00000
     66     -19.6310      2.00000
     67     -19.6240      2.00000
     68     -19.6013      2.00000
     69     -19.5356      2.00000
     70     -19.4261      2.00000
     71     -11.4167      2.00000
     72     -11.2177      2.00000
     73     -11.1521      2.00000
     74     -11.1213      2.00000
     75     -11.0760      2.00000
     76     -10.9188      2.00000
     77     -10.8792      2.00000
     78     -10.8434      2.00000
     79     -10.7652      2.00000
     80     -10.7095      2.00000
     81     -10.5176      2.00000
     82     -10.4362      2.00000
     83     -10.3416      2.00000
     84     -10.2938      2.00000
     85     -10.0205      2.00000
     86      -9.9905      2.00000
     87      -9.8539      2.00000
     88      -9.7396      2.00000
     89      -9.5286      2.00000
     90      -9.4751      2.00000
     91      -9.4214      2.00000
     92      -9.2774      2.00000
     93      -9.2728      2.00000
     94      -9.1245      2.00000
     95      -9.0966      2.00000
     96      -8.9893      2.00000
     97      -8.9078      2.00000
     98      -8.8020      2.00000
     99      -8.7942      2.00000
    100      -8.7800      2.00000
    101      -8.7205      2.00000
    102      -8.6706      2.00000
    103      -8.6371      2.00000
    104      -8.4990      2.00000
    105      -8.4599      2.00000
    106      -8.4453      2.00000
    107      -8.4374      2.00000
    108      -8.3645      2.00000
    109      -8.3329      2.00000
    110      -8.2474      2.00000
    111      -8.1939      2.00000
    112      -8.1106      2.00000
    113      -8.0304      2.00000
    114      -7.9924      2.00000
    115      -7.9754      2.00000
    116      -7.9590      2.00000
    117      -7.9493      2.00000
    118      -7.9202      2.00000
    119      -7.8897      2.00000
    120      -7.8755      2.00000
    121      -7.8510      2.00000
    122      -7.8238      2.00000
    123      -7.8056      2.00000
    124      -7.7803      2.00000
    125      -7.7764      2.00000
    126      -7.7231      2.00000
    127      -7.6903      2.00000
    128      -7.6582      2.00000
    129      -7.6504      2.00000
    130      -7.6437      2.00000
    131      -7.6048      2.00000
    132      -7.5766      2.00000
    133      -7.5188      2.00000
    134      -7.5148      2.00000
    135      -7.4758      2.00000
    136      -7.4568      2.00000
    137      -7.4016      2.00000
    138      -7.3890      2.00000
    139      -7.2169      2.00000
    140      -7.1018      2.00000
    141      -6.9520      2.00000
    142      -6.6758      2.00000
    143      -6.1675      2.00000
    144      -6.0193      2.00000
    145      -5.9122      2.00000
    146      -5.8468      2.00000
    147      -5.7344      2.00000
    148      -5.7202      2.00000
    149      -5.6579      2.00000
    150      -5.6259      2.00000
    151      -5.6014      2.00000
    152      -5.5571      2.00000
    153      -5.5526      2.00000
    154      -5.5119      2.00000
    155      -5.5056      2.00000
    156      -5.4633      2.00000
    157      -5.4297      2.00000
    158      -5.4041      2.00000
    159      -5.3742      2.00000
    160      -5.3354      2.00000
    161      -5.3182      2.00000
    162      -5.3046      2.00000
    163      -5.2658      2.00000
    164      -5.2502      2.00000
    165      -5.2293      2.00000
    166      -5.2225      2.00000
    167      -5.2123      2.00000
    168      -5.1837      2.00000
    169      -5.1527      2.00000
    170      -5.1354      2.00000
    171      -5.1190      2.00000
    172      -5.0805      2.00000
    173      -5.0450      2.00000
    174      -5.0152      2.00000
    175      -4.9914      2.00000
    176      -4.9381      2.00000
    177      -4.9262      2.00000
    178      -4.9048      2.00000
    179      -4.8881      2.00000
    180      -4.8543      2.00000
    181      -4.8438      2.00000
    182      -4.8235      2.00000
    183      -4.8124      2.00000
    184      -4.7843      2.00000
    185      -4.7772      2.00000
    186      -4.7603      2.00000
    187      -4.7461      2.00000
    188      -4.7273      2.00000
    189      -4.6831      2.00000
    190      -4.6598      2.00000
    191      -4.6331      2.00000
    192      -4.6044      2.00000
    193      -4.5716      2.00000
    194      -4.5458      2.00000
    195      -4.5010      2.00000
    196      -4.4735      2.00000
    197      -4.4473      2.00000
    198      -4.4312      2.00000
    199      -4.4117      2.00000
    200      -4.3965      2.00000
    201      -4.3721      2.00000
    202      -4.3462      2.00000
    203      -4.3293      2.00000
    204      -4.3049      2.00000
    205      -4.2658      2.00000
    206      -4.2590      2.00000
    207      -4.2256      2.00000
    208      -4.2152      2.00000
    209      -4.2052      2.00000
    210      -4.1836      2.00000
    211      -4.1700      2.00000
    212      -4.1527      2.00000
    213      -4.1407      2.00000
    214      -4.1279      2.00000
    215      -4.1098      2.00000
    216      -4.0549      2.00000
    217      -4.0120      2.00000
    218      -3.9939      2.00000
    219      -3.9655      2.00000
    220      -3.9587      2.00000
    221      -3.9534      2.00000
    222      -3.9184      2.00000
    223      -3.8915      2.00000
    224      -3.8850      2.00000
    225      -3.8654      2.00000
    226      -3.8629      2.00000
    227      -3.8183      2.00000
    228      -3.7983      2.00000
    229      -3.7755      2.00000
    230      -3.7703      2.00000
    231      -3.7213      2.00000
    232      -3.7019      2.00000
    233      -3.6774      2.00000
    234      -3.6696      2.00000
    235      -3.6630      2.00000
    236      -3.6146      2.00000
    237      -3.5989      2.00000
    238      -3.5583      2.00000
    239      -3.5448      2.00000
    240      -3.5178      2.00000
    241      -3.4912      2.00000
    242      -3.4694      2.00000
    243      -3.4193      2.00000
    244      -3.3960      2.00000
    245      -3.3527      2.00000
    246      -3.3412      2.00000
    247      -3.3228      2.00000
    248      -3.2644      2.00000
    249      -3.2379      2.00000
    250      -3.2298      2.00000
    251      -3.2215      2.00000
    252      -3.2138      2.00000
    253      -3.1971      2.00000
    254      -3.1738      2.00000
    255      -3.1490      2.00000
    256      -3.1430      2.00000
    257      -3.1218      2.00000
    258      -3.1158      2.00000
    259      -3.1039      2.00000
    260      -3.0764      2.00000
    261      -3.0650      2.00000
    262      -3.0411      2.00000
    263      -2.9982      2.00000
    264      -2.9637      2.00000
    265      -2.9527      2.00000
    266      -2.9443      2.00000
    267      -2.9265      2.00000
    268      -2.8931      2.00000
    269      -2.8835      2.00000
    270      -2.8797      2.00000
    271      -2.7926      2.00000
    272      -2.7423      2.00000
    273      -2.7235      2.00000
    274      -2.5834      2.00000
    275      -2.5685      2.00000
    276      -2.5660      2.00000
    277      -2.5466      2.00000
    278      -2.5139      2.00000
    279      -2.5043      2.00000
    280      -1.5157      1.99977
    281       3.1963     -0.00000
    282       3.4540     -0.00000
    283       3.9118     -0.00000
    284       4.0377      0.00000
    285       4.0568      0.00000
    286       4.0769      0.00000
    287       4.1062      0.00000
    288       4.1999      0.00000
    289       4.4264      0.00000
    290       4.4959      0.00000
    291       4.6339      0.00000
    292       4.7193      0.00000
    293       4.8512      0.00000
    294       4.9943      0.00000
    295       5.1068      0.00000
    296       5.2534      0.00000
    297       5.3307      0.00000
    298       5.3795      0.00000
    299       5.4871      0.00000
    300       5.5824      0.00000
    301       5.6385      0.00000
    302       5.6537      0.00000
    303       5.7330      0.00000
    304       5.8179      0.00000
    305       5.9212      0.00000
    306       5.9932      0.00000
    307       6.0347      0.00000
    308       6.1057      0.00000
    309       6.1473      0.00000
    310       6.2157      0.00000
    311       6.2914      0.00000
    312       6.2986      0.00000
    313       6.3609      0.00000
    314       6.3834      0.00000
    315       6.4091      0.00000
    316       6.4565      0.00000
    317       6.4774      0.00000
    318       6.5143      0.00000
    319       6.5406      0.00000
    320       6.5671      0.00000
    321       6.5972      0.00000
    322       6.6091      0.00000
    323       6.6690      0.00000
    324       6.7075      0.00000
    325       6.7219      0.00000
    326       6.7449      0.00000
    327       6.7781      0.00000
    328       6.7810      0.00000
    329       6.8095      0.00000
    330       6.8565      0.00000
    331       6.8738      0.00000
    332       6.8782      0.00000
    333       6.9072      0.00000
    334       6.9192      0.00000
    335       6.9529      0.00000
    336       6.9725      0.00000
    337       7.0007      0.00000
    338       7.0250      0.00000
    339       7.0667      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
 19.210  26.807  -0.002  -0.000  -0.001  -0.004  -0.001  -0.002
 26.807  37.412  -0.003  -0.001  -0.002  -0.005  -0.001  -0.003
 -0.002  -0.003   4.283  -0.000   0.000   7.988  -0.000   0.000
 -0.000  -0.001  -0.000   4.283  -0.000  -0.000   7.988  -0.000
 -0.001  -0.002   0.000  -0.000   4.283   0.000  -0.000   7.988
 -0.004  -0.005   7.988  -0.000   0.000  14.908  -0.001   0.000
 -0.001  -0.001  -0.000   7.988  -0.000  -0.001  14.907  -0.001
 -0.002  -0.003   0.000  -0.000   7.988   0.000  -0.001  14.908
 total augmentation occupancy for first ion, spin component:           1
 13.356  -7.078   0.199   0.015   0.076  -0.081  -0.007  -0.034
 -7.078   3.881  -0.117  -0.010  -0.042   0.047   0.005   0.019
  0.199  -0.117   5.979   0.060  -0.120  -1.969  -0.016   0.046
  0.015  -0.010   0.060   6.441   0.021  -0.016  -2.147  -0.009
  0.076  -0.042  -0.120   0.021   5.977   0.046  -0.009  -1.965
 -0.081   0.047  -1.969  -0.016   0.046   0.668   0.005  -0.018
 -0.007   0.005  -0.016  -2.147  -0.009   0.005   0.736   0.003
 -0.034   0.019   0.046  -0.009  -1.965  -0.018   0.003   0.666


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   483.59719   483.59719   483.59719
  Ewald   57611.50728 57528.04781-69081.22028   -48.58632   391.52167  -142.59213
  Hartree 67554.06981 67232.79679-56804.81123    11.46326   441.00332   -93.72215
  E(xc)   -2611.45863 -2610.09949 -2611.41815     0.69225    -0.12642    -0.45620
  Local  ************************117984.56446    50.73209  -853.34180   203.09037
  n-local  -801.20125  -795.08390  -783.36680   -10.41927    -5.62438     1.55167
  augment   335.51971   332.29766   330.00307     0.36435     1.93656     1.87899
  Kinetic 10532.58596 10481.72952 10444.37263     4.31001    29.42986    26.38748
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -16.4437805    -21.8995070    -38.2791100      8.5563636      4.7988085     -3.8619712
  in kB      -11.8434954    -15.7729368    -27.5702088      6.1626493      3.4563017     -2.7815525
  external PRESSURE =     -18.3955470 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
 -----------------------------------------------------------------------------------------------
   0.460E+01 0.110E+02 0.734E+02   -.413E+01 -.102E+02 -.733E+02   -.454E+00 -.737E+00 -.319E-01   -.463E-04 -.101E-03 -.267E-03
   0.237E+01 0.779E+01 0.231E+03   -.253E+01 -.759E+01 -.231E+03   0.824E-01 -.259E+00 -.316E+00   0.608E-05 -.252E-05 0.192E-03
   0.455E+02 0.577E+02 -.454E+03   -.452E+02 -.588E+02 0.454E+03   -.405E+00 0.981E+00 -.442E+00   0.671E-04 -.163E-03 0.313E-03
   0.236E+01 -.913E+01 0.508E+03   -.268E+01 0.118E+02 -.509E+03   0.321E+00 -.271E+01 0.146E+01   -.131E-04 -.126E-03 0.404E-03
   0.169E+02 -.120E+01 -.769E+02   -.142E+02 0.238E+01 0.775E+02   -.278E+01 -.692E+00 -.111E+01   -.343E-04 0.329E-04 -.413E-03
   0.818E+01 0.268E+00 0.375E+03   -.800E+01 -.910E-01 -.375E+03   -.195E+00 -.160E+00 0.287E+00   -.723E-04 -.463E-04 0.550E-03
   -.554E+01 0.222E+01 -.212E+03   -.845E+00 0.795E-01 0.214E+03   0.639E+01 -.235E+01 -.116E+01   -.953E-05 0.630E-05 -.165E-03
   -.463E+00 0.610E-02 0.740E+02   0.352E+00 -.185E+00 -.738E+02   0.974E-02 -.270E-01 0.178E-01   -.546E-05 0.754E-04 -.212E-03
   -.237E+00 0.561E+01 0.227E+03   0.119E+00 -.526E+01 -.227E+03   0.959E-01 -.352E+00 -.263E+00   -.159E-04 0.218E-04 0.223E-03
   0.239E+02 -.727E+02 -.464E+03   -.267E+02 0.707E+02 0.461E+03   0.272E+01 0.189E+01 0.271E+01   -.857E-04 0.205E-03 0.480E-03
   0.315E+01 -.145E+02 0.509E+03   -.338E+01 0.171E+02 -.511E+03   0.230E+00 -.262E+01 0.161E+01   -.643E-04 0.122E-03 0.147E-03
   0.955E+01 0.321E+01 -.104E+03   -.898E+01 -.368E+01 0.103E+03   -.154E+00 0.280E+00 0.915E+00   -.161E-04 0.904E-05 -.408E-03
   0.665E+01 -.217E+01 0.373E+03   -.659E+01 0.216E+01 -.374E+03   -.744E-01 -.232E-01 0.369E+00   -.653E-04 0.434E-04 0.535E-03
   0.537E+01 0.248E+02 -.269E+03   -.460E+01 -.231E+02 0.270E+03   -.700E+00 -.171E+01 -.167E+01   0.563E-04 -.312E-04 -.123E-03
   -.380E+01 -.164E+01 0.815E+02   0.387E+01 0.118E+01 -.820E+02   -.431E-01 0.418E+00 0.250E+00   0.184E-04 -.827E-04 -.268E-03
   -.655E+01 0.635E+01 0.227E+03   0.654E+01 -.607E+01 -.227E+03   0.816E-01 -.313E+00 0.241E+00   0.897E-05 -.125E-04 0.180E-03
   -.469E+02 0.890E+02 -.493E+03   0.440E+02 -.851E+02 0.490E+03   0.300E+01 -.396E+01 0.250E+01   -.530E-04 -.104E-03 0.699E-04
   -.589E+01 -.433E+01 0.511E+03   0.550E+01 0.713E+01 -.513E+03   0.430E+00 -.282E+01 0.157E+01   -.492E-05 -.660E-04 0.344E-03
   0.155E+01 -.166E+02 -.639E+02   -.226E+01 0.178E+02 0.635E+02   0.450E+00 -.352E+00 0.217E+00   0.702E-04 0.794E-04 -.438E-03
   -.129E+01 0.702E+00 0.381E+03   0.132E+01 -.675E+00 -.380E+03   -.180E-01 0.311E-01 -.338E+00   0.877E-04 -.105E-03 0.538E-03
   -.124E+02 -.224E+02 -.227E+03   0.150E+02 0.222E+02 0.225E+03   -.266E+01 0.233E+00 0.154E+01   0.202E-05 0.403E-04 -.235E-03
   -.257E+01 -.853E+01 0.749E+02   0.239E+01 0.754E+01 -.745E+02   0.120E+00 0.911E+00 -.212E+00   -.104E-04 0.202E-04 -.165E-03
   -.905E-01 0.450E+01 0.232E+03   0.457E+00 -.428E+01 -.233E+03   -.312E+00 -.195E+00 0.244E+00   0.222E-04 -.540E-05 0.221E-03
   -.458E+02 -.770E+02 -.474E+03   0.408E+02 0.781E+02 0.478E+03   0.498E+01 -.114E+01 -.370E+01   -.158E-03 -.421E-04 0.481E-03
   -.663E+01 -.679E+01 0.512E+03   0.611E+01 0.958E+01 -.513E+03   0.567E+00 -.279E+01 0.159E+01   -.225E-05 0.171E-03 0.272E-03
   -.342E+01 0.405E+01 -.103E+03   0.228E+01 -.555E+01 0.101E+03   0.150E+01 0.843E+00 0.249E+01   0.472E-04 -.338E-04 -.366E-03
   -.268E+01 -.642E+01 0.385E+03   0.246E+01 0.606E+01 -.385E+03   0.216E+00 0.365E+00 -.752E-01   0.104E-03 0.501E-04 0.503E-03
   -.263E+02 0.139E+02 -.280E+03   0.237E+02 -.148E+02 0.279E+03   0.270E+01 0.106E+01 0.834E+00   -.483E-04 -.253E-04 -.179E-03
   -.280E+02 0.225E+02 -.553E+03   0.316E+02 -.222E+02 0.551E+03   -.358E+01 -.370E+00 0.246E+01   0.871E-04 0.243E-03 0.564E-03
   -.819E+01 0.741E+02 -.569E+03   0.548E+01 -.723E+02 0.566E+03   0.259E+01 -.185E+01 0.262E+01   -.138E-03 0.579E-04 0.747E-03
   0.191E+02 -.249E+02 -.573E+03   -.147E+02 0.238E+02 0.569E+03   -.384E+01 0.874E+00 0.372E+01   -.126E-03 0.788E-04 0.836E-03
   0.766E+02 -.483E+02 0.902E+03   -.964E+02 0.413E+02 -.928E+03   0.198E+02 0.691E+01 0.256E+02   -.255E-05 -.207E-03 -.289E-03
   0.513E+02 -.247E+02 -.116E+03   -.616E+02 0.369E+02 0.128E+03   0.102E+02 -.122E+02 -.128E+02   -.123E-03 -.157E-03 -.567E-03
   0.108E+03 0.536E+01 0.458E+03   -.132E+03 -.707E+01 -.457E+03   0.240E+02 0.173E+01 -.267E+00   -.634E-04 -.388E-04 0.635E-03
   0.870E+02 0.988E+02 -.341E+03   -.955E+02 -.109E+03 0.322E+03   0.845E+01 0.103E+02 0.188E+02   0.269E-04 -.230E-03 -.151E-03
   -.379E+02 0.794E+02 0.863E+03   0.313E+02 -.109E+03 -.848E+03   0.656E+01 0.291E+02 -.145E+02   -.169E-03 -.164E-03 -.401E-03
   -.623E+02 -.291E+02 0.695E+02   0.807E+02 0.387E+02 -.785E+02   -.184E+02 -.973E+01 0.891E+01   -.123E-03 -.953E-04 -.571E-03
   -.856E+02 0.649E+01 0.447E+03   0.107E+03 -.906E+01 -.447E+03   -.211E+02 0.250E+01 -.808E-01   -.123E-04 -.122E-03 0.709E-03
   0.371E+02 -.271E+02 -.615E+03   -.301E+02 0.135E+02 0.630E+03   -.704E+01 0.136E+02 -.157E+02   0.601E-04 0.265E-03 0.349E-03
   0.168E+02 0.975E+02 0.708E+03   -.204E+02 -.120E+03 -.713E+03   0.369E+01 0.230E+02 0.435E+01   -.896E-04 -.620E-04 0.706E-03
   0.648E+02 -.900E+01 -.912E+02   -.790E+02 0.586E+01 0.756E+02   0.136E+02 0.249E+01 0.168E+02   0.120E-03 0.471E-04 -.787E-03
   0.167E+02 -.936E+02 0.641E+03   -.185E+02 0.115E+03 -.636E+03   0.175E+01 -.212E+02 -.444E+01   -.141E-03 -.146E-03 0.654E-03
   0.479E+02 -.892E+02 -.326E+03   -.531E+02 0.106E+03 0.343E+03   0.528E+01 -.171E+02 -.161E+02   -.575E-04 0.244E-04 -.659E-03
   -.213E+02 0.977E+02 0.159E+03   0.281E+02 -.119E+03 -.150E+03   -.680E+01 0.217E+02 -.901E+01   0.546E-06 -.606E-04 -.908E-04
   0.816E+02 0.892E+02 -.860E+03   -.847E+02 -.728E+02 0.890E+03   0.300E+01 -.164E+02 -.304E+02   0.278E-03 -.253E-03 0.510E-03
   -.257E+02 -.454E+02 0.303E+03   0.322E+02 0.586E+02 -.314E+03   -.654E+01 -.131E+02 0.106E+02   -.373E-04 -.103E-03 0.108E-03
   -.591E+02 0.111E+03 -.948E+03   0.627E+02 -.118E+03 0.970E+03   -.360E+01 0.716E+01 -.223E+02   -.222E-04 0.283E-03 0.579E-03
   0.898E+02 -.468E+02 0.892E+03   -.116E+03 0.423E+02 -.912E+03   0.262E+02 0.445E+01 0.204E+02   0.200E-03 -.316E-03 0.144E-03
   0.719E+02 -.457E+02 -.699E+02   -.873E+02 0.549E+02 0.792E+02   0.151E+02 -.901E+01 -.974E+01   -.244E-04 0.103E-03 -.590E-03
   0.103E+03 -.250E+00 0.455E+03   -.127E+03 -.121E+01 -.455E+03   0.241E+02 0.151E+01 -.452E+00   -.667E-04 0.113E-03 0.687E-03
   -.642E+02 -.156E+02 -.442E+03   0.806E+02 0.361E+01 0.430E+03   -.162E+02 0.120E+02 0.120E+02   0.554E-04 0.228E-03 -.445E-04
   -.458E+02 0.852E+02 0.860E+03   0.400E+02 -.114E+03 -.844E+03   0.583E+01 0.288E+02 -.159E+02   -.857E-04 0.426E-03 -.375E-03
   -.519E+02 -.406E+02 0.580E+02   0.665E+02 0.512E+02 -.689E+02   -.146E+02 -.104E+02 0.109E+02   -.626E-04 0.143E-03 -.390E-03
   -.892E+02 0.391E+01 0.447E+03   0.111E+03 -.563E+01 -.446E+03   -.219E+02 0.170E+01 -.211E+00   -.215E-04 0.175E-04 0.703E-03
   -.641E+02 0.783E+02 -.698E+03   0.842E+02 -.862E+02 0.715E+03   -.201E+02 0.797E+01 -.169E+02   0.613E-04 -.165E-03 0.265E-03
   0.998E+01 0.949E+02 0.693E+03   -.122E+02 -.118E+03 -.696E+03   0.224E+01 0.232E+02 0.246E+01   -.973E-04 0.233E-03 0.684E-03
   0.489E+02 0.310E+02 -.144E+03   -.609E+02 -.345E+02 0.127E+03   0.121E+02 0.341E+01 0.171E+02   0.601E-04 -.260E-05 -.607E-03
   0.183E+02 -.985E+02 0.647E+03   -.199E+02 0.120E+03 -.643E+03   0.163E+01 -.211E+02 -.378E+01   -.169E-03 0.776E-04 0.511E-03
   0.573E+02 0.149E+02 -.404E+03   -.687E+02 -.127E+02 0.421E+03   0.115E+02 -.235E+01 -.166E+02   -.558E-04 0.634E-05 -.552E-03
   -.355E+02 0.765E+02 0.130E+03   0.449E+02 -.956E+02 -.117E+03   -.935E+01 0.192E+02 -.132E+02   0.123E-04 0.673E-04 -.682E-04
   -.413E+02 -.395E+02 0.345E+03   0.522E+02 0.499E+02 -.361E+03   -.109E+02 -.104E+02 0.159E+02   0.167E-04 0.432E-04 0.271E-03
   -.109E+03 -.620E+02 -.943E+03   0.119E+03 0.685E+02 0.967E+03   -.976E+01 -.658E+01 -.239E+02   0.877E-04 0.203E-03 0.127E-02
   0.685E+02 -.479E+02 0.909E+03   -.899E+02 0.413E+02 -.933E+03   0.214E+02 0.665E+01 0.249E+02   0.163E-03 -.149E-03 -.125E-03
   0.536E+02 -.172E+02 -.117E+03   -.667E+02 0.310E+02 0.132E+03   0.132E+02 -.138E+02 -.144E+02   0.153E-03 -.165E-03 -.646E-03
   0.599E+02 0.410E+02 0.545E+03   -.762E+02 -.518E+02 -.557E+03   0.162E+02 0.108E+02 0.121E+02   0.761E-04 -.560E-04 0.692E-03
   -.212E+02 0.111E+03 -.347E+03   0.112E+02 -.126E+03 0.328E+03   0.995E+01 0.147E+02 0.190E+02   0.888E-04 -.195E-03 -.486E-03
   -.578E+02 0.823E+02 0.856E+03   0.544E+02 -.111E+03 -.839E+03   0.331E+01 0.289E+02 -.166E+02   0.284E-03 -.166E-03 -.364E-03
   -.784E+02 -.455E+02 0.117E+03   0.965E+02 0.570E+02 -.131E+03   -.180E+02 -.115E+02 0.136E+02   0.527E-04 -.831E-04 -.539E-03
   -.328E+02 0.437E+02 0.344E+03   0.399E+02 -.561E+02 -.329E+03   -.714E+01 0.124E+02 -.156E+02   0.249E-04 -.139E-03 0.550E-03
   -.791E+02 -.106E+03 -.494E+03   0.884E+02 0.130E+03 0.488E+03   -.924E+01 -.240E+02 0.581E+01   -.604E-04 0.144E-03 0.548E-04
   0.313E-01 0.701E+02 0.696E+03   0.394E+00 -.869E+02 -.700E+03   -.373E+00 0.168E+02 0.365E+01   0.794E-04 -.140E-03 0.574E-03
   0.613E+01 0.619E+02 -.127E+03   -.104E+02 -.779E+02 0.113E+03   0.537E+01 0.157E+02 0.124E+02   -.182E-03 -.575E-04 -.552E-03
   0.545E+01 -.823E+02 0.643E+03   -.827E+01 0.102E+03 -.638E+03   0.278E+01 -.197E+02 -.490E+01   0.104E-03 -.185E-03 0.737E-03
   -.915E+01 -.145E+03 -.316E+03   0.179E+01 0.166E+03 0.330E+03   0.734E+01 -.211E+02 -.138E+02   0.143E-03 0.748E-04 -.591E-03
   -.312E+02 0.591E+02 0.147E+03   0.364E+02 -.743E+02 -.135E+03   -.526E+01 0.152E+02 -.118E+02   0.438E-05 -.443E-04 -.545E-05
   0.881E+01 0.212E+03 -.908E+03   -.143E+02 -.235E+03 0.924E+03   0.559E+01 0.233E+02 -.161E+02   -.330E-03 -.202E-03 0.719E-03
   -.144E+02 -.616E+02 0.290E+03   0.178E+02 0.779E+02 -.299E+03   -.333E+01 -.163E+02 0.904E+01   0.341E-04 -.558E-04 0.137E-03
   0.775E+02 0.124E+03 -.100E+04   -.903E+02 -.126E+03 0.103E+04   0.127E+02 0.247E+01 -.303E+02   0.872E-04 -.206E-03 0.126E-02
   0.705E+02 -.469E+02 0.904E+03   -.927E+02 0.410E+02 -.928E+03   0.222E+02 0.589E+01 0.240E+02   0.942E-04 -.341E-03 0.218E-03
   0.469E+02 -.592E+02 -.110E+03   -.581E+02 0.714E+02 0.125E+03   0.110E+02 -.121E+02 -.154E+02   0.105E-03 0.157E-03 -.632E-03
   0.623E+02 0.448E+02 0.563E+03   -.782E+02 -.567E+02 -.577E+03   0.159E+02 0.120E+02 0.140E+02   0.689E-04 0.894E-04 0.772E-03
   -.279E+02 0.365E+01 -.490E+03   0.295E+02 -.192E+02 0.479E+03   -.137E+01 0.156E+02 0.109E+02   -.131E-03 0.214E-04 0.102E-03
   -.553E+02 0.821E+02 0.856E+03   0.509E+02 -.111E+03 -.840E+03   0.441E+01 0.289E+02 -.166E+02   0.182E-03 0.413E-03 -.245E-03
   -.599E+02 -.362E+02 0.811E+02   0.750E+02 0.482E+02 -.941E+02   -.151E+02 -.119E+02 0.130E+02   0.469E-05 0.112E-03 -.307E-03
   -.509E+02 0.349E+02 0.359E+03   0.615E+02 -.466E+02 -.345E+03   -.106E+02 0.118E+02 -.133E+02   0.490E-04 0.676E-04 0.566E-03
   -.108E+03 0.590E+02 -.650E+03   0.127E+03 -.667E+02 0.657E+03   -.185E+02 0.775E+01 -.750E+01   -.445E-04 -.216E-03 -.249E-03
   0.453E+01 0.491E+02 0.701E+03   -.459E+01 -.641E+02 -.705E+03   0.122E+00 0.150E+02 0.387E+01   0.818E-04 0.259E-03 0.470E-03
   0.424E+02 0.634E+02 -.179E+03   -.561E+02 -.775E+02 0.163E+03   0.130E+02 0.145E+02 0.173E+02   -.888E-05 0.118E-03 -.671E-03
   0.112E+01 -.922E+02 0.655E+03   -.330E+01 0.113E+03 -.651E+03   0.212E+01 -.205E+02 -.390E+01   0.125E-03 0.116E-03 0.575E-03
   0.264E+02 0.164E+02 -.387E+03   -.368E+02 -.988E+01 0.400E+03   0.104E+02 -.647E+01 -.123E+02   0.877E-04 -.673E-04 -.549E-03
   -.362E+02 0.227E+02 0.127E+03   0.460E+02 -.301E+02 -.113E+03   -.976E+01 0.742E+01 -.144E+02   -.227E-04 0.591E-04 0.251E-04
   0.355E+02 -.935E+02 -.625E+03   -.471E+02 0.933E+02 0.603E+03   0.117E+02 -.130E+00 0.220E+02   -.101E-03 0.312E-03 0.888E-03
   -.229E+02 -.528E+02 0.301E+03   0.286E+02 0.659E+02 -.313E+03   -.563E+01 -.131E+02 0.114E+02   0.195E-04 0.718E-04 0.278E-03
   0.988E+02 -.146E+03 -.834E+03   -.108E+03 0.158E+03 0.846E+03   0.907E+01 -.115E+02 -.131E+02   -.187E-03 0.344E-03 0.168E-02
   0.164E+02 0.103E+03 -.953E+03   -.178E+02 -.109E+03 0.973E+03   0.171E+01 0.556E+01 -.198E+02   -.297E-03 0.137E-03 0.156E-02
   0.228E+01 0.357E+01 -.483E+03   -.236E+02 0.205E+02 0.475E+03   0.213E+02 -.241E+02 0.746E+01   0.176E-04 -.123E-04 0.145E-03
   -.822E+02 -.164E+03 -.949E+03   0.108E+03 0.157E+03 0.977E+03   -.258E+02 0.737E+01 -.280E+02   -.345E-03 -.446E-03 0.101E-02
   -.907E+02 0.761E+01 -.924E+03   0.113E+03 0.233E+02 0.934E+03   -.222E+02 -.310E+02 -.104E+02   0.133E-03 0.348E-03 0.152E-02
   0.941E+02 -.155E+03 -.722E+03   -.102E+03 0.179E+03 0.697E+03   0.828E+01 -.243E+02 0.244E+02   -.880E-05 0.181E-03 0.959E-03
   -.619E+02 0.208E+02 -.930E+03   0.402E+02 -.312E+02 0.957E+03   0.213E+02 0.109E+02 -.274E+02   -.470E-03 0.200E-03 0.153E-02
   0.139E+03 -.119E+03 -.782E+03   -.173E+03 0.133E+03 0.810E+03   0.338E+02 -.127E+02 -.253E+02   -.712E-03 0.130E-03 0.165E-02
   -.121E+02 -.496E+02 0.133E+03   0.142E+02 0.564E+02 -.133E+03   -.212E+01 -.687E+01 -.533E+00   -.193E-04 -.269E-04 -.539E-04
   -.436E+02 -.177E+02 0.210E+03   0.475E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.708E+01   0.177E-04 -.172E-04 -.214E-03
   -.197E+02 -.466E+02 0.140E+03   0.227E+02 0.532E+02 -.140E+03   -.307E+01 -.656E+01 0.130E+00   0.543E-04 0.115E-03 -.104E-04
   -.431E+02 -.137E+02 0.210E+03   0.468E+02 0.156E+02 -.217E+03   -.373E+01 -.196E+01 0.721E+01   -.745E-05 0.692E-04 -.191E-03
   -.144E+02 -.493E+02 0.135E+03   0.167E+02 0.560E+02 -.134E+03   -.229E+01 -.675E+01 -.475E+00   0.256E-04 -.108E-04 -.343E-04
   -.410E+02 -.153E+02 0.212E+03   0.442E+02 0.174E+02 -.219E+03   -.327E+01 -.211E+01 0.739E+01   0.611E-04 -.351E-04 -.161E-03
   -.169E+02 -.484E+02 0.136E+03   0.196E+02 0.551E+02 -.135E+03   -.259E+01 -.670E+01 -.325E+00   -.478E-05 -.178E-04 0.754E-05
   -.419E+02 -.148E+02 0.211E+03   0.452E+02 0.167E+02 -.219E+03   -.338E+01 -.199E+01 0.737E+01   0.557E-04 0.877E-04 -.190E-03
   -.327E+02 0.401E+02 -.270E+02   0.384E+02 -.434E+02 0.224E+02   -.569E+01 0.319E+01 0.450E+01   0.201E-04 -.240E-04 -.513E-04
   0.458E+02 0.551E+02 -.963E+02   -.517E+02 -.598E+02 0.929E+02   0.583E+01 0.468E+01 0.331E+01   0.688E-04 -.138E-04 0.575E-04
   0.465E+02 -.769E+02 -.146E+03   -.514E+02 0.836E+02 0.145E+03   0.494E+01 -.669E+01 0.504E+00   -.879E-04 -.696E-04 0.169E-03
   -.237E+02 0.748E+02 -.162E+03   0.261E+02 -.825E+02 0.163E+03   -.236E+01 0.773E+01 -.451E+00   0.479E-04 0.939E-04 0.236E-03
   0.379E+02 -.364E+01 -.193E+03   -.429E+02 0.978E+00 0.199E+03   0.514E+01 0.256E+01 -.601E+01   0.760E-04 0.512E-04 0.187E-03
   -.906E+02 -.149E+02 -.154E+03   0.980E+02 0.165E+02 0.154E+03   -.786E+01 -.155E+01 -.523E+00   0.599E-04 0.551E-04 0.222E-03
   -.545E+02 0.102E+02 -.155E+03   0.623E+02 -.132E+02 0.158E+03   -.739E+01 0.294E+01 -.325E+01   -.184E-03 0.457E-04 0.180E-03
   0.269E+02 -.344E+02 -.746E+02   -.277E+02 0.349E+02 0.640E+02   0.752E+00 -.349E+00 0.916E+01   -.870E-04 0.488E-04 0.374E-03
 -----------------------------------------------------------------------------------------------
   -.141E+03 -.459E+02 0.910E+02   0.114E-12 -.753E-12 0.288E-11   0.141E+03 0.460E+02 -.910E+02   -.138E-02 0.125E-02 0.202E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.23144      1.25624      9.04181         0.014191      0.082449      0.077980
      3.62532      1.19678      7.19420        -0.073335     -0.052032     -0.069034
      2.94788      0.85617     14.26193        -0.136115     -0.133844     -0.201610
      0.96230      3.86229      3.50492        -0.006085     -0.035831     -0.019759
      0.89405      3.71081     10.83523        -0.053585      0.488037     -0.546421
      3.40850      3.60253      5.35461        -0.014691      0.016821     -0.078139
      3.35101      3.38232     12.57334         0.005698     -0.049368     -0.029319
      1.23929      6.13935      8.94711        -0.100954     -0.206390      0.211544
      3.68274      6.07182      7.18273        -0.022808     -0.000472      0.037419
      3.27559      5.74758     14.51736        -0.029810     -0.037233     -0.057883
      1.08982      8.71998      3.43246        -0.001379     -0.010334     -0.036671
      0.84398      8.52481     10.85858         0.416610     -0.190488     -0.021832
      3.48793      8.48349      5.35145        -0.012989     -0.030712     -0.084689
      3.36061      8.16233     12.63857         0.069271     -0.012098      0.012990
      6.07189      1.67656      9.05853         0.018095     -0.046369     -0.202102
      8.45604      0.95268      7.21879         0.073049     -0.029249     -0.102797
      7.91803      1.19313     14.45380         0.146596      0.004736     -0.022474
      5.79779      3.58460      3.47826         0.036184     -0.020203     -0.012592
      5.83046      4.12716     10.79817        -0.257114      0.842874     -0.190133
      8.23616      3.37556      5.37470         0.017796      0.056584     -0.083244
      8.15482      3.44084     12.55648        -0.004658      0.032460     -0.064662
      6.14379      6.60354      9.02142        -0.062124     -0.077248      0.114403
      8.51838      5.88055      7.14556         0.054818      0.021460      0.025437
      7.98948      6.40805     15.24419        -0.046455      0.010651     -0.007594
      5.86898      8.46188      3.45629         0.038144     -0.000429      0.004125
      5.73321      9.00119     10.85066         0.362860     -0.661058      0.618006
      8.33456      8.27454      5.30321         0.004388      0.004938     -0.107960
      8.18588      8.34250     12.76090         0.029586      0.207417     -0.086911
      9.40704      3.77351     15.24573         0.062256     -0.094158     -0.034512
      5.27057      2.10181     15.21237        -0.122233     -0.050948     -0.029712
      5.60391      4.94986     16.35996         0.550887     -0.247062     -0.221251
      0.68013      0.15666      2.41968        -0.009855     -0.016786      0.017437
      0.77674      0.28839     10.27115        -0.113425     -0.012060     -0.033565
      2.92021      2.35439      6.28671         0.004987      0.008212      0.033581
      2.94545      1.82101     12.93821        -0.019108     -0.000752     -0.040427
      1.48725      2.62644      2.51923         0.006467      0.038780      0.008991
      1.50449      2.70336      9.72062        -0.028568     -0.154648     -0.072576
      4.05737      4.77897      6.27447         0.023341     -0.073127     -0.009546
      3.49485      4.24985     13.95289        -0.038575     -0.053777     -0.123383
      4.51547      3.01862      4.31122         0.031313     -0.021750      0.009269
      4.35234      3.66185     11.25916        -0.511368     -0.651857      1.287453
      2.15280      4.25210      4.55288        -0.039515      0.020428      0.017094
      1.91750      3.96421     12.03455         0.023343      0.018660      0.010990
      2.58763      0.69299      8.34567         0.023484     -0.004395     -0.018108
      1.46759      0.69991     14.91975        -0.078515      0.021198      0.047406
      0.11914      1.41836      7.87318        -0.034012      0.025354     -0.023852
      8.72544      2.25507     15.42564         0.013310      0.046986      0.037488
      0.47749      5.07869      2.56876        -0.004981     -0.014940      0.022363
      0.67346      5.14452     10.10211        -0.265955      0.153407     -0.443454
      2.98699      7.24018      6.28258        -0.014286      0.048382     -0.008617
      3.73019      6.70700     13.25861         0.150580      0.037684      0.059757
      1.59822      7.43957      2.49717         0.003891     -0.000947      0.018398
      1.38621      7.59228      9.65365        -0.040590      0.120889      0.021084
      4.09230      9.67716      6.28416         0.019996     -0.028049      0.021212
      3.65330      9.19902     13.85398         0.021602      0.017356     -0.008199
      4.62673      7.89546      4.34654         0.013589      0.003092      0.029065
      4.26854      8.48829     11.32903         0.129908     -0.082017      0.001512
      2.25809      9.11915      4.50065        -0.018588      0.025541      0.028946
      1.81179      8.40778     12.17090         0.057600     -0.134457      0.014366
      2.68258      5.63446      8.39551         0.059932      0.020780     -0.066612
      0.26254      6.26723      7.65904        -0.010423      0.061030     -0.076017
      8.99907      5.24576     15.90917         0.218305     -0.012181      0.131074
      5.41966      9.63397      2.44706         0.011125     -0.015324      0.011040
      5.59094      0.79048     10.34187         0.079279     -0.057300      0.245069
      7.94797      1.90773      6.00750        -0.026076      0.024707      0.038732
      7.64408      1.95507     13.02670        -0.019710      0.024774     -0.002613
      6.32127      2.31611      2.53522        -0.016991      0.023143      0.007937
      6.40232      3.17232      9.60885         0.081141     -0.054944      0.189313
      8.54868      4.34355      6.64167        -0.012495     -0.088379     -0.034259
      8.97283      4.18238     13.72666         0.074939     -0.000747      0.005056
      9.48451      3.21744      4.35364         0.052254     -0.032754     -0.000895
      9.20524      3.18990     11.41077         1.101512     -0.320865     -1.727706
      6.96219      3.95791      4.55639        -0.042003      0.013001      0.013037
      6.86507      4.24912     12.05245        -0.009549     -0.001289     -0.031203
      7.37668      0.95853      8.42851        -0.087332      0.025445      0.078761
      6.49927      0.98519     15.26101         0.107969     -0.220951     -0.016212
      4.93530      1.82047      7.91530         0.073236      0.015723      0.084534
      3.82807      1.43678     15.51192        -0.049584     -0.043693      0.047305
      5.38295      4.77343      2.47535        -0.005889     -0.002684     -0.008838
      5.71103      5.65066     10.26152        -0.191600      0.063859     -0.336072
      8.03299      6.78748      5.88898        -0.032228      0.039729      0.002237
      8.15506      7.00650     13.71263         0.224094     -0.003814     -0.038823
      6.36138      7.17899      2.51733         0.011574      0.018025      0.011612
      6.30128      8.10329      9.62575        -0.000836      0.120262     -0.050519
      8.65088      9.21306      6.59520         0.010903     -0.026269      0.018385
      8.63285      9.54037     13.91041        -0.062052      0.003060      0.044623
      9.58184      8.14126      4.28272         0.061795     -0.026943      0.014674
      9.10970      8.08260     11.38462        -0.715703      0.396558      1.692609
      7.06457      8.87128      4.48811        -0.056060      0.040666     -0.002786
      6.74275      8.83669     12.16519        -0.057573      0.006292     -0.055714
      7.54638      6.06967      8.42733        -0.021832     -0.008492     -0.004646
      6.55800      5.65810     15.24363        -0.014161     -0.330654     -0.334032
      5.05150      6.64868      7.82851         0.006842      0.020771     -0.045297
      4.19779      5.70765     15.91109        -0.371564      0.099618     -0.264327
      5.40979      3.34036     16.21768         0.310135      0.065247      0.003616
      5.27860      2.62024     13.65045        -0.057197     -0.031630     -0.132681
      8.07794      7.58756     16.37241         0.118445      0.028893      0.039751
      1.18607      3.56419     15.76368        -0.025670     -0.049074     -0.024138
      1.76125      6.29308     14.78139         0.185764      0.111997      0.160822
      6.37799      4.98112     17.84275        -0.368304      0.480853     -0.276962
      4.03890      6.30649     18.37436        -0.921140      0.465438      2.836946
      0.98784      1.10046      2.51593         0.003315     -0.015883     -0.013402
      1.92887      2.91052      1.70251         0.007517     -0.015771     -0.004712
      0.91756      5.97300      2.56970         0.009970      0.009025     -0.010861
      2.02938      7.68826      1.66312         0.000506     -0.015763      0.005627
      5.75480      0.82636      2.53414         0.003874     -0.014107     -0.028098
      6.69750      2.58163      1.68004         0.000617     -0.011737      0.001842
      5.75744      5.69562      2.54052         0.013782      0.016390     -0.010954
      6.75099      7.43171      1.66419         0.004910     -0.019901      0.004822
      5.99246      2.21361     13.11660         0.080944     -0.067825     -0.144251
      0.78513      0.14122     14.50211        -0.049606     -0.030078     -0.026875
      7.49221      8.35674     16.28294        -0.005779      0.021640      0.002043
      1.45006      2.61996     15.80389        -0.011655      0.053626     -0.004237
      1.17791      5.97505     15.49059         0.183991     -0.101737      0.227912
      7.33851      5.17947     17.87146        -0.469495      0.127943     -0.184458
      4.88179      5.97307     18.70191         0.404570     -0.057095     -0.135187
      4.01101      6.32236     17.43362        -0.052896      0.160082     -1.521280
 -----------------------------------------------------------------------------------
    total drift:                                0.028815      0.098430      0.048579


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -846.1836076942 eV

  energy  without entropy=     -846.1952036121  energy(sigma->0) =     -846.18747300
 


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




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



volume of typ            1:     8.0 %

volume of typ            2:     5.1 %

volume of typ            3:     0.1 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.618   0.980   0.516   2.115
    2        0.619   0.978   0.513   2.110
    3        0.632   0.992   0.509   2.134
    4        0.627   0.982   0.503   2.113
    5        0.624   0.996   0.529   2.149
    6        0.619   0.975   0.509   2.103
    7        0.605   0.926   0.472   2.002
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.618   0.956   0.484   2.058
   11        0.627   0.983   0.505   2.115
   12        0.620   0.980   0.515   2.115
   13        0.619   0.975   0.508   2.102
   14        0.621   0.979   0.510   2.110
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.620   0.951   0.476   2.047
   18        0.629   0.982   0.501   2.112
   19        0.622   0.987   0.519   2.128
   20        0.617   0.981   0.519   2.118
   21        0.637   1.033   0.558   2.228
   22        0.619   0.988   0.526   2.134
   23        0.621   0.989   0.524   2.133
   24        0.621   0.956   0.480   2.057
   25        0.629   0.982   0.500   2.112
   26        0.615   0.965   0.501   2.081
   27        0.617   0.981   0.518   2.116
   28        0.601   0.900   0.440   1.941
   29        0.623   0.957   0.475   2.055
   30        0.631   0.993   0.510   2.134
   31        0.617   0.946   0.473   2.036
   32        1.239   2.973   0.009   4.220
   33        1.232   2.999   0.005   4.236
   34        1.235   2.987   0.006   4.227
   35        1.236   2.980   0.006   4.221
   36        1.238   2.973   0.010   4.220
   37        1.234   2.999   0.006   4.239
   38        1.233   2.996   0.005   4.233
   39        1.236   3.004   0.006   4.246
   40        1.235   2.990   0.006   4.230
   41        1.234   2.976   0.005   4.215
   42        1.234   2.991   0.005   4.230
   43        1.237   3.006   0.006   4.249
   44        1.235   2.991   0.006   4.232
   45        1.239   2.974   0.010   4.222
   46        1.230   3.005   0.005   4.240
   47        1.236   2.961   0.006   4.202
   48        1.239   2.972   0.009   4.220
   49        1.232   3.001   0.005   4.237
   50        1.235   2.988   0.006   4.228
   51        1.234   2.985   0.006   4.225
   52        1.238   2.972   0.010   4.219
   53        1.233   3.003   0.005   4.241
   54        1.233   2.993   0.005   4.231
   55        1.241   2.990   0.007   4.238
   56        1.235   2.991   0.006   4.231
   57        1.232   2.998   0.005   4.235
   58        1.234   2.992   0.005   4.231
   59        1.233   2.991   0.005   4.228
   60        1.236   2.989   0.006   4.231
   61        1.233   3.001   0.005   4.239
   62        1.240   2.953   0.006   4.199
   63        1.240   2.971   0.009   4.219
   64        1.235   2.992   0.006   4.233
   65        1.234   2.997   0.006   4.236
   66        1.242   2.992   0.007   4.241
   67        1.238   2.973   0.010   4.221
   68        1.236   2.988   0.006   4.230
   69        1.233   3.002   0.005   4.240
   70        1.241   2.998   0.007   4.246
   71        1.230   3.006   0.005   4.240
   72        1.233   3.022   0.006   4.260
   73        1.232   2.996   0.005   4.233
   74        1.238   2.997   0.006   4.241
   75        1.232   3.005   0.005   4.242
   76        1.240   2.959   0.007   4.206
   77        1.231   3.005   0.005   4.241
   78        1.245   2.976   0.008   4.229
   79        1.239   2.972   0.009   4.220
   80        1.234   3.001   0.005   4.241
   81        1.235   2.994   0.006   4.235
   82        1.230   2.977   0.005   4.211
   83        1.238   2.973   0.010   4.220
   84        1.234   2.998   0.006   4.237
   85        1.232   2.999   0.005   4.236
   86        1.234   2.947   0.005   4.186
   87        1.229   3.009   0.004   4.242
   88        1.238   2.959   0.006   4.203
   89        1.233   2.995   0.005   4.233
   90        1.229   2.979   0.004   4.213
   91        1.231   3.008   0.005   4.244
   92        1.239   2.996   0.006   4.242
   93        1.231   3.007   0.005   4.242
   94        1.234   2.977   0.005   4.216
   95        1.233   3.005   0.005   4.243
   96        1.246   2.987   0.011   4.243
   97        1.243   2.958   0.011   4.211
   98        1.246   2.956   0.011   4.213
   99        1.240   2.967   0.010   4.217
  100        1.240   2.948   0.010   4.198
  101        1.243   2.983   0.016   4.242
  102        0.138   0.006   0.000   0.145
  103        0.153   0.006   0.000   0.159
  104        0.138   0.006   0.000   0.145
  105        0.153   0.006   0.000   0.159
  106        0.138   0.006   0.000   0.145
  107        0.153   0.006   0.000   0.159
  108        0.138   0.006   0.000   0.145
  109        0.153   0.006   0.000   0.159
  110        0.148   0.006   0.000   0.155
  111        0.148   0.006   0.000   0.154
  112        0.152   0.006   0.000   0.159
  113        0.147   0.006   0.000   0.153
  114        0.150   0.006   0.000   0.157
  115        0.148   0.006   0.000   0.154
  116        0.157   0.006   0.000   0.164
  117        0.163   0.008   0.001   0.172
--------------------------------------------------
tot         108.12  239.41   16.13  363.66
 

 total amount of memory used by VASP MPI-rank0   426159. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12093. 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):     1069.313
                            User time (sec):      879.544
                          System time (sec):      189.770
                         Elapsed time (sec):     1069.833
  
                   Maximum memory used (kb):      947176.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       306869
                          Major page faults:            0
                 Voluntary context switches:        22338