iterations/neb0_image04_iter84_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)

Status: running
 vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex                        
  
 MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
 com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
 6685
 
 This VASP executable licensed from Materials Design, Inc.
 
 executed on                        Lin64 date 2025.07.02  05:02:29
 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  0.299  0.087  0.608-  55 1.62  45 1.63  35 1.64  78 1.65
   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  0.345  0.536-  39 1.64  43 1.64  35 1.66  41 1.67
   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  0.338  0.590  0.618-  39 1.62  99 1.63  51 1.64  94 1.66
  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  0.837  0.539-  51 1.62  57 1.62  55 1.63  59 1.63
  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  0.124  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  0.838  0.355  0.536-  72 1.58  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  0.822  0.655  0.649-  92 1.63  97 1.64  82 1.65  62 1.69
  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  0.841  0.858  0.545-  90 1.64  82 1.64  88 1.67  86 1.72
  29  0.967  0.388  0.651-  98 1.62  70 1.64  62 1.67  47 1.68
  30  0.540  0.216  0.648-  95 1.62  78 1.62  96 1.65  76 1.67
  31  0.576  0.513  0.694-  92 1.64  95 1.64 100 1.65  94 1.65
  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  0.298  0.185  0.551-   3 1.64   7 1.66
  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  0.357  0.435  0.595-  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 1.67
  42  0.221  0.436  0.194-   6 1.63   4 1.63
  43  0.197  0.407  0.513-   5 1.60   7 1.64
  44  0.266  0.071  0.356-   1 1.63   2 1.63
  45  0.148  0.070  0.636- 111 0.98   3 1.63
  46  0.012  0.146  0.336-  16 1.62   1 1.62
  47  0.895  0.233  0.659-  17 1.65  29 1.68
  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  0.385  0.688  0.565-  14 1.62  10 1.64
  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  0.374  0.944  0.591-   3 1.62  14 1.63
  56  0.475  0.810  0.186-  13 1.63  25 1.63
  57  0.438  0.871  0.484-  14 1.62  26 1.62
  58  0.232  0.936  0.192-  13 1.62  11 1.63
  59  0.186  0.859  0.519-  14 1.63  12 1.63
  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  0.925  0.538  0.680-  29 1.67  24 1.69
  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  0.204  0.557-  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  0.924  0.430  0.586-  21 1.61  29 1.64
  71  0.973  0.330  0.186-  20 1.62   4 1.62
  72  0.945  0.327  0.487-  21 1.58   5 1.63
  73  0.714  0.406  0.194-  20 1.62  18 1.63
  74  0.705  0.437  0.514-  21 1.60  19 1.63
  75  0.757  0.098  0.360-  15 1.62  16 1.62
  76  0.666  0.100  0.651-  17 1.65  30 1.67
  77  0.506  0.187  0.338-  15 1.62   2 1.62
  78  0.390  0.151  0.661-  30 1.62   3 1.65
  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  0.845  0.720  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  0.885  0.981  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 1.67
  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  0.678  0.572  0.644-  24 1.63  31 1.64
  93  0.518  0.682  0.334-  22 1.62   9 1.62
  94  0.432  0.592  0.678-  31 1.65  10 1.66
  95  0.566  0.345  0.691-  30 1.62  31 1.64
  96  0.537  0.262  0.580- 110 0.98  30 1.65
  97  0.828  0.775  0.698- 112 0.97  24 1.64
  98  0.124  0.366  0.673- 113 0.98  29 1.62
  99  0.186  0.649  0.635- 114 0.97  10 1.63
 100  0.646  0.547  0.756- 115 0.97  31 1.65
 101  0.400  0.615  0.793- 117 0.97 116 0.97
 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  0.614  0.225  0.558-  96 0.98
 111  0.077  0.013  0.619-  45 0.98
 112  0.772  0.857  0.694-  97 0.97
 113  0.151  0.270  0.675-  98 0.98
 114  0.138  0.610  0.667-  99 0.97
 115  0.746  0.542  0.756- 100 0.97
 116  0.497  0.632  0.800- 101 0.97
 117  0.380  0.660  0.757- 101 0.97
 
  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
     0.299306410  0.087386790  0.607624410
     0.098754660  0.396363280  0.149605890
     0.091750500  0.380817380  0.462496790
     0.349793920  0.369705280  0.228559080
     0.343677530  0.345275170  0.536307060
     0.127180760  0.630044270  0.381903530
     0.377937440  0.623114260  0.306591650
     0.337809680  0.590099370  0.618496710
     0.111841320  0.894877960  0.146512900
     0.086612610  0.874849490  0.463493530
     0.357945350  0.870609010  0.228424420
     0.345040380  0.836996800  0.539263880
     0.623120740  0.172055220  0.386659330
     0.867791580  0.097768140  0.308130770
     0.812666700  0.124122580  0.617416070
     0.594991240  0.367865590  0.148467950
     0.598344300  0.423545010  0.460915150
     0.845226950  0.346413570  0.229416780
     0.837682050  0.355263050  0.536119560
     0.630499440  0.677681050  0.385075330
     0.874189030  0.603484920  0.305004830
     0.822062580  0.655268570  0.649300560
     0.602297830  0.868391200  0.147530340
     0.588364490  0.923737220  0.463155620
     0.855324540  0.849165190  0.226365170
     0.840872200  0.857704950  0.544541510
     0.966822090  0.387783020  0.651005890
     0.539950800  0.216258360  0.648328760
     0.576107320  0.512672790  0.694047940
     0.069797280  0.016076620  0.103283030
     0.079711850  0.029595340  0.438419330
     0.299683470  0.241616580  0.268345370
     0.297523790  0.185440210  0.550903520
     0.152627170  0.269535860  0.107532220
     0.154396910  0.277429470  0.414920370
     0.416383490  0.490435990  0.267822790
     0.357334520  0.434818660  0.595274780
     0.463395240  0.309782700  0.184022700
     0.446654460  0.375793310  0.480591990
     0.220928500  0.436366630  0.194337700
     0.197162550  0.407290430  0.513435930
     0.265553040  0.071117070  0.356231120
     0.147909840  0.070186600  0.636242960
     0.012226590  0.145558030  0.336063180
     0.895049170  0.232844640  0.659271070
     0.049001660  0.521195200  0.109646240
     0.069113070  0.527951150  0.431203830
     0.306536350  0.743015770  0.268168910
     0.384951030  0.687719550  0.564893400
     0.164015340  0.763477170  0.106590760
     0.142258330  0.779149460  0.412061900
     0.419967880  0.993107300  0.268236470
     0.373650830  0.943661030  0.591273540
     0.474812960  0.810262580  0.185530300
     0.438054170  0.871101010  0.483574700
     0.231734160  0.935842340  0.192108360
     0.185754540  0.858683210  0.519375130
     0.275296870  0.578229810  0.358358600
     0.026943220  0.643167600  0.326922520
     0.924956400  0.537783980  0.680291880
     0.556186430  0.988675300  0.104451720
     0.573763750  0.081122520  0.441438260
     0.815651800  0.195778470  0.256427260
     0.784005410  0.203913700  0.556976420
     0.648713400  0.237688230  0.108214840
     0.657030600  0.325555300  0.410149520
     0.877298620  0.445752450  0.283496540
     0.924478980  0.430092640  0.585801270
     0.973337730  0.330186080  0.185833320
     0.944677150  0.327359510  0.487063690
     0.714486690  0.406175750  0.194487420
     0.704662360  0.436814380  0.514349160
     0.757023620  0.098367930  0.359767150
     0.665802810  0.100046430  0.650850290
     0.506479600  0.186823210  0.337860890
     0.389861430  0.151164800  0.660835900
     0.552418840  0.489868350  0.105659010
     0.586087660  0.579892960  0.438008160
     0.824376510  0.696557110  0.251368310
     0.844760570  0.720289140  0.584929220
     0.652829290  0.736735910  0.107450990
     0.646662320  0.831590890  0.410870700
     0.887787000  0.945480190  0.281512970
     0.885376910  0.980598430  0.594058910
     0.983325480  0.835488210  0.182805940
     0.934873140  0.829467640  0.485947470
     0.724993590  0.910405040  0.191573100
     0.691911670  0.906591530  0.519274060
     0.774439330  0.622893030  0.359716800
     0.677964050  0.571512610  0.644007810
     0.518404930  0.682313640  0.334156250
     0.431909880  0.591911060  0.677584110
     0.566282670  0.344838670  0.690546250
     0.536778810  0.262083690  0.580382860
     0.827962420  0.775077680  0.698449800
     0.123549420  0.366097980  0.672509240
     0.185679830  0.648798340  0.634636850
     0.646107030  0.547337340  0.756382410
     0.399963520  0.615429640  0.792693310
     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
     0.613797790  0.225272620  0.558044930
     0.076967760  0.013017030  0.618792520
     0.772064440  0.856924390  0.694436180
     0.151053430  0.269559100  0.674541750
     0.138162780  0.609827020  0.667243960
     0.745774620  0.541595220  0.756279110
     0.496843620  0.631623190  0.800284890
     0.380177410  0.660072230  0.756581680

  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
   0.29930641  0.08738679  0.60762441
   0.09875466  0.39636328  0.14960589
   0.09175050  0.38081738  0.46249679
   0.34979392  0.36970528  0.22855908
   0.34367753  0.34527517  0.53630706
   0.12718076  0.63004427  0.38190353
   0.37793744  0.62311426  0.30659165
   0.33780968  0.59009937  0.61849671
   0.11184132  0.89487796  0.14651290
   0.08661261  0.87484949  0.46349353
   0.35794535  0.87060901  0.22842442
   0.34504038  0.83699680  0.53926388
   0.62312074  0.17205522  0.38665933
   0.86779158  0.09776814  0.30813077
   0.81266670  0.12412258  0.61741607
   0.59499124  0.36786559  0.14846795
   0.59834430  0.42354501  0.46091515
   0.84522695  0.34641357  0.22941678
   0.83768205  0.35526305  0.53611956
   0.63049944  0.67768105  0.38507533
   0.87418903  0.60348492  0.30500483
   0.82206258  0.65526857  0.64930056
   0.60229783  0.86839120  0.14753034
   0.58836449  0.92373722  0.46315562
   0.85532454  0.84916519  0.22636517
   0.84087220  0.85770495  0.54454151
   0.96682209  0.38778302  0.65100589
   0.53995080  0.21625836  0.64832876
   0.57610732  0.51267279  0.69404794
   0.06979728  0.01607662  0.10328303
   0.07971185  0.02959534  0.43841933
   0.29968347  0.24161658  0.26834537
   0.29752379  0.18544021  0.55090352
   0.15262717  0.26953586  0.10753222
   0.15439691  0.27742947  0.41492037
   0.41638349  0.49043599  0.26782279
   0.35733452  0.43481866  0.59527478
   0.46339524  0.30978270  0.18402270
   0.44665446  0.37579331  0.48059199
   0.22092850  0.43636663  0.19433770
   0.19716255  0.40729043  0.51343593
   0.26555304  0.07111707  0.35623112
   0.14790984  0.07018660  0.63624296
   0.01222659  0.14555803  0.33606318
   0.89504917  0.23284464  0.65927107
   0.04900166  0.52119520  0.10964624
   0.06911307  0.52795115  0.43120383
   0.30653635  0.74301577  0.26816891
   0.38495103  0.68771955  0.56489340
   0.16401534  0.76347717  0.10659076
   0.14225833  0.77914946  0.41206190
   0.41996788  0.99310730  0.26823647
   0.37365083  0.94366103  0.59127354
   0.47481296  0.81026258  0.18553030
   0.43805417  0.87110101  0.48357470
   0.23173416  0.93584234  0.19210836
   0.18575454  0.85868321  0.51937513
   0.27529687  0.57822981  0.35835860
   0.02694322  0.64316760  0.32692252
   0.92495640  0.53778398  0.68029188
   0.55618643  0.98867530  0.10445172
   0.57376375  0.08112252  0.44143826
   0.81565180  0.19577847  0.25642726
   0.78400541  0.20391370  0.55697642
   0.64871340  0.23768823  0.10821484
   0.65703060  0.32555530  0.41014952
   0.87729862  0.44575245  0.28349654
   0.92447898  0.43009264  0.58580127
   0.97333773  0.33018608  0.18583332
   0.94467715  0.32735951  0.48706369
   0.71448669  0.40617575  0.19448742
   0.70466236  0.43681438  0.51434916
   0.75702362  0.09836793  0.35976715
   0.66580281  0.10004643  0.65085029
   0.50647960  0.18682321  0.33786089
   0.38986143  0.15116480  0.66083590
   0.55241884  0.48986835  0.10565901
   0.58608766  0.57989296  0.43800816
   0.82437651  0.69655711  0.25136831
   0.84476057  0.72028914  0.58492922
   0.65282929  0.73673591  0.10745099
   0.64666232  0.83159089  0.41087070
   0.88778700  0.94548019  0.28151297
   0.88537691  0.98059843  0.59405891
   0.98332548  0.83548821  0.18280594
   0.93487314  0.82946764  0.48594747
   0.72499359  0.91040504  0.19157310
   0.69191167  0.90659153  0.51927406
   0.77443933  0.62289303  0.35971680
   0.67796405  0.57151261  0.64400781
   0.51840493  0.68231364  0.33415625
   0.43190988  0.59191106  0.67758411
   0.56628267  0.34483867  0.69054625
   0.53677881  0.26208369  0.58038286
   0.82796242  0.77507768  0.69844980
   0.12354942  0.36609798  0.67250924
   0.18567983  0.64879834  0.63463685
   0.64610703  0.54733734  0.75638241
   0.39996352  0.61542964  0.79269331
   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
   0.61379779  0.22527262  0.55804493
   0.07696776  0.01301703  0.61879252
   0.77206444  0.85692439  0.69443618
   0.15105343  0.26955910  0.67454175
   0.13816278  0.60982702  0.66724396
   0.74577462  0.54159522  0.75627911
   0.49684362  0.63162319  0.80028489
   0.38017741  0.66007223  0.75658168
 
 position of ions in cartesian coordinates  (Angst):
   1.23144282  1.25623588  9.04180533
   3.62532164  1.19678140  7.19419868
   2.91653744  0.85152485 14.23523024
   0.96229701  3.86229064  3.50491892
   0.89404623  3.71080641 10.83522680
   3.40850389  3.60252655  5.35460899
   3.34890383  3.36447174 12.56443018
   1.23929002  6.13935298  8.94711369
   3.68274336  6.07182475  7.18273107
   3.29172562  5.75011709 14.48994300
   1.08981761  8.71997720  3.43245734
   0.84398099  8.52481338 10.85857810
   3.48793403  8.48349279  5.35145422
   3.36218388  8.15596466 12.63370162
   6.07188789  1.67656112  9.05853105
   8.45603885  0.95268404  7.21878908
   7.91888438  1.20949014 14.46462611
   5.79778504  3.58460003  3.47825962
   5.83045833  4.12715811 10.79817264
   8.23616187  3.37556468  5.37470291
   8.16264195  3.46179684 12.56003749
   6.14378830  6.60354101  9.02142161
   8.51837765  5.88055018  7.14555556
   8.01044084  6.38514663 15.21160574
   5.86898279  8.46188174  3.45629360
   5.73321187  9.00119107 10.85066166
   8.33455602  8.27453734  5.30321077
   8.19372780  8.35775150 12.75734424
   9.42102383  3.77868184 15.25155767
   5.26145338  2.10729066 15.18883872
   5.61377408  4.99564772 16.25993304
   0.68012703  0.15665573  2.41968178
   0.77673777  0.28838646 10.27114777
   2.92021163  2.35438927  6.28670946
   2.89916702  1.80698875 12.90639138
   1.48724799  2.62644367  2.51923044
   1.50449290  2.70336153  9.72062165
   4.05737397  4.77896523  6.27446662
   3.48198191  4.23701217 13.94590706
   4.51547151  3.01862176  4.31122493
   4.35234399  3.66185027 11.25915535
   2.15279800  4.25209608  4.55288145
   1.92121498  3.96876828 12.02861267
   2.58763380  0.69298749  8.34566869
   1.44128081  0.68392069 14.90569647
   0.11913981  1.41836402  7.87318064
   8.72164553  2.26891268 15.44519166
   0.47748786  5.07869281  2.56875702
   0.67345987  5.14452495 10.10210534
   2.98698829  7.24018343  6.28257541
   3.75108602  6.70135937 13.23414181
   1.59821796  7.43956586  2.49717422
   1.38621069  7.59228167  9.65365433
   4.09230141  9.67715533  6.28415818
   3.64097326  9.19533505 13.85216729
   4.62672942  7.89545786  4.34654450
   4.26854001  8.48828699 11.32903333
   2.25809181  9.11914723  4.50065318
   1.81005168  8.36728398 12.16775435
   2.68258080  5.63445630  8.39551061
   0.26254336  6.26723091  7.65903618
   9.01307115  5.24033919 15.93766047
   5.41965855  9.63396850  2.44706147
   5.59093758  0.79048379 10.34187430
   7.94797215  1.90772806  6.00749579
   7.63959960  1.98700035 13.04866534
   6.32127096  2.31611017  2.53522264
   6.40231642  3.17231502  9.60885171
   8.54867849  4.34355451  6.64166622
   9.00841901  4.19096031 13.72396470
   9.48451431  3.21743882  4.35364355
   9.20523645  3.18989582 11.41077227
   6.96218694  3.95790648  4.55638904
   6.86645553  4.25645910 12.05000753
   7.37668040  0.95852859  8.42850966
   6.48779564  0.97488443 15.24791232
   4.93529930  1.82046514  7.91529682
   3.79893453  1.47299818 15.48185200
   5.38294595  4.77343396  2.47534548
   5.71102571  5.65066257 10.26151501
   8.03298851  6.78747538  5.88897633
   8.23161732  7.01872787 13.70353459
   6.36137751  7.17899046  2.51732741
   6.30128458  8.10328774  9.62574728
   8.65088062  9.21306153  6.59519578
   8.62739593  9.55526489 13.91742204
   9.58183814  8.14126447  4.28271906
   9.10970304  8.08259811 11.38462182
   7.06456954  8.87127804  4.48811328
   6.74220872  8.83411798 12.16538651
   7.54638465  6.06966901  8.42733008
   6.60629865  5.56900176 15.08760889
   5.05150353  6.64868245  7.82850569
   4.20866808  5.76777078 15.87422370
   5.51803955  3.36021835 16.17789657
   5.23054449  2.55382734 13.59702392
   8.06793077  7.55260494 16.36305841
   1.20390508  3.56737587 15.75533127
   1.80932368  6.32209864 14.86806904
   6.29587365  5.33343019 17.72028506
   3.89737253  5.99694335 18.57096520
   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
   5.98104208  2.19512850 13.07369805
   0.74999848  0.12684211 14.49687314
   7.52324296  8.35014547 16.26902861
   1.47191296  2.62667013 15.80294827
   1.34630234  5.94234963 15.63197798
   7.26706655  5.27747713 17.71786498
   4.84140322  6.15473848 18.74881831
   3.70457034  6.43195503 17.72495349
 


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


 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   426161. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12095. 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         1353 (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) : 0.4236751E+04  (-0.2386631E+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  =     46265.79009070
  -Hartree energ DENC   =    -76370.38187856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.09086216
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =        -0.01183622
  eigenvalues    EBANDS =     -1931.79649236
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4236.75066213 eV

  energy without entropy =     4236.76249835  energy(sigma->0) =     4236.75460754


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




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



 eigenvalue-minimisations  :  3342
 total energy-change (2. order) :-0.4663696E+04  (-0.4566101E+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  =     46265.79009070
  -Hartree energ DENC   =    -76370.38187856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.09086216
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01983297
  eigenvalues    EBANDS =     -6595.52431934
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -426.94549566 eV

  energy without entropy =     -426.96532863  energy(sigma->0) =     -426.95210665


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5159316E+03  (-0.5136692E+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  =     46265.79009070
  -Hartree energ DENC   =    -76370.38187856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.09086216
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01243955
  eigenvalues    EBANDS =     -7111.44857287
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -942.87714262 eV

  energy without entropy =     -942.88958217  energy(sigma->0) =     -942.88128914


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.1241132E+02  (-0.1236406E+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  =     46265.79009070
  -Hartree energ DENC   =    -76370.38187856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.09086216
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01240299
  eigenvalues    EBANDS =     -7123.85985510
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.28846140 eV

  energy without entropy =     -955.30086439  energy(sigma->0) =     -955.29259573


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




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



 eigenvalue-minimisations  :  3201
 total energy-change (2. order) :-0.4085872E+00  (-0.4080258E+00)
 number of electron     559.9999624 magnetization 
 augmentation part       51.8877349 magnetization 

 Broyden mixing:
  rms(total) = 0.81222E+01    rms(broyden)= 0.81165E+01
  rms(prec ) = 0.84338E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46265.79009070
  -Hartree energ DENC   =    -76370.38187856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.09086216
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01237314
  eigenvalues    EBANDS =     -7124.26841241
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.69704857 eV

  energy without entropy =     -955.70942171  energy(sigma->0) =     -955.70117295


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) : 0.1080329E+03  (-0.4705884E+02)
 number of electron     559.9999685 magnetization 
 augmentation part       42.2481878 magnetization 

 Broyden mixing:
  rms(total) = 0.37620E+01    rms(broyden)= 0.37597E+01
  rms(prec ) = 0.37947E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1347
  1.1347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46265.79009070
  -Hartree energ DENC   =    -77675.18189521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.99781718
  PAW double counting   =     45897.26095902   -45500.62008405
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5771.63977932
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.66412483 eV

  energy without entropy =     -847.67572069  energy(sigma->0) =     -847.66799012


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




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



 eigenvalue-minimisations  :  3543
 total energy-change (2. order) : 0.4567104E+00  (-0.1443389E+01)
 number of electron     559.9999687 magnetization 
 augmentation part       41.5661915 magnetization 

 Broyden mixing:
  rms(total) = 0.14608E+01    rms(broyden)= 0.14606E+01
  rms(prec ) = 0.14888E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2784
  1.2784  1.2784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46265.79009070
  -Hartree energ DENC   =    -77884.27931236
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1811.15134769
  PAW double counting   =     65545.40742677   -65148.44006018
  entropy T*S    EENTRO =         0.01159583
  eigenvalues    EBANDS =     -5573.56567386
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.20741442 eV

  energy without entropy =     -847.21901025  energy(sigma->0) =     -847.21127970


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




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



 eigenvalue-minimisations  :  3174
 total energy-change (2. order) : 0.3332417E+00  (-0.9633384E-01)
 number of electron     559.9999686 magnetization 
 augmentation part       41.7803051 magnetization 

 Broyden mixing:
  rms(total) = 0.59341E+00    rms(broyden)= 0.59339E+00
  rms(prec ) = 0.61074E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5576
  1.0864  1.0864  2.4999

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46265.79009070
  -Hartree energ DENC   =    -77981.96880869
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1815.10118372
  PAW double counting   =     75554.71345018   -75157.79900001
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5479.43985542
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.87417269 eV

  energy without entropy =     -846.88576853  energy(sigma->0) =     -846.87803797


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.4918345E-01  (-0.4089275E-01)
 number of electron     559.9999686 magnetization 
 augmentation part       41.7049329 magnetization 

 Broyden mixing:
  rms(total) = 0.85324E-01    rms(broyden)= 0.85278E-01
  rms(prec ) = 0.96134E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5011
  2.5210  1.0377  1.0377  1.4078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46265.79009070
  -Hartree energ DENC   =    -78107.68290597
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.01672279
  PAW double counting   =     83385.64588432   -82989.30521219
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5359.01833571
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.82498924 eV

  energy without entropy =     -846.83658508  energy(sigma->0) =     -846.82885452


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




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



 eigenvalue-minimisations  :  3129
 total energy-change (2. order) :-0.4863369E-02  (-0.7187328E-02)
 number of electron     559.9999687 magnetization 
 augmentation part       41.6619281 magnetization 

 Broyden mixing:
  rms(total) = 0.59134E-01    rms(broyden)= 0.59104E-01
  rms(prec ) = 0.67546E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3831
  2.5548  1.6577  1.0264  1.0264  0.6500

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46265.79009070
  -Hartree energ DENC   =    -78131.71935675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.57309366
  PAW double counting   =     82955.46401139   -82559.08679746
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5335.57966099
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.82985261 eV

  energy without entropy =     -846.84144845  energy(sigma->0) =     -846.83371789


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.1032583E-02  (-0.6486604E-03)
 number of electron     559.9999687 magnetization 
 augmentation part       41.6755542 magnetization 

 Broyden mixing:
  rms(total) = 0.33707E-01    rms(broyden)= 0.33703E-01
  rms(prec ) = 0.42781E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4749
  2.4990  2.2523  1.0329  1.0329  1.0162  1.0162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46265.79009070
  -Hartree energ DENC   =    -78142.82219784
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.67815589
  PAW double counting   =     82749.12427965   -82352.66624820
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5324.66166707
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.82882003 eV

  energy without entropy =     -846.84041587  energy(sigma->0) =     -846.83268531


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




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



 eigenvalue-minimisations  :  3084
 total energy-change (2. order) :-0.1076445E-03  (-0.7259703E-03)
 number of electron     559.9999687 magnetization 
 augmentation part       41.6758891 magnetization 

 Broyden mixing:
  rms(total) = 0.11846E-01    rms(broyden)= 0.11833E-01
  rms(prec ) = 0.21115E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4975
  2.9267  2.5222  1.1446  1.1446  0.9010  0.9217  0.9217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46265.79009070
  -Hartree energ DENC   =    -78160.95187735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.82433398
  PAW double counting   =     82421.42622750   -82024.90115893
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5306.74531041
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.82892768 eV

  energy without entropy =     -846.84052351  energy(sigma->0) =     -846.83279296


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




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



 eigenvalue-minimisations  :  3156
 total energy-change (2. order) :-0.2647824E-02  (-0.4362045E-03)
 number of electron     559.9999686 magnetization 
 augmentation part       41.6812272 magnetization 

 Broyden mixing:
  rms(total) = 0.13638E-01    rms(broyden)= 0.13633E-01
  rms(prec ) = 0.17917E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5007
  3.1247  2.5426  1.1433  1.1433  1.1426  1.1426  0.8832  0.8832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46265.79009070
  -Hartree energ DENC   =    -78174.11133932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.89603169
  PAW double counting   =     82325.50128416   -81928.92782022
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5293.70858933
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.83157550 eV

  energy without entropy =     -846.84317134  energy(sigma->0) =     -846.83544078


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




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



 eigenvalue-minimisations  :  3093
 total energy-change (2. order) :-0.3735746E-02  (-0.2934863E-03)
 number of electron     559.9999687 magnetization 
 augmentation part       41.6804730 magnetization 

 Broyden mixing:
  rms(total) = 0.96330E-02    rms(broyden)= 0.96245E-02
  rms(prec ) = 0.12576E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5932
  3.4763  2.4165  2.2493  1.1228  1.1228  0.9219  1.0129  1.0082  1.0082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46265.79009070
  -Hartree energ DENC   =    -78182.07537689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.92630966
  PAW double counting   =     82370.78715182   -81974.21178418
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5285.78046920
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.83531124 eV

  energy without entropy =     -846.84690709  energy(sigma->0) =     -846.83917653


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) :-0.4710272E-02  (-0.1163373E-03)
 number of electron     559.9999687 magnetization 
 augmentation part       41.6787087 magnetization 

 Broyden mixing:
  rms(total) = 0.35637E-02    rms(broyden)= 0.35578E-02
  rms(prec ) = 0.54821E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7091
  4.8113  2.7648  2.4873  1.0775  1.0775  1.0834  1.0834  0.9065  0.9065  0.8926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46265.79009070
  -Hartree energ DENC   =    -78191.22252175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.96154995
  PAW double counting   =     82473.80276570   -82077.23441914
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5276.66625382
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.84002152 eV

  energy without entropy =     -846.85161736  energy(sigma->0) =     -846.84388680


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) :-0.2189559E-02  (-0.4536955E-04)
 number of electron     559.9999687 magnetization 
 augmentation part       41.6771133 magnetization 

 Broyden mixing:
  rms(total) = 0.37056E-02    rms(broyden)= 0.37042E-02
  rms(prec ) = 0.44189E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7095
  5.3139  2.8037  2.4815  1.0040  1.0040  1.0447  1.0447  1.1275  1.1275  0.9678
  0.8853

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46265.79009070
  -Hartree energ DENC   =    -78195.79752185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.96955914
  PAW double counting   =     82488.34025901   -82091.77627304
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5272.09709186
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.84221108 eV

  energy without entropy =     -846.85380692  energy(sigma->0) =     -846.84607636


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.1143294E-02  (-0.1853954E-04)
 number of electron     559.9999687 magnetization 
 augmentation part       41.6772609 magnetization 

 Broyden mixing:
  rms(total) = 0.23791E-02    rms(broyden)= 0.23776E-02
  rms(prec ) = 0.28853E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7321
  5.6570  2.7985  2.4536  1.3903  1.3903  1.2329  1.0578  1.0578  0.8756  0.8756
  0.9976  0.9976

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46265.79009070
  -Hartree energ DENC   =    -78197.04990274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.96502947
  PAW double counting   =     82473.44305227   -82076.87966727
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5270.84072364
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.84335437 eV

  energy without entropy =     -846.85495021  energy(sigma->0) =     -846.84721965


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




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



 eigenvalue-minimisations  :  2337
 total energy-change (2. order) :-0.7952214E-03  (-0.2926506E-05)
 number of electron     559.9999687 magnetization 
 augmentation part       41.6775112 magnetization 

 Broyden mixing:
  rms(total) = 0.12874E-02    rms(broyden)= 0.12871E-02
  rms(prec ) = 0.16768E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8729
  6.9067  3.2206  2.5460  2.4634  0.9695  0.9695  1.1904  1.1904  1.0399  1.0399
  0.8851  0.9634  0.9634

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46265.79009070
  -Hartree energ DENC   =    -78197.79382613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.96118578
  PAW double counting   =     82461.42919642   -82064.86636328
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5270.09319993
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.84414959 eV

  energy without entropy =     -846.85574543  energy(sigma->0) =     -846.84801487


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




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



 eigenvalue-minimisations  :  2634
 total energy-change (2. order) :-0.5656042E-03  (-0.3701257E-05)
 number of electron     559.9999687 magnetization 
 augmentation part       41.6778459 magnetization 

 Broyden mixing:
  rms(total) = 0.76779E-03    rms(broyden)= 0.76728E-03
  rms(prec ) = 0.91771E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8716
  7.1259  3.4528  2.6047  2.4857  1.2854  1.2854  0.9960  0.9960  1.0280  1.0280
  0.8764  0.8764  1.0809  1.0809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46265.79009070
  -Hartree energ DENC   =    -78198.53538021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.95870548
  PAW double counting   =     82455.98748790   -82059.42551235
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5269.34887355
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.84471519 eV

  energy without entropy =     -846.85631104  energy(sigma->0) =     -846.84858048


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




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



 eigenvalue-minimisations  :  2733
 total energy-change (2. order) :-0.1151447E-03  (-0.3304985E-05)
 number of electron     559.9999687 magnetization 
 augmentation part       41.6775534 magnetization 

 Broyden mixing:
  rms(total) = 0.67253E-03    rms(broyden)= 0.67137E-03
  rms(prec ) = 0.74420E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8304
  7.3849  3.5976  2.7949  2.4790  1.3036  1.3036  0.9923  0.9923  1.1215  1.1215
  0.9127  0.9127  0.9472  0.7961  0.7961

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46265.79009070
  -Hartree energ DENC   =    -78198.68048432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.96173203
  PAW double counting   =     82457.13835284   -82060.57642104
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5269.20686739
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.84483034 eV

  energy without entropy =     -846.85642618  energy(sigma->0) =     -846.84869562


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




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



 eigenvalue-minimisations  :  2013
 total energy-change (2. order) :-0.3565210E-04  (-0.3785792E-06)
 number of electron     559.9999687 magnetization 
 augmentation part       41.6777056 magnetization 

 Broyden mixing:
  rms(total) = 0.60998E-03    rms(broyden)= 0.60993E-03
  rms(prec ) = 0.65430E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8322
  7.4381  3.7744  2.8155  2.4666  1.5733  1.3040  1.3040  1.0595  1.0595  0.8634
  0.8946  0.8946  0.9621  0.9621  0.9716  0.9716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46265.79009070
  -Hartree energ DENC   =    -78198.72540756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.96146150
  PAW double counting   =     82456.51559602   -82059.95260172
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5269.16277178
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.84486599 eV

  energy without entropy =     -846.85646184  energy(sigma->0) =     -846.84873127


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




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



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.1933250E-04  (-0.2060574E-06)
 number of electron     559.9999687 magnetization 
 augmentation part       41.6777315 magnetization 

 Broyden mixing:
  rms(total) = 0.29924E-03    rms(broyden)= 0.29914E-03
  rms(prec ) = 0.33001E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9163
  7.9711  4.7250  2.9450  2.4866  2.1820  1.2841  1.2841  1.0041  1.0041  1.0309
  1.0309  1.0004  1.0004  0.8672  0.8672  0.9468  0.9468

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46265.79009070
  -Hartree energ DENC   =    -78198.75584339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.96200656
  PAW double counting   =     82458.49843756   -82061.93490912
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5269.13343447
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.84488532 eV

  energy without entropy =     -846.85648117  energy(sigma->0) =     -846.84875061


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




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



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.7258939E-05  (-0.1571167E-06)
 number of electron     559.9999687 magnetization 
 augmentation part       41.6777315 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46265.79009070
  -Hartree energ DENC   =    -78198.80350688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.96243757
  PAW double counting   =     82459.10929219   -82062.54546271
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5269.08651028
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.84489258 eV

  energy without entropy =     -846.85648843  energy(sigma->0) =     -846.84875786


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




 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 -90.3070       2 -90.2949       3 -90.2239       4 -89.9521       5 -90.0468
       6 -90.2167       7 -90.4075       8 -90.1661       9 -90.2330      10 -90.1684
      11 -89.9281      12 -90.4338      13 -90.2054      14 -90.3352      15 -90.4483
      16 -90.2770      17 -91.1847      18 -89.9662      19 -90.3799      20 -90.1883
      21 -90.4687      22 -90.2294      23 -90.1640      24 -90.6221      25 -89.9488
      26 -90.5798      27 -90.1837      28 -91.1935      29 -90.7678      30 -90.6495
      31 -90.4940      32 -75.4451      33 -76.3334      34 -76.1468      35 -75.9945
      36 -76.4545      37 -76.1071      38 -76.1373      39 -75.9213      40 -76.0582
      41 -76.2257      42 -76.0666      43 -75.6888      44 -76.1901      45 -76.2914
      46 -76.1941      47 -76.7358      48 -75.4690      49 -75.9657      50 -76.0969
      51 -76.1744      52 -76.4274      53 -76.1778      54 -76.1553      55 -76.1974
      56 -76.0481      57 -76.3139      58 -76.0488      59 -76.3580      60 -76.1078
      61 -76.0611      62 -76.4920      63 -75.4755      64 -76.5062      65 -76.1297
      66 -76.9273      67 -76.5074      68 -76.4170      69 -76.1108      70 -76.5908
      71 -76.0692      72 -76.3563      73 -76.0532      74 -76.5342      75 -76.2672
      76 -76.7541      77 -76.2834      78 -76.3623      79 -75.4946      80 -76.0900
      81 -76.0837      82 -76.5294      83 -76.4939      84 -76.2339      85 -76.1562
      86 -76.9343      87 -76.0472      88 -76.5262      89 -76.0378      90 -76.4974
      91 -76.1688      92 -76.1331      93 -76.1787      94 -76.2195      95 -76.5356
      96 -76.5404      97 -76.3136      98 -76.3422      99 -75.9800     100 -76.2719
     101 -74.8514     102 -38.9319     103 -40.6636     104 -38.9657     105 -40.6254
     106 -38.9461     107 -40.7118     108 -38.9709     109 -40.6976     110 -40.4643
     111 -40.2933     112 -40.5924     113 -40.2245     114 -40.1143     115 -40.4963
     116 -38.8535     117 -38.9572
 
 
 
 E-fermi :  -1.3410     XC(G=0):  -6.1381     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4228      2.00000
      2     -21.8614      2.00000
      3     -21.8375      2.00000
      4     -21.7160      2.00000
      5     -21.6266      2.00000
      6     -21.5941      2.00000
      7     -21.5487      2.00000
      8     -21.4723      2.00000
      9     -21.4268      2.00000
     10     -21.4068      2.00000
     11     -21.3879      2.00000
     12     -21.3488      2.00000
     13     -21.3064      2.00000
     14     -21.2000      2.00000
     15     -21.1110      2.00000
     16     -21.1079      2.00000
     17     -21.0768      2.00000
     18     -21.0596      2.00000
     19     -21.0092      2.00000
     20     -20.9975      2.00000
     21     -20.9515      2.00000
     22     -20.8752      2.00000
     23     -20.8598      2.00000
     24     -20.7832      2.00000
     25     -20.7534      2.00000
     26     -20.7014      2.00000
     27     -20.6163      2.00000
     28     -20.5566      2.00000
     29     -20.5265      2.00000
     30     -20.4911      2.00000
     31     -20.4143      2.00000
     32     -20.3895      2.00000
     33     -20.3745      2.00000
     34     -20.3334      2.00000
     35     -20.3235      2.00000
     36     -20.3104      2.00000
     37     -20.2800      2.00000
     38     -20.2408      2.00000
     39     -20.1521      2.00000
     40     -20.1494      2.00000
     41     -20.1406      2.00000
     42     -20.1342      2.00000
     43     -20.1078      2.00000
     44     -20.0651      2.00000
     45     -20.0409      2.00000
     46     -20.0130      2.00000
     47     -19.9916      2.00000
     48     -19.9601      2.00000
     49     -19.9483      2.00000
     50     -19.9323      2.00000
     51     -19.8938      2.00000
     52     -19.8770      2.00000
     53     -19.8554      2.00000
     54     -19.8495      2.00000
     55     -19.8318      2.00000
     56     -19.8098      2.00000
     57     -19.8016      2.00000
     58     -19.7787      2.00000
     59     -19.7569      2.00000
     60     -19.7313      2.00000
     61     -19.7209      2.00000
     62     -19.6952      2.00000
     63     -19.6877      2.00000
     64     -19.6797      2.00000
     65     -19.6597      2.00000
     66     -19.6552      2.00000
     67     -19.5797      2.00000
     68     -19.5504      2.00000
     69     -19.5245      2.00000
     70     -19.4691      2.00000
     71     -11.7114      2.00000
     72     -11.2769      2.00000
     73     -11.1500      2.00000
     74     -10.9414      2.00000
     75     -10.9302      2.00000
     76     -10.8941      2.00000
     77     -10.8480      2.00000
     78     -10.7724      2.00000
     79     -10.7701      2.00000
     80     -10.7132      2.00000
     81     -10.4824      2.00000
     82     -10.0861      2.00000
     83     -10.0072      2.00000
     84      -9.9747      2.00000
     85      -9.9572      2.00000
     86      -9.9300      2.00000
     87      -9.9260      2.00000
     88      -9.8555      2.00000
     89      -9.8492      2.00000
     90      -9.6902      2.00000
     91      -9.6539      2.00000
     92      -9.4747      2.00000
     93      -9.1239      2.00000
     94      -9.0486      2.00000
     95      -8.9538      2.00000
     96      -8.9237      2.00000
     97      -8.8611      2.00000
     98      -8.8254      2.00000
     99      -8.7733      2.00000
    100      -8.7334      2.00000
    101      -8.7255      2.00000
    102      -8.5972      2.00000
    103      -8.5928      2.00000
    104      -8.4994      2.00000
    105      -8.4442      2.00000
    106      -8.3581      2.00000
    107      -8.2946      2.00000
    108      -8.2252      2.00000
    109      -8.1227      2.00000
    110      -8.1149      2.00000
    111      -8.1066      2.00000
    112      -8.0397      2.00000
    113      -8.0157      2.00000
    114      -7.9960      2.00000
    115      -7.9703      2.00000
    116      -7.9473      2.00000
    117      -7.9324      2.00000
    118      -7.9009      2.00000
    119      -7.8908      2.00000
    120      -7.8827      2.00000
    121      -7.8662      2.00000
    122      -7.8263      2.00000
    123      -7.8073      2.00000
    124      -7.7664      2.00000
    125      -7.7199      2.00000
    126      -7.6913      2.00000
    127      -7.6711      2.00000
    128      -7.6483      2.00000
    129      -7.5952      2.00000
    130      -7.5879      2.00000
    131      -7.5427      2.00000
    132      -7.5183      2.00000
    133      -7.4773      2.00000
    134      -7.4688      2.00000
    135      -7.4218      2.00000
    136      -7.3580      2.00000
    137      -7.3261      2.00000
    138      -7.2763      2.00000
    139      -7.1950      2.00000
    140      -7.0643      2.00000
    141      -6.9208      2.00000
    142      -6.6454      2.00000
    143      -6.2343      2.00000
    144      -6.0018      2.00000
    145      -5.9381      2.00000
    146      -5.7969      2.00000
    147      -5.7536      2.00000
    148      -5.7240      2.00000
    149      -5.6731      2.00000
    150      -5.6644      2.00000
    151      -5.6118      2.00000
    152      -5.6055      2.00000
    153      -5.5502      2.00000
    154      -5.5040      2.00000
    155      -5.4910      2.00000
    156      -5.4489      2.00000
    157      -5.4415      2.00000
    158      -5.4351      2.00000
    159      -5.3897      2.00000
    160      -5.3775      2.00000
    161      -5.3619      2.00000
    162      -5.3499      2.00000
    163      -5.3286      2.00000
    164      -5.2916      2.00000
    165      -5.2375      2.00000
    166      -5.2279      2.00000
    167      -5.2040      2.00000
    168      -5.1425      2.00000
    169      -5.0859      2.00000
    170      -5.0632      2.00000
    171      -5.0314      2.00000
    172      -5.0236      2.00000
    173      -5.0032      2.00000
    174      -4.9884      2.00000
    175      -4.9448      2.00000
    176      -4.9304      2.00000
    177      -4.8961      2.00000
    178      -4.8900      2.00000
    179      -4.8541      2.00000
    180      -4.8409      2.00000
    181      -4.8235      2.00000
    182      -4.8047      2.00000
    183      -4.7853      2.00000
    184      -4.7710      2.00000
    185      -4.7265      2.00000
    186      -4.7026      2.00000
    187      -4.6942      2.00000
    188      -4.6887      2.00000
    189      -4.6719      2.00000
    190      -4.6424      2.00000
    191      -4.6071      2.00000
    192      -4.5966      2.00000
    193      -4.5633      2.00000
    194      -4.5609      2.00000
    195      -4.5234      2.00000
    196      -4.5079      2.00000
    197      -4.4823      2.00000
    198      -4.4442      2.00000
    199      -4.4150      2.00000
    200      -4.4070      2.00000
    201      -4.3814      2.00000
    202      -4.3599      2.00000
    203      -4.3527      2.00000
    204      -4.3125      2.00000
    205      -4.3075      2.00000
    206      -4.2786      2.00000
    207      -4.2683      2.00000
    208      -4.2280      2.00000
    209      -4.2233      2.00000
    210      -4.1969      2.00000
    211      -4.1578      2.00000
    212      -4.1430      2.00000
    213      -4.1099      2.00000
    214      -4.0885      2.00000
    215      -4.0508      2.00000
    216      -4.0239      2.00000
    217      -4.0084      2.00000
    218      -3.9658      2.00000
    219      -3.9379      2.00000
    220      -3.9281      2.00000
    221      -3.9045      2.00000
    222      -3.8930      2.00000
    223      -3.8587      2.00000
    224      -3.8275      2.00000
    225      -3.8133      2.00000
    226      -3.8090      2.00000
    227      -3.7818      2.00000
    228      -3.7653      2.00000
    229      -3.7346      2.00000
    230      -3.7261      2.00000
    231      -3.7072      2.00000
    232      -3.6892      2.00000
    233      -3.6437      2.00000
    234      -3.6238      2.00000
    235      -3.6083      2.00000
    236      -3.5874      2.00000
    237      -3.5559      2.00000
    238      -3.5387      2.00000
    239      -3.5087      2.00000
    240      -3.4941      2.00000
    241      -3.4685      2.00000
    242      -3.4389      2.00000
    243      -3.4067      2.00000
    244      -3.3883      2.00000
    245      -3.3765      2.00000
    246      -3.3425      2.00000
    247      -3.3307      2.00000
    248      -3.3135      2.00000
    249      -3.3054      2.00000
    250      -3.2756      2.00000
    251      -3.2533      2.00000
    252      -3.2410      2.00000
    253      -3.2154      2.00000
    254      -3.2008      2.00000
    255      -3.1623      2.00000
    256      -3.1347      2.00000
    257      -3.1203      2.00000
    258      -3.1173      2.00000
    259      -3.0836      2.00000
    260      -3.0763      2.00000
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    262      -3.0353      2.00000
    263      -3.0220      2.00000
    264      -3.0045      2.00000
    265      -2.9771      2.00000
    266      -2.9635      2.00000
    267      -2.9309      2.00000
    268      -2.8868      2.00000
    269      -2.8618      2.00000
    270      -2.8340      2.00000
    271      -2.7993      2.00000
    272      -2.7312      2.00000
    273      -2.6955      2.00000
    274      -2.6719      2.00000
    275      -2.6467      2.00000
    276      -2.5630      2.00000
    277      -2.5018      2.00000
    278      -2.4456      2.00000
    279      -2.4267      2.00000
    280      -1.5091      1.99944
    281       2.5519     -0.00000
    282       3.1315     -0.00000
    283       3.6413     -0.00000
    284       4.0525      0.00000
    285       4.3837      0.00000
    286       4.4564      0.00000
    287       4.4884      0.00000
    288       4.5448      0.00000
    289       4.6525      0.00000
    290       4.8607      0.00000
    291       4.8873      0.00000
    292       5.1251      0.00000
    293       5.1615      0.00000
    294       5.1937      0.00000
    295       5.2370      0.00000
    296       5.2961      0.00000
    297       5.3727      0.00000
    298       5.3884      0.00000
    299       5.4558      0.00000
    300       5.5176      0.00000
    301       5.6271      0.00000
    302       5.6644      0.00000
    303       5.6710      0.00000
    304       5.7864      0.00000
    305       5.8697      0.00000
    306       5.9030      0.00000
    307       5.9941      0.00000
    308       6.0239      0.00000
    309       6.0893      0.00000
    310       6.1016      0.00000
    311       6.2082      0.00000
    312       6.2271      0.00000
    313       6.2393      0.00000
    314       6.2845      0.00000
    315       6.3356      0.00000
    316       6.3539      0.00000
    317       6.3771      0.00000
    318       6.4246      0.00000
    319       6.4411      0.00000
    320       6.4961      0.00000
    321       6.5490      0.00000
    322       6.5872      0.00000
    323       6.5998      0.00000
    324       6.6336      0.00000
    325       6.6450      0.00000
    326       6.6595      0.00000
    327       6.6962      0.00000
    328       6.7639      0.00000
    329       6.7750      0.00000
    330       6.8027      0.00000
    331       6.8193      0.00000
    332       6.8502      0.00000
    333       6.8758      0.00000
    334       6.8887      0.00000
    335       6.9160      0.00000
    336       6.9378      0.00000
    337       6.9959      0.00000
    338       7.0226      0.00000
    339       7.0707      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4053      2.00000
      2     -21.9191      2.00000
      3     -21.7893      2.00000
      4     -21.6865      2.00000
      5     -21.6727      2.00000
      6     -21.5780      2.00000
      7     -21.5453      2.00000
      8     -21.4896      2.00000
      9     -21.4196      2.00000
     10     -21.3660      2.00000
     11     -21.3197      2.00000
     12     -21.3014      2.00000
     13     -21.2905      2.00000
     14     -21.2782      2.00000
     15     -21.2619      2.00000
     16     -21.2264      2.00000
     17     -21.1844      2.00000
     18     -21.1480      2.00000
     19     -20.9457      2.00000
     20     -20.9312      2.00000
     21     -20.8311      2.00000
     22     -20.8267      2.00000
     23     -20.7881      2.00000
     24     -20.7816      2.00000
     25     -20.6726      2.00000
     26     -20.6686      2.00000
     27     -20.6270      2.00000
     28     -20.5958      2.00000
     29     -20.5632      2.00000
     30     -20.5032      2.00000
     31     -20.4307      2.00000
     32     -20.4053      2.00000
     33     -20.3684      2.00000
     34     -20.3280      2.00000
     35     -20.2994      2.00000
     36     -20.2584      2.00000
     37     -20.2397      2.00000
     38     -20.2206      2.00000
     39     -20.2033      2.00000
     40     -20.1782      2.00000
     41     -20.1403      2.00000
     42     -20.0967      2.00000
     43     -20.0599      2.00000
     44     -20.0482      2.00000
     45     -20.0183      2.00000
     46     -20.0148      2.00000
     47     -19.9967      2.00000
     48     -19.9778      2.00000
     49     -19.9650      2.00000
     50     -19.9467      2.00000
     51     -19.9092      2.00000
     52     -19.8802      2.00000
     53     -19.8699      2.00000
     54     -19.8521      2.00000
     55     -19.8393      2.00000
     56     -19.8145      2.00000
     57     -19.8062      2.00000
     58     -19.7699      2.00000
     59     -19.7588      2.00000
     60     -19.7448      2.00000
     61     -19.7326      2.00000
     62     -19.7230      2.00000
     63     -19.7193      2.00000
     64     -19.6878      2.00000
     65     -19.6697      2.00000
     66     -19.6505      2.00000
     67     -19.5703      2.00000
     68     -19.5493      2.00000
     69     -19.5256      2.00000
     70     -19.4688      2.00000
     71     -11.4985      2.00000
     72     -11.3736      2.00000
     73     -11.1903      2.00000
     74     -11.0476      2.00000
     75     -10.9741      2.00000
     76     -10.8610      2.00000
     77     -10.6925      2.00000
     78     -10.6342      2.00000
     79     -10.5924      2.00000
     80     -10.5753      2.00000
     81     -10.5453      2.00000
     82     -10.5066      2.00000
     83     -10.4293      2.00000
     84     -10.3342      2.00000
     85     -10.0011      2.00000
     86      -9.9354      2.00000
     87      -9.8703      2.00000
     88      -9.7517      2.00000
     89      -9.5765      2.00000
     90      -9.3090      2.00000
     91      -9.2632      2.00000
     92      -9.2163      2.00000
     93      -9.1867      2.00000
     94      -9.1604      2.00000
     95      -9.1157      2.00000
     96      -9.0990      2.00000
     97      -9.0628      2.00000
     98      -8.9361      2.00000
     99      -8.7756      2.00000
    100      -8.7385      2.00000
    101      -8.7064      2.00000
    102      -8.6628      2.00000
    103      -8.5905      2.00000
    104      -8.5284      2.00000
    105      -8.4606      2.00000
    106      -8.3380      2.00000
    107      -8.2354      2.00000
    108      -8.2263      2.00000
    109      -8.1355      2.00000
    110      -8.0872      2.00000
    111      -8.0398      2.00000
    112      -8.0334      2.00000
    113      -8.0249      2.00000
    114      -8.0053      2.00000
    115      -7.9679      2.00000
    116      -7.9494      2.00000
    117      -7.9072      2.00000
    118      -7.9034      2.00000
    119      -7.8673      2.00000
    120      -7.8632      2.00000
    121      -7.8222      2.00000
    122      -7.7891      2.00000
    123      -7.7647      2.00000
    124      -7.7362      2.00000
    125      -7.7174      2.00000
    126      -7.7046      2.00000
    127      -7.6949      2.00000
    128      -7.6604      2.00000
    129      -7.6463      2.00000
    130      -7.6006      2.00000
    131      -7.5557      2.00000
    132      -7.5391      2.00000
    133      -7.5001      2.00000
    134      -7.4529      2.00000
    135      -7.4286      2.00000
    136      -7.4066      2.00000
    137      -7.3421      2.00000
    138      -7.3322      2.00000
    139      -7.1309      2.00000
    140      -7.0673      2.00000
    141      -6.9097      2.00000
    142      -6.6878      2.00000
    143      -6.1594      2.00000
    144      -6.0249      2.00000
    145      -5.9205      2.00000
    146      -5.8204      2.00000
    147      -5.7497      2.00000
    148      -5.7278      2.00000
    149      -5.7031      2.00000
    150      -5.6551      2.00000
    151      -5.6366      2.00000
    152      -5.6022      2.00000
    153      -5.5512      2.00000
    154      -5.5226      2.00000
    155      -5.4990      2.00000
    156      -5.4430      2.00000
    157      -5.3913      2.00000
    158      -5.3756      2.00000
    159      -5.3476      2.00000
    160      -5.3416      2.00000
    161      -5.3226      2.00000
    162      -5.3018      2.00000
    163      -5.2824      2.00000
    164      -5.2392      2.00000
    165      -5.2307      2.00000
    166      -5.1895      2.00000
    167      -5.1815      2.00000
    168      -5.1563      2.00000
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    170      -5.1176      2.00000
    171      -5.0898      2.00000
    172      -5.0659      2.00000
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    174      -5.0220      2.00000
    175      -5.0007      2.00000
    176      -4.9824      2.00000
    177      -4.9511      2.00000
    178      -4.9368      2.00000
    179      -4.9030      2.00000
    180      -4.8543      2.00000
    181      -4.8284      2.00000
    182      -4.8071      2.00000
    183      -4.7696      2.00000
    184      -4.7499      2.00000
    185      -4.7266      2.00000
    186      -4.7211      2.00000
    187      -4.6809      2.00000
    188      -4.6729      2.00000
    189      -4.6365      2.00000
    190      -4.6124      2.00000
    191      -4.5861      2.00000
    192      -4.5709      2.00000
    193      -4.5213      2.00000
    194      -4.5174      2.00000
    195      -4.5003      2.00000
    196      -4.4727      2.00000
    197      -4.4545      2.00000
    198      -4.4492      2.00000
    199      -4.4263      2.00000
    200      -4.4034      2.00000
    201      -4.3731      2.00000
    202      -4.3465      2.00000
    203      -4.3315      2.00000
    204      -4.3086      2.00000
    205      -4.2818      2.00000
    206      -4.2722      2.00000
    207      -4.2425      2.00000
    208      -4.2241      2.00000
    209      -4.2117      2.00000
    210      -4.1960      2.00000
    211      -4.1442      2.00000
    212      -4.1300      2.00000
    213      -4.1170      2.00000
    214      -4.0908      2.00000
    215      -4.0615      2.00000
    216      -4.0547      2.00000
    217      -4.0390      2.00000
    218      -4.0236      2.00000
    219      -3.9543      2.00000
    220      -3.9207      2.00000
    221      -3.9079      2.00000
    222      -3.8664      2.00000
    223      -3.8525      2.00000
    224      -3.8462      2.00000
    225      -3.8278      2.00000
    226      -3.8158      2.00000
    227      -3.8011      2.00000
    228      -3.7863      2.00000
    229      -3.7641      2.00000
    230      -3.7273      2.00000
    231      -3.7104      2.00000
    232      -3.6983      2.00000
    233      -3.6687      2.00000
    234      -3.6415      2.00000
    235      -3.6364      2.00000
    236      -3.6060      2.00000
    237      -3.5844      2.00000
    238      -3.5626      2.00000
    239      -3.5371      2.00000
    240      -3.4939      2.00000
    241      -3.4753      2.00000
    242      -3.4010      2.00000
    243      -3.3923      2.00000
    244      -3.3601      2.00000
    245      -3.3549      2.00000
    246      -3.3333      2.00000
    247      -3.3176      2.00000
    248      -3.3081      2.00000
    249      -3.2976      2.00000
    250      -3.2804      2.00000
    251      -3.2725      2.00000
    252      -3.2332      2.00000
    253      -3.1851      2.00000
    254      -3.1702      2.00000
    255      -3.1539      2.00000
    256      -3.1265      2.00000
    257      -3.1120      2.00000
    258      -3.1015      2.00000
    259      -3.0757      2.00000
    260      -3.0687      2.00000
    261      -3.0546      2.00000
    262      -3.0370      2.00000
    263      -3.0124      2.00000
    264      -2.9885      2.00000
    265      -2.9797      2.00000
    266      -2.9704      2.00000
    267      -2.9249      2.00000
    268      -2.8861      2.00000
    269      -2.8736      2.00000
    270      -2.8610      2.00000
    271      -2.7951      2.00000
    272      -2.7638      2.00000
    273      -2.7036      2.00000
    274      -2.6436      2.00000
    275      -2.6333      2.00000
    276      -2.5842      2.00000
    277      -2.5164      2.00000
    278      -2.4681      2.00000
    279      -2.4518      2.00000
    280      -1.5093      1.99991
    281       2.8268     -0.00000
    282       3.5752     -0.00000
    283       3.6583     -0.00000
    284       3.7435     -0.00000
    285       4.0104      0.00000
    286       4.1881      0.00000
    287       4.3865      0.00000
    288       4.7371      0.00000
    289       4.7587      0.00000
    290       4.7680      0.00000
    291       4.8163      0.00000
    292       4.9146      0.00000
    293       4.9495      0.00000
    294       5.1418      0.00000
    295       5.1738      0.00000
    296       5.2645      0.00000
    297       5.4050      0.00000
    298       5.4590      0.00000
    299       5.5524      0.00000
    300       5.6382      0.00000
    301       5.6774      0.00000
    302       5.7522      0.00000
    303       5.7818      0.00000
    304       5.8217      0.00000
    305       5.8598      0.00000
    306       5.9510      0.00000
    307       6.0053      0.00000
    308       6.0532      0.00000
    309       6.0885      0.00000
    310       6.1374      0.00000
    311       6.1446      0.00000
    312       6.1775      0.00000
    313       6.2785      0.00000
    314       6.3100      0.00000
    315       6.3265      0.00000
    316       6.3748      0.00000
    317       6.4134      0.00000
    318       6.4492      0.00000
    319       6.5129      0.00000
    320       6.5332      0.00000
    321       6.5533      0.00000
    322       6.5970      0.00000
    323       6.6443      0.00000
    324       6.6584      0.00000
    325       6.7041      0.00000
    326       6.7184      0.00000
    327       6.7454      0.00000
    328       6.7724      0.00000
    329       6.7907      0.00000
    330       6.8209      0.00000
    331       6.8362      0.00000
    332       6.8521      0.00000
    333       6.8712      0.00000
    334       6.9081      0.00000
    335       6.9388      0.00000
    336       6.9521      0.00000
    337       6.9562      0.00000
    338       6.9812      0.00000
    339       7.0391      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.4105      2.00000
      2     -21.8637      2.00000
      3     -21.8009      2.00000
      4     -21.7306      2.00000
      5     -21.6951      2.00000
      6     -21.5632      2.00000
      7     -21.5368      2.00000
      8     -21.4741      2.00000
      9     -21.4262      2.00000
     10     -21.3523      2.00000
     11     -21.3491      2.00000
     12     -21.3171      2.00000
     13     -21.2846      2.00000
     14     -21.2681      2.00000
     15     -21.2517      2.00000
     16     -21.2305      2.00000
     17     -21.2106      2.00000
     18     -21.0708      2.00000
     19     -20.9630      2.00000
     20     -20.9483      2.00000
     21     -20.8761      2.00000
     22     -20.8427      2.00000
     23     -20.7810      2.00000
     24     -20.7362      2.00000
     25     -20.7005      2.00000
     26     -20.6785      2.00000
     27     -20.6116      2.00000
     28     -20.5685      2.00000
     29     -20.5545      2.00000
     30     -20.5328      2.00000
     31     -20.4523      2.00000
     32     -20.3954      2.00000
     33     -20.3853      2.00000
     34     -20.3393      2.00000
     35     -20.2957      2.00000
     36     -20.2354      2.00000
     37     -20.2229      2.00000
     38     -20.2160      2.00000
     39     -20.2141      2.00000
     40     -20.1930      2.00000
     41     -20.1381      2.00000
     42     -20.1074      2.00000
     43     -20.0691      2.00000
     44     -20.0443      2.00000
     45     -20.0212      2.00000
     46     -20.0009      2.00000
     47     -19.9853      2.00000
     48     -19.9607      2.00000
     49     -19.9332      2.00000
     50     -19.8944      2.00000
     51     -19.8865      2.00000
     52     -19.8824      2.00000
     53     -19.8638      2.00000
     54     -19.8611      2.00000
     55     -19.8434      2.00000
     56     -19.8314      2.00000
     57     -19.8184      2.00000
     58     -19.7850      2.00000
     59     -19.7702      2.00000
     60     -19.7622      2.00000
     61     -19.7498      2.00000
     62     -19.7368      2.00000
     63     -19.6854      2.00000
     64     -19.6650      2.00000
     65     -19.6497      2.00000
     66     -19.6321      2.00000
     67     -19.6199      2.00000
     68     -19.5955      2.00000
     69     -19.5202      2.00000
     70     -19.4629      2.00000
     71     -11.5288      2.00000
     72     -11.4269      2.00000
     73     -11.1991      2.00000
     74     -11.0422      2.00000
     75     -10.8545      2.00000
     76     -10.8209      2.00000
     77     -10.7289      2.00000
     78     -10.6567      2.00000
     79     -10.5856      2.00000
     80     -10.5161      2.00000
     81     -10.5075      2.00000
     82     -10.4853      2.00000
     83     -10.4482      2.00000
     84     -10.4434      2.00000
     85      -9.9468      2.00000
     86      -9.9405      2.00000
     87      -9.9203      2.00000
     88      -9.8189      2.00000
     89      -9.4164      2.00000
     90      -9.3139      2.00000
     91      -9.2918      2.00000
     92      -9.2525      2.00000
     93      -9.2021      2.00000
     94      -9.1543      2.00000
     95      -9.1219      2.00000
     96      -9.1007      2.00000
     97      -9.0773      2.00000
     98      -8.8778      2.00000
     99      -8.8436      2.00000
    100      -8.6727      2.00000
    101      -8.5968      2.00000
    102      -8.5467      2.00000
    103      -8.4409      2.00000
    104      -8.4389      2.00000
    105      -8.4221      2.00000
    106      -8.3967      2.00000
    107      -8.3627      2.00000
    108      -8.3413      2.00000
    109      -8.3034      2.00000
    110      -8.2058      2.00000
    111      -8.1536      2.00000
    112      -8.1138      2.00000
    113      -8.0512      2.00000
    114      -8.0138      2.00000
    115      -7.9681      2.00000
    116      -7.9357      2.00000
    117      -7.9163      2.00000
    118      -7.8692      2.00000
    119      -7.8475      2.00000
    120      -7.8240      2.00000
    121      -7.8083      2.00000
    122      -7.7941      2.00000
    123      -7.7616      2.00000
    124      -7.7336      2.00000
    125      -7.7220      2.00000
    126      -7.7058      2.00000
    127      -7.6754      2.00000
    128      -7.6398      2.00000
    129      -7.6100      2.00000
    130      -7.5944      2.00000
    131      -7.5737      2.00000
    132      -7.5512      2.00000
    133      -7.5146      2.00000
    134      -7.4942      2.00000
    135      -7.3859      2.00000
    136      -7.3749      2.00000
    137      -7.3561      2.00000
    138      -7.3246      2.00000
    139      -7.2024      2.00000
    140      -7.0514      2.00000
    141      -6.9337      2.00000
    142      -6.6386      2.00000
    143      -6.1870      2.00000
    144      -6.0052      2.00000
    145      -5.9662      2.00000
    146      -5.8420      2.00000
    147      -5.7392      2.00000
    148      -5.6572      2.00000
    149      -5.6347      2.00000
    150      -5.5882      2.00000
    151      -5.5821      2.00000
    152      -5.5570      2.00000
    153      -5.5479      2.00000
    154      -5.5301      2.00000
    155      -5.4950      2.00000
    156      -5.4613      2.00000
    157      -5.4501      2.00000
    158      -5.4005      2.00000
    159      -5.3895      2.00000
    160      -5.3659      2.00000
    161      -5.3346      2.00000
    162      -5.3101      2.00000
    163      -5.2913      2.00000
    164      -5.2255      2.00000
    165      -5.1863      2.00000
    166      -5.1671      2.00000
    167      -5.1561      2.00000
    168      -5.1447      2.00000
    169      -5.1167      2.00000
    170      -5.0847      2.00000
    171      -5.0695      2.00000
    172      -5.0529      2.00000
    173      -5.0229      2.00000
    174      -5.0058      2.00000
    175      -4.9623      2.00000
    176      -4.9472      2.00000
    177      -4.9170      2.00000
    178      -4.9003      2.00000
    179      -4.8907      2.00000
    180      -4.8353      2.00000
    181      -4.8160      2.00000
    182      -4.8031      2.00000
    183      -4.7902      2.00000
    184      -4.7680      2.00000
    185      -4.7568      2.00000
    186      -4.7345      2.00000
    187      -4.7162      2.00000
    188      -4.6860      2.00000
    189      -4.6725      2.00000
    190      -4.6411      2.00000
    191      -4.6236      2.00000
    192      -4.6119      2.00000
    193      -4.5751      2.00000
    194      -4.5641      2.00000
    195      -4.5333      2.00000
    196      -4.5051      2.00000
    197      -4.4731      2.00000
    198      -4.4398      2.00000
    199      -4.4297      2.00000
    200      -4.3994      2.00000
    201      -4.3580      2.00000
    202      -4.3293      2.00000
    203      -4.3130      2.00000
    204      -4.2959      2.00000
    205      -4.2752      2.00000
    206      -4.2509      2.00000
    207      -4.2196      2.00000
    208      -4.1964      2.00000
    209      -4.1889      2.00000
    210      -4.1403      2.00000
    211      -4.1278      2.00000
    212      -4.1186      2.00000
    213      -4.1112      2.00000
    214      -4.0807      2.00000
    215      -4.0580      2.00000
    216      -4.0342      2.00000
    217      -4.0222      2.00000
    218      -3.9918      2.00000
    219      -3.9760      2.00000
    220      -3.9681      2.00000
    221      -3.9632      2.00000
    222      -3.9214      2.00000
    223      -3.9143      2.00000
    224      -3.8843      2.00000
    225      -3.8666      2.00000
    226      -3.8205      2.00000
    227      -3.7892      2.00000
    228      -3.7865      2.00000
    229      -3.7286      2.00000
    230      -3.7162      2.00000
    231      -3.6848      2.00000
    232      -3.6811      2.00000
    233      -3.6776      2.00000
    234      -3.6528      2.00000
    235      -3.5934      2.00000
    236      -3.5869      2.00000
    237      -3.5814      2.00000
    238      -3.5507      2.00000
    239      -3.4922      2.00000
    240      -3.4490      2.00000
    241      -3.4355      2.00000
    242      -3.4287      2.00000
    243      -3.4170      2.00000
    244      -3.3957      2.00000
    245      -3.3902      2.00000
    246      -3.3225      2.00000
    247      -3.3014      2.00000
    248      -3.2887      2.00000
    249      -3.2705      2.00000
    250      -3.2628      2.00000
    251      -3.2439      2.00000
    252      -3.2338      2.00000
    253      -3.2190      2.00000
    254      -3.1977      2.00000
    255      -3.1927      2.00000
    256      -3.1584      2.00000
    257      -3.1293      2.00000
    258      -3.1151      2.00000
    259      -3.1049      2.00000
    260      -3.0959      2.00000
    261      -3.0616      2.00000
    262      -3.0503      2.00000
    263      -3.0227      2.00000
    264      -2.9853      2.00000
    265      -2.9577      2.00000
    266      -2.9451      2.00000
    267      -2.9201      2.00000
    268      -2.8909      2.00000
    269      -2.8802      2.00000
    270      -2.8604      2.00000
    271      -2.8346      2.00000
    272      -2.7414      2.00000
    273      -2.6733      2.00000
    274      -2.6671      2.00000
    275      -2.6223      2.00000
    276      -2.6161      2.00000
    277      -2.4790      2.00000
    278      -2.4754      2.00000
    279      -2.4489      2.00000
    280      -1.5094      2.00014
    281       3.0171     -0.00000
    282       3.3255     -0.00000
    283       3.6247     -0.00000
    284       3.6597     -0.00000
    285       4.0890      0.00000
    286       4.1035      0.00000
    287       4.4820      0.00000
    288       4.6490      0.00000
    289       4.7623      0.00000
    290       4.7732      0.00000
    291       4.8081      0.00000
    292       4.8868      0.00000
    293       5.0860      0.00000
    294       5.2061      0.00000
    295       5.2758      0.00000
    296       5.3352      0.00000
    297       5.3969      0.00000
    298       5.5150      0.00000
    299       5.5329      0.00000
    300       5.5996      0.00000
    301       5.6643      0.00000
    302       5.6689      0.00000
    303       5.7258      0.00000
    304       5.7679      0.00000
    305       5.9045      0.00000
    306       5.9194      0.00000
    307       5.9285      0.00000
    308       5.9832      0.00000
    309       6.0346      0.00000
    310       6.1103      0.00000
    311       6.1939      0.00000
    312       6.2524      0.00000
    313       6.2863      0.00000
    314       6.3036      0.00000
    315       6.4072      0.00000
    316       6.4116      0.00000
    317       6.4405      0.00000
    318       6.4605      0.00000
    319       6.4707      0.00000
    320       6.4963      0.00000
    321       6.5291      0.00000
    322       6.5354      0.00000
    323       6.6197      0.00000
    324       6.6298      0.00000
    325       6.6618      0.00000
    326       6.6864      0.00000
    327       6.7465      0.00000
    328       6.7677      0.00000
    329       6.7821      0.00000
    330       6.8063      0.00000
    331       6.8161      0.00000
    332       6.8599      0.00000
    333       6.8816      0.00000
    334       6.9333      0.00000
    335       6.9469      0.00000
    336       6.9878      0.00000
    337       7.0155      0.00000
    338       7.0599      0.00000
    339       7.0874      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.3941      2.00000
      2     -21.8885      2.00000
      3     -21.7772      2.00000
      4     -21.7125      2.00000
      5     -21.6474      2.00000
      6     -21.6166      2.00000
      7     -21.5501      2.00000
      8     -21.4852      2.00000
      9     -21.4670      2.00000
     10     -21.4335      2.00000
     11     -21.3759      2.00000
     12     -21.3453      2.00000
     13     -21.2905      2.00000
     14     -21.2628      2.00000
     15     -21.2020      2.00000
     16     -21.1700      2.00000
     17     -21.1069      2.00000
     18     -21.0785      2.00000
     19     -21.0458      2.00000
     20     -20.9285      2.00000
     21     -20.9205      2.00000
     22     -20.8907      2.00000
     23     -20.7964      2.00000
     24     -20.7414      2.00000
     25     -20.6998      2.00000
     26     -20.6424      2.00000
     27     -20.6105      2.00000
     28     -20.5361      2.00000
     29     -20.4932      2.00000
     30     -20.4562      2.00000
     31     -20.4236      2.00000
     32     -20.3936      2.00000
     33     -20.3689      2.00000
     34     -20.3597      2.00000
     35     -20.3328      2.00000
     36     -20.2844      2.00000
     37     -20.2155      2.00000
     38     -20.1805      2.00000
     39     -20.1454      2.00000
     40     -20.1075      2.00000
     41     -20.0991      2.00000
     42     -20.0927      2.00000
     43     -20.0777      2.00000
     44     -20.0563      2.00000
     45     -20.0381      2.00000
     46     -20.0155      2.00000
     47     -20.0110      2.00000
     48     -19.9930      2.00000
     49     -19.9645      2.00000
     50     -19.9289      2.00000
     51     -19.9043      2.00000
     52     -19.8790      2.00000
     53     -19.8743      2.00000
     54     -19.8655      2.00000
     55     -19.8454      2.00000
     56     -19.8321      2.00000
     57     -19.8163      2.00000
     58     -19.7882      2.00000
     59     -19.7669      2.00000
     60     -19.7534      2.00000
     61     -19.7432      2.00000
     62     -19.7390      2.00000
     63     -19.7350      2.00000
     64     -19.7204      2.00000
     65     -19.6364      2.00000
     66     -19.6213      2.00000
     67     -19.6158      2.00000
     68     -19.5932      2.00000
     69     -19.5216      2.00000
     70     -19.4616      2.00000
     71     -11.3737      2.00000
     72     -11.2038      2.00000
     73     -11.1468      2.00000
     74     -11.0797      2.00000
     75     -11.0562      2.00000
     76     -10.8663      2.00000
     77     -10.8264      2.00000
     78     -10.7891      2.00000
     79     -10.7454      2.00000
     80     -10.6763      2.00000
     81     -10.4897      2.00000
     82     -10.4033      2.00000
     83     -10.3193      2.00000
     84     -10.2723      2.00000
     85      -9.9904      2.00000
     86      -9.9670      2.00000
     87      -9.8286      2.00000
     88      -9.7104      2.00000
     89      -9.5124      2.00000
     90      -9.4527      2.00000
     91      -9.4165      2.00000
     92      -9.2526      2.00000
     93      -9.1965      2.00000
     94      -9.1129      2.00000
     95      -9.0836      2.00000
     96      -8.9633      2.00000
     97      -8.8943      2.00000
     98      -8.8003      2.00000
     99      -8.7816      2.00000
    100      -8.7560      2.00000
    101      -8.6990      2.00000
    102      -8.6517      2.00000
    103      -8.5966      2.00000
    104      -8.4521      2.00000
    105      -8.4315      2.00000
    106      -8.4274      2.00000
    107      -8.3565      2.00000
    108      -8.3238      2.00000
    109      -8.3033      2.00000
    110      -8.2028      2.00000
    111      -8.0906      2.00000
    112      -8.0513      2.00000
    113      -7.9816      2.00000
    114      -7.9703      2.00000
    115      -7.9530      2.00000
    116      -7.9296      2.00000
    117      -7.9025      2.00000
    118      -7.8899      2.00000
    119      -7.8653      2.00000
    120      -7.8424      2.00000
    121      -7.8065      2.00000
    122      -7.7939      2.00000
    123      -7.7740      2.00000
    124      -7.7594      2.00000
    125      -7.7166      2.00000
    126      -7.6930      2.00000
    127      -7.6790      2.00000
    128      -7.6436      2.00000
    129      -7.6290      2.00000
    130      -7.6089      2.00000
    131      -7.5722      2.00000
    132      -7.5581      2.00000
    133      -7.5047      2.00000
    134      -7.5016      2.00000
    135      -7.4378      2.00000
    136      -7.3913      2.00000
    137      -7.3789      2.00000
    138      -7.3283      2.00000
    139      -7.1221      2.00000
    140      -7.0747      2.00000
    141      -6.9267      2.00000
    142      -6.6884      2.00000
    143      -6.1087      2.00000
    144      -6.0198      2.00000
    145      -5.9202      2.00000
    146      -5.8190      2.00000
    147      -5.7312      2.00000
    148      -5.7199      2.00000
    149      -5.6525      2.00000
    150      -5.6152      2.00000
    151      -5.5944      2.00000
    152      -5.5492      2.00000
    153      -5.5401      2.00000
    154      -5.4938      2.00000
    155      -5.4843      2.00000
    156      -5.4691      2.00000
    157      -5.4227      2.00000
    158      -5.3912      2.00000
    159      -5.3562      2.00000
    160      -5.3254      2.00000
    161      -5.3046      2.00000
    162      -5.2995      2.00000
    163      -5.2568      2.00000
    164      -5.2492      2.00000
    165      -5.2169      2.00000
    166      -5.2111      2.00000
    167      -5.1875      2.00000
    168      -5.1643      2.00000
    169      -5.1426      2.00000
    170      -5.1234      2.00000
    171      -5.1029      2.00000
    172      -5.0634      2.00000
    173      -5.0320      2.00000
    174      -4.9949      2.00000
    175      -4.9770      2.00000
    176      -4.9246      2.00000
    177      -4.8979      2.00000
    178      -4.8923      2.00000
    179      -4.8662      2.00000
    180      -4.8447      2.00000
    181      -4.8251      2.00000
    182      -4.7957      2.00000
    183      -4.7926      2.00000
    184      -4.7736      2.00000
    185      -4.7604      2.00000
    186      -4.7471      2.00000
    187      -4.7265      2.00000
    188      -4.7064      2.00000
    189      -4.6592      2.00000
    190      -4.6457      2.00000
    191      -4.6349      2.00000
    192      -4.6054      2.00000
    193      -4.5584      2.00000
    194      -4.5399      2.00000
    195      -4.5050      2.00000
    196      -4.4639      2.00000
    197      -4.4331      2.00000
    198      -4.4119      2.00000
    199      -4.3982      2.00000
    200      -4.3776      2.00000
    201      -4.3530      2.00000
    202      -4.3234      2.00000
    203      -4.3131      2.00000
    204      -4.2818      2.00000
    205      -4.2515      2.00000
    206      -4.2418      2.00000
    207      -4.2144      2.00000
    208      -4.1959      2.00000
    209      -4.1791      2.00000
    210      -4.1726      2.00000
    211      -4.1604      2.00000
    212      -4.1404      2.00000
    213      -4.1268      2.00000
    214      -4.1183      2.00000
    215      -4.0846      2.00000
    216      -4.0378      2.00000
    217      -4.0133      2.00000
    218      -3.9798      2.00000
    219      -3.9608      2.00000
    220      -3.9426      2.00000
    221      -3.9341      2.00000
    222      -3.8979      2.00000
    223      -3.8817      2.00000
    224      -3.8781      2.00000
    225      -3.8618      2.00000
    226      -3.8477      2.00000
    227      -3.8085      2.00000
    228      -3.7946      2.00000
    229      -3.7683      2.00000
    230      -3.7641      2.00000
    231      -3.7148      2.00000
    232      -3.6940      2.00000
    233      -3.6847      2.00000
    234      -3.6625      2.00000
    235      -3.6539      2.00000
    236      -3.6011      2.00000
    237      -3.5814      2.00000
    238      -3.5509      2.00000
    239      -3.5326      2.00000
    240      -3.5011      2.00000
    241      -3.4897      2.00000
    242      -3.4534      2.00000
    243      -3.3905      2.00000
    244      -3.3753      2.00000
    245      -3.3536      2.00000
    246      -3.3349      2.00000
    247      -3.3001      2.00000
    248      -3.2837      2.00000
    249      -3.2472      2.00000
    250      -3.2319      2.00000
    251      -3.2214      2.00000
    252      -3.2085      2.00000
    253      -3.1943      2.00000
    254      -3.1730      2.00000
    255      -3.1618      2.00000
    256      -3.1352      2.00000
    257      -3.1204      2.00000
    258      -3.1130      2.00000
    259      -3.0977      2.00000
    260      -3.0690      2.00000
    261      -3.0605      2.00000
    262      -3.0307      2.00000
    263      -3.0296      2.00000
    264      -2.9879      2.00000
    265      -2.9508      2.00000
    266      -2.9371      2.00000
    267      -2.9239      2.00000
    268      -2.8996      2.00000
    269      -2.8765      2.00000
    270      -2.8690      2.00000
    271      -2.8585      2.00000
    272      -2.7742      2.00000
    273      -2.7132      2.00000
    274      -2.6891      2.00000
    275      -2.5732      2.00000
    276      -2.5605      2.00000
    277      -2.5360      2.00000
    278      -2.5044      2.00000
    279      -2.4779      2.00000
    280      -1.5096      2.00051
    281       3.2202     -0.00000
    282       3.5694     -0.00000
    283       4.0286      0.00000
    284       4.0422      0.00000
    285       4.0883      0.00000
    286       4.1054      0.00000
    287       4.1784      0.00000
    288       4.2058      0.00000
    289       4.4174      0.00000
    290       4.5267      0.00000
    291       4.6773      0.00000
    292       4.6837      0.00000
    293       4.8750      0.00000
    294       5.0167      0.00000
    295       5.1423      0.00000
    296       5.1945      0.00000
    297       5.3277      0.00000
    298       5.3983      0.00000
    299       5.5251      0.00000
    300       5.5915      0.00000
    301       5.6638      0.00000
    302       5.6828      0.00000
    303       5.7409      0.00000
    304       5.8623      0.00000
    305       5.9797      0.00000
    306       6.0351      0.00000
    307       6.1187      0.00000
    308       6.1406      0.00000
    309       6.1607      0.00000
    310       6.2337      0.00000
    311       6.2885      0.00000
    312       6.3127      0.00000
    313       6.3593      0.00000
    314       6.3864      0.00000
    315       6.4164      0.00000
    316       6.4692      0.00000
    317       6.4893      0.00000
    318       6.5122      0.00000
    319       6.5538      0.00000
    320       6.5827      0.00000
    321       6.5939      0.00000
    322       6.6630      0.00000
    323       6.6821      0.00000
    324       6.7165      0.00000
    325       6.7395      0.00000
    326       6.7681      0.00000
    327       6.7849      0.00000
    328       6.8004      0.00000
    329       6.8301      0.00000
    330       6.8684      0.00000
    331       6.8818      0.00000
    332       6.9150      0.00000
    333       6.9225      0.00000
    334       6.9467      0.00000
    335       6.9752      0.00000
    336       6.9912      0.00000
    337       7.0117      0.00000
    338       7.0291      0.00000
    339       7.0786      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  26.806  -0.002  -0.000  -0.001  -0.004  -0.001  -0.002
 26.806  37.412  -0.003  -0.000  -0.002  -0.006  -0.001  -0.003
 -0.002  -0.003   4.283  -0.000   0.000   7.988  -0.000   0.000
 -0.000  -0.000  -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  -0.006   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
 13.355  -7.077   0.197   0.016   0.075  -0.080  -0.008  -0.033
 -7.077   3.881  -0.115  -0.011  -0.041   0.046   0.005   0.019
  0.197  -0.115   5.979   0.060  -0.120  -1.968  -0.015   0.046
  0.016  -0.011   0.060   6.441   0.021  -0.015  -2.147  -0.009
  0.075  -0.041  -0.120   0.021   5.977   0.046  -0.009  -1.965
 -0.080   0.046  -1.968  -0.015   0.046   0.668   0.005  -0.018
 -0.008   0.005  -0.015  -2.147  -0.009   0.005   0.736   0.003
 -0.033   0.019   0.046  -0.009  -1.965  -0.018   0.003   0.666


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   483.59719   483.59719   483.59719
  Ewald   57948.26241 57699.62817-69382.28929     1.90864   394.36568  -200.62286
  Hartree 67868.54696 67406.82866-57076.48491    40.44515   444.96907  -143.91879
  E(xc)   -2610.91979 -2609.58897 -2611.17848     0.78774    -0.26518    -0.47592
  Local  ************************118548.51145   -23.14306  -866.83350   313.79343
  n-local  -800.27046  -794.91129  -781.92152   -10.36061    -4.16766     1.73249
  augment   335.04035   331.82820   330.24599    -0.05159     2.12020     1.73495
  Kinetic 10527.41262 10475.36866 10449.27348    -1.81162    30.91380    24.35450
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -17.1998152    -24.7697771    -40.2460777      7.7746660      1.1024004     -3.4021788
  in kB      -12.3880230    -17.8402248    -28.9869009      5.5996382      0.7939947     -2.4503908
  external PRESSURE =     -19.7383829 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
 -----------------------------------------------------------------------------------------------
   0.501E+01 0.113E+02 0.740E+02   -.451E+01 -.104E+02 -.739E+02   -.469E+00 -.776E+00 -.216E-01   -.322E-04 -.826E-04 -.163E-03
   0.232E+01 0.785E+01 0.232E+03   -.248E+01 -.764E+01 -.232E+03   0.813E-01 -.260E+00 -.311E+00   -.235E-04 -.800E-04 0.238E-03
   0.437E+02 0.581E+02 -.456E+03   -.436E+02 -.592E+02 0.456E+03   -.522E-01 0.103E+01 0.247E+00   -.225E-04 -.132E-03 0.234E-03
   0.242E+01 -.908E+01 0.508E+03   -.274E+01 0.118E+02 -.510E+03   0.321E+00 -.271E+01 0.146E+01   0.143E-03 -.696E-04 0.229E-03
   0.181E+02 -.888E+00 -.763E+02   -.152E+02 0.215E+01 0.769E+02   -.289E+01 -.747E+00 -.121E+01   -.174E-03 -.110E-03 -.400E-03
   0.816E+01 0.299E+00 0.376E+03   -.798E+01 -.115E+00 -.376E+03   -.195E+00 -.162E+00 0.287E+00   -.760E-04 -.389E-04 0.438E-03
   -.614E+01 0.351E+01 -.215E+03   -.364E+00 -.910E+00 0.215E+03   0.650E+01 -.263E+01 -.789E+00   0.114E-03 -.200E-03 -.139E-03
   -.322E+00 -.200E-01 0.749E+02   0.203E+00 -.147E+00 -.747E+02   0.152E-01 -.291E-01 0.763E-02   -.520E-05 0.255E-04 -.148E-03
   -.292E+00 0.557E+01 0.228E+03   0.162E+00 -.522E+01 -.228E+03   0.101E+00 -.351E+00 -.270E+00   0.965E-05 -.735E-05 0.296E-03
   0.252E+02 -.662E+02 -.453E+03   -.274E+02 0.652E+02 0.452E+03   0.221E+01 0.980E+00 0.106E+01   0.127E-03 0.226E-03 0.833E-03
   0.320E+01 -.146E+02 0.510E+03   -.343E+01 0.172E+02 -.511E+03   0.230E+00 -.262E+01 0.160E+01   0.140E-03 0.176E-03 0.140E-03
   0.963E+01 0.681E-01 -.104E+03   -.916E+01 -.877E+00 0.103E+03   -.804E-01 0.492E+00 0.960E+00   -.239E-03 0.659E-04 -.137E-03
   0.663E+01 -.220E+01 0.374E+03   -.657E+01 0.219E+01 -.375E+03   -.733E-01 -.195E-01 0.368E+00   -.804E-04 0.158E-03 0.394E-03
   0.536E+01 0.219E+02 -.271E+03   -.457E+01 -.205E+02 0.273E+03   -.734E+00 -.137E+01 -.139E+01   -.268E-04 0.882E-04 -.560E-04
   -.421E+01 -.144E+01 0.819E+02   0.428E+01 0.100E+01 -.823E+02   -.462E-01 0.407E+00 0.256E+00   0.860E-04 -.586E-04 -.366E-04
   -.651E+01 0.637E+01 0.227E+03   0.650E+01 -.609E+01 -.228E+03   0.801E-01 -.311E+00 0.246E+00   -.191E-05 -.558E-04 0.272E-03
   -.467E+02 0.887E+02 -.497E+03   0.437E+02 -.848E+02 0.495E+03   0.307E+01 -.384E+01 0.266E+01   0.765E-05 -.585E-04 0.291E-03
   -.595E+01 -.428E+01 0.512E+03   0.556E+01 0.708E+01 -.513E+03   0.430E+00 -.282E+01 0.157E+01   0.411E-04 -.150E-03 0.349E-03
   0.119E+01 -.159E+02 -.635E+02   -.189E+01 0.171E+02 0.631E+02   0.427E+00 -.391E+00 0.254E+00   0.135E-03 -.228E-03 -.379E-03
   -.127E+01 0.740E+00 0.381E+03   0.131E+01 -.706E+00 -.381E+03   -.183E-01 0.277E-01 -.338E+00   -.413E-04 -.350E-04 0.495E-03
   -.125E+02 -.243E+02 -.228E+03   0.151E+02 0.237E+02 0.226E+03   -.255E+01 0.680E+00 0.178E+01   0.112E-04 -.106E-03 -.710E-04
   -.273E+01 -.875E+01 0.755E+02   0.254E+01 0.773E+01 -.751E+02   0.124E+00 0.925E+00 -.211E+00   0.977E-04 0.131E-03 -.223E-03
   -.370E-01 0.448E+01 0.233E+03   0.418E+00 -.426E+01 -.233E+03   -.318E+00 -.197E+00 0.239E+00   -.514E-04 0.374E-04 0.285E-03
   -.429E+02 -.794E+02 -.476E+03   0.382E+02 0.805E+02 0.479E+03   0.474E+01 -.116E+01 -.296E+01   0.839E-04 0.404E-04 0.678E-03
   -.668E+01 -.683E+01 0.512E+03   0.615E+01 0.962E+01 -.514E+03   0.567E+00 -.279E+01 0.159E+01   0.512E-04 0.111E-03 0.296E-03
   -.422E+01 0.369E+01 -.104E+03   0.306E+01 -.522E+01 0.102E+03   0.151E+01 0.843E+00 0.252E+01   0.161E-03 0.116E-03 -.248E-03
   -.266E+01 -.646E+01 0.386E+03   0.245E+01 0.609E+01 -.386E+03   0.216E+00 0.368E+00 -.756E-01   -.615E-04 0.161E-03 0.513E-03
   -.219E+02 0.892E+01 -.281E+03   0.196E+02 -.104E+02 0.280E+03   0.229E+01 0.152E+01 0.110E+01   0.257E-05 0.115E-03 -.127E-03
   -.279E+02 0.240E+02 -.555E+03   0.314E+02 -.234E+02 0.553E+03   -.350E+01 -.588E+00 0.212E+01   -.130E-03 0.777E-04 0.793E-03
   -.359E+01 0.696E+02 -.576E+03   0.139E+01 -.685E+02 0.573E+03   0.225E+01 -.116E+01 0.294E+01   0.186E-03 -.793E-04 0.509E-03
   0.258E+02 -.151E+02 -.565E+03   -.222E+02 0.165E+02 0.563E+03   -.372E+01 -.127E+01 0.173E+01   -.116E-03 0.197E-03 0.954E-03
   0.767E+02 -.483E+02 0.903E+03   -.965E+02 0.414E+02 -.929E+03   0.198E+02 0.690E+01 0.256E+02   0.910E-04 -.229E-03 0.348E-04
   0.519E+02 -.241E+02 -.116E+03   -.623E+02 0.363E+02 0.128E+03   0.103E+02 -.122E+02 -.126E+02   -.312E-03 -.144E-03 -.367E-03
   0.108E+03 0.541E+01 0.458E+03   -.132E+03 -.713E+01 -.458E+03   0.240E+02 0.172E+01 -.264E+00   0.184E-04 -.123E-03 0.583E-03
   0.897E+02 0.998E+02 -.339E+03   -.992E+02 -.110E+03 0.319E+03   0.947E+01 0.990E+01 0.195E+02   -.105E-03 -.417E-03 0.171E-03
   -.378E+02 0.795E+02 0.864E+03   0.312E+02 -.109E+03 -.849E+03   0.656E+01 0.291E+02 -.145E+02   0.120E-03 -.216E-03 -.196E-03
   -.613E+02 -.289E+02 0.713E+02   0.798E+02 0.385E+02 -.802E+02   -.185E+02 -.980E+01 0.888E+01   -.183E-03 -.177E-03 -.471E-03
   -.857E+02 0.650E+01 0.448E+03   0.107E+03 -.907E+01 -.448E+03   -.211E+02 0.249E+01 -.866E-01   -.314E-04 -.852E-04 0.645E-03
   0.374E+02 -.265E+02 -.622E+03   -.315E+02 0.128E+02 0.638E+03   -.582E+01 0.137E+02 -.157E+02   -.113E-04 0.264E-03 0.687E-03
   0.167E+02 0.975E+02 0.709E+03   -.204E+02 -.121E+03 -.713E+03   0.369E+01 0.230E+02 0.435E+01   -.790E-04 -.139E-04 0.717E-03
   0.637E+02 -.105E+02 -.904E+02   -.777E+02 0.787E+01 0.749E+02   0.135E+02 0.201E+01 0.167E+02   0.250E-03 -.127E-03 -.720E-03
   0.168E+02 -.936E+02 0.641E+03   -.185E+02 0.115E+03 -.637E+03   0.175E+01 -.212E+02 -.444E+01   -.895E-04 -.889E-04 0.636E-03
   0.474E+02 -.930E+02 -.327E+03   -.522E+02 0.111E+03 0.343E+03   0.485E+01 -.175E+02 -.162E+02   -.255E-03 -.197E-03 -.448E-03
   -.212E+02 0.979E+02 0.160E+03   0.281E+02 -.120E+03 -.151E+03   -.681E+01 0.217E+02 -.899E+01   0.110E-05 -.682E-04 -.104E-03
   0.769E+02 0.890E+02 -.863E+03   -.797E+02 -.728E+02 0.893E+03   0.285E+01 -.162E+02 -.302E+02   0.395E-04 -.197E-03 0.497E-03
   -.254E+02 -.453E+02 0.304E+03   0.319E+02 0.585E+02 -.314E+03   -.655E+01 -.132E+02 0.107E+02   -.808E-04 -.208E-03 0.145E-03
   -.559E+02 0.112E+03 -.956E+03   0.589E+02 -.119E+03 0.979E+03   -.308E+01 0.687E+01 -.227E+02   0.663E-04 0.280E-03 0.837E-03
   0.900E+02 -.467E+02 0.893E+03   -.116E+03 0.422E+02 -.913E+03   0.262E+02 0.445E+01 0.204E+02   0.295E-03 -.288E-03 0.355E-03
   0.724E+02 -.456E+02 -.687E+02   -.877E+02 0.548E+02 0.780E+02   0.151E+02 -.900E+01 -.979E+01   -.160E-03 0.149E-03 -.475E-03
   0.103E+03 -.308E+00 0.456E+03   -.127E+03 -.116E+01 -.456E+03   0.241E+02 0.152E+01 -.462E+00   0.761E-04 0.118E-03 0.612E-03
   -.635E+02 -.136E+02 -.440E+03   0.807E+02 0.168E+01 0.427E+03   -.172E+02 0.118E+02 0.125E+02   0.291E-04 0.455E-03 0.365E-03
   -.457E+02 0.851E+02 0.861E+03   0.399E+02 -.114E+03 -.845E+03   0.583E+01 0.288E+02 -.159E+02   0.153E-03 0.291E-03 -.276E-03
   -.516E+02 -.412E+02 0.598E+02   0.661E+02 0.517E+02 -.706E+02   -.146E+02 -.104E+02 0.108E+02   -.232E-03 0.166E-03 -.229E-03
   -.892E+02 0.390E+01 0.448E+03   0.111E+03 -.563E+01 -.447E+03   -.219E+02 0.170E+01 -.208E+00   -.295E-04 0.577E-04 0.651E-03
   -.650E+02 0.767E+02 -.705E+03   0.852E+02 -.845E+02 0.722E+03   -.202E+02 0.787E+01 -.173E+02   -.131E-04 -.702E-04 0.418E-03
   0.992E+01 0.948E+02 0.694E+03   -.121E+02 -.118E+03 -.697E+03   0.224E+01 0.232E+02 0.245E+01   -.883E-04 0.296E-03 0.689E-03
   0.479E+02 0.289E+02 -.144E+03   -.598E+02 -.323E+02 0.127E+03   0.120E+02 0.346E+01 0.171E+02   0.188E-03 0.145E-03 -.314E-03
   0.183E+02 -.985E+02 0.648E+03   -.200E+02 0.120E+03 -.644E+03   0.163E+01 -.211E+02 -.378E+01   -.139E-03 0.181E-03 0.560E-03
   0.574E+02 0.185E+02 -.405E+03   -.691E+02 -.181E+02 0.422E+03   0.118E+02 -.410E+00 -.165E+02   -.222E-03 0.149E-03 -.179E-03
   -.355E+02 0.764E+02 0.132E+03   0.449E+02 -.955E+02 -.118E+03   -.934E+01 0.192E+02 -.132E+02   0.253E-04 0.793E-04 -.141E-03
   -.412E+02 -.395E+02 0.346E+03   0.521E+02 0.500E+02 -.362E+03   -.109E+02 -.104E+02 0.159E+02   -.739E-04 0.314E-04 0.282E-03
   -.108E+03 -.600E+02 -.953E+03   0.118E+03 0.675E+02 0.978E+03   -.100E+02 -.760E+01 -.250E+02   0.144E-03 0.336E-04 0.149E-02
   0.684E+02 -.480E+02 0.910E+03   -.898E+02 0.414E+02 -.934E+03   0.214E+02 0.664E+01 0.248E+02   0.397E-04 -.203E-03 0.203E-03
   0.522E+02 -.165E+02 -.116E+03   -.653E+02 0.302E+02 0.131E+03   0.132E+02 -.138E+02 -.144E+02   0.285E-03 -.151E-03 -.444E-03
   0.600E+02 0.410E+02 0.545E+03   -.762E+02 -.519E+02 -.558E+03   0.162E+02 0.108E+02 0.121E+02   0.111E-03 -.108E-03 0.782E-03
   -.210E+02 0.111E+03 -.355E+03   0.106E+02 -.125E+03 0.336E+03   0.104E+02 0.139E+02 0.183E+02   0.275E-03 -.336E-03 -.686E-04
   -.578E+02 0.823E+02 0.857E+03   0.545E+02 -.111E+03 -.840E+03   0.331E+01 0.289E+02 -.166E+02   0.230E-03 -.248E-03 0.103E-04
   -.791E+02 -.450E+02 0.118E+03   0.972E+02 0.565E+02 -.131E+03   -.180E+02 -.115E+02 0.136E+02   0.127E-03 -.161E-03 -.445E-03
   -.327E+02 0.437E+02 0.345E+03   0.399E+02 -.562E+02 -.330E+03   -.715E+01 0.123E+02 -.156E+02   -.216E-04 -.760E-04 0.468E-03
   -.847E+02 -.103E+03 -.494E+03   0.951E+02 0.126E+03 0.488E+03   -.104E+02 -.234E+02 0.617E+01   -.178E-03 -.163E-03 0.537E-03
   0.976E-01 0.701E+02 0.697E+03   0.329E+00 -.869E+02 -.701E+03   -.375E+00 0.168E+02 0.365E+01   0.911E-04 -.726E-04 0.704E-03
   0.814E+01 0.646E+02 -.127E+03   -.126E+02 -.811E+02 0.113E+03   0.553E+01 0.162E+02 0.124E+02   -.263E-03 -.278E-03 -.210E-03
   0.542E+01 -.822E+02 0.644E+03   -.824E+01 0.102E+03 -.639E+03   0.278E+01 -.197E+02 -.490E+01   0.242E-04 -.154E-03 0.790E-03
   -.945E+01 -.142E+03 -.315E+03   0.193E+01 0.163E+03 0.329E+03   0.755E+01 -.210E+02 -.135E+02   0.308E-03 -.690E-04 -.357E-03
   -.313E+02 0.592E+02 0.147E+03   0.365E+02 -.743E+02 -.135E+03   -.526E+01 0.152E+02 -.118E+02   -.202E-04 -.263E-04 0.655E-04
   0.139E+02 0.213E+03 -.912E+03   -.200E+02 -.237E+03 0.927E+03   0.603E+01 0.239E+02 -.155E+02   0.333E-05 -.372E-03 0.735E-03
   -.147E+02 -.614E+02 0.291E+03   0.181E+02 0.777E+02 -.300E+03   -.333E+01 -.163E+02 0.905E+01   0.920E-04 -.166E-03 0.164E-03
   0.744E+02 0.116E+03 -.100E+04   -.879E+02 -.118E+03 0.103E+04   0.135E+02 0.155E+01 -.292E+02   0.124E-03 -.276E-03 0.101E-02
   0.703E+02 -.468E+02 0.905E+03   -.925E+02 0.409E+02 -.929E+03   0.222E+02 0.589E+01 0.240E+02   -.870E-04 -.347E-03 0.402E-03
   0.466E+02 -.594E+02 -.109E+03   -.577E+02 0.716E+02 0.124E+03   0.109E+02 -.121E+02 -.154E+02   0.337E-03 0.128E-03 -.686E-03
   0.623E+02 0.447E+02 0.564E+03   -.782E+02 -.567E+02 -.578E+03   0.159E+02 0.120E+02 0.140E+02   0.710E-04 0.882E-04 0.852E-03
   -.372E+02 -.426E+00 -.495E+03   0.416E+02 -.146E+02 0.484E+03   -.437E+01 0.150E+02 0.107E+02   -.107E-03 0.344E-03 0.518E-03
   -.554E+02 0.821E+02 0.857E+03   0.510E+02 -.111E+03 -.840E+03   0.441E+01 0.289E+02 -.166E+02   0.142E-03 0.294E-03 0.233E-04
   -.603E+02 -.367E+02 0.814E+02   0.754E+02 0.487E+02 -.944E+02   -.151E+02 -.119E+02 0.130E+02   0.574E-04 0.165E-03 -.160E-03
   -.508E+02 0.348E+02 0.360E+03   0.614E+02 -.466E+02 -.346E+03   -.106E+02 0.118E+02 -.133E+02   0.177E-04 0.137E-03 0.514E-03
   -.103E+03 0.585E+02 -.652E+03   0.121E+03 -.667E+02 0.660E+03   -.179E+02 0.815E+01 -.764E+01   -.821E-04 -.167E-03 0.144E-03
   0.459E+01 0.490E+02 0.702E+03   -.465E+01 -.641E+02 -.706E+03   0.121E+00 0.150E+02 0.386E+01   0.103E-03 0.397E-03 0.587E-03
   0.437E+02 0.613E+02 -.177E+03   -.572E+02 -.759E+02 0.162E+03   0.129E+02 0.152E+02 0.172E+02   -.109E-03 0.247E-03 -.423E-03
   0.111E+01 -.922E+02 0.656E+03   -.328E+01 0.113E+03 -.652E+03   0.212E+01 -.205E+02 -.391E+01   0.584E-04 0.180E-03 0.658E-03
   0.255E+02 0.164E+02 -.391E+03   -.361E+02 -.104E+02 0.403E+03   0.106E+02 -.603E+01 -.123E+02   0.192E-03 0.900E-04 -.170E-03
   -.362E+02 0.226E+02 0.128E+03   0.460E+02 -.300E+02 -.114E+03   -.976E+01 0.743E+01 -.144E+02   -.775E-04 0.109E-03 0.124E-04
   0.382E+02 -.815E+02 -.603E+03   -.477E+02 0.772E+02 0.578E+03   0.950E+01 0.418E+01 0.251E+02   0.208E-03 0.411E-03 0.129E-02
   -.231E+02 -.529E+02 0.302E+03   0.287E+02 0.660E+02 -.314E+03   -.563E+01 -.131E+02 0.114E+02   0.779E-04 0.864E-04 0.263E-03
   0.869E+02 -.158E+03 -.851E+03   -.971E+02 0.173E+03 0.868E+03   0.103E+02 -.147E+02 -.167E+02   -.232E-03 0.459E-03 0.149E-02
   0.345E+01 0.102E+03 -.962E+03   -.260E-01 -.108E+03 0.982E+03   -.337E+01 0.551E+01 -.200E+02   0.654E-04 0.135E-03 0.141E-02
   0.284E+01 0.166E+02 -.479E+03   -.254E+02 0.336E+01 0.471E+03   0.226E+02 -.199E+02 0.785E+01   0.234E-03 -.283E-03 0.338E-03
   -.760E+02 -.169E+03 -.947E+03   0.100E+03 0.160E+03 0.976E+03   -.240E+02 0.924E+01 -.286E+02   -.271E-03 -.458E-03 0.382E-03
   -.901E+02 0.103E+02 -.924E+03   0.112E+03 0.207E+02 0.933E+03   -.220E+02 -.310E+02 -.968E+01   -.375E-03 0.984E-04 0.178E-02
   0.993E+02 -.161E+03 -.736E+03   -.111E+03 0.188E+03 0.713E+03   0.120E+02 -.270E+02 0.231E+02   0.138E-03 0.248E-04 0.153E-02
   -.512E+02 -.324E+02 -.935E+03   0.272E+02 0.402E+02 0.964E+03   0.238E+02 -.769E+01 -.293E+02   -.167E-04 -.388E-04 0.101E-02
   0.138E+03 -.380E+02 -.746E+03   -.168E+03 0.136E+02 0.773E+03   0.293E+02 0.244E+02 -.263E+02   -.814E-03 -.210E-03 0.844E-03
   -.121E+02 -.496E+02 0.134E+03   0.142E+02 0.564E+02 -.133E+03   -.212E+01 -.686E+01 -.533E+00   0.120E-04 -.178E-04 -.412E-05
   -.436E+02 -.176E+02 0.210E+03   0.475E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.708E+01   -.170E-04 -.469E-04 -.495E-04
   -.196E+02 -.466E+02 0.140E+03   0.227E+02 0.532E+02 -.140E+03   -.307E+01 -.656E+01 0.130E+00   0.394E-04 0.246E-04 0.159E-04
   -.430E+02 -.137E+02 0.210E+03   0.468E+02 0.157E+02 -.217E+03   -.373E+01 -.196E+01 0.721E+01   -.140E-04 0.357E-04 -.852E-04
   -.144E+02 -.493E+02 0.135E+03   0.167E+02 0.560E+02 -.135E+03   -.229E+01 -.675E+01 -.476E+00   0.240E-04 0.176E-04 0.231E-04
   -.410E+02 -.152E+02 0.212E+03   0.443E+02 0.173E+02 -.219E+03   -.327E+01 -.211E+01 0.739E+01   -.141E-04 -.655E-04 0.225E-04
   -.170E+02 -.484E+02 0.136E+03   0.196E+02 0.551E+02 -.136E+03   -.259E+01 -.670E+01 -.325E+00   0.477E-06 0.423E-04 0.442E-04
   -.419E+02 -.148E+02 0.212E+03   0.453E+02 0.168E+02 -.219E+03   -.338E+01 -.199E+01 0.737E+01   -.118E-04 0.425E-04 -.124E-04
   -.352E+02 0.375E+02 -.271E+02   0.411E+02 -.403E+02 0.227E+02   -.589E+01 0.278E+01 0.435E+01   -.137E-04 -.276E-04 0.374E-04
   0.448E+02 0.545E+02 -.978E+02   -.507E+02 -.592E+02 0.945E+02   0.586E+01 0.463E+01 0.320E+01   -.664E-04 -.730E-04 0.159E-04
   0.435E+02 -.796E+02 -.145E+03   -.481E+02 0.865E+02 0.145E+03   0.460E+01 -.694E+01 0.541E+00   -.642E-04 -.531E-04 0.709E-04
   -.240E+02 0.755E+02 -.163E+03   0.264E+02 -.833E+02 0.164E+03   -.241E+01 0.777E+01 -.514E+00   0.184E-05 -.443E-04 0.256E-03
   0.333E+02 0.231E+01 -.202E+03   -.375E+02 -.549E+01 0.208E+03   0.417E+01 0.313E+01 -.655E+01   -.700E-04 -.616E-04 0.420E-03
   -.910E+02 0.451E+01 -.156E+03   0.994E+02 -.482E+01 0.157E+03   -.826E+01 0.404E+00 -.279E+00   0.935E-05 -.103E-04 0.128E-03
   -.627E+02 -.307E+02 -.139E+03   0.707E+02 0.318E+02 0.141E+03   -.805E+01 -.115E+01 -.174E+01   -.189E-03 -.336E-04 0.614E-04
   0.388E+02 -.600E+02 -.717E+02   -.407E+02 0.637E+02 0.643E+02   0.194E+01 -.363E+01 0.729E+01   -.741E-04 -.370E-04 0.262E-03
 -----------------------------------------------------------------------------------------------
   -.137E+03 -.626E+02 0.971E+02   0.142E-12 -.398E-12 0.212E-11   0.137E+03 0.627E+02 -.971E+02   0.187E-04 -.995E-03 0.303E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.23144      1.25624      9.04181         0.028576      0.113918      0.062308
      3.62532      1.19678      7.19420        -0.075107     -0.051380     -0.074244
      2.91654      0.85152     14.23523         0.007165     -0.024576      0.050008
      0.96230      3.86229      3.50492        -0.005588     -0.034501     -0.020291
      0.89405      3.71081     10.83523        -0.039391      0.515468     -0.570034
      3.40850      3.60253      5.35461        -0.014600      0.020658     -0.077419
      3.34890      3.36447     12.56443        -0.006639     -0.025417     -0.013780
      1.23929      6.13935      8.94711        -0.104077     -0.196250      0.234441
      3.68274      6.07182      7.18273        -0.028299     -0.002075      0.045512
      3.29173      5.75012     14.48994         0.002524      0.047678      0.149439
      1.08982      8.71998      3.43246        -0.001188     -0.011943     -0.034072
      0.84398      8.52481     10.85858         0.397444     -0.317117     -0.075036
      3.48793      8.48349      5.35145        -0.014690     -0.034571     -0.082152
      3.36218      8.15596     12.63370         0.058337      0.040693     -0.032266
      6.07189      1.67656      9.05853         0.023525     -0.033191     -0.215935
      8.45604      0.95268      7.21879         0.071931     -0.030880     -0.108820
      7.91888      1.20949     14.46463         0.017558      0.008987      0.022261
      5.79779      3.58460      3.47826         0.035076     -0.017408     -0.012254
      5.83046      4.12716     10.79817        -0.270702      0.870408     -0.208375
      8.23616      3.37556      5.37470         0.018689      0.060746     -0.082142
      8.16264      3.46180     12.56004         0.045713      0.034038      0.069076
      6.14379      6.60354      9.02142        -0.065053     -0.092736      0.118337
      8.51838      5.88055      7.14556         0.062538      0.023233      0.031819
      8.01044      6.38515     15.21161        -0.017948     -0.026366      0.040262
      5.86898      8.46188      3.45629         0.038108     -0.002410      0.008119
      5.73321      9.00119     10.85066         0.354236     -0.678546      0.593364
      8.33456      8.27454      5.30321         0.004712      0.001137     -0.106027
      8.19373      8.35775     12.75734         0.063361      0.059696      0.055075
      9.42102      3.77868     15.25156         0.006322      0.009451     -0.001236
      5.26145      2.10729     15.18884         0.048159     -0.004687     -0.050858
      5.61377      4.99565     16.25993        -0.107398      0.065986     -0.283244
      0.68013      0.15666      2.41968        -0.010306     -0.016853      0.016201
      0.77674      0.28839     10.27115        -0.086465     -0.042371      0.032451
      2.92021      2.35439      6.28671         0.005364      0.005765      0.035710
      2.89917      1.80699     12.90639        -0.029846     -0.012245     -0.009995
      1.48725      2.62644      2.51923         0.005933      0.037487      0.009818
      1.50449      2.70336      9.72062        -0.033306     -0.181244     -0.088842
      4.05737      4.77897      6.27447         0.024022     -0.075152     -0.011315
      3.48198      4.23701     13.94591         0.052969      0.042127     -0.029052
      4.51547      3.01862      4.31122         0.031538     -0.022617      0.009668
      4.35234      3.66185     11.25916        -0.465767     -0.661092      1.181887
      2.15280      4.25210      4.55288        -0.039554      0.019764      0.017573
      1.92121      3.96877     12.02861         0.038931      0.033377      0.009319
      2.58763      0.69299      8.34567         0.020896     -0.006575     -0.013323
      1.44128      0.68392     14.90570         0.018530      0.027475      0.019515
      0.11914      1.41836      7.87318        -0.032957      0.020282     -0.016626
      8.72165      2.26891     15.44519         0.002701     -0.004417     -0.029685
      0.47749      5.07869      2.56876        -0.005397     -0.014522      0.023945
      0.67346      5.14452     10.10211        -0.282733      0.163193     -0.466747
      2.98699      7.24018      6.28258        -0.013409      0.051566     -0.011436
      3.75109      6.70136     13.23414        -0.002529     -0.051660      0.033889
      1.59822      7.43957      2.49717         0.003736      0.000544      0.018424
      1.38621      7.59228      9.65365        -0.053760      0.125019     -0.031257
      4.09230      9.67716      6.28416         0.020278     -0.026070      0.022978
      3.64097      9.19534     13.85217        -0.004940      0.032829     -0.015632
      4.62673      7.89546      4.34654         0.014633      0.004270      0.027689
      4.26854      8.48829     11.32903         0.187631     -0.000247     -0.086818
      2.25809      9.11915      4.50065        -0.018959      0.026514      0.028525
      1.81005      8.36728     12.16775         0.039133      0.016865      0.034133
      2.68258      5.63446      8.39551         0.066289      0.020016     -0.073662
      0.26254      6.26723      7.65904        -0.017517      0.059516     -0.085420
      9.01307      5.24034     15.93766         0.016017     -0.087090     -0.053610
      5.41966      9.63397      2.44706         0.010917     -0.014943      0.008917
      5.59094      0.79048     10.34187         0.082533     -0.059736      0.260741
      7.94797      1.90773      6.00750        -0.025920      0.022720      0.041572
      7.63960      1.98700     13.04867         0.002114     -0.014955     -0.030360
      6.32127      2.31611      2.53522        -0.016732      0.021175      0.007737
      6.40232      3.17232      9.60885         0.083395     -0.062481      0.194447
      8.54868      4.34355      6.64167        -0.014036     -0.091400     -0.036162
      9.00842      4.19096     13.72396         0.013094     -0.026236      0.020060
      9.48451      3.21744      4.35364         0.051595     -0.033543     -0.000207
      9.20524      3.18990     11.41077         1.055460     -0.327396     -1.716846
      6.96219      3.95791      4.55639        -0.042174      0.012298      0.013034
      6.86646      4.25646     12.05001         0.030696      0.002916      0.028579
      7.37668      0.95853      8.42851        -0.089859      0.024711      0.083673
      6.48780      0.97488     15.24791         0.015510     -0.007715     -0.010373
      4.93530      1.82047      7.91530         0.075113      0.013848      0.089435
      3.79893      1.47300     15.48185        -0.010136     -0.010434      0.054297
      5.38295      4.77343      2.47535        -0.004834     -0.002667     -0.007206
      5.71103      5.65066     10.26152        -0.202750      0.072090     -0.354852
      8.03299      6.78748      5.88898        -0.033405      0.042178      0.000060
      8.23162      7.01873     13.70353         0.084594      0.036517     -0.088056
      6.36138      7.17899      2.51733         0.011750      0.019338      0.011058
      6.30128      8.10329      9.62575        -0.004674      0.133332     -0.042657
      8.65088      9.21306      6.59520         0.010489     -0.023631      0.020370
      8.62740      9.55526     13.91742        -0.039809      0.017748     -0.046170
      9.58184      8.14126      4.28272         0.061973     -0.025769      0.014221
      9.10970      8.08260     11.38462        -0.645715      0.538026      1.532640
      7.06457      8.87128      4.48811        -0.056987      0.041676     -0.003547
      6.74221      8.83412     12.16539        -0.007145      0.018700     -0.000845
      7.54638      6.06967      8.42733        -0.023627     -0.006859     -0.005130
      6.60630      5.56900     15.08761         0.018504     -0.049436     -0.166426
      5.05150      6.64868      7.82851         0.008216      0.023897     -0.046546
      4.20867      5.76777     15.87422         0.077789     -0.065035      0.017882
      5.51804      3.36022     16.17790         0.048065     -0.004664     -0.055868
      5.23054      2.55383     13.59702        -0.007877      0.015301     -0.060667
      8.06793      7.55260     16.36306        -0.009079     -0.094571     -0.088006
      1.20391      3.56738     15.75533        -0.020734     -0.030277     -0.005833
      1.80932      6.32210     14.86807         0.105156      0.009941     -0.096427
      6.29587      5.33343     17.72029        -0.252550      0.055654     -0.061262
      3.89737      5.99694     18.57097        -0.519606      0.013795      0.652096
      0.98784      1.10046      2.51593         0.003583     -0.014125     -0.012633
      1.92887      2.91052      1.70251         0.007716     -0.014475     -0.005340
      0.91756      5.97300      2.56970         0.009766      0.007809     -0.010684
      2.02938      7.68826      1.66312         0.000406     -0.017024      0.006542
      5.75480      0.82636      2.53414         0.003990     -0.012611     -0.027033
      6.69750      2.58163      1.68004         0.000236     -0.010454      0.002543
      5.75744      5.69562      2.54052         0.013069      0.014760     -0.010666
      6.75099      7.43171      1.66419         0.005034     -0.020803      0.006314
      5.98104      2.19513     13.07370         0.035630     -0.009049     -0.035193
      0.75000      0.12684     14.49687        -0.000729     -0.010696     -0.019987
      7.52324      8.35015     16.26903        -0.027751     -0.005282     -0.053352
      1.47191      2.62667     15.80295         0.018509      0.016448      0.010603
      1.34630      5.94235     15.63198        -0.025170     -0.050667      0.185440
      7.26707      5.27748     17.71786         0.104877      0.091494      0.061557
      4.84140      6.15474     18.74882        -0.017485      0.001610     -0.109460
      3.70457      6.43196     17.72495         0.064555      0.076452     -0.046168
 -----------------------------------------------------------------------------------
    total drift:                                0.039130      0.084720     -0.003176


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -846.8448925829 eV

  energy  without entropy=     -846.8564884275  energy(sigma->0) =     -846.84875786
 


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




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



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        0.631   0.985   0.502   2.117
    4        0.627   0.982   0.503   2.113
    5        0.624   0.997   0.530   2.152
    6        0.619   0.975   0.509   2.103
    7        0.604   0.923   0.470   1.997
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.622   0.966   0.490   2.079
   11        0.627   0.983   0.505   2.115
   12        0.620   0.981   0.515   2.115
   13        0.619   0.975   0.508   2.102
   14        0.622   0.983   0.514   2.120
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.620   0.950   0.475   2.045
   18        0.629   0.982   0.501   2.112
   19        0.622   0.986   0.519   2.128
   20        0.617   0.981   0.519   2.118
   21        0.636   1.030   0.556   2.221
   22        0.619   0.988   0.526   2.134
   23        0.621   0.989   0.524   2.133
   24        0.620   0.945   0.469   2.034
   25        0.629   0.982   0.500   2.112
   26        0.615   0.965   0.501   2.080
   27        0.617   0.981   0.518   2.116
   28        0.602   0.901   0.440   1.943
   29        0.624   0.957   0.473   2.054
   30        0.627   0.975   0.492   2.094
   31        0.622   0.958   0.479   2.059
   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   4.228
   35        1.237   2.978   0.006   4.220
   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   4.234
   39        1.236   3.001   0.006   4.242
   40        1.235   2.990   0.006   4.230
   41        1.234   2.978   0.005   4.217
   42        1.234   2.991   0.005   4.230
   43        1.238   3.006   0.006   4.250
   44        1.235   2.991   0.006   4.232
   45        1.238   2.973   0.010   4.221
   46        1.230   3.004   0.005   4.240
   47        1.236   2.959   0.006   4.201
   48        1.239   2.972   0.009   4.220
   49        1.232   3.001   0.005   4.238
   50        1.235   2.988   0.006   4.228
   51        1.235   2.987   0.006   4.228
   52        1.238   2.972   0.010   4.219
   53        1.233   3.003   0.005   4.241
   54        1.233   2.993   0.005   4.231
   55        1.241   2.988   0.007   4.236
   56        1.235   2.991   0.006   4.231
   57        1.232   2.999   0.005   4.237
   58        1.234   2.992   0.005   4.231
   59        1.233   2.992   0.005   4.230
   60        1.236   2.989   0.006   4.231
   61        1.233   3.001   0.005   4.239
   62        1.242   2.946   0.006   4.194
   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   2.994   0.007   4.243
   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   2.994   0.007   4.242
   71        1.230   3.006   0.005   4.240
   72        1.233   3.021   0.006   4.260
   73        1.232   2.996   0.005   4.233
   74        1.237   2.998   0.006   4.241
   75        1.232   3.005   0.005   4.242
   76        1.240   2.954   0.007   4.201
   77        1.231   3.005   0.005   4.241
   78        1.243   2.971   0.008   4.221
   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   2.978   0.005   4.213
   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   4.185
   87        1.229   3.009   0.004   4.242
   88        1.239   2.961   0.006   4.205
   89        1.233   2.995   0.005   4.233
   90        1.229   2.979   0.004   4.212
   91        1.231   3.008   0.005   4.244
   92        1.241   2.983   0.007   4.231
   93        1.231   3.007   0.005   4.242
   94        1.237   2.970   0.006   4.212
   95        1.233   2.990   0.005   4.228
   96        1.244   2.987   0.010   4.241
   97        1.243   2.955   0.011   4.209
   98        1.245   2.958   0.011   4.215
   99        1.243   2.963   0.011   4.217
  100        1.243   2.959   0.011   4.213
  101        1.248   2.946   0.015   4.210
  102        0.138   0.006   0.000   0.145
  103        0.153   0.006   0.000   0.159
  104        0.138   0.006   0.000   0.145
  105        0.153   0.006   0.000   0.159
  106        0.138   0.006   0.000   0.145
  107        0.153   0.006   0.000   0.159
  108        0.138   0.006   0.000   0.145
  109        0.153   0.006   0.000   0.159
  110        0.147   0.006   0.000   0.154
  111        0.147   0.006   0.000   0.154
  112        0.153   0.006   0.000   0.159
  113        0.148   0.006   0.000   0.154
  114        0.152   0.006   0.000   0.158
  115        0.152   0.006   0.000   0.158
  116        0.155   0.006   0.000   0.161
  117        0.157   0.006   0.000   0.163
--------------------------------------------------
tot         108.13  239.31   16.11  363.55
 

 total amount of memory used by VASP MPI-rank0   426161. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12095. 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):     1061.199
                            User time (sec):      873.610
                          System time (sec):      187.589
                         Elapsed time (sec):     1061.594
  
                   Maximum memory used (kb):      943896.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       312128
                          Major page faults:            0
                 Voluntary context switches:        22279