./iterations/neb0_image03_iter29_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)

Status: running
 vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex                        
  
 MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
 com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
 6685
 
 This VASP executable licensed from Materials Design, Inc.
 
 executed on                        Lin64 date 2025.07.01  05:10:56
 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  0.127  0.128  0.386-  46 1.62  37 1.62  44 1.63  33 1.63
   2  0.373  0.122  0.307-  77 1.62  54 1.63  44 1.63  34 1.63
   3  0.302  0.088  0.609-  55 1.62  45 1.63  35 1.64  78 1.65
   4  0.100  0.396  0.150-  48 1.61  71 1.62  42 1.63  36 1.67
   5  0.093  0.380  0.462-  43 1.60  37 1.62  49 1.63  72 1.63
   6  0.351  0.369  0.228-  42 1.63  38 1.63  40 1.63  34 1.63
   7  0.344  0.346  0.536-  39 1.63  43 1.64  35 1.65  41 1.68
   8  0.128  0.630  0.382-  61 1.62  53 1.62  60 1.63  49 1.63
   9  0.379  0.623  0.307-  93 1.62  38 1.62  50 1.63  60 1.63
  10  0.335  0.589  0.620-  39 1.62  99 1.63  51 1.65  94 1.69
  11  0.113  0.894  0.146-  32 1.61  87 1.62  58 1.63  52 1.67
  12  0.088  0.874  0.463-  53 1.62  33 1.62  88 1.63  59 1.63
  13  0.359  0.870  0.228-  58 1.62  56 1.63  54 1.63  50 1.63
  14  0.345  0.838  0.539-  55 1.62  51 1.62  57 1.63  59 1.63
  15  0.624  0.172  0.387-  75 1.62  77 1.62  68 1.63  64 1.63
  16  0.869  0.097  0.308-  46 1.62  75 1.62  85 1.62  65 1.62
  17  0.814  0.121  0.617-  66 1.64  76 1.65  47 1.65  86 1.66
  18  0.596  0.367  0.148-  79 1.61  73 1.63  40 1.63  67 1.67
  19  0.599  0.423  0.461-  41 1.62  80 1.62  68 1.63  74 1.63
  20  0.846  0.346  0.229-  71 1.62  73 1.62  65 1.62  69 1.62
  21  0.838  0.353  0.536-  72 1.57  74 1.60  70 1.61  66 1.64
  22  0.631  0.677  0.385-  91 1.61  93 1.62  80 1.62  84 1.62
  23  0.875  0.603  0.305-  69 1.62  91 1.62  61 1.62  81 1.62
  24  0.819  0.657  0.651-  92 1.62  97 1.63  82 1.65  62 1.68
  25  0.603  0.868  0.147-  63 1.61  56 1.63  89 1.63  83 1.66
  26  0.589  0.923  0.463-  84 1.62  64 1.62  57 1.62  90 1.66
  27  0.856  0.849  0.226-  87 1.62  89 1.62  81 1.63  85 1.63
  28  0.841  0.856  0.544-  90 1.64  82 1.65  88 1.68  86 1.71
  29  0.966  0.387  0.651-  98 1.62  70 1.63  62 1.67  47 1.68
  30  0.542  0.215  0.649-  95 1.61  78 1.62  96 1.65  76 1.67
  31  0.575  0.509  0.697-  95 1.63  92 1.63  94 1.66 100 1.68
  32  0.071  0.016  0.103- 102 1.00  11 1.61
  33  0.081  0.029  0.438-  12 1.62   1 1.63
  34  0.301  0.241  0.268-   2 1.63   6 1.63
  35  0.301  0.187  0.552-   3 1.64   7 1.65
  36  0.154  0.269  0.107- 103 0.97   4 1.67
  37  0.155  0.277  0.415-   1 1.62   5 1.62
  38  0.417  0.490  0.268-   9 1.62   6 1.63
  39  0.358  0.436  0.595-  10 1.62   7 1.63
  40  0.464  0.309  0.184-   6 1.63  18 1.63
  41  0.448  0.375  0.481-  19 1.62   7 1.68
  42  0.222  0.436  0.194-   6 1.63   4 1.63
  43  0.197  0.407  0.514-   5 1.60   7 1.64
  44  0.266  0.071  0.356-   1 1.63   2 1.63
  45  0.151  0.071  0.637- 111 0.98   3 1.63
  46  0.013  0.145  0.336-  16 1.62   1 1.62
  47  0.896  0.231  0.658-  17 1.65  29 1.68
  48  0.050  0.521  0.110- 104 1.00   4 1.61
  49  0.070  0.527  0.431-   5 1.63   8 1.63
  50  0.307  0.742  0.268-   9 1.63  13 1.63
  51  0.380  0.688  0.565-  14 1.62  10 1.65
  52  0.165  0.763  0.107- 105 0.97  11 1.67
  53  0.143  0.779  0.412-  12 1.62   8 1.62
  54  0.421  0.993  0.268-   2 1.63  13 1.63
  55  0.376  0.944  0.591-   3 1.62  14 1.62
  56  0.476  0.810  0.185-  13 1.63  25 1.63
  57  0.439  0.871  0.484-  26 1.62  14 1.63
  58  0.233  0.935  0.192-  13 1.62  11 1.63
  59  0.186  0.863  0.520-  14 1.63  12 1.63
  60  0.276  0.578  0.358-   8 1.63   9 1.63
  61  0.028  0.643  0.327-  23 1.62   8 1.62
  62  0.923  0.538  0.679-  29 1.67  24 1.68
  63  0.557  0.988  0.104- 106 1.00  25 1.61
  64  0.575  0.081  0.441-  26 1.62  15 1.63
  65  0.817  0.195  0.256-  16 1.62  20 1.62
  66  0.785  0.201  0.556-  21 1.64  17 1.64
  67  0.650  0.237  0.108- 107 0.97  18 1.67
  68  0.658  0.325  0.410-  15 1.63  19 1.63
  69  0.878  0.445  0.283-  23 1.62  20 1.62
  70  0.922  0.428  0.586-  21 1.61  29 1.63
  71  0.974  0.330  0.186-  20 1.62   4 1.62
  72  0.946  0.327  0.487-  21 1.57   5 1.63
  73  0.715  0.406  0.194-  20 1.62  18 1.63
  74  0.705  0.436  0.514-  21 1.60  19 1.63
  75  0.758  0.098  0.360-  15 1.62  16 1.62
  76  0.667  0.098  0.651-  17 1.65  30 1.67
  77  0.507  0.186  0.338-  15 1.62   2 1.62
  78  0.393  0.149  0.662-  30 1.62   3 1.65
  79  0.553  0.489  0.106- 108 1.00  18 1.61
  80  0.587  0.579  0.438-  19 1.62  22 1.62
  81  0.825  0.696  0.251-  23 1.62  27 1.63
  82  0.838  0.718  0.585-  28 1.65  24 1.65
  83  0.654  0.736  0.107- 109 0.97  25 1.66
  84  0.648  0.831  0.411-  26 1.62  22 1.62
  85  0.889  0.945  0.281-  16 1.62  27 1.63
  86  0.887  0.978  0.594-  17 1.66  28 1.71
  87  0.984  0.835  0.183-  27 1.62  11 1.62
  88  0.936  0.829  0.486-  12 1.63  28 1.68
  89  0.726  0.910  0.192-  27 1.62  25 1.63
  90  0.692  0.907  0.519-  28 1.64  26 1.66
  91  0.775  0.622  0.360-  22 1.61  23 1.62
  92  0.672  0.579  0.649-  24 1.62  31 1.63
  93  0.519  0.682  0.334-  22 1.62   9 1.62
  94  0.428  0.586  0.681-  31 1.66  10 1.69
  95  0.563  0.343  0.692-  30 1.61  31 1.63
  96  0.541  0.267  0.582- 110 0.98  30 1.65
  97  0.829  0.778  0.698- 112 0.97  24 1.63
  98  0.122  0.366  0.673- 113 0.98  29 1.62
  99  0.179  0.644  0.630- 114 0.97  10 1.63
 100  0.648  0.516  0.762- 115 0.98  31 1.68
 101  0.397  0.667  0.791- 116 0.96 117 0.97
 102  0.102  0.112  0.107-  32 1.00
 103  0.199  0.298  0.073-  36 0.97
 104  0.095  0.612  0.110-  48 1.00
 105  0.209  0.788  0.071-  52 0.97
 106  0.591  0.084  0.108-  63 1.00
 107  0.688  0.264  0.072-  67 0.97
 108  0.592  0.584  0.108-  79 1.00
 109  0.694  0.762  0.071-  83 0.97
 110  0.615  0.227  0.559-  96 0.98
 111  0.081  0.014  0.619-  45 0.98
 112  0.768  0.857  0.695-  97 0.97
 113  0.149  0.270  0.675-  98 0.98
 114  0.122  0.612  0.662-  99 0.97
 115  0.748  0.530  0.766- 100 0.98
 116  0.482  0.619  0.795- 101 0.96
 117  0.391  0.670  0.749- 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)
     0.127292260  0.128399010  0.385875680
     0.372961410  0.122297560  0.307011420
     0.302446170  0.087684680  0.608603190
     0.099671470  0.395842480  0.149536170
     0.092667310  0.380296580  0.462427070
     0.350710730  0.369184480  0.228489360
     0.344413570  0.346450950  0.536472310
     0.128097570  0.629523470  0.381833810
     0.378854250  0.622593460  0.306521930
     0.335202840  0.589484620  0.619613820
     0.112758130  0.894357160  0.146443180
     0.087529420  0.874328690  0.463423810
     0.358862160  0.870088210  0.228354700
     0.345221850  0.838153830  0.539290540
     0.624037550  0.171534420  0.386589610
     0.868708390  0.097247340  0.308061050
     0.813578470  0.121467810  0.616770200
     0.595908050  0.367344790  0.148398230
     0.599261110  0.423024210  0.460845430
     0.846143760  0.345892770  0.229347060
     0.837749210  0.352806800  0.535795160
     0.631416250  0.677160250  0.385005610
     0.875105840  0.602964120  0.304935110
     0.818753740  0.656751890  0.650502040
     0.603214640  0.867870400  0.147460620
     0.589281300  0.923216420  0.463085900
     0.856241350  0.848644390  0.226295450
     0.840811200  0.856037040  0.544499740
     0.965772490  0.386815640  0.650773640
     0.542380210  0.214744580  0.649137170
     0.574650610  0.508611050  0.697381620
     0.070714090  0.015555820  0.103213310
     0.080628660  0.029074540  0.438349610
     0.300600280  0.241095780  0.268275650
     0.301283910  0.186528970  0.551968860
     0.153543980  0.269015060  0.107462500
     0.155313720  0.276908670  0.414850650
     0.417300300  0.489915190  0.267753070
     0.358246900  0.436046650  0.595140560
     0.464312050  0.309261900  0.183952980
     0.447571270  0.375272510  0.480522270
     0.221845310  0.435845830  0.194267980
     0.197491280  0.406837380  0.513598890
     0.266469850  0.070596270  0.356161400
     0.150857670  0.071014970  0.637365760
     0.013143400  0.145037230  0.335993460
     0.896187240  0.230500240  0.658412680
     0.049918470  0.520674400  0.109576520
     0.070029880  0.527430350  0.431134110
     0.307453160  0.742494970  0.268099190
     0.380468610  0.687727240  0.565353570
     0.164932150  0.762956370  0.106521040
     0.143175140  0.778628660  0.411992180
     0.420884690  0.992586500  0.268166750
     0.375707550  0.944127750  0.591299440
     0.475729770  0.809741780  0.185460580
     0.438970980  0.870580210  0.483504980
     0.232650970  0.935321540  0.192038640
     0.186339750  0.863457000  0.519612580
     0.276213680  0.577709010  0.358288880
     0.027860030  0.642646800  0.326852800
     0.923076060  0.538036230  0.679446910
     0.557103240  0.988154500  0.104382000
     0.574680560  0.080601720  0.441368540
     0.816568610  0.195257670  0.256357540
     0.784762180  0.200554600  0.555988960
     0.649630210  0.237167430  0.108145120
     0.657947410  0.325034500  0.410079800
     0.878215430  0.445231650  0.283426820
     0.921895500  0.428407830  0.585879230
     0.974254540  0.329665280  0.185763600
     0.945593960  0.326838710  0.486993970
     0.715403500  0.405654950  0.194417700
     0.705142700  0.435715090  0.514455400
     0.757940430  0.097847130  0.359697430
     0.667344180  0.097958150  0.650767340
     0.507396410  0.186302410  0.337791170
     0.393465830  0.148828150  0.662031680
     0.553335650  0.489347550  0.105589290
     0.587004470  0.579372160  0.437938440
     0.825293320  0.696036310  0.251298590
     0.838047130  0.718450350  0.585314730
     0.653746100  0.736215110  0.107381270
     0.647579130  0.831070090  0.410800980
     0.888703810  0.944959390  0.281443250
     0.886925690  0.978294450  0.593510600
     0.984242290  0.834967410  0.182736220
     0.935789950  0.828946840  0.485877750
     0.725910400  0.909884240  0.191503380
     0.692431670  0.906550270  0.519202060
     0.775356140  0.622372230  0.359647080
     0.672355930  0.578737450  0.649102910
     0.519321740  0.681792840  0.334086530
     0.428447680  0.585523540  0.680547080
     0.563036810  0.342560540  0.691591380
     0.541314590  0.266647380  0.582275500
     0.828526990  0.778012400  0.698435230
     0.121500840  0.365890500  0.673291550
     0.178558190  0.644035410  0.630045250
     0.647773570  0.516406370  0.762117900
     0.396889010  0.667448970  0.790627950
     0.102292360  0.112412470  0.107321790
     0.198865400  0.298167950  0.072601200
     0.095080560  0.612451630  0.109616750
     0.209179350  0.788478100  0.070919850
     0.591497090  0.084283250  0.108099100
     0.688240550  0.264416260  0.071642070
     0.591767400  0.583985550  0.108371110
     0.693729260  0.762150320  0.070965380
     0.615208420  0.226741530  0.559172710
     0.081053310  0.013663480  0.619163020
     0.768169380  0.856792220  0.694787210
     0.149242210  0.269507270  0.675115280
     0.122150080  0.612426500  0.661753910
     0.747579900  0.529547770  0.765647640
     0.481653750  0.619059560  0.795185600
     0.390609650  0.669550050  0.749247840

  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) 
   0.12729226  0.12839901  0.38587568
   0.37296141  0.12229756  0.30701142
   0.30244617  0.08768468  0.60860319
   0.09967147  0.39584248  0.14953617
   0.09266731  0.38029658  0.46242707
   0.35071073  0.36918448  0.22848936
   0.34441357  0.34645095  0.53647231
   0.12809757  0.62952347  0.38183381
   0.37885425  0.62259346  0.30652193
   0.33520284  0.58948462  0.61961382
   0.11275813  0.89435716  0.14644318
   0.08752942  0.87432869  0.46342381
   0.35886216  0.87008821  0.22835470
   0.34522185  0.83815383  0.53929054
   0.62403755  0.17153442  0.38658961
   0.86870839  0.09724734  0.30806105
   0.81357847  0.12146781  0.61677020
   0.59590805  0.36734479  0.14839823
   0.59926111  0.42302421  0.46084543
   0.84614376  0.34589277  0.22934706
   0.83774921  0.35280680  0.53579516
   0.63141625  0.67716025  0.38500561
   0.87510584  0.60296412  0.30493511
   0.81875374  0.65675189  0.65050204
   0.60321464  0.86787040  0.14746062
   0.58928130  0.92321642  0.46308590
   0.85624135  0.84864439  0.22629545
   0.84081120  0.85603704  0.54449974
   0.96577249  0.38681564  0.65077364
   0.54238021  0.21474458  0.64913717
   0.57465061  0.50861105  0.69738162
   0.07071409  0.01555582  0.10321331
   0.08062866  0.02907454  0.43834961
   0.30060028  0.24109578  0.26827565
   0.30128391  0.18652897  0.55196886
   0.15354398  0.26901506  0.10746250
   0.15531372  0.27690867  0.41485065
   0.41730030  0.48991519  0.26775307
   0.35824690  0.43604665  0.59514056
   0.46431205  0.30926190  0.18395298
   0.44757127  0.37527251  0.48052227
   0.22184531  0.43584583  0.19426798
   0.19749128  0.40683738  0.51359889
   0.26646985  0.07059627  0.35616140
   0.15085767  0.07101497  0.63736576
   0.01314340  0.14503723  0.33599346
   0.89618724  0.23050024  0.65841268
   0.04991847  0.52067440  0.10957652
   0.07002988  0.52743035  0.43113411
   0.30745316  0.74249497  0.26809919
   0.38046861  0.68772724  0.56535357
   0.16493215  0.76295637  0.10652104
   0.14317514  0.77862866  0.41199218
   0.42088469  0.99258650  0.26816675
   0.37570755  0.94412775  0.59129944
   0.47572977  0.80974178  0.18546058
   0.43897098  0.87058021  0.48350498
   0.23265097  0.93532154  0.19203864
   0.18633975  0.86345700  0.51961258
   0.27621368  0.57770901  0.35828888
   0.02786003  0.64264680  0.32685280
   0.92307606  0.53803623  0.67944691
   0.55710324  0.98815450  0.10438200
   0.57468056  0.08060172  0.44136854
   0.81656861  0.19525767  0.25635754
   0.78476218  0.20055460  0.55598896
   0.64963021  0.23716743  0.10814512
   0.65794741  0.32503450  0.41007980
   0.87821543  0.44523165  0.28342682
   0.92189550  0.42840783  0.58587923
   0.97425454  0.32966528  0.18576360
   0.94559396  0.32683871  0.48699397
   0.71540350  0.40565495  0.19441770
   0.70514270  0.43571509  0.51445540
   0.75794043  0.09784713  0.35969743
   0.66734418  0.09795815  0.65076734
   0.50739641  0.18630241  0.33779117
   0.39346583  0.14882815  0.66203168
   0.55333565  0.48934755  0.10558929
   0.58700447  0.57937216  0.43793844
   0.82529332  0.69603631  0.25129859
   0.83804713  0.71845035  0.58531473
   0.65374610  0.73621511  0.10738127
   0.64757913  0.83107009  0.41080098
   0.88870381  0.94495939  0.28144325
   0.88692569  0.97829445  0.59351060
   0.98424229  0.83496741  0.18273622
   0.93578995  0.82894684  0.48587775
   0.72591040  0.90988424  0.19150338
   0.69243167  0.90655027  0.51920206
   0.77535614  0.62237223  0.35964708
   0.67235593  0.57873745  0.64910291
   0.51932174  0.68179284  0.33408653
   0.42844768  0.58552354  0.68054708
   0.56303681  0.34256054  0.69159138
   0.54131459  0.26664738  0.58227550
   0.82852699  0.77801240  0.69843523
   0.12150084  0.36589050  0.67329155
   0.17855819  0.64403541  0.63004525
   0.64777357  0.51640637  0.76211790
   0.39688901  0.66744897  0.79062795
   0.10229236  0.11241247  0.10732179
   0.19886540  0.29816795  0.07260120
   0.09508056  0.61245163  0.10961675
   0.20917935  0.78847810  0.07091985
   0.59149709  0.08428325  0.10809910
   0.68824055  0.26441626  0.07164207
   0.59176740  0.58398555  0.10837111
   0.69372926  0.76215032  0.07096538
   0.61520842  0.22674153  0.55917271
   0.08105331  0.01366348  0.61916302
   0.76816938  0.85679222  0.69478721
   0.14924221  0.26950727  0.67511528
   0.12215008  0.61242650  0.66175391
   0.74757990  0.52954777  0.76564764
   0.48165375  0.61905956  0.79518560
   0.39060965  0.66955005  0.74924784
 
 position of ions in cartesian coordinates  (Angst):
   1.24037651  1.25116104  9.04017195
   3.63425533  1.19170656  7.19256530
   2.94713226  0.85442758 14.25816078
   0.97123070  3.85721579  3.50328554
   0.90297992  3.70573157 10.83359342
   3.41743758  3.59745171  5.35297561
   3.35607604  3.37592892 12.56830161
   1.24822371  6.13427814  8.94548031
   3.69167705  6.06674990  7.18109769
   3.26632374  5.74412677 14.51611430
   1.09875130  8.71490236  3.43082396
   0.85291468  8.51973854 10.85694473
   3.49686772  8.47841795  5.34982084
   3.36395218  8.16723913 12.63432620
   6.08082158  1.67148628  9.05689767
   8.46497254  0.94760920  7.21715570
   7.92776896  1.18362121 14.44949488
   5.80671873  3.57952518  3.47662625
   5.83939202  4.12208327 10.79653926
   8.24509556  3.37048984  5.37306953
   8.16329638  3.43786236 12.55243755
   6.15272199  6.59846617  9.01978823
   8.52731134  5.87547533  7.14392218
   7.97819844  6.39960058 15.23975363
   5.87791648  8.45680690  3.45466022
   5.74214556  8.99611623 10.84902828
   8.34348971  8.26946250  5.30157739
   8.19313339  8.34149885 12.75636567
   9.41079619  3.76925538 15.24611659
   5.28512633  2.09253991 15.20777789
   5.59957943  4.95606883 16.33803343
   0.68906072  0.15158089  2.41804840
   0.78567146  0.28331162 10.26951439
   2.92914532  2.34931443  6.28507608
   2.93580683  1.81759797 12.93134982
   1.49618168  2.62136883  2.51759706
   1.51342659  2.69828669  9.71898828
   4.06630766  4.77389038  6.27283324
   3.49087243  4.24897809 13.94276259
   4.52440520  3.01354692  4.30959155
   4.36127768  3.65677542 11.25752197
   2.16173169  4.24702124  4.55124807
   1.92441823  3.96435362 12.03243044
   2.59656749  0.68791265  8.34403531
   1.47000541  0.69199259 14.93200107
   0.12807350  1.41328918  7.87154726
   8.73273525  2.24606810 15.42508157
   0.48642155  5.07361797  2.56712365
   0.68239356  5.13945011 10.10047197
   2.99592198  7.23510859  6.28094203
   3.70740789  6.70143430 13.24492252
   1.60715165  7.43449102  2.49554084
   1.39514438  7.58720682  9.65202096
   4.10123510  9.67208048  6.28252481
   3.66101459  9.19988292 13.85277406
   4.63566311  7.89038302  4.34491112
   4.27747370  8.48321215 11.32739995
   2.26702550  9.11407239  4.49901981
   1.81575415  8.41380131 12.17331725
   2.69151449  5.62938146  8.39387723
   0.27147705  6.26215607  7.65740281
   8.99474851  5.24279720 15.91786478
   5.42859224  9.62889366  2.44542809
   5.59987127  0.78540895 10.34024092
   7.95690584  1.90265322  6.00586241
   7.64697381  1.95426820 13.02553144
   6.33020465  2.31103533  2.53358926
   6.41125011  3.16724018  9.60721833
   8.55761218  4.33847967  6.64003284
   8.98324476  4.17454299 13.72579112
   9.49344800  3.21236398  4.35201018
   9.21417014  3.18482098 11.40913889
   6.97112063  3.95283164  4.55475566
   6.87113611  4.24574727 12.05249649
   7.38561409  0.95345375  8.42687629
   6.50281524  0.95453556 15.24596900
   4.94423299  1.81539030  7.91366344
   3.83405696  1.45022912 15.50986635
   5.39187964  4.76835912  2.47371210
   5.71995940  5.64558773 10.25988163
   8.04192220  6.78240054  5.88734295
   8.16619941  7.00081011 13.71256619
   6.37031120  7.17391562  2.51569403
   6.31021827  8.09821290  9.62411390
   8.65981431  9.20798668  6.59356240
   8.64248774  9.53281418 13.90457641
   9.59077183  8.13618963  4.28108569
   9.11863673  8.07752327 11.38298845
   7.07350323  8.86620320  4.48647991
   6.74727577  8.83371593 12.16369972
   7.55531834  6.06459417  8.42569670
   6.55165134  5.63940291 15.20697526
   5.06043722  6.64360761  7.82687232
   4.17493130  5.70552874 15.94363922
   5.48641085  3.33801952 16.20238154
   5.27474259  2.59829740 13.64136409
   8.07343212  7.58120179 16.36271707
   1.18394307  3.56535412 15.77365898
   1.73992814  6.27568713 14.76049850
   6.31211295  5.03202892 17.85465428
   3.86741352  6.50383635 18.52257861
   0.99676949  1.09538308  2.51430055
   1.93780809  2.90544392  1.70087768
   0.92649540  5.96792467  2.56806614
   2.03831052  7.68318292  1.66148755
   5.76373692  0.82128296  2.53251112
   6.70643616  2.57655665  1.67840749
   5.76637091  5.69054207  2.53888369
   6.75991990  7.42663661  1.66255421
   5.99478771  2.20944203 13.10011931
   0.78980939  0.13314132 14.50555310
   7.48528825  8.34885757 16.27725242
   1.45426385  2.62616508 15.81638474
   1.19026947  5.96767979 15.50335884
   7.28465777  5.16008293 17.93734790
   4.69338827  6.03231445 18.62935378
   3.80622542  6.52430994 17.55313864
 


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


 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   426160. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12094. 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         1356
 Maximum index for augmentation-charges         1361 (set IRDMAX)


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


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



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



 eigenvalue-minimisations  :  2892
 total energy-change (2. order) : 0.4233735E+04  (-0.2386540E+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  =     45903.28238358
  -Hartree energ DENC   =    -76008.53740704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.97467169
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01712527
  eigenvalues    EBANDS =     -1934.06181984
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4233.73487008 eV

  energy without entropy =     4233.71774480  energy(sigma->0) =     4233.72916165


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




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



 eigenvalue-minimisations  :  3348
 total energy-change (2. order) :-0.4661870E+04  (-0.4563570E+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  =     45903.28238358
  -Hartree energ DENC   =    -76008.53740704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.97467169
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01646093
  eigenvalues    EBANDS =     -6595.93098620
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -428.13496063 eV

  energy without entropy =     -428.15142156  energy(sigma->0) =     -428.14044761


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5146865E+03  (-0.5124436E+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  =     45903.28238358
  -Hartree energ DENC   =    -76008.53740704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.97467169
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02086906
  eigenvalues    EBANDS =     -7110.62184730
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -942.82141360 eV

  energy without entropy =     -942.84228266  energy(sigma->0) =     -942.82836995


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.1233995E+02  (-0.1229322E+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  =     45903.28238358
  -Hartree energ DENC   =    -76008.53740704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.97467169
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02009671
  eigenvalues    EBANDS =     -7122.96102908
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.16136773 eV

  energy without entropy =     -955.18146444  energy(sigma->0) =     -955.16806663


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




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



 eigenvalue-minimisations  :  3201
 total energy-change (2. order) :-0.4074098E+00  (-0.4068655E+00)
 number of electron     559.9999844 magnetization 
 augmentation part       51.8986511 magnetization 

 Broyden mixing:
  rms(total) = 0.81240E+01    rms(broyden)= 0.81184E+01
  rms(prec ) = 0.84359E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45903.28238358
  -Hartree energ DENC   =    -76008.53740704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.97467169
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01983918
  eigenvalues    EBANDS =     -7123.36818132
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.56877751 eV

  energy without entropy =     -955.58861668  energy(sigma->0) =     -955.57539057


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) : 0.1081941E+03  (-0.4710580E+02)
 number of electron     559.9999873 magnetization 
 augmentation part       42.2519926 magnetization 

 Broyden mixing:
  rms(total) = 0.37643E+01    rms(broyden)= 0.37619E+01
  rms(prec ) = 0.37969E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1341
  1.1341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45903.28238358
  -Hartree energ DENC   =    -77313.19510990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.94505176
  PAW double counting   =     45895.03415728   -45498.40403771
  entropy T*S    EENTRO =         0.01159837
  eigenvalues    EBANDS =     -5770.76589728
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.37468291 eV

  energy without entropy =     -847.38628128  energy(sigma->0) =     -847.37854903


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




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



 eigenvalue-minimisations  :  3534
 total energy-change (2. order) : 0.4785553E+00  (-0.1440843E+01)
 number of electron     559.9999874 magnetization 
 augmentation part       41.5718269 magnetization 

 Broyden mixing:
  rms(total) = 0.14610E+01    rms(broyden)= 0.14608E+01
  rms(prec ) = 0.14889E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2774
  1.2774  1.2774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45903.28238358
  -Hartree energ DENC   =    -77519.53668468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1811.07152202
  PAW double counting   =     65532.16251652   -65135.20254759
  entropy T*S    EENTRO =         0.01159587
  eigenvalues    EBANDS =     -5575.40208436
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.89612765 eV

  energy without entropy =     -846.90772352  energy(sigma->0) =     -846.89999294


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




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



 eigenvalue-minimisations  :  3165
 total energy-change (2. order) : 0.3288687E+00  (-0.9663707E-01)
 number of electron     559.9999873 magnetization 
 augmentation part       41.7841474 magnetization 

 Broyden mixing:
  rms(total) = 0.59496E+00    rms(broyden)= 0.59494E+00
  rms(prec ) = 0.61210E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5596
  1.0869  1.0869  2.5048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45903.28238358
  -Hartree energ DENC   =    -77614.94052018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1815.03005162
  PAW double counting   =     75537.37042020   -75140.46434589
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5483.57401511
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.56725892 eV

  energy without entropy =     -846.57885479  energy(sigma->0) =     -846.57112421


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) : 0.4165549E-01  (-0.4104438E-01)
 number of electron     559.9999873 magnetization 
 augmentation part       41.7096529 magnetization 

 Broyden mixing:
  rms(total) = 0.85891E-01    rms(broyden)= 0.85846E-01
  rms(prec ) = 0.96008E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4970
  2.5184  1.0367  1.0367  1.3965

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45903.28238358
  -Hartree energ DENC   =    -77737.84745577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.94628577
  PAW double counting   =     83392.88127013   -82996.55182681
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5365.96502718
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.52560343 eV

  energy without entropy =     -846.53719930  energy(sigma->0) =     -846.52946872


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.7093279E-02  (-0.7184413E-02)
 number of electron     559.9999873 magnetization 
 augmentation part       41.6670193 magnetization 

 Broyden mixing:
  rms(total) = 0.59947E-01    rms(broyden)= 0.59919E-01
  rms(prec ) = 0.67820E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3821
  2.5510  1.6600  1.0268  1.0268  0.6457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45903.28238358
  -Hartree energ DENC   =    -77759.83790316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.47152829
  PAW double counting   =     82938.39436906   -82542.02997359
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5344.54186774
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.53269671 eV

  energy without entropy =     -846.54429258  energy(sigma->0) =     -846.53656200


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.7838431E-04  (-0.6640031E-03)
 number of electron     559.9999873 magnetization 
 augmentation part       41.6800430 magnetization 

 Broyden mixing:
  rms(total) = 0.34000E-01    rms(broyden)= 0.33996E-01
  rms(prec ) = 0.42468E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4672
  2.5083  2.2248  1.0289  1.0289  1.0061  1.0061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45903.28238358
  -Hartree energ DENC   =    -77770.24814775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.57973145
  PAW double counting   =     82726.86596066   -82330.42206882
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5334.31940107
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.53277510 eV

  energy without entropy =     -846.54437096  energy(sigma->0) =     -846.53664039


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) :-0.1314020E-02  (-0.6622758E-03)
 number of electron     559.9999873 magnetization 
 augmentation part       41.6806515 magnetization 

 Broyden mixing:
  rms(total) = 0.11677E-01    rms(broyden)= 0.11665E-01
  rms(prec ) = 0.20628E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4977
  2.9366  2.5215  1.1423  1.1423  0.8928  0.9243  0.9243

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45903.28238358
  -Hartree energ DENC   =    -77786.43927996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.71945259
  PAW double counting   =     82410.85967218   -82014.35143558
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5318.33364880
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.53408912 eV

  energy without entropy =     -846.54568498  energy(sigma->0) =     -846.53795441


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




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



 eigenvalue-minimisations  :  3210
 total energy-change (2. order) :-0.3334940E-02  (-0.4219474E-03)
 number of electron     559.9999873 magnetization 
 augmentation part       41.6855236 magnetization 

 Broyden mixing:
  rms(total) = 0.13201E-01    rms(broyden)= 0.13195E-01
  rms(prec ) = 0.17306E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4996
  3.0948  2.5450  1.1490  1.1490  1.1417  1.1417  0.8878  0.8878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45903.28238358
  -Hartree energ DENC   =    -77798.78331849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.79196253
  PAW double counting   =     82305.20447195   -81908.64750436
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5306.11418613
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.53742406 eV

  energy without entropy =     -846.54901992  energy(sigma->0) =     -846.54128935


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




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



 eigenvalue-minimisations  :  3093
 total energy-change (2. order) :-0.4017283E-02  (-0.2845703E-03)
 number of electron     559.9999873 magnetization 
 augmentation part       41.6852931 magnetization 

 Broyden mixing:
  rms(total) = 0.92029E-02    rms(broyden)= 0.91946E-02
  rms(prec ) = 0.12052E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5862
  3.4565  2.4680  2.1056  1.1425  1.1425  0.8957  1.0333  1.0157  1.0157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45903.28238358
  -Hartree energ DENC   =    -77805.93992940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.81670447
  PAW double counting   =     82354.03629204   -81957.47754632
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5298.98811257
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.54144134 eV

  energy without entropy =     -846.55303721  energy(sigma->0) =     -846.54530663


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




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



 eigenvalue-minimisations  :  3084
 total energy-change (2. order) :-0.4556880E-02  (-0.1135301E-03)
 number of electron     559.9999873 magnetization 
 augmentation part       41.6831705 magnetization 

 Broyden mixing:
  rms(total) = 0.35037E-02    rms(broyden)= 0.34976E-02
  rms(prec ) = 0.53883E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7006
  4.7129  2.7624  2.4915  1.0802  1.0802  1.0814  1.0814  0.9149  0.9149  0.8858

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45903.28238358
  -Hartree energ DENC   =    -77814.13294849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.85287177
  PAW double counting   =     82444.33317364   -82047.78155616
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5290.82868943
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.54599822 eV

  energy without entropy =     -846.55759409  energy(sigma->0) =     -846.54986351


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) :-0.2273670E-02  (-0.4162734E-04)
 number of electron     559.9999873 magnetization 
 augmentation part       41.6820993 magnetization 

 Broyden mixing:
  rms(total) = 0.36321E-02    rms(broyden)= 0.36308E-02
  rms(prec ) = 0.43114E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7179
  5.3165  2.8270  2.4718  1.0332  1.0332  1.2322  1.0329  1.0329  1.1110  0.8759
  0.9301

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45903.28238358
  -Hartree energ DENC   =    -77818.34666522
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.85690479
  PAW double counting   =     82465.82247537   -82069.27484523
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5286.61729204
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.54827189 eV

  energy without entropy =     -846.55986776  energy(sigma->0) =     -846.55213718


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) :-0.1061672E-02  (-0.2166953E-04)
 number of electron     559.9999873 magnetization 
 augmentation part       41.6822394 magnetization 

 Broyden mixing:
  rms(total) = 0.24775E-02    rms(broyden)= 0.24756E-02
  rms(prec ) = 0.29376E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7152
  5.6097  2.8237  2.4509  1.3566  1.2613  1.2613  1.0512  1.0512  0.8650  0.8650
  0.9934  0.9934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45903.28238358
  -Hartree energ DENC   =    -77819.58259301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.85200747
  PAW double counting   =     82449.98800619   -82053.44119446
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5285.37671020
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.54933356 eV

  energy without entropy =     -846.56092943  energy(sigma->0) =     -846.55319885


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




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



 eigenvalue-minimisations  :  2481
 total energy-change (2. order) :-0.6616618E-03  (-0.2918950E-05)
 number of electron     559.9999873 magnetization 
 augmentation part       41.6824688 magnetization 

 Broyden mixing:
  rms(total) = 0.13355E-02    rms(broyden)= 0.13352E-02
  rms(prec ) = 0.17072E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8569
  6.7911  3.1536  2.5241  2.4753  0.9713  0.9713  1.1937  1.1937  1.0514  1.0514
  0.8720  0.9453  0.9453

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45903.28238358
  -Hartree energ DENC   =    -77820.23227209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.84907859
  PAW double counting   =     82439.38140904   -82042.83515603
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5284.72420518
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.54999523 eV

  energy without entropy =     -846.56159109  energy(sigma->0) =     -846.55386051


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




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



 eigenvalue-minimisations  :  2679
 total energy-change (2. order) :-0.5397923E-03  (-0.3953006E-05)
 number of electron     559.9999873 magnetization 
 augmentation part       41.6827876 magnetization 

 Broyden mixing:
  rms(total) = 0.67301E-03    rms(broyden)= 0.67219E-03
  rms(prec ) = 0.82982E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8478
  7.0717  3.3909  2.5807  2.4953  0.9864  0.9864  1.1997  1.1997  1.0218  1.0218
  0.8729  0.8729  1.0845  1.0845

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45903.28238358
  -Hartree energ DENC   =    -77820.96414806
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.84687540
  PAW double counting   =     82433.59042099   -82037.04498933
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5283.98984445
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.55053502 eV

  energy without entropy =     -846.56213088  energy(sigma->0) =     -846.55440031


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




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



 eigenvalue-minimisations  :  2607
 total energy-change (2. order) :-0.9837887E-04  (-0.2882952E-05)
 number of electron     559.9999873 magnetization 
 augmentation part       41.6825442 magnetization 

 Broyden mixing:
  rms(total) = 0.64188E-03    rms(broyden)= 0.64088E-03
  rms(prec ) = 0.72217E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8174
  7.3382  3.5416  2.8112  2.4747  1.2590  1.2590  0.9799  0.9799  1.2357  1.0183
  1.0183  0.9199  0.9199  0.8177  0.6881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45903.28238358
  -Hartree energ DENC   =    -77821.10650559
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.84903501
  PAW double counting   =     82434.65844818   -82038.11304391
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5283.84971753
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.55063340 eV

  energy without entropy =     -846.56222926  energy(sigma->0) =     -846.55449869


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




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



 eigenvalue-minimisations  :  2004
 total energy-change (2. order) :-0.4368849E-04  (-0.3318101E-06)
 number of electron     559.9999873 magnetization 
 augmentation part       41.6826567 magnetization 

 Broyden mixing:
  rms(total) = 0.56141E-03    rms(broyden)= 0.56137E-03
  rms(prec ) = 0.60922E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8351
  7.4737  3.8066  2.8344  2.4524  1.7946  1.2097  1.2097  0.9653  0.9653  1.0577
  1.0577  0.8589  0.8762  0.8762  0.9617  0.9617

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45903.28238358
  -Hartree energ DENC   =    -77821.17089309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.84927292
  PAW double counting   =     82434.14123786   -82037.59473105
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5283.78671417
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.55067709 eV

  energy without entropy =     -846.56227295  energy(sigma->0) =     -846.55454237


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




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



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.2233110E-04  (-0.2281121E-06)
 number of electron     559.9999873 magnetization 
 augmentation part       41.6827011 magnetization 

 Broyden mixing:
  rms(total) = 0.25516E-03    rms(broyden)= 0.25505E-03
  rms(prec ) = 0.28738E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8913
  7.7304  4.5972  2.9214  2.4907  2.2231  0.9815  0.9815  1.2025  1.2025  0.9853
  0.9853  0.8514  0.8514  1.0392  1.0392  1.0348  1.0348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45903.28238358
  -Hartree energ DENC   =    -77821.21935885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.84973677
  PAW double counting   =     82436.36267877   -82039.81553724
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5283.73936932
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.55069942 eV

  energy without entropy =     -846.56229528  energy(sigma->0) =     -846.55456471


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




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



 eigenvalue-minimisations  :  2004
 total energy-change (2. order) :-0.7946430E-05  (-0.1625085E-06)
 number of electron     559.9999873 magnetization 
 augmentation part       41.6827011 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45903.28238358
  -Hartree energ DENC   =    -77821.27144866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.85049133
  PAW double counting   =     82436.84597407   -82040.29868927
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5283.68818527
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.55070736 eV

  energy without entropy =     -846.56230323  energy(sigma->0) =     -846.55457265


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




 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 -90.3233       2 -90.3098       3 -90.2564       4 -89.9533       5 -90.0974
       6 -90.2260       7 -90.4365       8 -90.2071       9 -90.2545      10 -90.4002
      11 -89.9256      12 -90.4627      13 -90.2135      14 -90.3720      15 -90.4688
      16 -90.2913      17 -91.2260      18 -89.9662      19 -90.4131      20 -90.1975
      21 -90.4917      22 -90.2592      23 -90.1854      24 -90.6641      25 -89.9452
      26 -90.5964      27 -90.1915      28 -91.2374      29 -90.8444      30 -90.5953
      31 -90.7465      32 -75.4381      33 -76.3296      34 -76.1593      35 -76.0373
      36 -76.4515      37 -76.1429      38 -76.1524      39 -75.9410      40 -76.0625
      41 -76.2685      42 -76.0722      43 -75.7546      44 -76.2083      45 -76.3360
      46 -76.2092      47 -76.7595      48 -75.4665      49 -76.0092      50 -76.1122
      51 -76.1577      52 -76.4192      53 -76.2417      54 -76.1671      55 -76.2330
      56 -76.0505      57 -76.3493      58 -76.0519      59 -76.3896      60 -76.1389
      61 -76.0906      62 -76.5723      63 -75.4662      64 -76.5206      65 -76.1408
      66 -76.9449      67 -76.5022      68 -76.4482      69 -76.1268      70 -76.6396
      71 -76.0739      72 -76.4033      73 -76.0581      74 -76.5696      75 -76.2854
      76 -76.8048      77 -76.3013      78 -76.3749      79 -75.4907      80 -76.1299
      81 -76.0972      82 -76.5716      83 -76.4845      84 -76.2627      85 -76.1688
      86 -76.9729      87 -76.0498      88 -76.5699      89 -76.0403      90 -76.5187
      91 -76.1952      92 -76.3578      93 -76.2034      94 -76.4512      95 -76.5507
      96 -76.5173      97 -76.3718      98 -76.4026      99 -76.0820     100 -76.3147
     101 -74.7282     102 -38.9256     103 -40.6593     104 -38.9613     105 -40.6129
     106 -38.9382     107 -40.7048     108 -38.9658     109 -40.6843     110 -40.4930
     111 -40.3345     112 -40.6379     113 -40.2834     114 -40.1379     115 -40.4513
     116 -39.0109     117 -38.7869
 
 
 
 E-fermi :  -1.2857     XC(G=0):  -6.1440     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4593      2.00000
      2     -21.8854      2.00000
      3     -21.8818      2.00000
      4     -21.7706      2.00000
      5     -21.6539      2.00000
      6     -21.6275      2.00000
      7     -21.5853      2.00000
      8     -21.4938      2.00000
      9     -21.4701      2.00000
     10     -21.4205      2.00000
     11     -21.3911      2.00000
     12     -21.3695      2.00000
     13     -21.3051      2.00000
     14     -21.2258      2.00000
     15     -21.1432      2.00000
     16     -21.1097      2.00000
     17     -21.1036      2.00000
     18     -21.0967      2.00000
     19     -21.0373      2.00000
     20     -21.0266      2.00000
     21     -20.9699      2.00000
     22     -20.9073      2.00000
     23     -20.8843      2.00000
     24     -20.7880      2.00000
     25     -20.7781      2.00000
     26     -20.7120      2.00000
     27     -20.6565      2.00000
     28     -20.5947      2.00000
     29     -20.5579      2.00000
     30     -20.5267      2.00000
     31     -20.4343      2.00000
     32     -20.4286      2.00000
     33     -20.4122      2.00000
     34     -20.3731      2.00000
     35     -20.3411      2.00000
     36     -20.3323      2.00000
     37     -20.3126      2.00000
     38     -20.2638      2.00000
     39     -20.2303      2.00000
     40     -20.1775      2.00000
     41     -20.1531      2.00000
     42     -20.1402      2.00000
     43     -20.1342      2.00000
     44     -20.0917      2.00000
     45     -20.0751      2.00000
     46     -20.0258      2.00000
     47     -20.0113      2.00000
     48     -19.9925      2.00000
     49     -19.9751      2.00000
     50     -19.9696      2.00000
     51     -19.9548      2.00000
     52     -19.9232      2.00000
     53     -19.8999      2.00000
     54     -19.8741      2.00000
     55     -19.8660      2.00000
     56     -19.8229      2.00000
     57     -19.8164      2.00000
     58     -19.7884      2.00000
     59     -19.7800      2.00000
     60     -19.7596      2.00000
     61     -19.7457      2.00000
     62     -19.7022      2.00000
     63     -19.6964      2.00000
     64     -19.6838      2.00000
     65     -19.6627      2.00000
     66     -19.6533      2.00000
     67     -19.5767      2.00000
     68     -19.5716      2.00000
     69     -19.5456      2.00000
     70     -19.5106      2.00000
     71     -11.7375      2.00000
     72     -11.3207      2.00000
     73     -11.1992      2.00000
     74     -11.0325      2.00000
     75     -10.9554      2.00000
     76     -10.9355      2.00000
     77     -10.9058      2.00000
     78     -10.7960      2.00000
     79     -10.7769      2.00000
     80     -10.7600      2.00000
     81     -10.5206      2.00000
     82     -10.1383      2.00000
     83     -10.0091      2.00000
     84     -10.0000      2.00000
     85      -9.9744      2.00000
     86      -9.9709      2.00000
     87      -9.9531      2.00000
     88      -9.8975      2.00000
     89      -9.8789      2.00000
     90      -9.7541      2.00000
     91      -9.6607      2.00000
     92      -9.5281      2.00000
     93      -9.1981      2.00000
     94      -9.1050      2.00000
     95      -8.9658      2.00000
     96      -8.9355      2.00000
     97      -8.8812      2.00000
     98      -8.8406      2.00000
     99      -8.7841      2.00000
    100      -8.7502      2.00000
    101      -8.7211      2.00000
    102      -8.6619      2.00000
    103      -8.6005      2.00000
    104      -8.5458      2.00000
    105      -8.4716      2.00000
    106      -8.3920      2.00000
    107      -8.3738      2.00000
    108      -8.2932      2.00000
    109      -8.2084      2.00000
    110      -8.1339      2.00000
    111      -8.1270      2.00000
    112      -8.0604      2.00000
    113      -8.0305      2.00000
    114      -8.0225      2.00000
    115      -7.9971      2.00000
    116      -7.9723      2.00000
    117      -7.9615      2.00000
    118      -7.9305      2.00000
    119      -7.9095      2.00000
    120      -7.8908      2.00000
    121      -7.8786      2.00000
    122      -7.8553      2.00000
    123      -7.8285      2.00000
    124      -7.8020      2.00000
    125      -7.7520      2.00000
    126      -7.7077      2.00000
    127      -7.6980      2.00000
    128      -7.6589      2.00000
    129      -7.6204      2.00000
    130      -7.5761      2.00000
    131      -7.5593      2.00000
    132      -7.5299      2.00000
    133      -7.4897      2.00000
    134      -7.4835      2.00000
    135      -7.4284      2.00000
    136      -7.3897      2.00000
    137      -7.2835      2.00000
    138      -7.2628      2.00000
    139      -7.2270      2.00000
    140      -7.1403      2.00000
    141      -6.9592      2.00000
    142      -6.6533      2.00000
    143      -6.2925      2.00000
    144      -6.0191      2.00000
    145      -5.9481      2.00000
    146      -5.8278      2.00000
    147      -5.7537      2.00000
    148      -5.7516      2.00000
    149      -5.7111      2.00000
    150      -5.6703      2.00000
    151      -5.6428      2.00000
    152      -5.6264      2.00000
    153      -5.5771      2.00000
    154      -5.5383      2.00000
    155      -5.5164      2.00000
    156      -5.4890      2.00000
    157      -5.4709      2.00000
    158      -5.4579      2.00000
    159      -5.4135      2.00000
    160      -5.3984      2.00000
    161      -5.3895      2.00000
    162      -5.3723      2.00000
    163      -5.3615      2.00000
    164      -5.3293      2.00000
    165      -5.2563      2.00000
    166      -5.2520      2.00000
    167      -5.2190      2.00000
    168      -5.2002      2.00000
    169      -5.1154      2.00000
    170      -5.0775      2.00000
    171      -5.0664      2.00000
    172      -5.0521      2.00000
    173      -5.0416      2.00000
    174      -5.0184      2.00000
    175      -4.9966      2.00000
    176      -4.9478      2.00000
    177      -4.9309      2.00000
    178      -4.9165      2.00000
    179      -4.8854      2.00000
    180      -4.8696      2.00000
    181      -4.8432      2.00000
    182      -4.8326      2.00000
    183      -4.8111      2.00000
    184      -4.7813      2.00000
    185      -4.7559      2.00000
    186      -4.7483      2.00000
    187      -4.7195      2.00000
    188      -4.7135      2.00000
    189      -4.6972      2.00000
    190      -4.6590      2.00000
    191      -4.6513      2.00000
    192      -4.6265      2.00000
    193      -4.6051      2.00000
    194      -4.5962      2.00000
    195      -4.5504      2.00000
    196      -4.5190      2.00000
    197      -4.5114      2.00000
    198      -4.4725      2.00000
    199      -4.4575      2.00000
    200      -4.4399      2.00000
    201      -4.4139      2.00000
    202      -4.3911      2.00000
    203      -4.3609      2.00000
    204      -4.3449      2.00000
    205      -4.3315      2.00000
    206      -4.3064      2.00000
    207      -4.2943      2.00000
    208      -4.2541      2.00000
    209      -4.2525      2.00000
    210      -4.2257      2.00000
    211      -4.1811      2.00000
    212      -4.1522      2.00000
    213      -4.1378      2.00000
    214      -4.1219      2.00000
    215      -4.0905      2.00000
    216      -4.0450      2.00000
    217      -4.0368      2.00000
    218      -3.9879      2.00000
    219      -3.9638      2.00000
    220      -3.9374      2.00000
    221      -3.9181      2.00000
    222      -3.9133      2.00000
    223      -3.8697      2.00000
    224      -3.8540      2.00000
    225      -3.8478      2.00000
    226      -3.8399      2.00000
    227      -3.8138      2.00000
    228      -3.7956      2.00000
    229      -3.7572      2.00000
    230      -3.7456      2.00000
    231      -3.7176      2.00000
    232      -3.7089      2.00000
    233      -3.6783      2.00000
    234      -3.6536      2.00000
    235      -3.6177      2.00000
    236      -3.6091      2.00000
    237      -3.5827      2.00000
    238      -3.5617      2.00000
    239      -3.5535      2.00000
    240      -3.5063      2.00000
    241      -3.4907      2.00000
    242      -3.4825      2.00000
    243      -3.4359      2.00000
    244      -3.4210      2.00000
    245      -3.4120      2.00000
    246      -3.3989      2.00000
    247      -3.3685      2.00000
    248      -3.3381      2.00000
    249      -3.3157      2.00000
    250      -3.2969      2.00000
    251      -3.2671      2.00000
    252      -3.2518      2.00000
    253      -3.2399      2.00000
    254      -3.2066      2.00000
    255      -3.1949      2.00000
    256      -3.1740      2.00000
    257      -3.1574      2.00000
    258      -3.1287      2.00000
    259      -3.1067      2.00000
    260      -3.0879      2.00000
    261      -3.0725      2.00000
    262      -3.0637      2.00000
    263      -3.0410      2.00000
    264      -3.0136      2.00000
    265      -2.9894      2.00000
    266      -2.9753      2.00000
    267      -2.9563      2.00000
    268      -2.9230      2.00000
    269      -2.8781      2.00000
    270      -2.8527      2.00000
    271      -2.8200      2.00000
    272      -2.7549      2.00000
    273      -2.7110      2.00000
    274      -2.6990      2.00000
    275      -2.6683      2.00000
    276      -2.5595      2.00000
    277      -2.5031      2.00000
    278      -2.4954      2.00000
    279      -2.4251      2.00000
    280      -1.4541      2.00020
    281       2.4891     -0.00000
    282       3.1318     -0.00000
    283       3.5968     -0.00000
    284       3.8522     -0.00000
    285       4.3259      0.00000
    286       4.4706      0.00000
    287       4.5035      0.00000
    288       4.5372      0.00000
    289       4.5807      0.00000
    290       4.8019      0.00000
    291       4.8241      0.00000
    292       4.9411      0.00000
    293       5.1545      0.00000
    294       5.1864      0.00000
    295       5.2292      0.00000
    296       5.2849      0.00000
    297       5.3133      0.00000
    298       5.3812      0.00000
    299       5.4338      0.00000
    300       5.4855      0.00000
    301       5.5963      0.00000
    302       5.6078      0.00000
    303       5.7078      0.00000
    304       5.7332      0.00000
    305       5.8385      0.00000
    306       5.8782      0.00000
    307       5.9232      0.00000
    308       6.0045      0.00000
    309       6.0493      0.00000
    310       6.0992      0.00000
    311       6.1934      0.00000
    312       6.2207      0.00000
    313       6.2303      0.00000
    314       6.2358      0.00000
    315       6.3126      0.00000
    316       6.3499      0.00000
    317       6.3562      0.00000
    318       6.4049      0.00000
    319       6.4124      0.00000
    320       6.4539      0.00000
    321       6.5277      0.00000
    322       6.5503      0.00000
    323       6.5818      0.00000
    324       6.5983      0.00000
    325       6.6149      0.00000
    326       6.6439      0.00000
    327       6.6526      0.00000
    328       6.7489      0.00000
    329       6.7608      0.00000
    330       6.7813      0.00000
    331       6.8013      0.00000
    332       6.8270      0.00000
    333       6.8554      0.00000
    334       6.8749      0.00000
    335       6.9073      0.00000
    336       6.9277      0.00000
    337       6.9428      0.00000
    338       6.9948      0.00000
    339       7.0509      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4422      2.00000
      2     -21.9586      2.00000
      3     -21.8161      2.00000
      4     -21.7380      2.00000
      5     -21.7128      2.00000
      6     -21.6125      2.00000
      7     -21.5583      2.00000
      8     -21.5181      2.00000
      9     -21.4405      2.00000
     10     -21.3918      2.00000
     11     -21.3485      2.00000
     12     -21.3267      2.00000
     13     -21.3043      2.00000
     14     -21.2916      2.00000
     15     -21.2650      2.00000
     16     -21.2441      2.00000
     17     -21.2109      2.00000
     18     -21.1848      2.00000
     19     -20.9847      2.00000
     20     -20.9608      2.00000
     21     -20.8741      2.00000
     22     -20.8291      2.00000
     23     -20.7911      2.00000
     24     -20.7843      2.00000
     25     -20.7083      2.00000
     26     -20.6900      2.00000
     27     -20.6653      2.00000
     28     -20.6208      2.00000
     29     -20.6035      2.00000
     30     -20.5190      2.00000
     31     -20.4873      2.00000
     32     -20.4297      2.00000
     33     -20.3940      2.00000
     34     -20.3410      2.00000
     35     -20.3315      2.00000
     36     -20.3055      2.00000
     37     -20.2654      2.00000
     38     -20.2415      2.00000
     39     -20.2235      2.00000
     40     -20.2062      2.00000
     41     -20.1854      2.00000
     42     -20.1481      2.00000
     43     -20.1036      2.00000
     44     -20.0840      2.00000
     45     -20.0486      2.00000
     46     -20.0312      2.00000
     47     -20.0231      2.00000
     48     -20.0021      2.00000
     49     -19.9851      2.00000
     50     -19.9685      2.00000
     51     -19.9460      2.00000
     52     -19.9295      2.00000
     53     -19.9108      2.00000
     54     -19.8882      2.00000
     55     -19.8668      2.00000
     56     -19.8345      2.00000
     57     -19.8262      2.00000
     58     -19.7805      2.00000
     59     -19.7668      2.00000
     60     -19.7594      2.00000
     61     -19.7548      2.00000
     62     -19.7412      2.00000
     63     -19.7317      2.00000
     64     -19.7027      2.00000
     65     -19.6680      2.00000
     66     -19.6496      2.00000
     67     -19.5750      2.00000
     68     -19.5646      2.00000
     69     -19.5449      2.00000
     70     -19.5102      2.00000
     71     -11.5248      2.00000
     72     -11.4039      2.00000
     73     -11.2475      2.00000
     74     -11.1150      2.00000
     75     -11.0047      2.00000
     76     -10.9563      2.00000
     77     -10.7149      2.00000
     78     -10.6733      2.00000
     79     -10.6177      2.00000
     80     -10.5929      2.00000
     81     -10.5818      2.00000
     82     -10.5279      2.00000
     83     -10.4335      2.00000
     84     -10.3773      2.00000
     85     -10.0715      2.00000
     86      -9.9593      2.00000
     87      -9.8923      2.00000
     88      -9.8017      2.00000
     89      -9.6348      2.00000
     90      -9.3407      2.00000
     91      -9.2874      2.00000
     92      -9.2321      2.00000
     93      -9.2006      2.00000
     94      -9.1936      2.00000
     95      -9.1740      2.00000
     96      -9.1241      2.00000
     97      -9.0937      2.00000
     98      -8.9677      2.00000
     99      -8.7919      2.00000
    100      -8.7501      2.00000
    101      -8.7169      2.00000
    102      -8.6828      2.00000
    103      -8.6480      2.00000
    104      -8.5552      2.00000
    105      -8.4955      2.00000
    106      -8.3834      2.00000
    107      -8.2976      2.00000
    108      -8.2675      2.00000
    109      -8.1880      2.00000
    110      -8.1420      2.00000
    111      -8.0969      2.00000
    112      -8.0406      2.00000
    113      -8.0308      2.00000
    114      -8.0172      2.00000
    115      -8.0038      2.00000
    116      -7.9734      2.00000
    117      -7.9432      2.00000
    118      -7.9275      2.00000
    119      -7.8872      2.00000
    120      -7.8661      2.00000
    121      -7.8457      2.00000
    122      -7.8191      2.00000
    123      -7.7913      2.00000
    124      -7.7572      2.00000
    125      -7.7558      2.00000
    126      -7.7256      2.00000
    127      -7.7139      2.00000
    128      -7.6782      2.00000
    129      -7.6523      2.00000
    130      -7.6002      2.00000
    131      -7.5771      2.00000
    132      -7.5684      2.00000
    133      -7.5195      2.00000
    134      -7.4703      2.00000
    135      -7.4388      2.00000
    136      -7.4243      2.00000
    137      -7.3384      2.00000
    138      -7.2676      2.00000
    139      -7.2023      2.00000
    140      -7.1017      2.00000
    141      -6.9452      2.00000
    142      -6.6963      2.00000
    143      -6.2183      2.00000
    144      -6.0479      2.00000
    145      -5.9473      2.00000
    146      -5.8384      2.00000
    147      -5.7840      2.00000
    148      -5.7255      2.00000
    149      -5.7052      2.00000
    150      -5.6910      2.00000
    151      -5.6680      2.00000
    152      -5.6294      2.00000
    153      -5.5857      2.00000
    154      -5.5463      2.00000
    155      -5.5304      2.00000
    156      -5.4748      2.00000
    157      -5.4427      2.00000
    158      -5.3975      2.00000
    159      -5.3669      2.00000
    160      -5.3628      2.00000
    161      -5.3425      2.00000
    162      -5.3233      2.00000
    163      -5.2987      2.00000
    164      -5.2620      2.00000
    165      -5.2583      2.00000
    166      -5.2324      2.00000
    167      -5.1993      2.00000
    168      -5.1807      2.00000
    169      -5.1555      2.00000
    170      -5.1322      2.00000
    171      -5.1232      2.00000
    172      -5.0836      2.00000
    173      -5.0697      2.00000
    174      -5.0582      2.00000
    175      -5.0209      2.00000
    176      -5.0160      2.00000
    177      -4.9936      2.00000
    178      -4.9772      2.00000
    179      -4.9427      2.00000
    180      -4.8929      2.00000
    181      -4.8526      2.00000
    182      -4.8341      2.00000
    183      -4.8099      2.00000
    184      -4.7791      2.00000
    185      -4.7526      2.00000
    186      -4.7385      2.00000
    187      -4.6997      2.00000
    188      -4.6894      2.00000
    189      -4.6688      2.00000
    190      -4.6394      2.00000
    191      -4.6378      2.00000
    192      -4.5934      2.00000
    193      -4.5551      2.00000
    194      -4.5291      2.00000
    195      -4.5218      2.00000
    196      -4.5088      2.00000
    197      -4.4912      2.00000
    198      -4.4781      2.00000
    199      -4.4496      2.00000
    200      -4.4379      2.00000
    201      -4.4003      2.00000
    202      -4.3730      2.00000
    203      -4.3591      2.00000
    204      -4.3318      2.00000
    205      -4.3034      2.00000
    206      -4.2923      2.00000
    207      -4.2744      2.00000
    208      -4.2516      2.00000
    209      -4.2436      2.00000
    210      -4.2232      2.00000
    211      -4.1709      2.00000
    212      -4.1572      2.00000
    213      -4.1430      2.00000
    214      -4.1088      2.00000
    215      -4.0894      2.00000
    216      -4.0788      2.00000
    217      -4.0673      2.00000
    218      -4.0533      2.00000
    219      -3.9930      2.00000
    220      -3.9655      2.00000
    221      -3.9213      2.00000
    222      -3.8855      2.00000
    223      -3.8741      2.00000
    224      -3.8636      2.00000
    225      -3.8409      2.00000
    226      -3.8291      2.00000
    227      -3.8198      2.00000
    228      -3.8068      2.00000
    229      -3.7920      2.00000
    230      -3.7494      2.00000
    231      -3.7382      2.00000
    232      -3.7197      2.00000
    233      -3.6866      2.00000
    234      -3.6826      2.00000
    235      -3.6746      2.00000
    236      -3.6284      2.00000
    237      -3.6126      2.00000
    238      -3.5783      2.00000
    239      -3.5496      2.00000
    240      -3.5261      2.00000
    241      -3.5065      2.00000
    242      -3.4669      2.00000
    243      -3.4435      2.00000
    244      -3.3949      2.00000
    245      -3.3837      2.00000
    246      -3.3765      2.00000
    247      -3.3426      2.00000
    248      -3.3129      2.00000
    249      -3.3054      2.00000
    250      -3.2996      2.00000
    251      -3.2831      2.00000
    252      -3.2657      2.00000
    253      -3.2256      2.00000
    254      -3.2083      2.00000
    255      -3.1821      2.00000
    256      -3.1491      2.00000
    257      -3.1185      2.00000
    258      -3.1171      2.00000
    259      -3.0901      2.00000
    260      -3.0868      2.00000
    261      -3.0759      2.00000
    262      -3.0609      2.00000
    263      -3.0318      2.00000
    264      -3.0008      2.00000
    265      -2.9930      2.00000
    266      -2.9743      2.00000
    267      -2.9378      2.00000
    268      -2.9306      2.00000
    269      -2.8902      2.00000
    270      -2.8864      2.00000
    271      -2.8219      2.00000
    272      -2.7827      2.00000
    273      -2.7319      2.00000
    274      -2.6691      2.00000
    275      -2.6317      2.00000
    276      -2.5850      2.00000
    277      -2.5132      2.00000
    278      -2.5008      2.00000
    279      -2.4661      2.00000
    280      -1.4537      1.99935
    281       2.7769     -0.00000
    282       3.4912     -0.00000
    283       3.6491     -0.00000
    284       3.6835     -0.00000
    285       3.9413     -0.00000
    286       4.1589      0.00000
    287       4.2860      0.00000
    288       4.6823      0.00000
    289       4.7528      0.00000
    290       4.7606      0.00000
    291       4.7678      0.00000
    292       4.8323      0.00000
    293       4.9025      0.00000
    294       5.0782      0.00000
    295       5.1217      0.00000
    296       5.2793      0.00000
    297       5.3402      0.00000
    298       5.4354      0.00000
    299       5.5372      0.00000
    300       5.6089      0.00000
    301       5.6712      0.00000
    302       5.7251      0.00000
    303       5.7523      0.00000
    304       5.7834      0.00000
    305       5.8264      0.00000
    306       5.8919      0.00000
    307       5.9751      0.00000
    308       5.9897      0.00000
    309       6.0678      0.00000
    310       6.1114      0.00000
    311       6.1413      0.00000
    312       6.1704      0.00000
    313       6.2302      0.00000
    314       6.2989      0.00000
    315       6.3134      0.00000
    316       6.3686      0.00000
    317       6.3970      0.00000
    318       6.4397      0.00000
    319       6.4847      0.00000
    320       6.5302      0.00000
    321       6.5407      0.00000
    322       6.5874      0.00000
    323       6.6144      0.00000
    324       6.6200      0.00000
    325       6.6411      0.00000
    326       6.6781      0.00000
    327       6.7188      0.00000
    328       6.7475      0.00000
    329       6.7725      0.00000
    330       6.7936      0.00000
    331       6.8167      0.00000
    332       6.8389      0.00000
    333       6.8678      0.00000
    334       6.8719      0.00000
    335       6.8920      0.00000
    336       6.9289      0.00000
    337       6.9448      0.00000
    338       6.9661      0.00000
    339       6.9996      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.4463      2.00000
      2     -21.9078      2.00000
      3     -21.8454      2.00000
      4     -21.7651      2.00000
      5     -21.7372      2.00000
      6     -21.5815      2.00000
      7     -21.5556      2.00000
      8     -21.4991      2.00000
      9     -21.4498      2.00000
     10     -21.3859      2.00000
     11     -21.3717      2.00000
     12     -21.3382      2.00000
     13     -21.3050      2.00000
     14     -21.2968      2.00000
     15     -21.2670      2.00000
     16     -21.2289      2.00000
     17     -21.2046      2.00000
     18     -21.0890      2.00000
     19     -21.0371      2.00000
     20     -20.9800      2.00000
     21     -20.8935      2.00000
     22     -20.8736      2.00000
     23     -20.7997      2.00000
     24     -20.7702      2.00000
     25     -20.7125      2.00000
     26     -20.7085      2.00000
     27     -20.6514      2.00000
     28     -20.5885      2.00000
     29     -20.5806      2.00000
     30     -20.5485      2.00000
     31     -20.4920      2.00000
     32     -20.4347      2.00000
     33     -20.3898      2.00000
     34     -20.3662      2.00000
     35     -20.3431      2.00000
     36     -20.3052      2.00000
     37     -20.2485      2.00000
     38     -20.2362      2.00000
     39     -20.2206      2.00000
     40     -20.2142      2.00000
     41     -20.1780      2.00000
     42     -20.1441      2.00000
     43     -20.0945      2.00000
     44     -20.0607      2.00000
     45     -20.0582      2.00000
     46     -20.0250      2.00000
     47     -20.0156      2.00000
     48     -19.9813      2.00000
     49     -19.9718      2.00000
     50     -19.9611      2.00000
     51     -19.9221      2.00000
     52     -19.9062      2.00000
     53     -19.8968      2.00000
     54     -19.8790      2.00000
     55     -19.8593      2.00000
     56     -19.8541      2.00000
     57     -19.8390      2.00000
     58     -19.8025      2.00000
     59     -19.7959      2.00000
     60     -19.7815      2.00000
     61     -19.7803      2.00000
     62     -19.7617      2.00000
     63     -19.6908      2.00000
     64     -19.6678      2.00000
     65     -19.6487      2.00000
     66     -19.6273      2.00000
     67     -19.6182      2.00000
     68     -19.5904      2.00000
     69     -19.5654      2.00000
     70     -19.5065      2.00000
     71     -11.5624      2.00000
     72     -11.4574      2.00000
     73     -11.2467      2.00000
     74     -11.0716      2.00000
     75     -10.9234      2.00000
     76     -10.9100      2.00000
     77     -10.7700      2.00000
     78     -10.6819      2.00000
     79     -10.6183      2.00000
     80     -10.5424      2.00000
     81     -10.5284      2.00000
     82     -10.5188      2.00000
     83     -10.4914      2.00000
     84     -10.4690      2.00000
     85     -10.0004      2.00000
     86      -9.9469      2.00000
     87      -9.9189      2.00000
     88      -9.8883      2.00000
     89      -9.4423      2.00000
     90      -9.3672      2.00000
     91      -9.3415      2.00000
     92      -9.2819      2.00000
     93      -9.2357      2.00000
     94      -9.2151      2.00000
     95      -9.1373      2.00000
     96      -9.1256      2.00000
     97      -9.1084      2.00000
     98      -8.8951      2.00000
     99      -8.8436      2.00000
    100      -8.7258      2.00000
    101      -8.6074      2.00000
    102      -8.5686      2.00000
    103      -8.4887      2.00000
    104      -8.4679      2.00000
    105      -8.4288      2.00000
    106      -8.3988      2.00000
    107      -8.3882      2.00000
    108      -8.3684      2.00000
    109      -8.3397      2.00000
    110      -8.2906      2.00000
    111      -8.1809      2.00000
    112      -8.1665      2.00000
    113      -8.0880      2.00000
    114      -8.0378      2.00000
    115      -8.0158      2.00000
    116      -7.9794      2.00000
    117      -7.9407      2.00000
    118      -7.8846      2.00000
    119      -7.8624      2.00000
    120      -7.8453      2.00000
    121      -7.8302      2.00000
    122      -7.8049      2.00000
    123      -7.7808      2.00000
    124      -7.7634      2.00000
    125      -7.7471      2.00000
    126      -7.7316      2.00000
    127      -7.7024      2.00000
    128      -7.6649      2.00000
    129      -7.6329      2.00000
    130      -7.6200      2.00000
    131      -7.5929      2.00000
    132      -7.5530      2.00000
    133      -7.5233      2.00000
    134      -7.5045      2.00000
    135      -7.4017      2.00000
    136      -7.3842      2.00000
    137      -7.3611      2.00000
    138      -7.2637      2.00000
    139      -7.2087      2.00000
    140      -7.1578      2.00000
    141      -6.9662      2.00000
    142      -6.6462      2.00000
    143      -6.2421      2.00000
    144      -6.0394      2.00000
    145      -5.9575      2.00000
    146      -5.8804      2.00000
    147      -5.7670      2.00000
    148      -5.6843      2.00000
    149      -5.6619      2.00000
    150      -5.6165      2.00000
    151      -5.6101      2.00000
    152      -5.5846      2.00000
    153      -5.5584      2.00000
    154      -5.5497      2.00000
    155      -5.5258      2.00000
    156      -5.4906      2.00000
    157      -5.4658      2.00000
    158      -5.4294      2.00000
    159      -5.4111      2.00000
    160      -5.3934      2.00000
    161      -5.3738      2.00000
    162      -5.3360      2.00000
    163      -5.3105      2.00000
    164      -5.2632      2.00000
    165      -5.2235      2.00000
    166      -5.1948      2.00000
    167      -5.1853      2.00000
    168      -5.1648      2.00000
    169      -5.1497      2.00000
    170      -5.1193      2.00000
    171      -5.0966      2.00000
    172      -5.0819      2.00000
    173      -5.0522      2.00000
    174      -5.0276      2.00000
    175      -5.0147      2.00000
    176      -4.9763      2.00000
    177      -4.9518      2.00000
    178      -4.9386      2.00000
    179      -4.9147      2.00000
    180      -4.8769      2.00000
    181      -4.8528      2.00000
    182      -4.8220      2.00000
    183      -4.8169      2.00000
    184      -4.7904      2.00000
    185      -4.7773      2.00000
    186      -4.7645      2.00000
    187      -4.7384      2.00000
    188      -4.7043      2.00000
    189      -4.6954      2.00000
    190      -4.6603      2.00000
    191      -4.6526      2.00000
    192      -4.6153      2.00000
    193      -4.6054      2.00000
    194      -4.5830      2.00000
    195      -4.5601      2.00000
    196      -4.5299      2.00000
    197      -4.5015      2.00000
    198      -4.4766      2.00000
    199      -4.4574      2.00000
    200      -4.4201      2.00000
    201      -4.3926      2.00000
    202      -4.3699      2.00000
    203      -4.3461      2.00000
    204      -4.3232      2.00000
    205      -4.2959      2.00000
    206      -4.2775      2.00000
    207      -4.2483      2.00000
    208      -4.2242      2.00000
    209      -4.2166      2.00000
    210      -4.1662      2.00000
    211      -4.1508      2.00000
    212      -4.1395      2.00000
    213      -4.1338      2.00000
    214      -4.1121      2.00000
    215      -4.0857      2.00000
    216      -4.0621      2.00000
    217      -4.0381      2.00000
    218      -4.0256      2.00000
    219      -4.0116      2.00000
    220      -3.9939      2.00000
    221      -3.9890      2.00000
    222      -3.9453      2.00000
    223      -3.9394      2.00000
    224      -3.9149      2.00000
    225      -3.9067      2.00000
    226      -3.8568      2.00000
    227      -3.8162      2.00000
    228      -3.8052      2.00000
    229      -3.7393      2.00000
    230      -3.7262      2.00000
    231      -3.7141      2.00000
    232      -3.6949      2.00000
    233      -3.6926      2.00000
    234      -3.6662      2.00000
    235      -3.6196      2.00000
    236      -3.6036      2.00000
    237      -3.6006      2.00000
    238      -3.5868      2.00000
    239      -3.5144      2.00000
    240      -3.4927      2.00000
    241      -3.4829      2.00000
    242      -3.4442      2.00000
    243      -3.4404      2.00000
    244      -3.4228      2.00000
    245      -3.4143      2.00000
    246      -3.3517      2.00000
    247      -3.3465      2.00000
    248      -3.3190      2.00000
    249      -3.3012      2.00000
    250      -3.2918      2.00000
    251      -3.2720      2.00000
    252      -3.2506      2.00000
    253      -3.2383      2.00000
    254      -3.2299      2.00000
    255      -3.2101      2.00000
    256      -3.1813      2.00000
    257      -3.1581      2.00000
    258      -3.1438      2.00000
    259      -3.1215      2.00000
    260      -3.1053      2.00000
    261      -3.0825      2.00000
    262      -3.0532      2.00000
    263      -3.0253      2.00000
    264      -3.0032      2.00000
    265      -2.9833      2.00000
    266      -2.9601      2.00000
    267      -2.9305      2.00000
    268      -2.9236      2.00000
    269      -2.9079      2.00000
    270      -2.8842      2.00000
    271      -2.8770      2.00000
    272      -2.7637      2.00000
    273      -2.7042      2.00000
    274      -2.6880      2.00000
    275      -2.6224      2.00000
    276      -2.6120      2.00000
    277      -2.5286      2.00000
    278      -2.4802      2.00000
    279      -2.4474      2.00000
    280      -1.4543      2.00067
    281       2.9780     -0.00000
    282       3.1777     -0.00000
    283       3.6262     -0.00000
    284       3.6697     -0.00000
    285       4.0612      0.00000
    286       4.0806      0.00000
    287       4.2246      0.00000
    288       4.5835      0.00000
    289       4.7357      0.00000
    290       4.7802      0.00000
    291       4.8180      0.00000
    292       4.8311      0.00000
    293       5.0683      0.00000
    294       5.1547      0.00000
    295       5.2851      0.00000
    296       5.3127      0.00000
    297       5.3870      0.00000
    298       5.4741      0.00000
    299       5.4966      0.00000
    300       5.5658      0.00000
    301       5.6269      0.00000
    302       5.6452      0.00000
    303       5.6726      0.00000
    304       5.7485      0.00000
    305       5.8857      0.00000
    306       5.9109      0.00000
    307       5.9252      0.00000
    308       5.9572      0.00000
    309       6.0202      0.00000
    310       6.0457      0.00000
    311       6.1513      0.00000
    312       6.2109      0.00000
    313       6.2344      0.00000
    314       6.2894      0.00000
    315       6.3452      0.00000
    316       6.3743      0.00000
    317       6.4190      0.00000
    318       6.4507      0.00000
    319       6.4687      0.00000
    320       6.4903      0.00000
    321       6.5232      0.00000
    322       6.5358      0.00000
    323       6.5924      0.00000
    324       6.6158      0.00000
    325       6.6460      0.00000
    326       6.6613      0.00000
    327       6.7007      0.00000
    328       6.7231      0.00000
    329       6.7459      0.00000
    330       6.7899      0.00000
    331       6.8132      0.00000
    332       6.8271      0.00000
    333       6.8762      0.00000
    334       6.8899      0.00000
    335       6.9219      0.00000
    336       6.9444      0.00000
    337       6.9794      0.00000
    338       7.0340      0.00000
    339       7.0744      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.4303      2.00000
      2     -21.9326      2.00000
      3     -21.8345      2.00000
      4     -21.7374      2.00000
      5     -21.6769      2.00000
      6     -21.6537      2.00000
      7     -21.5715      2.00000
      8     -21.5061      2.00000
      9     -21.4828      2.00000
     10     -21.4445      2.00000
     11     -21.3957      2.00000
     12     -21.3657      2.00000
     13     -21.3068      2.00000
     14     -21.2805      2.00000
     15     -21.2254      2.00000
     16     -21.1862      2.00000
     17     -21.1397      2.00000
     18     -21.1025      2.00000
     19     -21.0835      2.00000
     20     -20.9742      2.00000
     21     -20.9417      2.00000
     22     -20.9127      2.00000
     23     -20.8116      2.00000
     24     -20.7599      2.00000
     25     -20.7222      2.00000
     26     -20.6828      2.00000
     27     -20.6394      2.00000
     28     -20.5566      2.00000
     29     -20.5127      2.00000
     30     -20.4899      2.00000
     31     -20.4646      2.00000
     32     -20.4296      2.00000
     33     -20.4000      2.00000
     34     -20.3909      2.00000
     35     -20.3254      2.00000
     36     -20.3111      2.00000
     37     -20.2623      2.00000
     38     -20.2172      2.00000
     39     -20.1938      2.00000
     40     -20.1448      2.00000
     41     -20.1198      2.00000
     42     -20.1143      2.00000
     43     -20.0995      2.00000
     44     -20.0860      2.00000
     45     -20.0760      2.00000
     46     -20.0641      2.00000
     47     -20.0426      2.00000
     48     -20.0108      2.00000
     49     -19.9867      2.00000
     50     -19.9596      2.00000
     51     -19.9534      2.00000
     52     -19.9123      2.00000
     53     -19.9056      2.00000
     54     -19.8848      2.00000
     55     -19.8622      2.00000
     56     -19.8498      2.00000
     57     -19.8403      2.00000
     58     -19.8111      2.00000
     59     -19.7962      2.00000
     60     -19.7774      2.00000
     61     -19.7635      2.00000
     62     -19.7505      2.00000
     63     -19.7452      2.00000
     64     -19.7290      2.00000
     65     -19.6344      2.00000
     66     -19.6190      2.00000
     67     -19.6114      2.00000
     68     -19.5888      2.00000
     69     -19.5662      2.00000
     70     -19.5052      2.00000
     71     -11.4253      2.00000
     72     -11.2351      2.00000
     73     -11.1699      2.00000
     74     -11.1286      2.00000
     75     -11.0883      2.00000
     76     -10.9177      2.00000
     77     -10.8751      2.00000
     78     -10.8414      2.00000
     79     -10.7785      2.00000
     80     -10.7215      2.00000
     81     -10.5202      2.00000
     82     -10.4398      2.00000
     83     -10.3479      2.00000
     84     -10.3063      2.00000
     85     -10.0258      2.00000
     86      -9.9983      2.00000
     87      -9.8677      2.00000
     88      -9.7473      2.00000
     89      -9.5445      2.00000
     90      -9.4789      2.00000
     91      -9.4301      2.00000
     92      -9.2911      2.00000
     93      -9.2778      2.00000
     94      -9.1356      2.00000
     95      -9.1022      2.00000
     96      -8.9905      2.00000
     97      -8.9217      2.00000
     98      -8.8187      2.00000
     99      -8.8049      2.00000
    100      -8.7802      2.00000
    101      -8.7256      2.00000
    102      -8.6812      2.00000
    103      -8.6589      2.00000
    104      -8.4985      2.00000
    105      -8.4468      2.00000
    106      -8.4247      2.00000
    107      -8.3638      2.00000
    108      -8.3523      2.00000
    109      -8.3226      2.00000
    110      -8.2434      2.00000
    111      -8.1708      2.00000
    112      -8.1240      2.00000
    113      -7.9975      2.00000
    114      -7.9908      2.00000
    115      -7.9805      2.00000
    116      -7.9622      2.00000
    117      -7.9336      2.00000
    118      -7.9098      2.00000
    119      -7.8990      2.00000
    120      -7.8605      2.00000
    121      -7.8421      2.00000
    122      -7.8218      2.00000
    123      -7.7908      2.00000
    124      -7.7845      2.00000
    125      -7.7453      2.00000
    126      -7.7154      2.00000
    127      -7.6929      2.00000
    128      -7.6606      2.00000
    129      -7.6549      2.00000
    130      -7.6313      2.00000
    131      -7.5931      2.00000
    132      -7.5469      2.00000
    133      -7.5187      2.00000
    134      -7.5091      2.00000
    135      -7.4654      2.00000
    136      -7.3992      2.00000
    137      -7.3865      2.00000
    138      -7.2675      2.00000
    139      -7.1750      2.00000
    140      -7.1268      2.00000
    141      -6.9609      2.00000
    142      -6.6942      2.00000
    143      -6.1675      2.00000
    144      -6.0426      2.00000
    145      -5.9348      2.00000
    146      -5.8669      2.00000
    147      -5.7620      2.00000
    148      -5.7476      2.00000
    149      -5.6807      2.00000
    150      -5.6284      2.00000
    151      -5.6088      2.00000
    152      -5.5811      2.00000
    153      -5.5683      2.00000
    154      -5.5274      2.00000
    155      -5.5157      2.00000
    156      -5.4910      2.00000
    157      -5.4529      2.00000
    158      -5.4190      2.00000
    159      -5.3905      2.00000
    160      -5.3494      2.00000
    161      -5.3195      2.00000
    162      -5.3176      2.00000
    163      -5.2779      2.00000
    164      -5.2676      2.00000
    165      -5.2473      2.00000
    166      -5.2387      2.00000
    167      -5.2182      2.00000
    168      -5.1898      2.00000
    169      -5.1682      2.00000
    170      -5.1445      2.00000
    171      -5.1257      2.00000
    172      -5.0930      2.00000
    173      -5.0586      2.00000
    174      -5.0291      2.00000
    175      -5.0157      2.00000
    176      -4.9446      2.00000
    177      -4.9362      2.00000
    178      -4.9182      2.00000
    179      -4.9011      2.00000
    180      -4.8626      2.00000
    181      -4.8605      2.00000
    182      -4.8327      2.00000
    183      -4.8266      2.00000
    184      -4.8129      2.00000
    185      -4.7816      2.00000
    186      -4.7683      2.00000
    187      -4.7574      2.00000
    188      -4.7369      2.00000
    189      -4.6976      2.00000
    190      -4.6662      2.00000
    191      -4.6493      2.00000
    192      -4.6175      2.00000
    193      -4.5846      2.00000
    194      -4.5583      2.00000
    195      -4.5213      2.00000
    196      -4.4790      2.00000
    197      -4.4664      2.00000
    198      -4.4398      2.00000
    199      -4.4171      2.00000
    200      -4.4121      2.00000
    201      -4.3818      2.00000
    202      -4.3574      2.00000
    203      -4.3405      2.00000
    204      -4.3146      2.00000
    205      -4.2809      2.00000
    206      -4.2721      2.00000
    207      -4.2393      2.00000
    208      -4.2220      2.00000
    209      -4.2206      2.00000
    210      -4.2001      2.00000
    211      -4.1902      2.00000
    212      -4.1634      2.00000
    213      -4.1548      2.00000
    214      -4.1452      2.00000
    215      -4.1224      2.00000
    216      -4.0702      2.00000
    217      -4.0289      2.00000
    218      -4.0010      2.00000
    219      -3.9830      2.00000
    220      -3.9760      2.00000
    221      -3.9719      2.00000
    222      -3.9392      2.00000
    223      -3.9091      2.00000
    224      -3.8980      2.00000
    225      -3.8757      2.00000
    226      -3.8714      2.00000
    227      -3.8246      2.00000
    228      -3.8133      2.00000
    229      -3.7857      2.00000
    230      -3.7816      2.00000
    231      -3.7230      2.00000
    232      -3.7196      2.00000
    233      -3.7078      2.00000
    234      -3.6823      2.00000
    235      -3.6737      2.00000
    236      -3.6386      2.00000
    237      -3.6177      2.00000
    238      -3.5754      2.00000
    239      -3.5652      2.00000
    240      -3.5343      2.00000
    241      -3.5109      2.00000
    242      -3.4870      2.00000
    243      -3.4380      2.00000
    244      -3.4126      2.00000
    245      -3.3808      2.00000
    246      -3.3455      2.00000
    247      -3.3340      2.00000
    248      -3.3243      2.00000
    249      -3.2799      2.00000
    250      -3.2567      2.00000
    251      -3.2454      2.00000
    252      -3.2304      2.00000
    253      -3.2143      2.00000
    254      -3.2053      2.00000
    255      -3.1874      2.00000
    256      -3.1627      2.00000
    257      -3.1472      2.00000
    258      -3.1283      2.00000
    259      -3.1213      2.00000
    260      -3.0802      2.00000
    261      -3.0693      2.00000
    262      -3.0464      2.00000
    263      -3.0215      2.00000
    264      -3.0045      2.00000
    265      -2.9782      2.00000
    266      -2.9463      2.00000
    267      -2.9407      2.00000
    268      -2.9343      2.00000
    269      -2.9075      2.00000
    270      -2.8912      2.00000
    271      -2.8860      2.00000
    272      -2.7959      2.00000
    273      -2.7377      2.00000
    274      -2.7161      2.00000
    275      -2.5717      2.00000
    276      -2.5563      2.00000
    277      -2.5369      2.00000
    278      -2.5311      2.00000
    279      -2.5009      2.00000
    280      -1.4539      1.99979
    281       3.1873     -0.00000
    282       3.4436     -0.00000
    283       3.8277     -0.00000
    284       4.0449      0.00000
    285       4.0750      0.00000
    286       4.0932      0.00000
    287       4.1134      0.00000
    288       4.1854      0.00000
    289       4.4133      0.00000
    290       4.4724      0.00000
    291       4.6231      0.00000
    292       4.6950      0.00000
    293       4.8249      0.00000
    294       4.9839      0.00000
    295       5.0978      0.00000
    296       5.2270      0.00000
    297       5.3126      0.00000
    298       5.3838      0.00000
    299       5.4836      0.00000
    300       5.6153      0.00000
    301       5.6266      0.00000
    302       5.6477      0.00000
    303       5.6990      0.00000
    304       5.8245      0.00000
    305       5.9175      0.00000
    306       5.9759      0.00000
    307       6.0441      0.00000
    308       6.1057      0.00000
    309       6.1222      0.00000
    310       6.2017      0.00000
    311       6.2672      0.00000
    312       6.2845      0.00000
    313       6.3485      0.00000
    314       6.3575      0.00000
    315       6.3847      0.00000
    316       6.4475      0.00000
    317       6.4683      0.00000
    318       6.4987      0.00000
    319       6.5270      0.00000
    320       6.5530      0.00000
    321       6.5799      0.00000
    322       6.5947      0.00000
    323       6.6602      0.00000
    324       6.6906      0.00000
    325       6.7183      0.00000
    326       6.7309      0.00000
    327       6.7650      0.00000
    328       6.7701      0.00000
    329       6.8051      0.00000
    330       6.8388      0.00000
    331       6.8692      0.00000
    332       6.8774      0.00000
    333       6.8998      0.00000
    334       6.9130      0.00000
    335       6.9429      0.00000
    336       6.9586      0.00000
    337       6.9797      0.00000
    338       7.0098      0.00000
    339       7.0516      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
 19.212  26.809  -0.002  -0.000  -0.001  -0.004  -0.001  -0.002
 26.809  37.416  -0.003  -0.000  -0.002  -0.005  -0.001  -0.003
 -0.002  -0.003   4.284  -0.000   0.000   7.989  -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   7.989
 -0.004  -0.005   7.989  -0.000   0.000  14.909  -0.001   0.000
 -0.001  -0.001  -0.000   7.988  -0.000  -0.001  14.908  -0.001
 -0.002  -0.003   0.000  -0.000   7.989   0.000  -0.001  14.909
 total augmentation occupancy for first ion, spin component:           1
 13.357  -7.078   0.200   0.016   0.076  -0.082  -0.008  -0.033
 -7.078   3.881  -0.118  -0.011  -0.042   0.047   0.005   0.019
  0.200  -0.118   5.979   0.059  -0.119  -1.969  -0.015   0.046
  0.016  -0.011   0.059   6.441   0.021  -0.015  -2.147  -0.009
  0.076  -0.042  -0.119   0.021   5.976   0.046  -0.009  -1.965
 -0.082   0.047  -1.969  -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   57492.81698 57457.02045-69046.74367   -63.52611   405.58167  -163.13361
  Hartree 67428.24503 67144.68463-56751.54797     7.06118   447.37173  -105.17202
  E(xc)   -2610.94425 -2609.49409 -2610.94537     0.63547    -0.11920    -0.46868
  Local  ************************117894.13288    64.67663  -872.39392   233.03655
  n-local  -800.62374  -795.13553  -782.62484   -10.46929    -5.36181     1.30008
  augment   335.36246   332.12101   329.88945     0.74163     1.81381     2.01327
  Kinetic 10530.05758 10478.75313 10441.91875     9.42522    27.22571    28.55004
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -18.0600161    -23.1248591    -42.3235742      8.5447247      4.1179952     -3.8743640
  in kB      -13.0075755    -16.6554863    -30.4832004      6.1542665      2.9659516     -2.7904783
  external PRESSURE =     -20.0487541 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
 -----------------------------------------------------------------------------------------------
   0.463E+01 0.110E+02 0.733E+02   -.417E+01 -.102E+02 -.732E+02   -.444E+00 -.733E+00 -.448E-01   -.325E-04 -.998E-04 -.264E-03
   0.233E+01 0.779E+01 0.231E+03   -.249E+01 -.758E+01 -.231E+03   0.794E-01 -.261E+00 -.307E+00   -.133E-04 -.557E-04 0.158E-03
   0.450E+02 0.563E+02 -.455E+03   -.448E+02 -.575E+02 0.455E+03   -.250E+00 0.114E+01 -.505E-01   0.754E-04 -.233E-03 0.415E-03
   0.239E+01 -.910E+01 0.508E+03   -.272E+01 0.118E+02 -.509E+03   0.315E+00 -.271E+01 0.147E+01   -.160E-05 0.330E-04 0.178E-03
   0.172E+02 -.763E+00 -.768E+02   -.145E+02 0.202E+01 0.774E+02   -.286E+01 -.753E+00 -.118E+01   -.805E-04 -.230E-04 -.403E-03
   0.816E+01 0.270E+00 0.375E+03   -.798E+01 -.915E-01 -.375E+03   -.184E+00 -.169E+00 0.298E+00   -.433E-04 -.458E-04 0.397E-03
   -.758E+01 0.320E+01 -.213E+03   0.106E+01 -.728E+00 0.214E+03   0.654E+01 -.251E+01 -.113E+01   0.127E-04 -.380E-04 -.132E-03
   -.463E+00 -.698E-01 0.739E+02   0.347E+00 -.147E+00 -.737E+02   0.144E-01 -.107E-01 0.307E-01   -.144E-04 0.711E-04 -.203E-03
   -.283E+00 0.561E+01 0.227E+03   0.161E+00 -.526E+01 -.227E+03   0.883E-01 -.345E+00 -.254E+00   -.612E-05 0.101E-04 0.196E-03
   0.169E+02 -.728E+02 -.470E+03   -.203E+02 0.709E+02 0.467E+03   0.345E+01 0.193E+01 0.331E+01   0.899E-05 0.322E-03 0.735E-03
   0.319E+01 -.145E+02 0.509E+03   -.342E+01 0.171E+02 -.510E+03   0.227E+00 -.262E+01 0.162E+01   -.106E-04 0.248E-03 0.626E-04
   0.943E+01 0.406E+01 -.103E+03   -.890E+01 -.441E+01 0.103E+03   -.153E+00 0.201E+00 0.869E+00   -.126E-03 0.271E-04 -.291E-03
   0.664E+01 -.217E+01 0.373E+03   -.657E+01 0.216E+01 -.374E+03   -.736E-01 -.256E-01 0.384E+00   -.594E-04 0.984E-04 0.380E-03
   0.286E+01 0.239E+02 -.270E+03   -.232E+01 -.224E+02 0.272E+03   -.458E+00 -.159E+01 -.157E+01   0.402E-04 0.183E-04 -.557E-05
   -.383E+01 -.170E+01 0.813E+02   0.389E+01 0.123E+01 -.817E+02   -.403E-01 0.422E+00 0.252E+00   0.620E-04 -.940E-04 -.219E-03
   -.652E+01 0.634E+01 0.227E+03   0.651E+01 -.606E+01 -.227E+03   0.796E-01 -.309E+00 0.248E+00   0.269E-05 -.223E-04 0.168E-03
   -.469E+02 0.869E+02 -.493E+03   0.440E+02 -.831E+02 0.491E+03   0.297E+01 -.377E+01 0.247E+01   -.460E-04 -.155E-03 0.269E-03
   -.592E+01 -.431E+01 0.511E+03   0.553E+01 0.711E+01 -.512E+03   0.437E+00 -.282E+01 0.158E+01   -.165E-04 -.164E-04 0.270E-03
   0.152E+01 -.167E+02 -.644E+02   -.222E+01 0.179E+02 0.640E+02   0.423E+00 -.369E+00 0.190E+00   0.786E-04 -.337E-04 -.426E-03
   -.127E+01 0.702E+00 0.381E+03   0.131E+01 -.673E+00 -.380E+03   -.181E-01 0.307E-01 -.325E+00   0.146E-04 -.603E-04 0.415E-03
   -.121E+02 -.230E+02 -.227E+03   0.147E+02 0.227E+02 0.225E+03   -.267E+01 0.317E+00 0.160E+01   0.190E-04 0.123E-05 -.152E-03
   -.255E+01 -.851E+01 0.744E+02   0.237E+01 0.751E+01 -.741E+02   0.122E+00 0.916E+00 -.200E+00   0.554E-04 0.828E-04 -.202E-03
   -.534E-01 0.450E+01 0.232E+03   0.418E+00 -.429E+01 -.232E+03   -.305E+00 -.200E+00 0.251E+00   -.201E-04 0.242E-04 0.200E-03
   -.415E+02 -.745E+02 -.477E+03   0.368E+02 0.759E+02 0.480E+03   0.485E+01 -.144E+01 -.345E+01   -.293E-04 0.207E-03 0.651E-03
   -.667E+01 -.680E+01 0.512E+03   0.615E+01 0.959E+01 -.513E+03   0.570E+00 -.280E+01 0.160E+01   -.241E-04 0.227E-03 0.156E-03
   -.314E+01 0.449E+01 -.103E+03   0.208E+01 -.596E+01 0.101E+03   0.140E+01 0.828E+00 0.238E+01   0.852E-04 -.115E-05 -.320E-03
   -.266E+01 -.642E+01 0.385E+03   0.245E+01 0.606E+01 -.385E+03   0.211E+00 0.370E+00 -.590E-01   0.157E-04 0.109E-03 0.403E-03
   -.250E+02 0.153E+02 -.279E+03   0.225E+02 -.160E+02 0.279E+03   0.258E+01 0.729E+00 0.874E+00   -.239E-04 -.330E-05 -.993E-04
   -.260E+02 0.218E+02 -.554E+03   0.297E+02 -.215E+02 0.552E+03   -.376E+01 -.282E+00 0.247E+01   0.949E-05 0.154E-03 0.654E-03
   -.672E+01 0.717E+02 -.572E+03   0.402E+01 -.700E+02 0.569E+03   0.274E+01 -.176E+01 0.288E+01   -.564E-04 -.149E-03 0.691E-03
   0.237E+02 -.284E+02 -.574E+03   -.197E+02 0.276E+02 0.571E+03   -.346E+01 0.627E+00 0.358E+01   -.125E-03 0.269E-03 0.102E-02
   0.767E+02 -.484E+02 0.902E+03   -.965E+02 0.414E+02 -.928E+03   0.198E+02 0.691E+01 0.256E+02   0.332E-04 -.322E-03 -.208E-03
   0.516E+02 -.248E+02 -.115E+03   -.619E+02 0.370E+02 0.128E+03   0.102E+02 -.122E+02 -.128E+02   -.230E-03 -.241E-03 -.454E-03
   0.108E+03 0.535E+01 0.457E+03   -.132E+03 -.706E+01 -.457E+03   0.240E+02 0.172E+01 -.242E+00   -.143E-04 -.102E-03 0.498E-03
   0.875E+02 0.984E+02 -.343E+03   -.964E+02 -.109E+03 0.324E+03   0.889E+01 0.101E+02 0.189E+02   -.911E-04 -.510E-03 0.211E-03
   -.378E+02 0.794E+02 0.863E+03   0.313E+02 -.108E+03 -.848E+03   0.656E+01 0.291E+02 -.144E+02   0.781E-04 -.693E-04 -.351E-03
   -.622E+02 -.292E+02 0.695E+02   0.806E+02 0.388E+02 -.785E+02   -.184E+02 -.974E+01 0.895E+01   -.158E-03 -.199E-03 -.589E-03
   -.857E+02 0.649E+01 0.447E+03   0.107E+03 -.906E+01 -.447E+03   -.211E+02 0.251E+01 -.551E-01   0.679E-05 -.105E-03 0.544E-03
   0.321E+02 -.282E+02 -.619E+03   -.254E+02 0.148E+02 0.634E+03   -.656E+01 0.134E+02 -.151E+02   0.251E-04 0.275E-03 0.681E-03
   0.167E+02 0.975E+02 0.708E+03   -.204E+02 -.120E+03 -.712E+03   0.369E+01 0.230E+02 0.438E+01   -.656E-04 -.276E-04 0.567E-03
   0.642E+02 -.934E+01 -.925E+02   -.783E+02 0.627E+01 0.770E+02   0.135E+02 0.240E+01 0.168E+02   0.244E-03 -.237E-04 -.799E-03
   0.167E+02 -.936E+02 0.640E+03   -.185E+02 0.115E+03 -.636E+03   0.176E+01 -.212E+02 -.442E+01   -.915E-04 -.919E-04 0.513E-03
   0.475E+02 -.896E+02 -.326E+03   -.527E+02 0.107E+03 0.343E+03   0.525E+01 -.174E+02 -.163E+02   -.224E-03 -.102E-04 -.418E-03
   -.214E+02 0.977E+02 0.159E+03   0.282E+02 -.119E+03 -.150E+03   -.680E+01 0.217E+02 -.898E+01   0.435E-05 -.106E-03 -.155E-03
   0.791E+02 0.884E+02 -.862E+03   -.822E+02 -.722E+02 0.893E+03   0.310E+01 -.162E+02 -.310E+02   0.212E-03 -.470E-03 0.677E-03
   -.256E+02 -.454E+02 0.303E+03   0.321E+02 0.586E+02 -.313E+03   -.654E+01 -.131E+02 0.107E+02   -.730E-04 -.199E-03 0.505E-04
   -.576E+02 0.110E+03 -.948E+03   0.613E+02 -.117E+03 0.971E+03   -.373E+01 0.707E+01 -.224E+02   -.333E-04 0.128E-03 0.662E-03
   0.899E+02 -.467E+02 0.891E+03   -.116E+03 0.422E+02 -.912E+03   0.262E+02 0.445E+01 0.204E+02   0.182E-03 -.332E-03 0.107E-03
   0.722E+02 -.458E+02 -.698E+02   -.876E+02 0.549E+02 0.791E+02   0.151E+02 -.900E+01 -.977E+01   -.150E-03 0.228E-03 -.522E-03
   0.103E+03 -.238E+00 0.455E+03   -.127E+03 -.122E+01 -.454E+03   0.241E+02 0.151E+01 -.424E+00   0.123E-04 0.122E-03 0.536E-03
   -.641E+02 -.134E+02 -.443E+03   0.793E+02 0.886E+00 0.431E+03   -.150E+02 0.125E+02 0.126E+02   0.488E-04 0.532E-03 0.296E-03
   -.457E+02 0.852E+02 0.860E+03   0.399E+02 -.114E+03 -.844E+03   0.583E+01 0.288E+02 -.158E+02   0.152E-03 0.403E-03 -.530E-03
   -.521E+02 -.405E+02 0.576E+02   0.666E+02 0.511E+02 -.686E+02   -.146E+02 -.104E+02 0.110E+02   -.179E-03 0.217E-03 -.262E-03
   -.892E+02 0.391E+01 0.446E+03   0.111E+03 -.563E+01 -.446E+03   -.219E+02 0.170E+01 -.183E+00   -.386E-05 0.494E-04 0.583E-03
   -.654E+02 0.794E+02 -.700E+03   0.858E+02 -.873E+02 0.716E+03   -.204E+02 0.796E+01 -.169E+02   -.871E-05 -.184E-03 0.583E-03
   0.993E+01 0.949E+02 0.693E+03   -.122E+02 -.118E+03 -.695E+03   0.223E+01 0.232E+02 0.249E+01   -.747E-04 0.254E-03 0.504E-03
   0.483E+02 0.320E+02 -.145E+03   -.601E+02 -.357E+02 0.128E+03   0.119E+02 0.366E+01 0.171E+02   0.156E-03 0.772E-04 -.339E-03
   0.183E+02 -.985E+02 0.647E+03   -.200E+02 0.120E+03 -.643E+03   0.163E+01 -.211E+02 -.375E+01   -.135E-03 0.134E-03 0.420E-03
   0.572E+02 0.137E+02 -.405E+03   -.688E+02 -.113E+02 0.422E+03   0.117E+02 -.250E+01 -.169E+02   -.133E-03 0.735E-04 -.235E-03
   -.356E+02 0.764E+02 0.130E+03   0.450E+02 -.956E+02 -.117E+03   -.935E+01 0.192E+02 -.132E+02   0.395E-04 0.102E-03 -.174E-03
   -.413E+02 -.395E+02 0.345E+03   0.521E+02 0.499E+02 -.360E+03   -.109E+02 -.104E+02 0.159E+02   -.421E-04 0.624E-04 0.192E-03
   -.104E+03 -.606E+02 -.946E+03   0.114E+03 0.673E+02 0.970E+03   -.990E+01 -.684E+01 -.242E+02   0.321E-04 0.305E-03 0.132E-02
   0.684E+02 -.480E+02 0.908E+03   -.898E+02 0.414E+02 -.933E+03   0.214E+02 0.665E+01 0.249E+02   -.149E-05 -.312E-03 -.123E-03
   0.536E+02 -.172E+02 -.117E+03   -.667E+02 0.310E+02 0.132E+03   0.132E+02 -.138E+02 -.144E+02   0.257E-03 -.252E-03 -.562E-03
   0.600E+02 0.410E+02 0.544E+03   -.762E+02 -.518E+02 -.556E+03   0.162E+02 0.108E+02 0.121E+02   0.854E-04 -.996E-04 0.645E-03
   -.208E+02 0.110E+03 -.348E+03   0.106E+02 -.125E+03 0.330E+03   0.102E+02 0.144E+02 0.187E+02   0.222E-03 -.323E-03 -.785E-04
   -.578E+02 0.822E+02 0.856E+03   0.545E+02 -.111E+03 -.839E+03   0.331E+01 0.289E+02 -.166E+02   0.242E-03 -.991E-04 -.220E-03
   -.785E+02 -.457E+02 0.117E+03   0.965E+02 0.572E+02 -.130E+03   -.180E+02 -.115E+02 0.136E+02   0.800E-04 -.161E-03 -.536E-03
   -.328E+02 0.437E+02 0.344E+03   0.399E+02 -.561E+02 -.328E+03   -.714E+01 0.124E+02 -.156E+02   0.357E-06 -.116E-03 0.388E-03
   -.785E+02 -.105E+03 -.495E+03   0.879E+02 0.129E+03 0.489E+03   -.937E+01 -.238E+02 0.593E+01   -.158E-03 -.419E-04 0.420E-03
   0.687E-01 0.701E+02 0.696E+03   0.357E+00 -.869E+02 -.699E+03   -.378E+00 0.168E+02 0.368E+01   0.695E-04 -.102E-03 0.521E-03
   0.679E+01 0.621E+02 -.128E+03   -.110E+02 -.782E+02 0.114E+03   0.526E+01 0.158E+02 0.124E+02   -.278E-03 -.208E-03 -.279E-03
   0.544E+01 -.823E+02 0.642E+03   -.826E+01 0.102E+03 -.637E+03   0.278E+01 -.197E+02 -.487E+01   0.547E-04 -.150E-03 0.627E-03
   -.838E+01 -.145E+03 -.318E+03   0.950E+00 0.166E+03 0.332E+03   0.746E+01 -.211E+02 -.139E+02   0.274E-03 0.525E-04 -.383E-03
   -.312E+02 0.591E+02 0.147E+03   0.364E+02 -.742E+02 -.135E+03   -.527E+01 0.152E+02 -.118E+02   -.270E-04 -.459E-04 -.264E-04
   0.116E+02 0.211E+03 -.905E+03   -.176E+02 -.235E+03 0.921E+03   0.606E+01 0.241E+02 -.154E+02   -.139E-03 -.448E-03 0.847E-03
   -.145E+02 -.616E+02 0.290E+03   0.179E+02 0.779E+02 -.299E+03   -.332E+01 -.163E+02 0.906E+01   0.873E-04 -.157E-03 0.788E-04
   0.778E+02 0.117E+03 -.100E+04   -.911E+02 -.120E+03 0.103E+04   0.132E+02 0.206E+01 -.299E+02   0.153E-03 -.479E-03 0.129E-02
   0.704E+02 -.468E+02 0.904E+03   -.926E+02 0.409E+02 -.928E+03   0.222E+02 0.588E+01 0.240E+02   -.672E-04 -.360E-03 0.175E-03
   0.469E+02 -.593E+02 -.111E+03   -.581E+02 0.715E+02 0.126E+03   0.110E+02 -.121E+02 -.154E+02   0.248E-03 0.228E-03 -.638E-03
   0.623E+02 0.448E+02 0.563E+03   -.782E+02 -.567E+02 -.577E+03   0.159E+02 0.120E+02 0.140E+02   0.608E-04 0.776E-04 0.701E-03
   -.278E+02 0.337E+01 -.491E+03   0.301E+02 -.186E+02 0.480E+03   -.210E+01 0.153E+02 0.108E+02   -.130E-03 0.376E-03 0.553E-03
   -.554E+02 0.822E+02 0.856E+03   0.510E+02 -.111E+03 -.839E+03   0.441E+01 0.289E+02 -.165E+02   0.140E-03 0.424E-03 -.308E-03
   -.599E+02 -.360E+02 0.805E+02   0.749E+02 0.480E+02 -.935E+02   -.151E+02 -.119E+02 0.130E+02   0.169E-04 0.155E-03 -.188E-03
   -.509E+02 0.349E+02 0.358E+03   0.615E+02 -.466E+02 -.345E+03   -.106E+02 0.118E+02 -.133E+02   0.279E-04 0.123E-03 0.448E-03
   -.108E+03 0.579E+02 -.649E+03   0.127E+03 -.656E+02 0.657E+03   -.185E+02 0.783E+01 -.769E+01   -.126E-03 -.284E-03 0.178E-03
   0.457E+01 0.491E+02 0.701E+03   -.464E+01 -.641E+02 -.705E+03   0.120E+00 0.150E+02 0.390E+01   0.875E-04 0.316E-03 0.405E-03
   0.432E+02 0.639E+02 -.179E+03   -.567E+02 -.780E+02 0.163E+03   0.128E+02 0.146E+02 0.173E+02   -.393E-04 0.224E-03 -.427E-03
   0.112E+01 -.922E+02 0.654E+03   -.329E+01 0.113E+03 -.651E+03   0.212E+01 -.205E+02 -.388E+01   0.771E-04 0.152E-03 0.502E-03
   0.264E+02 0.175E+02 -.389E+03   -.368E+02 -.110E+02 0.401E+03   0.104E+02 -.646E+01 -.125E+02   0.143E-03 -.446E-04 -.210E-03
   -.361E+02 0.227E+02 0.127E+03   0.459E+02 -.301E+02 -.113E+03   -.976E+01 0.743E+01 -.144E+02   -.635E-04 0.118E-03 -.246E-04
   0.401E+02 -.922E+02 -.624E+03   -.513E+02 0.911E+02 0.600E+03   0.111E+02 0.853E+00 0.232E+02   0.125E-03 0.581E-03 0.123E-02
   -.230E+02 -.528E+02 0.301E+03   0.286E+02 0.659E+02 -.312E+03   -.563E+01 -.131E+02 0.114E+02   0.664E-04 0.969E-04 0.217E-03
   0.979E+02 -.141E+03 -.849E+03   -.109E+03 0.153E+03 0.864E+03   0.107E+02 -.120E+02 -.147E+02   -.158E-03 0.655E-03 0.165E-02
   0.886E+01 0.997E+02 -.952E+03   -.690E+01 -.105E+03 0.972E+03   -.184E+01 0.556E+01 -.197E+02   -.966E-04 0.451E-04 0.143E-02
   0.438E+01 0.428E+01 -.484E+03   -.261E+02 0.187E+02 0.477E+03   0.216E+02 -.230E+02 0.721E+01   0.180E-03 -.267E-03 0.482E-03
   -.789E+02 -.162E+03 -.949E+03   0.105E+03 0.155E+03 0.977E+03   -.263E+02 0.718E+01 -.278E+02   -.392E-03 -.223E-03 0.713E-03
   -.928E+02 0.764E+01 -.926E+03   0.115E+03 0.236E+02 0.936E+03   -.218E+02 -.312E+02 -.105E+02   -.116E-03 0.178E-03 0.159E-02
   0.914E+02 -.152E+03 -.716E+03   -.101E+03 0.176E+03 0.690E+03   0.995E+01 -.233E+02 0.262E+02   0.227E-04 0.436E-03 0.130E-02
   -.456E+02 0.652E+01 -.924E+03   0.224E+02 -.132E+02 0.949E+03   0.226E+02 0.726E+01 -.263E+02   -.198E-03 0.249E-03 0.124E-02
   0.123E+03 -.116E+03 -.739E+03   -.154E+03 0.135E+03 0.772E+03   0.308E+02 -.179E+02 -.329E+02   -.550E-03 0.309E-03 0.101E-02
   -.121E+02 -.496E+02 0.133E+03   0.142E+02 0.565E+02 -.133E+03   -.212E+01 -.686E+01 -.533E+00   -.246E-04 -.105E-03 -.387E-04
   -.436E+02 -.177E+02 0.210E+03   0.475E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.708E+01   0.143E-04 -.148E-04 -.133E-03
   -.196E+02 -.466E+02 0.140E+03   0.227E+02 0.532E+02 -.140E+03   -.307E+01 -.656E+01 0.131E+00   -.162E-04 -.660E-04 -.138E-04
   -.430E+02 -.137E+02 0.210E+03   0.468E+02 0.156E+02 -.217E+03   -.373E+01 -.196E+01 0.721E+01   0.323E-04 0.726E-04 -.212E-03
   -.144E+02 -.493E+02 0.135E+03   0.167E+02 0.560E+02 -.134E+03   -.229E+01 -.675E+01 -.475E+00   -.136E-04 -.857E-04 -.237E-04
   -.410E+02 -.153E+02 0.212E+03   0.443E+02 0.174E+02 -.219E+03   -.327E+01 -.211E+01 0.739E+01   0.280E-04 -.319E-04 -.895E-04
   -.170E+02 -.484E+02 0.136E+03   0.196E+02 0.551E+02 -.135E+03   -.259E+01 -.670E+01 -.325E+00   -.344E-04 -.493E-04 0.383E-05
   -.419E+02 -.148E+02 0.211E+03   0.453E+02 0.167E+02 -.219E+03   -.338E+01 -.199E+01 0.737E+01   0.232E-04 0.801E-04 -.148E-03
   -.328E+02 0.386E+02 -.265E+02   0.386E+02 -.417E+02 0.219E+02   -.570E+01 0.303E+01 0.453E+01   0.187E-04 -.494E-04 0.327E-06
   0.452E+02 0.547E+02 -.961E+02   -.509E+02 -.593E+02 0.927E+02   0.575E+01 0.464E+01 0.334E+01   -.446E-05 -.864E-04 0.549E-04
   0.469E+02 -.763E+02 -.146E+03   -.519E+02 0.830E+02 0.146E+03   0.496E+01 -.668E+01 0.471E+00   -.696E-04 -.688E-04 0.139E-03
   -.248E+02 0.750E+02 -.162E+03   0.273E+02 -.829E+02 0.163E+03   -.244E+01 0.780E+01 -.478E+00   0.311E-04 0.121E-04 0.248E-03
   0.354E+02 -.427E+01 -.195E+03   -.401E+02 0.176E+01 0.202E+03   0.482E+01 0.246E+01 -.624E+01   0.171E-04 0.585E-04 0.273E-03
   -.898E+02 -.935E+01 -.155E+03   0.970E+02 0.105E+02 0.156E+03   -.782E+01 -.976E+00 -.950E+00   -.524E-04 0.497E-04 0.151E-03
   -.547E+02 0.240E+02 -.136E+03   0.632E+02 -.287E+02 0.138E+03   -.755E+01 0.428E+01 -.123E+01   -.140E-03 0.638E-04 0.139E-03
   0.270E+02 -.317E+02 -.666E+02   -.282E+02 0.321E+02 0.582E+02   0.735E+00 -.272E+00 0.827E+01   -.620E-04 0.649E-04 0.294E-03
 -----------------------------------------------------------------------------------------------
   -.141E+03 -.407E+02 0.933E+02   0.529E-12 0.462E-12 -.286E-11   0.141E+03 0.408E+02 -.933E+02   -.803E-03 0.131E-02 0.239E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.24038      1.25116      9.04017         0.014860      0.070159      0.051322
      3.63426      1.19171      7.19257        -0.079577     -0.055356     -0.087117
      2.94713      0.85443     14.25816        -0.058277      0.013815      0.008651
      0.97123      3.85722      3.50329        -0.012062     -0.028028     -0.036938
      0.90298      3.70573     10.83359        -0.065083      0.504870     -0.579931
      3.41744      3.59745      5.35298        -0.004822      0.008479     -0.093360
      3.35608      3.37593     12.56830         0.011480     -0.040026     -0.067736
      1.24822      6.13428      8.94548        -0.102270     -0.228088      0.204779
      3.69168      6.06675      7.18110        -0.034362      0.005388      0.021490
      3.26632      5.74413     14.51611         0.029726     -0.015776     -0.004278
      1.09875      8.71490      3.43082        -0.002587     -0.011664     -0.052013
      0.85291      8.51974     10.85694         0.378963     -0.152442     -0.035082
      3.49687      8.47842      5.34982        -0.012803     -0.032924     -0.098415
      3.36395      8.16724     12.63433         0.085593     -0.107599      0.033051
      6.08082      1.67149      9.05690         0.018027     -0.054243     -0.227532
      8.46497      0.94761      7.21716         0.072779     -0.027764     -0.123651
      7.92777      1.18362     14.44949         0.050898      0.057458     -0.016606
      5.80672      3.57953      3.47663         0.043235     -0.015822     -0.026743
      5.83939      4.12208     10.79654        -0.276135      0.855572     -0.217182
      8.24510      3.37049      5.37307         0.016335      0.059052     -0.097261
      8.16330      3.43786     12.55244        -0.018295      0.018453      0.049833
      6.15272      6.59847      9.01979        -0.060717     -0.084092      0.099793
      8.52731      5.87548      7.14392         0.058871      0.013991      0.006217
      7.97820      6.39960     15.23975         0.231536     -0.031642     -0.037400
      5.87792      8.45681      3.45466         0.041726     -0.007107     -0.016886
      5.74215      8.99612     10.84903         0.332085     -0.639882      0.559649
      8.34349      8.26946      5.30158        -0.001349      0.012661     -0.120125
      8.19313      8.34150     12.75637         0.034536     -0.025288      0.019630
      9.41080      3.76926     15.24612        -0.120364      0.033216      0.053165
      5.28513      2.09254     15.20778         0.039595     -0.066234     -0.055840
      5.59958      4.95607     16.33803         0.543069     -0.175962      0.109629
      0.68906      0.15158      2.41805        -0.010686     -0.018431      0.024300
      0.78567      0.28331     10.26951        -0.116567     -0.005806     -0.047444
      2.92915      2.34931      6.28508         0.005364      0.005409      0.040200
      2.93581      1.81760     12.93135        -0.018274     -0.064278      0.032081
      1.49618      2.62137      2.51760         0.004403      0.039596      0.014714
      1.51343      2.69829      9.71899        -0.026950     -0.152255     -0.062195
      4.06631      4.77389      6.27283         0.021172     -0.066988     -0.002346
      3.49087      4.24898     13.94276         0.105830      0.031226      0.114930
      4.52441      3.01355      4.30959         0.029308     -0.021951      0.018512
      4.36128      3.65678     11.25752        -0.535461     -0.665800      1.282977
      2.16173      4.24702      4.55125        -0.037477      0.020722      0.025239
      1.92442      3.96435     12.03243         0.020721      0.006386     -0.023800
      2.59657      0.68791      8.34404         0.021696     -0.004593     -0.010005
      1.47001      0.69199     14.93200         0.005560     -0.022957     -0.077909
      0.12807      1.41329      7.87155        -0.032186      0.027870     -0.018903
      8.73274      2.24607     15.42508        -0.027388      0.028330     -0.004510
      0.48642      5.07362      2.56712        -0.004588     -0.017946      0.028173
      0.68239      5.13945     10.10047        -0.274023      0.160971     -0.456573
      2.99592      7.23511      6.28094        -0.014880      0.045072     -0.000096
      3.70741      6.70143     13.24492         0.239982     -0.005199      0.245092
      1.60715      7.43449      2.49554         0.003314      0.003590      0.025699
      1.39514      7.58721      9.65202        -0.031487      0.135641      0.055269
      4.10124      9.67208      6.28252         0.020199     -0.024005      0.029523
      3.66101      9.19988     13.85277         0.016246      0.032262      0.012146
      4.63566      7.89038      4.34491         0.010168      0.002987      0.038327
      4.27747      8.48321     11.32740         0.097962     -0.070157      0.007119
      2.26703      9.11407      4.49902        -0.014471      0.024399      0.038956
      1.81575      8.41380     12.17332         0.035749     -0.108592     -0.031138
      2.69151      5.62938      8.39388         0.058409      0.021975     -0.060086
      0.27148      6.26216      7.65740        -0.006953      0.064754     -0.067980
      8.99475      5.24280     15.91786         0.098222     -0.134788     -0.029473
      5.42859      9.62889      2.44543         0.011058     -0.013870      0.017739
      5.59987      0.78541     10.34024         0.073027     -0.054923      0.245307
      7.95691      1.90265      6.00586        -0.027067      0.021615      0.045998
      7.64697      1.95427     13.02553         0.020887     -0.011982      0.030205
      6.33020      2.31104      2.53359        -0.014923      0.025958      0.013178
      6.41125      3.16724      9.60722         0.083615     -0.047518      0.203126
      8.55761      4.33848      6.64003        -0.012033     -0.083887     -0.025532
      8.98324      4.17454     13.72579         0.059841      0.015013     -0.022715
      9.49345      3.21236      4.35201         0.047457     -0.032312      0.008153
      9.21417      3.18482     11.40914         1.099861     -0.325919     -1.749694
      6.97112      3.95283      4.55476        -0.039584      0.013334      0.021140
      6.87114      4.24575     12.05250         0.022182     -0.010754     -0.024941
      7.38561      0.95345      8.42688        -0.093330      0.026891      0.087476
      6.50282      0.95454     15.24597         0.095075     -0.057155     -0.012810
      4.94423      1.81539      7.91366         0.080170      0.017805      0.093948
      3.83406      1.45023     15.50987        -0.192847     -0.112053     -0.051717
      5.39188      4.76836      2.47371        -0.007409     -0.005176     -0.003017
      5.71996      5.64559     10.25988        -0.191903      0.060240     -0.332188
      8.04192      6.78240      5.88734        -0.032936      0.036999      0.011283
      8.16620      7.00081     13.71257         0.174529      0.126598     -0.187603
      6.37031      7.17392      2.51569         0.011410      0.020651      0.019027
      6.31022      8.09821      9.62411        -0.005850      0.126589     -0.038836
      8.65981      9.20799      6.59356         0.011731     -0.021869      0.027617
      8.64249      9.53281     13.90458        -0.022377      0.064594      0.038038
      9.59077      8.13619      4.28109         0.059246     -0.028077      0.025649
      9.11864      8.07752     11.38299        -0.736794      0.400395      1.667851
      7.07350      8.86620      4.48648        -0.049234      0.038760      0.006305
      6.74728      8.83372     12.16370         0.019450     -0.010210     -0.016299
      7.55532      6.06459      8.42570        -0.023359     -0.006695      0.003400
      6.55165      5.63940     15.20698        -0.079327     -0.215473     -0.228764
      5.06044      6.64361      7.82687         0.011953      0.022133     -0.037843
      4.17493      5.70553     15.94364        -0.406409      0.076813     -0.259617
      5.48641      3.33802     16.20238         0.118244     -0.132915     -0.104259
      5.27474      2.59830     13.64136        -0.055896     -0.007396     -0.205691
      8.07343      7.58120     16.36272         0.025345      0.035557      0.081175
      1.18394      3.56535     15.77366         0.059458      0.039410     -0.004528
      1.73993      6.27569     14.76050         0.257354      0.041654      0.337591
      6.31211      5.03203     17.85465        -0.556920      0.600299     -0.482297
      3.86741      6.50384     18.52258        -0.700515      0.497701      0.222255
      0.99677      1.09538      2.51430         0.003230     -0.015797     -0.014596
      1.93781      2.90544      1.70088         0.007548     -0.015704     -0.006545
      0.92650      5.96792      2.56807         0.010051      0.010678     -0.012689
      2.03831      7.68318      1.66149         0.000546     -0.016330      0.002115
      5.76374      0.82128      2.53251         0.003394     -0.014779     -0.029350
      6.70644      2.57656      1.67841        -0.000033     -0.011915      0.000126
      5.76637      5.69054      2.53888         0.013677      0.017882     -0.013097
      6.75992      7.42664      1.66255         0.003733     -0.020206      0.001652
      5.99479      2.20944     13.10012         0.052984     -0.052188     -0.073116
      0.78981      0.13314     14.50555         0.001809      0.019667      0.020339
      7.48529      8.34886     16.27725        -0.012385      0.035969      0.007588
      1.45426      2.62617     15.81638         0.024842     -0.064704      0.006022
      1.19027      5.96768     15.50336         0.163459     -0.044840      0.142038
      7.28466      5.16008     17.93735        -0.658247      0.141499     -0.242402
      4.69339      6.03231     18.62935         0.921074     -0.406318      0.610385
      3.80623      6.52431     17.55314        -0.426384      0.185638     -0.180489
 -----------------------------------------------------------------------------------
    total drift:                                0.063722      0.082191      0.030306


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -846.5507073632 eV

  energy  without entropy=     -846.5623032279  energy(sigma->0) =     -846.55457265
 


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




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



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   0.501   2.116
    4        0.627   0.982   0.503   2.113
    5        0.624   0.997   0.530   2.151
    6        0.619   0.975   0.509   2.103
    7        0.605   0.926   0.473   2.003
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.616   0.944   0.472   2.032
   11        0.627   0.983   0.505   2.115
   12        0.620   0.981   0.515   2.116
   13        0.619   0.975   0.508   2.102
   14        0.622   0.981   0.512   2.114
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.620   0.949   0.473   2.042
   18        0.629   0.982   0.501   2.112
   19        0.622   0.987   0.519   2.128
   20        0.617   0.981   0.519   2.118
   21        0.636   1.032   0.558   2.227
   22        0.619   0.988   0.526   2.134
   23        0.621   0.989   0.524   2.133
   24        0.621   0.955   0.479   2.055
   25        0.629   0.982   0.500   2.112
   26        0.616   0.966   0.502   2.083
   27        0.617   0.981   0.518   2.116
   28        0.601   0.899   0.439   1.939
   29        0.623   0.956   0.473   2.052
   30        0.630   0.988   0.505   2.124
   31        0.618   0.948   0.474   2.039
   32        1.239   2.972   0.009   4.220
   33        1.232   2.999   0.005   4.236
   34        1.235   2.987   0.006   4.228
   35        1.236   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   4.233
   39        1.235   3.005   0.006   4.246
   40        1.235   2.990   0.006   4.230
   41        1.234   2.977   0.005   4.215
   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        1.240   2.969   0.010   4.218
   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        1.234   2.983   0.005   4.223
   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   2.989   0.007   4.237
   56        1.235   2.991   0.006   4.231
   57        1.232   2.998   0.005   4.235
   58        1.234   2.992   0.005   4.231
   59        1.233   2.991   0.005   4.230
   60        1.236   2.989   0.006   4.231
   61        1.233   3.001   0.005   4.239
   62        1.241   2.947   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   2.991   0.007   4.240
   67        1.238   2.973   0.010   4.221
   68        1.236   2.988   0.006   4.230
   69        1.233   3.002   0.005   4.240
   70        1.241   2.998   0.007   4.245
   71        1.230   3.006   0.005   4.240
   72        1.233   3.022   0.006   4.261
   73        1.232   2.996   0.005   4.233
   74        1.238   2.997   0.006   4.241
   75        1.232   3.005   0.005   4.242
   76        1.241   2.955   0.007   4.202
   77        1.231   3.005   0.005   4.241
   78        1.244   2.973   0.008   4.225
   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        1.229   2.975   0.005   4.209
   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   2.949   0.005   4.188
   87        1.229   3.009   0.004   4.242
   88        1.238   2.960   0.006   4.204
   89        1.233   2.995   0.005   4.233
   90        1.230   2.980   0.004   4.214
   91        1.231   3.008   0.005   4.244
   92        1.240   2.994   0.006   4.240
   93        1.231   3.007   0.005   4.242
   94        1.234   2.960   0.005   4.199
   95        1.233   3.002   0.005   4.241
   96        1.245   2.987   0.010   4.243
   97        1.243   2.958   0.011   4.212
   98        1.245   2.959   0.011   4.216
   99        1.243   2.961   0.010   4.213
  100        1.237   2.946   0.009   4.193
  101        1.252   2.949   0.016   4.217
  102        0.138   0.006   0.000   0.145
  103        0.153   0.006   0.000   0.159
  104        0.138   0.006   0.000   0.145
  105        0.153   0.006   0.000   0.159
  106        0.138   0.006   0.000   0.145
  107        0.153   0.006   0.000   0.159
  108        0.138   0.006   0.000   0.145
  109        0.153   0.006   0.000   0.159
  110        0.148   0.006   0.000   0.154
  111        0.148   0.006   0.000   0.154
  112        0.152   0.006   0.000   0.159
  113        0.148   0.006   0.000   0.154
  114        0.150   0.006   0.000   0.156
  115        0.146   0.005   0.000   0.152
  116        0.162   0.006   0.000   0.169
  117        0.157   0.006   0.000   0.163
--------------------------------------------------
tot         108.12  239.30   16.10  363.53
 

 total amount of memory used by VASP MPI-rank0   426160. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12094. 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):     1041.263
                            User time (sec):      852.136
                          System time (sec):      189.127
                         Elapsed time (sec):     1042.088
  
                   Maximum memory used (kb):      946004.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       296719
                          Major page faults:            0
                 Voluntary context switches:        21971