iterations/neb0_image03_iter79_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)

Status: running
 vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex                        
  
 MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
 com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
 6685
 
 This VASP executable licensed from Materials Design, Inc.
 
 executed on                        Lin64 date 2025.07.02  03:14:13
 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  0.299  0.087  0.608-  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  0.345  0.536-  39 1.64  43 1.64  35 1.66  41 1.67
   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  0.338  0.590  0.619-  39 1.62  99 1.63  51 1.64  94 1.66
  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 1.64
  13  0.359  0.870  0.228-  58 1.62  56 1.63  54 1.63  50 1.63
  14  0.346  0.836  0.539-  51 1.62  57 1.62  55 1.62  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  0.123  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  0.839  0.355  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  0.823  0.654  0.649-  92 1.64  97 1.64  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 1.67
  27  0.856  0.849  0.226-  87 1.62  89 1.62  81 1.63  85 1.63
  28  0.842  0.858  0.544-  82 1.64  90 1.64  88 1.67  86 1.72
  29  0.967  0.387  0.651-  98 1.62  70 1.63  62 1.66  47 1.68
  30  0.542  0.212  0.647-  95 1.62  78 1.62  96 1.65  76 1.67
  31  0.577  0.509  0.692-  92 1.63  95 1.64 100 1.64  94 1.64
  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  0.297  0.186  0.551-   3 1.64   7 1.66
  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  0.359  0.435  0.595-  10 1.62   7 1.64
  40  0.464  0.309  0.184-   6 1.63  18 1.63
  41  0.448  0.375  0.481-  19 1.62   7 1.67
  42  0.222  0.436  0.194-   6 1.63   4 1.63
  43  0.198  0.408  0.513-   5 1.60   7 1.64
  44  0.266  0.071  0.356-   1 1.63   2 1.63
  45  0.148  0.070  0.636- 111 0.98   3 1.63
  46  0.013  0.145  0.336-  16 1.62   1 1.62
  47  0.895  0.232  0.659-  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  0.387  0.689  0.566-  14 1.62  10 1.64
  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  0.374  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-  14 1.62  26 1.62
  58  0.233  0.935  0.192-  13 1.62  11 1.63
  59  0.187  0.856  0.519-  14 1.63  12 1.64
  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  0.926  0.537  0.680-  29 1.66  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  0.203  0.557-  17 1.64  21 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  0.926  0.429  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  0.706  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  0.096  0.650-  17 1.65  30 1.67
  77  0.507  0.186  0.338-  15 1.62   2 1.62
  78  0.391  0.150  0.661-  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  0.847  0.720  0.585-  28 1.64  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  0.888  0.980  0.594-  17 1.66  28 1.72
  87  0.984  0.835  0.183-  27 1.62  11 1.62
  88  0.936  0.829  0.486-  12 1.63  28 1.67
  89  0.726  0.910  0.192-  27 1.62  25 1.63
  90  0.693  0.906  0.519-  28 1.64  26 1.67
  91  0.775  0.622  0.360-  22 1.61  23 1.62
  92  0.679  0.569  0.642-  31 1.63  24 1.64
  93  0.519  0.682  0.334-  22 1.62   9 1.62
  94  0.430  0.586  0.678-  31 1.64  10 1.66
  95  0.571  0.341  0.689-  30 1.62  31 1.64
  96  0.537  0.259  0.579- 110 0.98  30 1.65
  97  0.826  0.773  0.698- 112 0.97  24 1.64
  98  0.124  0.365  0.672- 113 0.98  29 1.62
  99  0.186  0.649  0.635- 114 0.97  10 1.63
 100  0.633  0.547  0.756- 115 0.97  31 1.64
 101  0.398  0.651  0.797- 116 0.97 117 0.99
 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  0.224  0.557-  96 0.98
 111  0.077  0.013  0.619-  45 0.98
 112  0.770  0.855  0.694-  97 0.97
 113  0.151  0.268  0.675-  98 0.98
 114  0.138  0.610  0.668-  99 0.97
 115  0.732  0.545  0.760- 100 0.97
 116  0.494  0.629  0.802- 101 0.97
 117  0.392  0.658  0.755- 101 0.99
 
  LATTYP: Found a simple tetragonal cell.
 ALAT       =     9.7443200000
 C/A-ratio  =     2.4042395980
  
  Lattice vectors:
  
 A1 = (   9.7443200000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   9.7443200000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  23.4276800000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The constrained configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :    2224.4997

  direct lattice vectors                    reciprocal lattice vectors
     9.744320000  0.000000000  0.000000000     0.102623888  0.000000000  0.000000000
     0.000000000  9.744320000  0.000000000     0.000000000  0.102623888  0.000000000
     0.000000000  0.000000000 23.427680000     0.000000000  0.000000000  0.042684551

  length of vectors
     9.744320000  9.744320000 23.427680000     0.102623888  0.102623888  0.042684551

  position of ions in fractional coordinates (direct lattice)
     0.127292260  0.128399010  0.385875680
     0.372961410  0.122297560  0.307011420
     0.299346760  0.087272570  0.607652080
     0.099671470  0.395842480  0.149536170
     0.092667310  0.380296580  0.462427070
     0.350710730  0.369184480  0.228489360
     0.344405710  0.344922860  0.536076620
     0.128097570  0.629523470  0.381833810
     0.378854250  0.622593460  0.306521930
     0.337615660  0.589567920  0.618903780
     0.112758130  0.894357160  0.146443180
     0.087529420  0.874328690  0.463423810
     0.358862160  0.870088210  0.228354700
     0.346377660  0.836397110  0.539299910
     0.624037550  0.171534420  0.386589610
     0.868708390  0.097247340  0.308061050
     0.814126570  0.123234170  0.617045330
     0.595908050  0.367344790  0.148398230
     0.599261110  0.423024210  0.460845430
     0.846143760  0.345892770  0.229347060
     0.838763350  0.354884140  0.536031860
     0.631416250  0.677160250  0.385005610
     0.875105840  0.602964120  0.304935110
     0.823028840  0.654003640  0.648693120
     0.603214640  0.867870400  0.147460620
     0.589281300  0.923216420  0.463085900
     0.856241350  0.848644390  0.226295450
     0.842231140  0.857717520  0.544392730
     0.967453580  0.386990450  0.650874960
     0.541794420  0.212221960  0.647213980
     0.576733130  0.509138210  0.691605750
     0.070714090  0.015555820  0.103213310
     0.080628660  0.029074540  0.438349610
     0.300600280  0.241095780  0.268275650
     0.296817890  0.185576800  0.550901270
     0.153543980  0.269015060  0.107462500
     0.155313720  0.276908670  0.414850650
     0.417300300  0.489915190  0.267753070
     0.358786200  0.435373170  0.594615710
     0.464312050  0.309261900  0.183952980
     0.447571270  0.375272510  0.480522270
     0.221845310  0.435845830  0.194267980
     0.198143850  0.407551310  0.513283680
     0.266469850  0.070596270  0.356161400
     0.147881890  0.070426170  0.636219140
     0.013143400  0.145037230  0.335993460
     0.894845420  0.232430480  0.659144770
     0.049918470  0.520674400  0.109576520
     0.070029880  0.527430350  0.431134110
     0.307453160  0.742494970  0.268099190
     0.387167390  0.688676570  0.566237600
     0.164932150  0.762956370  0.106521040
     0.143175140  0.778628660  0.411992180
     0.420884690  0.992586500  0.268166750
     0.374121960  0.944341630  0.590856740
     0.475729770  0.809741780  0.185460580
     0.438970980  0.870580210  0.483504980
     0.232650970  0.935321540  0.192038640
     0.186931060  0.856257660  0.519274630
     0.276213680  0.577709010  0.358288880
     0.027860030  0.642646800  0.326852800
     0.925622180  0.536973840  0.679929950
     0.557103240  0.988154500  0.104382000
     0.574680560  0.080601720  0.441368540
     0.816568610  0.195257670  0.256357540
     0.785349920  0.203240000  0.556657810
     0.649630210  0.237167430  0.108145120
     0.657947410  0.325034500  0.410079800
     0.878215430  0.445231650  0.283426820
     0.925759330  0.429338820  0.585648530
     0.974254540  0.329665280  0.185763600
     0.945593960  0.326838710  0.486993970
     0.715403500  0.405654950  0.194417700
     0.705602750  0.436302730  0.514348940
     0.757940430  0.097847130  0.359697430
     0.667342910  0.096219820  0.650042940
     0.507396410  0.186302410  0.337791170
     0.390976030  0.150085790  0.660832010
     0.553335650  0.489347550  0.105589290
     0.587004470  0.579372160  0.437938440
     0.825293320  0.696036310  0.251298590
     0.847289390  0.719988850  0.584525600
     0.653746100  0.736215110  0.107381270
     0.647579130  0.831070090  0.410800980
     0.888703810  0.944959390  0.281443250
     0.887540400  0.980321060  0.593599810
     0.984242290  0.834967410  0.182736220
     0.935789950  0.828946840  0.485877750
     0.725910400  0.909884240  0.191503380
     0.692951870  0.906416270  0.519202370
     0.775356140  0.622372230  0.359647080
     0.678925250  0.569347310  0.642256170
     0.519321740  0.681792840  0.334086530
     0.430258520  0.586449920  0.678335080
     0.571127490  0.341368000  0.688729840
     0.537297400  0.258951990  0.579392570
     0.826033150  0.773120710  0.698052530
     0.124078510  0.364947700  0.672263620
     0.186422710  0.648779410  0.635282510
     0.632837510  0.547063660  0.755617050
     0.397954750  0.651347730  0.797308310
     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
     0.615485330  0.223926810  0.557166290
     0.077186870  0.012718090  0.618796230
     0.769686480  0.854874520  0.694440540
     0.150652890  0.268213920  0.674637020
     0.138433840  0.609567230  0.667882840
     0.731787810  0.544552130  0.760157990
     0.494455140  0.629378510  0.802081060
     0.392294370  0.657834150  0.755289620

  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
   0.29934676  0.08727257  0.60765208
   0.09967147  0.39584248  0.14953617
   0.09266731  0.38029658  0.46242707
   0.35071073  0.36918448  0.22848936
   0.34440571  0.34492286  0.53607662
   0.12809757  0.62952347  0.38183381
   0.37885425  0.62259346  0.30652193
   0.33761566  0.58956792  0.61890378
   0.11275813  0.89435716  0.14644318
   0.08752942  0.87432869  0.46342381
   0.35886216  0.87008821  0.22835470
   0.34637766  0.83639711  0.53929991
   0.62403755  0.17153442  0.38658961
   0.86870839  0.09724734  0.30806105
   0.81412657  0.12323417  0.61704533
   0.59590805  0.36734479  0.14839823
   0.59926111  0.42302421  0.46084543
   0.84614376  0.34589277  0.22934706
   0.83876335  0.35488414  0.53603186
   0.63141625  0.67716025  0.38500561
   0.87510584  0.60296412  0.30493511
   0.82302884  0.65400364  0.64869312
   0.60321464  0.86787040  0.14746062
   0.58928130  0.92321642  0.46308590
   0.85624135  0.84864439  0.22629545
   0.84223114  0.85771752  0.54439273
   0.96745358  0.38699045  0.65087496
   0.54179442  0.21222196  0.64721398
   0.57673313  0.50913821  0.69160575
   0.07071409  0.01555582  0.10321331
   0.08062866  0.02907454  0.43834961
   0.30060028  0.24109578  0.26827565
   0.29681789  0.18557680  0.55090127
   0.15354398  0.26901506  0.10746250
   0.15531372  0.27690867  0.41485065
   0.41730030  0.48991519  0.26775307
   0.35878620  0.43537317  0.59461571
   0.46431205  0.30926190  0.18395298
   0.44757127  0.37527251  0.48052227
   0.22184531  0.43584583  0.19426798
   0.19814385  0.40755131  0.51328368
   0.26646985  0.07059627  0.35616140
   0.14788189  0.07042617  0.63621914
   0.01314340  0.14503723  0.33599346
   0.89484542  0.23243048  0.65914477
   0.04991847  0.52067440  0.10957652
   0.07002988  0.52743035  0.43113411
   0.30745316  0.74249497  0.26809919
   0.38716739  0.68867657  0.56623760
   0.16493215  0.76295637  0.10652104
   0.14317514  0.77862866  0.41199218
   0.42088469  0.99258650  0.26816675
   0.37412196  0.94434163  0.59085674
   0.47572977  0.80974178  0.18546058
   0.43897098  0.87058021  0.48350498
   0.23265097  0.93532154  0.19203864
   0.18693106  0.85625766  0.51927463
   0.27621368  0.57770901  0.35828888
   0.02786003  0.64264680  0.32685280
   0.92562218  0.53697384  0.67992995
   0.55710324  0.98815450  0.10438200
   0.57468056  0.08060172  0.44136854
   0.81656861  0.19525767  0.25635754
   0.78534992  0.20324000  0.55665781
   0.64963021  0.23716743  0.10814512
   0.65794741  0.32503450  0.41007980
   0.87821543  0.44523165  0.28342682
   0.92575933  0.42933882  0.58564853
   0.97425454  0.32966528  0.18576360
   0.94559396  0.32683871  0.48699397
   0.71540350  0.40565495  0.19441770
   0.70560275  0.43630273  0.51434894
   0.75794043  0.09784713  0.35969743
   0.66734291  0.09621982  0.65004294
   0.50739641  0.18630241  0.33779117
   0.39097603  0.15008579  0.66083201
   0.55333565  0.48934755  0.10558929
   0.58700447  0.57937216  0.43793844
   0.82529332  0.69603631  0.25129859
   0.84728939  0.71998885  0.58452560
   0.65374610  0.73621511  0.10738127
   0.64757913  0.83107009  0.41080098
   0.88870381  0.94495939  0.28144325
   0.88754040  0.98032106  0.59359981
   0.98424229  0.83496741  0.18273622
   0.93578995  0.82894684  0.48587775
   0.72591040  0.90988424  0.19150338
   0.69295187  0.90641627  0.51920237
   0.77535614  0.62237223  0.35964708
   0.67892525  0.56934731  0.64225617
   0.51932174  0.68179284  0.33408653
   0.43025852  0.58644992  0.67833508
   0.57112749  0.34136800  0.68872984
   0.53729740  0.25895199  0.57939257
   0.82603315  0.77312071  0.69805253
   0.12407851  0.36494770  0.67226362
   0.18642271  0.64877941  0.63528251
   0.63283751  0.54706366  0.75561705
   0.39795475  0.65134773  0.79730831
   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
   0.61548533  0.22392681  0.55716629
   0.07718687  0.01271809  0.61879623
   0.76968648  0.85487452  0.69444054
   0.15065289  0.26821392  0.67463702
   0.13843384  0.60956723  0.66788284
   0.73178781  0.54455213  0.76015799
   0.49445514  0.62937851  0.80208106
   0.39229437  0.65783415  0.75528962
 
 position of ions in cartesian coordinates  (Angst):
   1.24037651  1.25116104  9.04017195
   3.63425533  1.19170656  7.19256530
   2.91693062  0.85041185 14.23587848
   0.97123070  3.85721579  3.50328554
   0.90297992  3.70573157 10.83359342
   3.41743758  3.59745171  5.35297561
   3.35599945  3.36103872 12.55903151
   1.24822371  6.13427814  8.94548031
   3.69167705  6.06674990  7.18109769
   3.28983503  5.74493847 14.49947971
   1.09875130  8.71490236  3.43082396
   0.85291468  8.51973854 10.85694473
   3.49686772  8.47841795  5.34982084
   3.37521476  8.15012109 12.63454572
   6.08082158  1.67148628  9.05689767
   8.46497254  0.94760920  7.21715570
   7.93310982  1.20083319 14.45594054
   5.80671873  3.57952518  3.47662625
   5.83939202  4.12208327 10.79653926
   8.24509556  3.37048984  5.37306953
   8.17317849  3.45810462 12.55798289
   6.15272199  6.59846617  9.01978823
   8.52731134  5.87547533  7.14392218
   8.01985639  6.37282075 15.19737483
   5.87791648  8.45680690  3.45466022
   5.74214556  8.99611623 10.84902828
   8.34348971  8.26946250  5.30157739
   8.20696974  8.35787398 12.75385867
   9.42717727  3.77095878 15.24849028
   5.27941820  2.06795869 15.16272201
   5.61987217  4.96120564 16.20271820
   0.68906072  0.15158089  2.41804840
   0.78567146  0.28331162 10.26951439
   2.92914532  2.34931443  6.28507608
   2.89228850  1.80831972 12.90633867
   1.49618168  2.62136883  2.51759706
   1.51342659  2.69828669  9.71898828
   4.06630766  4.77389038  6.27283324
   3.49612754  4.24241549 13.93046658
   4.52440520  3.01354692  4.30959155
   4.36127768  3.65677542 11.25752197
   2.16173169  4.24702124  4.55124807
   1.93077708  3.97131038 12.02504580
   2.59656749  0.68791265  8.34403531
   1.44100846  0.68625514 14.90513842
   0.12807350  1.41328918  7.87154726
   8.71966012  2.26487697 15.44223275
   0.48642155  5.07361797  2.56712365
   0.68239356  5.13945011 10.10047197
   2.99592198  7.23510859  6.28094203
   3.77268294  6.71068487 13.26563330
   1.60715165  7.43449102  2.49554084
   1.39514438  7.58720682  9.65202096
   4.10123510  9.67208048  6.28252481
   3.64556410  9.20196703 13.84240263
   4.63566311  7.89038302  4.34491112
   4.27747370  8.48321215 11.32739995
   2.26702550  9.11407239  4.49901981
   1.82151607  8.34364864 12.16539986
   2.69151449  5.62938146  8.39387723
   0.27147705  6.26215607  7.65740281
   9.01955872  5.23244493 15.92918129
   5.42859224  9.62889366  2.44542809
   5.59987127  0.78540895 10.34024092
   7.95690584  1.90265322  6.00586241
   7.65270093  1.98043560 13.04120104
   6.33020465  2.31103533  2.53358926
   6.41125011  3.16724018  9.60721833
   8.55761218  4.33847967  6.64003284
   9.02089515  4.18361485 13.72038635
   9.49344800  3.21236398  4.35201018
   9.21417014  3.18482098 11.40913889
   6.97112063  3.95283164  4.55475566
   6.87561899  4.25147342 12.05000237
   7.38561409  0.95345375  8.42687629
   6.50280286  0.93759672 15.22899798
   4.94423299  1.81539030  7.91366344
   3.80979555  1.46248397 15.48176086
   5.39187964  4.76835912  2.47371210
   5.71995940  5.64558773 10.25988163
   8.04192220  6.78240054  5.88734295
   8.25625895  7.01580175 13.69407871
   6.37031120  7.17391562  2.51569403
   6.31021827  8.09821290  9.62411390
   8.65981431  9.20798668  6.59356240
   8.64847767  9.55256211 13.90666640
   9.59077183  8.13618963  4.28108569
   9.11863673  8.07752327 11.38298845
   7.07350323  8.86620320  4.48647991
   6.75234477  8.83241019 12.16370698
   7.55531834  6.06459417  8.42569670
   6.61566489  5.54790238 15.04657203
   5.06043722  6.64360761  7.82687232
   4.19257670  5.71455568 15.89181719
   5.56524902  3.32639903 16.13534230
   5.23559780  2.52331106 13.57382372
   8.04913134  7.53353560 16.35375130
   1.20906071  3.55616717 15.74957697
   1.81656254  6.32191418 14.88319535
   6.16657121  5.33076336 17.70235445
   3.87779843  6.34694071 18.67908395
   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
   5.99748601  2.18201449 13.05311355
   0.75213356  0.12392914 14.49696006
   7.50007136  8.33017088 16.26913075
   1.46800997  2.61356226 15.80518022
   1.34894364  5.93981815 15.64694545
   7.13077459  5.30629021 17.80873814
   4.81812911  6.13286560 18.79089841
   3.82264188  6.41014646 17.69468352
 


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


 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   426142. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12076. 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         1348
 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) : 0.4236632E+04  (-0.2386760E+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  =     46309.14482787
  -Hartree energ DENC   =    -76412.25574937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.16522853
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01764131
  eigenvalues    EBANDS =     -1933.49944296
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4236.63242179 eV

  energy without entropy =     4236.61478048  energy(sigma->0) =     4236.62654135


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




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



 eigenvalue-minimisations  :  3372
 total energy-change (2. order) :-0.4668014E+04  (-0.4567639E+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  =     46309.14482787
  -Hartree energ DENC   =    -76412.25574937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.16522853
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02489820
  eigenvalues    EBANDS =     -6601.52065722
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -431.38153557 eV

  energy without entropy =     -431.40643377  energy(sigma->0) =     -431.38983497


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5118611E+03  (-0.5096650E+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  =     46309.14482787
  -Hartree energ DENC   =    -76412.25574937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.16522853
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01202810
  eigenvalues    EBANDS =     -7113.36886450
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -943.24261297 eV

  energy without entropy =     -943.25464106  energy(sigma->0) =     -943.24662233


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.1215892E+02  (-0.1211440E+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  =     46309.14482787
  -Hartree energ DENC   =    -76412.25574937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.16522853
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01196292
  eigenvalues    EBANDS =     -7125.52772259
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.40153622 eV

  energy without entropy =     -955.41349914  energy(sigma->0) =     -955.40552386


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




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



 eigenvalue-minimisations  :  3210
 total energy-change (2. order) :-0.3935614E+00  (-0.3930603E+00)
 number of electron     559.9999688 magnetization 
 augmentation part       51.8810377 magnetization 

 Broyden mixing:
  rms(total) = 0.81253E+01    rms(broyden)= 0.81197E+01
  rms(prec ) = 0.84366E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46309.14482787
  -Hartree energ DENC   =    -76412.25574937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.16522853
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01195014
  eigenvalues    EBANDS =     -7125.92127122
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.79509764 eV

  energy without entropy =     -955.80704778  energy(sigma->0) =     -955.79908102


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) : 0.1079621E+03  (-0.4701702E+02)
 number of electron     559.9999736 magnetization 
 augmentation part       42.2449587 magnetization 

 Broyden mixing:
  rms(total) = 0.37644E+01    rms(broyden)= 0.37621E+01
  rms(prec ) = 0.37971E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1354
  1.1354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46309.14482787
  -Hartree energ DENC   =    -77714.35087961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1800.06935699
  PAW double counting   =     45924.45929186   -45527.81972346
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =     -5776.06461650
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.83297604 eV

  energy without entropy =     -847.84457186  energy(sigma->0) =     -847.83684131


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




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



 eigenvalue-minimisations  :  3534
 total energy-change (2. order) : 0.4643231E+00  (-0.1443019E+01)
 number of electron     559.9999739 magnetization 
 augmentation part       41.5649348 magnetization 

 Broyden mixing:
  rms(total) = 0.14615E+01    rms(broyden)= 0.14613E+01
  rms(prec ) = 0.14895E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2791
  1.2791  1.2791

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46309.14482787
  -Hartree energ DENC   =    -77921.52420703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1811.24264997
  PAW double counting   =     65618.99920610   -65222.03561440
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5579.92428229
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.36865293 eV

  energy without entropy =     -847.38024878  energy(sigma->0) =     -847.37251821


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




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



 eigenvalue-minimisations  :  3165
 total energy-change (2. order) : 0.3358927E+00  (-0.9641992E-01)
 number of electron     559.9999738 magnetization 
 augmentation part       41.7780035 magnetization 

 Broyden mixing:
  rms(total) = 0.59280E+00    rms(broyden)= 0.59278E+00
  rms(prec ) = 0.61005E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5569
  1.0864  1.0864  2.4980

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46309.14482787
  -Hartree energ DENC   =    -78017.09624983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1815.20597909
  PAW double counting   =     75670.36392710   -75273.45934587
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5487.92066547
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.03276027 eV

  energy without entropy =     -847.04435613  energy(sigma->0) =     -847.03662556


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.4728489E-01  (-0.4063366E-01)
 number of electron     559.9999739 magnetization 
 augmentation part       41.7033971 magnetization 

 Broyden mixing:
  rms(total) = 0.85391E-01    rms(broyden)= 0.85345E-01
  rms(prec ) = 0.95991E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4990
  2.5215  1.0372  1.0372  1.4002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46309.14482787
  -Hartree energ DENC   =    -78139.61258202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.10396379
  PAW double counting   =     83504.28983867   -83107.95841751
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5370.68187303
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.98547539 eV

  energy without entropy =     -846.99707125  energy(sigma->0) =     -846.98934067


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.6767443E-02  (-0.7422164E-02)
 number of electron     559.9999739 magnetization 
 augmentation part       41.6598261 magnetization 

 Broyden mixing:
  rms(total) = 0.59897E-01    rms(broyden)= 0.59867E-01
  rms(prec ) = 0.68018E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3811
  2.5538  1.6546  1.0265  1.0265  0.6442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46309.14482787
  -Hartree energ DENC   =    -78162.38908047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.66371664
  PAW double counting   =     83084.53581024   -82688.16881989
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5348.50746408
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.99224283 eV

  energy without entropy =     -847.00383869  energy(sigma->0) =     -846.99610812


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.7117971E-04  (-0.6767431E-03)
 number of electron     559.9999739 magnetization 
 augmentation part       41.6734744 magnetization 

 Broyden mixing:
  rms(total) = 0.34173E-01    rms(broyden)= 0.34170E-01
  rms(prec ) = 0.42895E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4705
  2.5057  2.2354  1.0349  1.0349  1.0060  1.0060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46309.14482787
  -Hartree energ DENC   =    -78172.61424880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.76401566
  PAW double counting   =     82873.86256823   -82477.41510561
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5338.46313821
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.99231401 eV

  energy without entropy =     -847.00390987  energy(sigma->0) =     -846.99617930


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) :-0.1530302E-02  (-0.6945320E-03)
 number of electron     559.9999739 magnetization 
 augmentation part       41.6736360 magnetization 

 Broyden mixing:
  rms(total) = 0.11883E-01    rms(broyden)= 0.11871E-01
  rms(prec ) = 0.20915E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5002
  2.9468  2.5232  1.1454  1.1454  0.9006  0.9201  0.9201

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46309.14482787
  -Hartree energ DENC   =    -78189.10254818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.90603366
  PAW double counting   =     82551.76456277   -82155.25182028
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5322.18366701
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.99384431 eV

  energy without entropy =     -847.00544017  energy(sigma->0) =     -846.99770960


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




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



 eigenvalue-minimisations  :  3246
 total energy-change (2. order) :-0.3817434E-02  (-0.4550377E-03)
 number of electron     559.9999739 magnetization 
 augmentation part       41.6788783 magnetization 

 Broyden mixing:
  rms(total) = 0.13520E-01    rms(broyden)= 0.13514E-01
  rms(prec ) = 0.17583E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5024
  3.1253  2.5424  1.1337  1.1337  1.1472  1.1472  0.8949  0.8949

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46309.14482787
  -Hartree energ DENC   =    -78201.47092815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.97457378
  PAW double counting   =     82448.08243582   -82051.51956548
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5309.93777244
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.99766174 eV

  energy without entropy =     -847.00925761  energy(sigma->0) =     -847.00152703


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




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



 eigenvalue-minimisations  :  3084
 total energy-change (2. order) :-0.4427555E-02  (-0.3006727E-03)
 number of electron     559.9999739 magnetization 
 augmentation part       41.6787709 magnetization 

 Broyden mixing:
  rms(total) = 0.94003E-02    rms(broyden)= 0.93920E-02
  rms(prec ) = 0.12192E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5799
  3.4501  2.4812  2.0503  1.1332  1.1332  0.8998  1.0421  1.0145  1.0145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46309.14482787
  -Hartree energ DENC   =    -78208.61063428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.99833502
  PAW double counting   =     82498.26821223   -82101.70378046
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5302.82781653
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.00208930 eV

  energy without entropy =     -847.01368516  energy(sigma->0) =     -847.00595459


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




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



 eigenvalue-minimisations  :  3138
 total energy-change (2. order) :-0.4611369E-02  (-0.1098184E-03)
 number of electron     559.9999739 magnetization 
 augmentation part       41.6762801 magnetization 

 Broyden mixing:
  rms(total) = 0.33684E-02    rms(broyden)= 0.33622E-02
  rms(prec ) = 0.53884E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7042
  4.7821  2.7530  2.4957  1.0895  1.0895  1.0718  1.0718  0.9073  0.9073  0.8736

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46309.14482787
  -Hartree energ DENC   =    -78216.32813094
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.03319827
  PAW double counting   =     82587.64380077   -82191.08782280
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5295.14134069
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.00670067 eV

  energy without entropy =     -847.01829653  energy(sigma->0) =     -847.01056596


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.2477824E-02  (-0.4347786E-04)
 number of electron     559.9999739 magnetization 
 augmentation part       41.6751644 magnetization 

 Broyden mixing:
  rms(total) = 0.36990E-02    rms(broyden)= 0.36976E-02
  rms(prec ) = 0.43869E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7179
  5.3199  2.8303  2.4710  1.0471  1.0471  1.2520  1.0126  1.0126  1.0994  0.8627
  0.9423

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46309.14482787
  -Hartree energ DENC   =    -78220.76272126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.03805042
  PAW double counting   =     82613.49837464   -82216.94647493
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5290.71000209
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.00917849 eV

  energy without entropy =     -847.02077436  energy(sigma->0) =     -847.01304378


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) :-0.1101992E-02  (-0.2164887E-04)
 number of electron     559.9999739 magnetization 
 augmentation part       41.6752534 magnetization 

 Broyden mixing:
  rms(total) = 0.25542E-02    rms(broyden)= 0.25524E-02
  rms(prec ) = 0.30317E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7050
  5.5964  2.8226  2.4545  1.4301  1.0122  1.0122  1.1735  1.1735  1.0486  1.0486
  0.8439  0.8439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46309.14482787
  -Hartree energ DENC   =    -78221.90295246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.03236074
  PAW double counting   =     82596.86730124   -82200.31607237
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5289.56451237
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.01028048 eV

  energy without entropy =     -847.02187635  energy(sigma->0) =     -847.01414577


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




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



 eigenvalue-minimisations  :  2445
 total energy-change (2. order) :-0.7038932E-03  (-0.3142998E-05)
 number of electron     559.9999739 magnetization 
 augmentation part       41.6755419 magnetization 

 Broyden mixing:
  rms(total) = 0.13943E-02    rms(broyden)= 0.13940E-02
  rms(prec ) = 0.17776E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8480
  6.7229  3.1616  2.4932  2.4932  0.9711  0.9711  1.1742  1.1742  0.8727  1.0160
  1.0160  0.9792  0.9792

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46309.14482787
  -Hartree energ DENC   =    -78222.58785255
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.02926705
  PAW double counting   =     82585.93022046   -82189.37929269
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5288.87692137
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.01098438 eV

  energy without entropy =     -847.02258024  energy(sigma->0) =     -847.01484966


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




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



 eigenvalue-minimisations  :  2706
 total energy-change (2. order) :-0.5677878E-03  (-0.4105056E-05)
 number of electron     559.9999739 magnetization 
 augmentation part       41.6758716 magnetization 

 Broyden mixing:
  rms(total) = 0.69294E-03    rms(broyden)= 0.69213E-03
  rms(prec ) = 0.85991E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8535
  7.0441  3.4481  2.6161  2.4905  0.9896  0.9896  1.2002  1.2002  1.0203  1.0203
  1.0977  1.0977  0.8672  0.8672

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46309.14482787
  -Hartree energ DENC   =    -78223.33311554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.02693832
  PAW double counting   =     82579.92211785   -82183.37190072
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5288.12918681
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.01155216 eV

  energy without entropy =     -847.02314803  energy(sigma->0) =     -847.01541745


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




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



 eigenvalue-minimisations  :  2652
 total energy-change (2. order) :-0.1155592E-03  (-0.3072266E-05)
 number of electron     559.9999739 magnetization 
 augmentation part       41.6755822 magnetization 

 Broyden mixing:
  rms(total) = 0.66231E-03    rms(broyden)= 0.66123E-03
  rms(prec ) = 0.74070E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8225
  7.3304  3.6145  2.8235  2.4823  1.2247  1.2247  0.9813  0.9813  1.2312  0.9128
  0.9128  1.0390  0.9974  0.7911  0.7911

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46309.14482787
  -Hartree energ DENC   =    -78223.52626984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.02965126
  PAW double counting   =     82581.14412361   -82184.59396654
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5287.93880094
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.01166772 eV

  energy without entropy =     -847.02326359  energy(sigma->0) =     -847.01553301


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




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



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.3825743E-04  (-0.3605560E-06)
 number of electron     559.9999739 magnetization 
 augmentation part       41.6757393 magnetization 

 Broyden mixing:
  rms(total) = 0.59015E-03    rms(broyden)= 0.59011E-03
  rms(prec ) = 0.63696E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8252
  7.3699  3.8001  2.8247  2.4525  1.7741  0.9712  0.9712  1.1858  1.1858  1.0501
  1.0501  0.8585  0.8797  0.8797  0.9749  0.9749

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46309.14482787
  -Hartree energ DENC   =    -78223.58910429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.02946298
  PAW double counting   =     82580.41666841   -82183.86534985
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5287.87697797
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.01170598 eV

  energy without entropy =     -847.02330185  energy(sigma->0) =     -847.01557127


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




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



 eigenvalue-minimisations  :  2013
 total energy-change (2. order) :-0.1907108E-04  (-0.1945712E-06)
 number of electron     559.9999739 magnetization 
 augmentation part       41.6757812 magnetization 

 Broyden mixing:
  rms(total) = 0.28471E-03    rms(broyden)= 0.28462E-03
  rms(prec ) = 0.31928E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9017
  7.7639  4.6809  2.9537  2.4971  2.2739  0.9917  0.9917  1.1758  1.1758  0.9942
  0.9942  1.0242  1.0242  1.0811  0.9996  0.8538  0.8538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46309.14482787
  -Hartree energ DENC   =    -78223.63483835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.03000113
  PAW double counting   =     82582.89404381   -82186.34220924
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5287.83231712
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.01172505 eV

  energy without entropy =     -847.02332092  energy(sigma->0) =     -847.01559034


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




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



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.8556992E-05  (-0.1656435E-06)
 number of electron     559.9999739 magnetization 
 augmentation part       41.6757812 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46309.14482787
  -Hartree energ DENC   =    -78223.70329567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.03088133
  PAW double counting   =     82583.52777549   -82186.97570991
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5287.76497957
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.01173361 eV

  energy without entropy =     -847.02332947  energy(sigma->0) =     -847.01559890


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




 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 -90.3448       2 -90.3171       3 -90.2738       4 -89.9501       5 -90.0845
       6 -90.2262       7 -90.4429       8 -90.1900       9 -90.2531      10 -90.2447
      11 -89.9228      12 -90.4794      13 -90.2136      14 -90.3886      15 -90.4840
      16 -90.2996      17 -91.2475      18 -89.9646      19 -90.4329      20 -90.1981
      21 -90.5208      22 -90.2650      23 -90.1834      24 -90.7257      25 -89.9442
      26 -90.6277      27 -90.1919      28 -91.2297      29 -90.8267      30 -90.7077
      31 -90.5405      32 -75.4346      33 -76.3845      34 -76.1627      35 -76.0245
      36 -76.4465      37 -76.1484      38 -76.1521      39 -75.9854      40 -76.0618
      41 -76.2740      42 -76.0705      43 -75.7261      44 -76.2200      45 -76.3480
      46 -76.2233      47 -76.8108      48 -75.4616      49 -75.9919      50 -76.1109
      51 -76.2422      52 -76.4139      53 -76.2006      54 -76.1706      55 -76.2364
      56 -76.0498      57 -76.3758      58 -76.0508      59 -76.3897      60 -76.1322
      61 -76.0817      62 -76.5570      63 -75.4646      64 -76.5481      65 -76.1450
      66 -76.9942      67 -76.5003      68 -76.4598      69 -76.1267      70 -76.6598
      71 -76.0728      72 -76.4039      73 -76.0576      74 -76.5912      75 -76.2972
      76 -76.8411      77 -76.3116      78 -76.4269      79 -75.4876      80 -76.1362
      81 -76.0966      82 -76.5857      83 -76.4827      84 -76.2750      85 -76.1724
      86 -77.0085      87 -76.0485      88 -76.5660      89 -76.0402      90 -76.5451
      91 -76.1968      92 -76.3186      93 -76.2056      94 -76.3788      95 -76.6240
      96 -76.6146      97 -76.3791      98 -76.4136      99 -76.0552     100 -76.4447
     101 -74.4814     102 -38.9217     103 -40.6527     104 -38.9562     105 -40.6062
     106 -38.9365     107 -40.7030     108 -38.9629     109 -40.6827     110 -40.5190
     111 -40.3379     112 -40.6295     113 -40.2944     114 -40.1406     115 -40.6891
     116 -38.5254     117 -38.4069
 
 
 
 E-fermi :  -1.0401     XC(G=0):  -6.1403     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.5006      2.00000
      2     -21.9133      2.00000
      3     -21.8965      2.00000
      4     -21.7979      2.00000
      5     -21.6806      2.00000
      6     -21.6406      2.00000
      7     -21.5952      2.00000
      8     -21.5033      2.00000
      9     -21.4917      2.00000
     10     -21.4227      2.00000
     11     -21.3921      2.00000
     12     -21.3780      2.00000
     13     -21.3032      2.00000
     14     -21.2807      2.00000
     15     -21.1651      2.00000
     16     -21.1361      2.00000
     17     -21.1102      2.00000
     18     -21.1005      2.00000
     19     -21.0815      2.00000
     20     -21.0422      2.00000
     21     -20.9733      2.00000
     22     -20.9167      2.00000
     23     -20.8848      2.00000
     24     -20.8237      2.00000
     25     -20.7814      2.00000
     26     -20.7727      2.00000
     27     -20.6741      2.00000
     28     -20.6033      2.00000
     29     -20.5779      2.00000
     30     -20.5314      2.00000
     31     -20.4995      2.00000
     32     -20.4380      2.00000
     33     -20.4313      2.00000
     34     -20.3984      2.00000
     35     -20.3781      2.00000
     36     -20.3488      2.00000
     37     -20.3301      2.00000
     38     -20.2953      2.00000
     39     -20.2336      2.00000
     40     -20.2072      2.00000
     41     -20.1560      2.00000
     42     -20.1496      2.00000
     43     -20.1387      2.00000
     44     -20.1109      2.00000
     45     -20.0926      2.00000
     46     -20.0740      2.00000
     47     -20.0277      2.00000
     48     -20.0080      2.00000
     49     -19.9825      2.00000
     50     -19.9802      2.00000
     51     -19.9561      2.00000
     52     -19.9184      2.00000
     53     -19.9006      2.00000
     54     -19.8814      2.00000
     55     -19.8741      2.00000
     56     -19.8245      2.00000
     57     -19.8175      2.00000
     58     -19.7885      2.00000
     59     -19.7767      2.00000
     60     -19.7567      2.00000
     61     -19.7455      2.00000
     62     -19.7289      2.00000
     63     -19.6952      2.00000
     64     -19.6823      2.00000
     65     -19.6619      2.00000
     66     -19.6503      2.00000
     67     -19.5720      2.00000
     68     -19.5421      2.00000
     69     -19.5286      2.00000
     70     -19.1798      2.00000
     71     -11.7484      2.00000
     72     -11.3233      2.00000
     73     -11.1992      2.00000
     74     -11.0094      2.00000
     75     -10.9629      2.00000
     76     -10.9358      2.00000
     77     -10.9137      2.00000
     78     -10.7979      2.00000
     79     -10.7769      2.00000
     80     -10.7603      2.00000
     81     -10.5239      2.00000
     82     -10.1575      2.00000
     83     -10.0079      2.00000
     84     -10.0069      2.00000
     85      -9.9786      2.00000
     86      -9.9702      2.00000
     87      -9.9572      2.00000
     88      -9.9172      2.00000
     89      -9.8829      2.00000
     90      -9.7465      2.00000
     91      -9.6606      2.00000
     92      -9.5541      2.00000
     93      -9.1857      2.00000
     94      -9.1089      2.00000
     95      -8.9958      2.00000
     96      -8.9420      2.00000
     97      -8.8995      2.00000
     98      -8.8638      2.00000
     99      -8.8296      2.00000
    100      -8.7704      2.00000
    101      -8.7307      2.00000
    102      -8.6698      2.00000
    103      -8.6045      2.00000
    104      -8.5526      2.00000
    105      -8.5054      2.00000
    106      -8.4215      2.00000
    107      -8.3598      2.00000
    108      -8.2849      2.00000
    109      -8.1850      2.00000
    110      -8.1621      2.00000
    111      -8.1257      2.00000
    112      -8.0554      2.00000
    113      -8.0286      2.00000
    114      -8.0079      2.00000
    115      -7.9952      2.00000
    116      -7.9819      2.00000
    117      -7.9550      2.00000
    118      -7.9405      2.00000
    119      -7.9043      2.00000
    120      -7.8930      2.00000
    121      -7.8874      2.00000
    122      -7.8658      2.00000
    123      -7.8366      2.00000
    124      -7.7955      2.00000
    125      -7.7465      2.00000
    126      -7.7139      2.00000
    127      -7.6958      2.00000
    128      -7.6610      2.00000
    129      -7.6244      2.00000
    130      -7.5690      2.00000
    131      -7.5552      2.00000
    132      -7.4946      2.00000
    133      -7.4844      2.00000
    134      -7.4739      2.00000
    135      -7.4284      2.00000
    136      -7.3895      2.00000
    137      -7.2834      2.00000
    138      -7.2664      2.00000
    139      -7.1412      2.00000
    140      -7.0302      2.00000
    141      -6.9914      2.00000
    142      -6.7181      2.00000
    143      -6.3128      2.00000
    144      -6.0803      2.00000
    145      -6.0045      2.00000
    146      -5.8565      2.00000
    147      -5.7955      2.00000
    148      -5.7512      2.00000
    149      -5.7160      2.00000
    150      -5.6720      2.00000
    151      -5.6660      2.00000
    152      -5.6425      2.00000
    153      -5.5901      2.00000
    154      -5.5646      2.00000
    155      -5.5236      2.00000
    156      -5.4996      2.00000
    157      -5.4902      2.00000
    158      -5.4660      2.00000
    159      -5.4405      2.00000
    160      -5.4262      2.00000
    161      -5.3985      2.00000
    162      -5.3814      2.00000
    163      -5.3667      2.00000
    164      -5.3418      2.00000
    165      -5.2885      2.00000
    166      -5.2546      2.00000
    167      -5.2267      2.00000
    168      -5.2030      2.00000
    169      -5.1304      2.00000
    170      -5.0888      2.00000
    171      -5.0673      2.00000
    172      -5.0593      2.00000
    173      -5.0418      2.00000
    174      -5.0230      2.00000
    175      -5.0007      2.00000
    176      -4.9647      2.00000
    177      -4.9412      2.00000
    178      -4.9176      2.00000
    179      -4.8961      2.00000
    180      -4.8705      2.00000
    181      -4.8529      2.00000
    182      -4.8475      2.00000
    183      -4.8385      2.00000
    184      -4.8145      2.00000
    185      -4.7626      2.00000
    186      -4.7566      2.00000
    187      -4.7277      2.00000
    188      -4.7218      2.00000
    189      -4.7085      2.00000
    190      -4.7042      2.00000
    191      -4.6672      2.00000
    192      -4.6308      2.00000
    193      -4.6046      2.00000
    194      -4.6001      2.00000
    195      -4.5551      2.00000
    196      -4.5200      2.00000
    197      -4.5145      2.00000
    198      -4.4847      2.00000
    199      -4.4658      2.00000
    200      -4.4577      2.00000
    201      -4.4194      2.00000
    202      -4.4181      2.00000
    203      -4.3620      2.00000
    204      -4.3582      2.00000
    205      -4.3349      2.00000
    206      -4.3187      2.00000
    207      -4.3041      2.00000
    208      -4.2789      2.00000
    209      -4.2688      2.00000
    210      -4.2343      2.00000
    211      -4.2207      2.00000
    212      -4.1756      2.00000
    213      -4.1436      2.00000
    214      -4.1195      2.00000
    215      -4.0876      2.00000
    216      -4.0833      2.00000
    217      -4.0421      2.00000
    218      -4.0046      2.00000
    219      -3.9838      2.00000
    220      -3.9695      2.00000
    221      -3.9271      2.00000
    222      -3.9161      2.00000
    223      -3.8858      2.00000
    224      -3.8787      2.00000
    225      -3.8633      2.00000
    226      -3.8475      2.00000
    227      -3.8357      2.00000
    228      -3.8078      2.00000
    229      -3.7692      2.00000
    230      -3.7543      2.00000
    231      -3.7236      2.00000
    232      -3.7092      2.00000
    233      -3.6988      2.00000
    234      -3.6794      2.00000
    235      -3.6329      2.00000
    236      -3.6191      2.00000
    237      -3.5911      2.00000
    238      -3.5785      2.00000
    239      -3.5688      2.00000
    240      -3.5081      2.00000
    241      -3.4911      2.00000
    242      -3.4846      2.00000
    243      -3.4563      2.00000
    244      -3.4543      2.00000
    245      -3.4106      2.00000
    246      -3.4061      2.00000
    247      -3.3704      2.00000
    248      -3.3528      2.00000
    249      -3.3150      2.00000
    250      -3.3070      2.00000
    251      -3.2778      2.00000
    252      -3.2657      2.00000
    253      -3.2501      2.00000
    254      -3.2135      2.00000
    255      -3.1993      2.00000
    256      -3.1837      2.00000
    257      -3.1492      2.00000
    258      -3.1352      2.00000
    259      -3.1107      2.00000
    260      -3.0915      2.00000
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    262      -3.0628      2.00000
    263      -3.0430      2.00000
    264      -3.0171      2.00000
    265      -3.0058      2.00000
    266      -2.9776      2.00000
    267      -2.9616      2.00000
    268      -2.9355      2.00000
    269      -2.8872      2.00000
    270      -2.8564      2.00000
    271      -2.8218      2.00000
    272      -2.7599      2.00000
    273      -2.7247      2.00000
    274      -2.7011      2.00000
    275      -2.6664      2.00000
    276      -2.5569      2.00000
    277      -2.5008      2.00000
    278      -2.4754      2.00000
    279      -2.4228      2.00000
    280      -1.2084      1.99991
    281       2.5181     -0.00000
    282       3.1361     -0.00000
    283       3.6268     -0.00000
    284       4.0517     -0.00000
    285       4.3535      0.00000
    286       4.4753      0.00000
    287       4.5084      0.00000
    288       4.5396      0.00000
    289       4.6119      0.00000
    290       4.8297      0.00000
    291       4.8548      0.00000
    292       5.1424      0.00000
    293       5.1517      0.00000
    294       5.1798      0.00000
    295       5.2339      0.00000
    296       5.2757      0.00000
    297       5.3409      0.00000
    298       5.3898      0.00000
    299       5.4502      0.00000
    300       5.5056      0.00000
    301       5.6039      0.00000
    302       5.6253      0.00000
    303       5.6995      0.00000
    304       5.7429      0.00000
    305       5.8513      0.00000
    306       5.9064      0.00000
    307       5.9749      0.00000
    308       6.0021      0.00000
    309       6.0708      0.00000
    310       6.1237      0.00000
    311       6.1903      0.00000
    312       6.2143      0.00000
    313       6.2185      0.00000
    314       6.2579      0.00000
    315       6.3182      0.00000
    316       6.3354      0.00000
    317       6.3565      0.00000
    318       6.4055      0.00000
    319       6.4439      0.00000
    320       6.4992      0.00000
    321       6.5275      0.00000
    322       6.5573      0.00000
    323       6.5677      0.00000
    324       6.6042      0.00000
    325       6.6165      0.00000
    326       6.6526      0.00000
    327       6.6817      0.00000
    328       6.7317      0.00000
    329       6.7550      0.00000
    330       6.7939      0.00000
    331       6.8005      0.00000
    332       6.8257      0.00000
    333       6.8479      0.00000
    334       6.8755      0.00000
    335       6.8838      0.00000
    336       6.9334      0.00000
    337       6.9737      0.00000
    338       7.0007      0.00000
    339       7.0451      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4838      2.00000
      2     -21.9882      2.00000
      3     -21.8306      2.00000
      4     -21.7669      2.00000
      5     -21.7232      2.00000
      6     -21.6364      2.00000
      7     -21.5671      2.00000
      8     -21.5335      2.00000
      9     -21.4521      2.00000
     10     -21.4071      2.00000
     11     -21.3794      2.00000
     12     -21.3380      2.00000
     13     -21.3173      2.00000
     14     -21.2911      2.00000
     15     -21.2662      2.00000
     16     -21.2549      2.00000
     17     -21.2232      2.00000
     18     -21.2010      2.00000
     19     -21.0124      2.00000
     20     -20.9976      2.00000
     21     -20.8869      2.00000
     22     -20.8551      2.00000
     23     -20.8284      2.00000
     24     -20.7851      2.00000
     25     -20.7375      2.00000
     26     -20.6982      2.00000
     27     -20.6797      2.00000
     28     -20.6270      2.00000
     29     -20.6135      2.00000
     30     -20.5725      2.00000
     31     -20.4994      2.00000
     32     -20.4630      2.00000
     33     -20.4441      2.00000
     34     -20.4100      2.00000
     35     -20.3438      2.00000
     36     -20.3270      2.00000
     37     -20.2800      2.00000
     38     -20.2410      2.00000
     39     -20.2363      2.00000
     40     -20.2043      2.00000
     41     -20.1893      2.00000
     42     -20.1659      2.00000
     43     -20.1271      2.00000
     44     -20.1055      2.00000
     45     -20.0635      2.00000
     46     -20.0471      2.00000
     47     -20.0348      2.00000
     48     -20.0169      2.00000
     49     -19.9928      2.00000
     50     -19.9915      2.00000
     51     -19.9584      2.00000
     52     -19.9382      2.00000
     53     -19.9010      2.00000
     54     -19.8905      2.00000
     55     -19.8734      2.00000
     56     -19.8356      2.00000
     57     -19.8260      2.00000
     58     -19.7798      2.00000
     59     -19.7675      2.00000
     60     -19.7568      2.00000
     61     -19.7534      2.00000
     62     -19.7416      2.00000
     63     -19.7316      2.00000
     64     -19.7287      2.00000
     65     -19.6663      2.00000
     66     -19.6465      2.00000
     67     -19.5627      2.00000
     68     -19.5412      2.00000
     69     -19.5283      2.00000
     70     -19.1799      2.00000
     71     -11.5401      2.00000
     72     -11.4118      2.00000
     73     -11.2432      2.00000
     74     -11.1020      2.00000
     75     -11.0111      2.00000
     76     -10.9280      2.00000
     77     -10.7249      2.00000
     78     -10.6839      2.00000
     79     -10.6273      2.00000
     80     -10.5984      2.00000
     81     -10.5859      2.00000
     82     -10.5275      2.00000
     83     -10.4331      2.00000
     84     -10.3801      2.00000
     85     -10.0767      2.00000
     86      -9.9663      2.00000
     87      -9.8939      2.00000
     88      -9.8088      2.00000
     89      -9.6561      2.00000
     90      -9.3661      2.00000
     91      -9.3091      2.00000
     92      -9.2334      2.00000
     93      -9.1956      2.00000
     94      -9.1766      2.00000
     95      -9.1703      2.00000
     96      -9.1344      2.00000
     97      -9.1019      2.00000
     98      -8.9869      2.00000
     99      -8.8286      2.00000
    100      -8.7911      2.00000
    101      -8.7465      2.00000
    102      -8.6820      2.00000
    103      -8.6638      2.00000
    104      -8.5735      2.00000
    105      -8.5037      2.00000
    106      -8.3851      2.00000
    107      -8.2957      2.00000
    108      -8.2761      2.00000
    109      -8.1730      2.00000
    110      -8.1345      2.00000
    111      -8.0969      2.00000
    112      -8.0543      2.00000
    113      -8.0305      2.00000
    114      -8.0212      2.00000
    115      -8.0044      2.00000
    116      -7.9862      2.00000
    117      -7.9395      2.00000
    118      -7.9240      2.00000
    119      -7.8825      2.00000
    120      -7.8650      2.00000
    121      -7.8485      2.00000
    122      -7.8339      2.00000
    123      -7.8026      2.00000
    124      -7.7612      2.00000
    125      -7.7471      2.00000
    126      -7.7402      2.00000
    127      -7.7160      2.00000
    128      -7.6813      2.00000
    129      -7.6621      2.00000
    130      -7.6016      2.00000
    131      -7.5786      2.00000
    132      -7.5233      2.00000
    133      -7.4821      2.00000
    134      -7.4689      2.00000
    135      -7.4390      2.00000
    136      -7.4215      2.00000
    137      -7.3383      2.00000
    138      -7.2036      2.00000
    139      -7.1387      2.00000
    140      -7.0289      2.00000
    141      -6.9812      2.00000
    142      -6.7598      2.00000
    143      -6.2376      2.00000
    144      -6.1009      2.00000
    145      -5.9843      2.00000
    146      -5.8847      2.00000
    147      -5.8056      2.00000
    148      -5.7273      2.00000
    149      -5.7176      2.00000
    150      -5.7056      2.00000
    151      -5.6835      2.00000
    152      -5.6462      2.00000
    153      -5.5951      2.00000
    154      -5.5729      2.00000
    155      -5.5333      2.00000
    156      -5.5023      2.00000
    157      -5.4712      2.00000
    158      -5.4055      2.00000
    159      -5.3851      2.00000
    160      -5.3750      2.00000
    161      -5.3603      2.00000
    162      -5.3433      2.00000
    163      -5.3189      2.00000
    164      -5.2784      2.00000
    165      -5.2636      2.00000
    166      -5.2309      2.00000
    167      -5.2102      2.00000
    168      -5.1937      2.00000
    169      -5.1645      2.00000
    170      -5.1483      2.00000
    171      -5.1394      2.00000
    172      -5.0875      2.00000
    173      -5.0755      2.00000
    174      -5.0682      2.00000
    175      -5.0291      2.00000
    176      -5.0170      2.00000
    177      -4.9935      2.00000
    178      -4.9827      2.00000
    179      -4.9344      2.00000
    180      -4.8982      2.00000
    181      -4.8822      2.00000
    182      -4.8614      2.00000
    183      -4.8375      2.00000
    184      -4.7937      2.00000
    185      -4.7862      2.00000
    186      -4.7559      2.00000
    187      -4.7060      2.00000
    188      -4.6971      2.00000
    189      -4.6783      2.00000
    190      -4.6457      2.00000
    191      -4.6376      2.00000
    192      -4.5962      2.00000
    193      -4.5598      2.00000
    194      -4.5319      2.00000
    195      -4.5312      2.00000
    196      -4.5172      2.00000
    197      -4.4981      2.00000
    198      -4.4931      2.00000
    199      -4.4719      2.00000
    200      -4.4431      2.00000
    201      -4.4112      2.00000
    202      -4.3832      2.00000
    203      -4.3736      2.00000
    204      -4.3616      2.00000
    205      -4.3350      2.00000
    206      -4.3179      2.00000
    207      -4.2915      2.00000
    208      -4.2550      2.00000
    209      -4.2521      2.00000
    210      -4.2373      2.00000
    211      -4.1813      2.00000
    212      -4.1769      2.00000
    213      -4.1571      2.00000
    214      -4.1290      2.00000
    215      -4.1072      2.00000
    216      -4.0883      2.00000
    217      -4.0799      2.00000
    218      -4.0679      2.00000
    219      -3.9875      2.00000
    220      -3.9733      2.00000
    221      -3.9253      2.00000
    222      -3.8931      2.00000
    223      -3.8902      2.00000
    224      -3.8712      2.00000
    225      -3.8566      2.00000
    226      -3.8371      2.00000
    227      -3.8302      2.00000
    228      -3.8270      2.00000
    229      -3.8127      2.00000
    230      -3.7671      2.00000
    231      -3.7523      2.00000
    232      -3.7271      2.00000
    233      -3.7080      2.00000
    234      -3.6925      2.00000
    235      -3.6786      2.00000
    236      -3.6402      2.00000
    237      -3.6160      2.00000
    238      -3.5810      2.00000
    239      -3.5631      2.00000
    240      -3.5479      2.00000
    241      -3.5058      2.00000
    242      -3.4636      2.00000
    243      -3.4563      2.00000
    244      -3.4174      2.00000
    245      -3.4095      2.00000
    246      -3.3641      2.00000
    247      -3.3514      2.00000
    248      -3.3415      2.00000
    249      -3.3031      2.00000
    250      -3.2977      2.00000
    251      -3.2893      2.00000
    252      -3.2699      2.00000
    253      -3.2510      2.00000
    254      -3.2192      2.00000
    255      -3.1970      2.00000
    256      -3.1519      2.00000
    257      -3.1343      2.00000
    258      -3.1122      2.00000
    259      -3.1038      2.00000
    260      -3.0904      2.00000
    261      -3.0802      2.00000
    262      -3.0604      2.00000
    263      -3.0351      2.00000
    264      -3.0024      2.00000
    265      -2.9935      2.00000
    266      -2.9774      2.00000
    267      -2.9633      2.00000
    268      -2.9311      2.00000
    269      -2.8916      2.00000
    270      -2.8906      2.00000
    271      -2.8256      2.00000
    272      -2.7963      2.00000
    273      -2.7413      2.00000
    274      -2.6697      2.00000
    275      -2.6294      2.00000
    276      -2.5829      2.00000
    277      -2.5109      2.00000
    278      -2.4826      2.00000
    279      -2.4632      2.00000
    280      -1.2081      1.99934
    281       2.7929     -0.00000
    282       3.5741     -0.00000
    283       3.6662     -0.00000
    284       3.7422     -0.00000
    285       3.9836     -0.00000
    286       4.1874     -0.00000
    287       4.3512      0.00000
    288       4.7225      0.00000
    289       4.7470      0.00000
    290       4.7643      0.00000
    291       4.8394      0.00000
    292       4.8761      0.00000
    293       4.9246      0.00000
    294       5.1068      0.00000
    295       5.1812      0.00000
    296       5.3229      0.00000
    297       5.3871      0.00000
    298       5.4494      0.00000
    299       5.5298      0.00000
    300       5.6119      0.00000
    301       5.6717      0.00000
    302       5.7345      0.00000
    303       5.7646      0.00000
    304       5.7973      0.00000
    305       5.8245      0.00000
    306       5.9081      0.00000
    307       5.9737      0.00000
    308       6.0520      0.00000
    309       6.0785      0.00000
    310       6.1305      0.00000
    311       6.1396      0.00000
    312       6.1709      0.00000
    313       6.2254      0.00000
    314       6.2919      0.00000
    315       6.3105      0.00000
    316       6.3737      0.00000
    317       6.3966      0.00000
    318       6.4310      0.00000
    319       6.5096      0.00000
    320       6.5232      0.00000
    321       6.5407      0.00000
    322       6.5774      0.00000
    323       6.6145      0.00000
    324       6.6481      0.00000
    325       6.6545      0.00000
    326       6.6837      0.00000
    327       6.7269      0.00000
    328       6.7549      0.00000
    329       6.7717      0.00000
    330       6.8063      0.00000
    331       6.8257      0.00000
    332       6.8339      0.00000
    333       6.8506      0.00000
    334       6.8889      0.00000
    335       6.9153      0.00000
    336       6.9334      0.00000
    337       6.9420      0.00000
    338       6.9798      0.00000
    339       7.0438      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.4883      2.00000
      2     -21.9303      2.00000
      3     -21.8737      2.00000
      4     -21.7848      2.00000
      5     -21.7494      2.00000
      6     -21.5912      2.00000
      7     -21.5688      2.00000
      8     -21.5182      2.00000
      9     -21.4911      2.00000
     10     -21.3892      2.00000
     11     -21.3808      2.00000
     12     -21.3588      2.00000
     13     -21.3319      2.00000
     14     -21.3016      2.00000
     15     -21.2664      2.00000
     16     -21.2260      2.00000
     17     -21.2025      2.00000
     18     -21.1371      2.00000
     19     -21.0384      2.00000
     20     -21.0000      2.00000
     21     -20.9275      2.00000
     22     -20.8891      2.00000
     23     -20.8158      2.00000
     24     -20.7994      2.00000
     25     -20.7623      2.00000
     26     -20.7142      2.00000
     27     -20.6657      2.00000
     28     -20.6169      2.00000
     29     -20.5859      2.00000
     30     -20.5482      2.00000
     31     -20.5185      2.00000
     32     -20.4925      2.00000
     33     -20.4453      2.00000
     34     -20.3891      2.00000
     35     -20.3624      2.00000
     36     -20.2984      2.00000
     37     -20.2711      2.00000
     38     -20.2599      2.00000
     39     -20.2343      2.00000
     40     -20.2125      2.00000
     41     -20.2106      2.00000
     42     -20.1569      2.00000
     43     -20.1154      2.00000
     44     -20.0814      2.00000
     45     -20.0645      2.00000
     46     -20.0519      2.00000
     47     -20.0256      2.00000
     48     -20.0012      2.00000
     49     -19.9765      2.00000
     50     -19.9700      2.00000
     51     -19.9248      2.00000
     52     -19.9153      2.00000
     53     -19.9007      2.00000
     54     -19.8867      2.00000
     55     -19.8655      2.00000
     56     -19.8616      2.00000
     57     -19.8418      2.00000
     58     -19.8027      2.00000
     59     -19.7957      2.00000
     60     -19.7909      2.00000
     61     -19.7798      2.00000
     62     -19.7601      2.00000
     63     -19.6899      2.00000
     64     -19.6669      2.00000
     65     -19.6461      2.00000
     66     -19.6257      2.00000
     67     -19.6145      2.00000
     68     -19.5876      2.00000
     69     -19.5177      2.00000
     70     -19.1798      2.00000
     71     -11.5726      2.00000
     72     -11.4634      2.00000
     73     -11.2410      2.00000
     74     -11.0725      2.00000
     75     -10.9126      2.00000
     76     -10.8870      2.00000
     77     -10.7921      2.00000
     78     -10.6959      2.00000
     79     -10.6205      2.00000
     80     -10.5446      2.00000
     81     -10.5329      2.00000
     82     -10.5215      2.00000
     83     -10.4966      2.00000
     84     -10.4708      2.00000
     85     -10.0083      2.00000
     86      -9.9449      2.00000
     87      -9.9170      2.00000
     88      -9.8929      2.00000
     89      -9.4745      2.00000
     90      -9.3660      2.00000
     91      -9.3576      2.00000
     92      -9.2975      2.00000
     93      -9.2387      2.00000
     94      -9.1998      2.00000
     95      -9.1430      2.00000
     96      -9.1322      2.00000
     97      -9.1091      2.00000
     98      -8.9250      2.00000
     99      -8.9026      2.00000
    100      -8.7622      2.00000
    101      -8.6326      2.00000
    102      -8.5824      2.00000
    103      -8.5135      2.00000
    104      -8.4777      2.00000
    105      -8.4272      2.00000
    106      -8.4093      2.00000
    107      -8.3943      2.00000
    108      -8.3735      2.00000
    109      -8.3197      2.00000
    110      -8.2577      2.00000
    111      -8.1988      2.00000
    112      -8.1590      2.00000
    113      -8.0893      2.00000
    114      -8.0391      2.00000
    115      -7.9989      2.00000
    116      -7.9630      2.00000
    117      -7.9399      2.00000
    118      -7.9041      2.00000
    119      -7.8678      2.00000
    120      -7.8583      2.00000
    121      -7.8407      2.00000
    122      -7.8043      2.00000
    123      -7.7850      2.00000
    124      -7.7691      2.00000
    125      -7.7454      2.00000
    126      -7.7330      2.00000
    127      -7.7003      2.00000
    128      -7.6634      2.00000
    129      -7.6370      2.00000
    130      -7.6233      2.00000
    131      -7.6042      2.00000
    132      -7.5248      2.00000
    133      -7.5040      2.00000
    134      -7.4811      2.00000
    135      -7.3984      2.00000
    136      -7.3831      2.00000
    137      -7.3601      2.00000
    138      -7.2679      2.00000
    139      -7.1335      2.00000
    140      -7.0309      2.00000
    141      -7.0005      2.00000
    142      -6.7101      2.00000
    143      -6.2685      2.00000
    144      -6.0711      2.00000
    145      -6.0494      2.00000
    146      -5.9005      2.00000
    147      -5.8077      2.00000
    148      -5.7135      2.00000
    149      -5.6704      2.00000
    150      -5.6379      2.00000
    151      -5.6247      2.00000
    152      -5.6093      2.00000
    153      -5.5608      2.00000
    154      -5.5533      2.00000
    155      -5.5320      2.00000
    156      -5.5052      2.00000
    157      -5.4710      2.00000
    158      -5.4414      2.00000
    159      -5.4231      2.00000
    160      -5.4080      2.00000
    161      -5.3801      2.00000
    162      -5.3470      2.00000
    163      -5.3231      2.00000
    164      -5.2793      2.00000
    165      -5.2330      2.00000
    166      -5.2108      2.00000
    167      -5.1963      2.00000
    168      -5.1725      2.00000
    169      -5.1613      2.00000
    170      -5.1246      2.00000
    171      -5.1027      2.00000
    172      -5.0819      2.00000
    173      -5.0591      2.00000
    174      -5.0362      2.00000
    175      -5.0120      2.00000
    176      -4.9888      2.00000
    177      -4.9587      2.00000
    178      -4.9482      2.00000
    179      -4.9304      2.00000
    180      -4.8739      2.00000
    181      -4.8714      2.00000
    182      -4.8309      2.00000
    183      -4.8173      2.00000
    184      -4.8014      2.00000
    185      -4.7805      2.00000
    186      -4.7658      2.00000
    187      -4.7488      2.00000
    188      -4.7454      2.00000
    189      -4.7035      2.00000
    190      -4.6935      2.00000
    191      -4.6606      2.00000
    192      -4.6580      2.00000
    193      -4.6152      2.00000
    194      -4.5918      2.00000
    195      -4.5769      2.00000
    196      -4.5393      2.00000
    197      -4.5179      2.00000
    198      -4.4944      2.00000
    199      -4.4614      2.00000
    200      -4.4240      2.00000
    201      -4.3999      2.00000
    202      -4.3834      2.00000
    203      -4.3573      2.00000
    204      -4.3482      2.00000
    205      -4.3147      2.00000
    206      -4.2910      2.00000
    207      -4.2572      2.00000
    208      -4.2389      2.00000
    209      -4.2196      2.00000
    210      -4.1936      2.00000
    211      -4.1654      2.00000
    212      -4.1468      2.00000
    213      -4.1430      2.00000
    214      -4.1198      2.00000
    215      -4.0935      2.00000
    216      -4.0743      2.00000
    217      -4.0519      2.00000
    218      -4.0303      2.00000
    219      -4.0163      2.00000
    220      -4.0027      2.00000
    221      -3.9970      2.00000
    222      -3.9495      2.00000
    223      -3.9469      2.00000
    224      -3.9390      2.00000
    225      -3.9109      2.00000
    226      -3.8741      2.00000
    227      -3.8502      2.00000
    228      -3.8184      2.00000
    229      -3.7861      2.00000
    230      -3.7448      2.00000
    231      -3.7243      2.00000
    232      -3.7080      2.00000
    233      -3.6977      2.00000
    234      -3.6701      2.00000
    235      -3.6510      2.00000
    236      -3.6213      2.00000
    237      -3.6144      2.00000
    238      -3.6067      2.00000
    239      -3.5384      2.00000
    240      -3.4993      2.00000
    241      -3.4886      2.00000
    242      -3.4696      2.00000
    243      -3.4414      2.00000
    244      -3.4307      2.00000
    245      -3.4209      2.00000
    246      -3.3512      2.00000
    247      -3.3454      2.00000
    248      -3.3427      2.00000
    249      -3.3238      2.00000
    250      -3.3011      2.00000
    251      -3.2734      2.00000
    252      -3.2548      2.00000
    253      -3.2441      2.00000
    254      -3.2218      2.00000
    255      -3.2016      2.00000
    256      -3.1944      2.00000
    257      -3.1668      2.00000
    258      -3.1441      2.00000
    259      -3.1235      2.00000
    260      -3.1067      2.00000
    261      -3.0839      2.00000
    262      -3.0531      2.00000
    263      -3.0410      2.00000
    264      -3.0057      2.00000
    265      -2.9927      2.00000
    266      -2.9580      2.00000
    267      -2.9386      2.00000
    268      -2.9309      2.00000
    269      -2.9154      2.00000
    270      -2.8879      2.00000
    271      -2.8795      2.00000
    272      -2.7758      2.00000
    273      -2.7215      2.00000
    274      -2.6834      2.00000
    275      -2.6192      2.00000
    276      -2.6098      2.00000
    277      -2.5035      2.00000
    278      -2.4774      2.00000
    279      -2.4454      2.00000
    280      -1.2088      2.00070
    281       2.9841     -0.00000
    282       3.2918     -0.00000
    283       3.6303     -0.00000
    284       3.6754     -0.00000
    285       4.0661     -0.00000
    286       4.0960     -0.00000
    287       4.4487      0.00000
    288       4.6793      0.00000
    289       4.7556      0.00000
    290       4.7863      0.00000
    291       4.8349      0.00000
    292       4.8460      0.00000
    293       5.0430      0.00000
    294       5.1791      0.00000
    295       5.2768      0.00000
    296       5.2988      0.00000
    297       5.3741      0.00000
    298       5.4811      0.00000
    299       5.5366      0.00000
    300       5.5832      0.00000
    301       5.6431      0.00000
    302       5.6556      0.00000
    303       5.7368      0.00000
    304       5.7826      0.00000
    305       5.8668      0.00000
    306       5.8999      0.00000
    307       5.9227      0.00000
    308       5.9768      0.00000
    309       6.0157      0.00000
    310       6.1137      0.00000
    311       6.1754      0.00000
    312       6.2484      0.00000
    313       6.2620      0.00000
    314       6.2923      0.00000
    315       6.3811      0.00000
    316       6.3933      0.00000
    317       6.4150      0.00000
    318       6.4394      0.00000
    319       6.4668      0.00000
    320       6.4876      0.00000
    321       6.5233      0.00000
    322       6.5271      0.00000
    323       6.6011      0.00000
    324       6.6287      0.00000
    325       6.6577      0.00000
    326       6.6733      0.00000
    327       6.7177      0.00000
    328       6.7506      0.00000
    329       6.7593      0.00000
    330       6.7836      0.00000
    331       6.7883      0.00000
    332       6.8288      0.00000
    333       6.8440      0.00000
    334       6.9130      0.00000
    335       6.9232      0.00000
    336       6.9720      0.00000
    337       6.9829      0.00000
    338       7.0293      0.00000
    339       7.0704      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.4725      2.00000
      2     -21.9603      2.00000
      3     -21.8587      2.00000
      4     -21.7568      2.00000
      5     -21.6951      2.00000
      6     -21.6779      2.00000
      7     -21.5827      2.00000
      8     -21.5175      2.00000
      9     -21.4893      2.00000
     10     -21.4556      2.00000
     11     -21.4025      2.00000
     12     -21.3814      2.00000
     13     -21.3188      2.00000
     14     -21.3035      2.00000
     15     -21.2380      2.00000
     16     -21.1921      2.00000
     17     -21.1596      2.00000
     18     -21.1199      2.00000
     19     -21.0913      2.00000
     20     -20.9877      2.00000
     21     -20.9662      2.00000
     22     -20.9294      2.00000
     23     -20.8302      2.00000
     24     -20.8058      2.00000
     25     -20.7408      2.00000
     26     -20.6930      2.00000
     27     -20.6598      2.00000
     28     -20.5942      2.00000
     29     -20.5433      2.00000
     30     -20.5120      2.00000
     31     -20.4837      2.00000
     32     -20.4525      2.00000
     33     -20.4307      2.00000
     34     -20.4017      2.00000
     35     -20.3938      2.00000
     36     -20.3476      2.00000
     37     -20.2738      2.00000
     38     -20.2293      2.00000
     39     -20.2080      2.00000
     40     -20.1578      2.00000
     41     -20.1278      2.00000
     42     -20.1213      2.00000
     43     -20.1028      2.00000
     44     -20.0930      2.00000
     45     -20.0809      2.00000
     46     -20.0709      2.00000
     47     -20.0515      2.00000
     48     -20.0360      2.00000
     49     -19.9998      2.00000
     50     -19.9800      2.00000
     51     -19.9630      2.00000
     52     -19.9402      2.00000
     53     -19.9014      2.00000
     54     -19.8875      2.00000
     55     -19.8695      2.00000
     56     -19.8546      2.00000
     57     -19.8454      2.00000
     58     -19.8072      2.00000
     59     -19.7994      2.00000
     60     -19.7845      2.00000
     61     -19.7634      2.00000
     62     -19.7498      2.00000
     63     -19.7451      2.00000
     64     -19.7283      2.00000
     65     -19.6320      2.00000
     66     -19.6155      2.00000
     67     -19.6096      2.00000
     68     -19.5858      2.00000
     69     -19.5168      2.00000
     70     -19.1799      2.00000
     71     -11.4300      2.00000
     72     -11.2448      2.00000
     73     -11.1845      2.00000
     74     -11.1201      2.00000
     75     -11.0882      2.00000
     76     -10.9104      2.00000
     77     -10.8648      2.00000
     78     -10.8507      2.00000
     79     -10.7795      2.00000
     80     -10.7156      2.00000
     81     -10.5255      2.00000
     82     -10.4426      2.00000
     83     -10.3489      2.00000
     84     -10.3088      2.00000
     85     -10.0351      2.00000
     86     -10.0057      2.00000
     87      -9.8743      2.00000
     88      -9.7443      2.00000
     89      -9.5572      2.00000
     90      -9.4933      2.00000
     91      -9.4683      2.00000
     92      -9.2982      2.00000
     93      -9.2529      2.00000
     94      -9.1506      2.00000
     95      -9.1221      2.00000
     96      -9.0170      2.00000
     97      -8.9384      2.00000
     98      -8.8560      2.00000
     99      -8.8110      2.00000
    100      -8.7840      2.00000
    101      -8.7283      2.00000
    102      -8.7178      2.00000
    103      -8.6683      2.00000
    104      -8.5064      2.00000
    105      -8.4443      2.00000
    106      -8.4225      2.00000
    107      -8.3697      2.00000
    108      -8.3515      2.00000
    109      -8.3201      2.00000
    110      -8.2551      2.00000
    111      -8.1694      2.00000
    112      -8.0989      2.00000
    113      -8.0117      2.00000
    114      -8.0047      2.00000
    115      -7.9806      2.00000
    116      -7.9593      2.00000
    117      -7.9412      2.00000
    118      -7.9276      2.00000
    119      -7.8978      2.00000
    120      -7.8654      2.00000
    121      -7.8379      2.00000
    122      -7.8255      2.00000
    123      -7.7917      2.00000
    124      -7.7831      2.00000
    125      -7.7567      2.00000
    126      -7.7111      2.00000
    127      -7.6951      2.00000
    128      -7.6666      2.00000
    129      -7.6536      2.00000
    130      -7.6291      2.00000
    131      -7.6181      2.00000
    132      -7.5252      2.00000
    133      -7.5118      2.00000
    134      -7.4637      2.00000
    135      -7.4491      2.00000
    136      -7.3987      2.00000
    137      -7.3860      2.00000
    138      -7.1834      2.00000
    139      -7.1568      2.00000
    140      -7.0300      2.00000
    141      -6.9952      2.00000
    142      -6.7585      2.00000
    143      -6.1903      2.00000
    144      -6.0972      2.00000
    145      -5.9897      2.00000
    146      -5.8754      2.00000
    147      -5.7977      2.00000
    148      -5.7739      2.00000
    149      -5.6948      2.00000
    150      -5.6312      2.00000
    151      -5.6172      2.00000
    152      -5.5922      2.00000
    153      -5.5907      2.00000
    154      -5.5442      2.00000
    155      -5.5341      2.00000
    156      -5.5196      2.00000
    157      -5.4675      2.00000
    158      -5.4417      2.00000
    159      -5.3933      2.00000
    160      -5.3564      2.00000
    161      -5.3317      2.00000
    162      -5.3222      2.00000
    163      -5.3133      2.00000
    164      -5.2693      2.00000
    165      -5.2626      2.00000
    166      -5.2470      2.00000
    167      -5.2191      2.00000
    168      -5.2071      2.00000
    169      -5.1906      2.00000
    170      -5.1519      2.00000
    171      -5.1315      2.00000
    172      -5.1024      2.00000
    173      -5.0699      2.00000
    174      -5.0313      2.00000
    175      -5.0174      2.00000
    176      -4.9566      2.00000
    177      -4.9422      2.00000
    178      -4.9302      2.00000
    179      -4.8955      2.00000
    180      -4.8768      2.00000
    181      -4.8671      2.00000
    182      -4.8480      2.00000
    183      -4.8366      2.00000
    184      -4.8219      2.00000
    185      -4.7848      2.00000
    186      -4.7756      2.00000
    187      -4.7565      2.00000
    188      -4.7443      2.00000
    189      -4.7059      2.00000
    190      -4.6778      2.00000
    191      -4.6730      2.00000
    192      -4.6439      2.00000
    193      -4.6106      2.00000
    194      -4.5800      2.00000
    195      -4.5459      2.00000
    196      -4.4939      2.00000
    197      -4.4750      2.00000
    198      -4.4717      2.00000
    199      -4.4309      2.00000
    200      -4.4183      2.00000
    201      -4.3911      2.00000
    202      -4.3766      2.00000
    203      -4.3642      2.00000
    204      -4.3331      2.00000
    205      -4.2952      2.00000
    206      -4.2823      2.00000
    207      -4.2504      2.00000
    208      -4.2295      2.00000
    209      -4.2206      2.00000
    210      -4.2128      2.00000
    211      -4.2049      2.00000
    212      -4.1725      2.00000
    213      -4.1647      2.00000
    214      -4.1571      2.00000
    215      -4.1233      2.00000
    216      -4.0794      2.00000
    217      -4.0565      2.00000
    218      -4.0260      2.00000
    219      -3.9928      2.00000
    220      -3.9809      2.00000
    221      -3.9658      2.00000
    222      -3.9483      2.00000
    223      -3.9244      2.00000
    224      -3.9221      2.00000
    225      -3.8837      2.00000
    226      -3.8730      2.00000
    227      -3.8383      2.00000
    228      -3.8293      2.00000
    229      -3.7939      2.00000
    230      -3.7884      2.00000
    231      -3.7532      2.00000
    232      -3.7372      2.00000
    233      -3.7193      2.00000
    234      -3.6970      2.00000
    235      -3.6796      2.00000
    236      -3.6555      2.00000
    237      -3.6266      2.00000
    238      -3.5937      2.00000
    239      -3.5718      2.00000
    240      -3.5385      2.00000
    241      -3.5314      2.00000
    242      -3.5100      2.00000
    243      -3.4393      2.00000
    244      -3.4080      2.00000
    245      -3.4042      2.00000
    246      -3.3496      2.00000
    247      -3.3368      2.00000
    248      -3.3178      2.00000
    249      -3.3120      2.00000
    250      -3.2678      2.00000
    251      -3.2572      2.00000
    252      -3.2543      2.00000
    253      -3.2163      2.00000
    254      -3.2066      2.00000
    255      -3.1920      2.00000
    256      -3.1635      2.00000
    257      -3.1580      2.00000
    258      -3.1268      2.00000
    259      -3.1235      2.00000
    260      -3.0862      2.00000
    261      -3.0717      2.00000
    262      -3.0486      2.00000
    263      -3.0297      2.00000
    264      -3.0135      2.00000
    265      -2.9968      2.00000
    266      -2.9517      2.00000
    267      -2.9439      2.00000
    268      -2.9383      2.00000
    269      -2.9076      2.00000
    270      -2.8946      2.00000
    271      -2.8875      2.00000
    272      -2.8094      2.00000
    273      -2.7373      2.00000
    274      -2.7289      2.00000
    275      -2.5693      2.00000
    276      -2.5544      2.00000
    277      -2.5332      2.00000
    278      -2.5088      2.00000
    279      -2.4978      2.00000
    280      -1.2085      2.00005
    281       3.1928     -0.00000
    282       3.5216     -0.00000
    283       4.0311     -0.00000
    284       4.0604     -0.00000
    285       4.0952     -0.00000
    286       4.1136     -0.00000
    287       4.1654     -0.00000
    288       4.2163     -0.00000
    289       4.3928      0.00000
    290       4.4879      0.00000
    291       4.6555      0.00000
    292       4.7026      0.00000
    293       4.8449      0.00000
    294       4.9897      0.00000
    295       5.1041      0.00000
    296       5.2135      0.00000
    297       5.3236      0.00000
    298       5.3833      0.00000
    299       5.5010      0.00000
    300       5.6298      0.00000
    301       5.6353      0.00000
    302       5.6917      0.00000
    303       5.6979      0.00000
    304       5.8442      0.00000
    305       5.9695      0.00000
    306       5.9957      0.00000
    307       6.0971      0.00000
    308       6.1185      0.00000
    309       6.1636      0.00000
    310       6.2372      0.00000
    311       6.2490      0.00000
    312       6.2991      0.00000
    313       6.3459      0.00000
    314       6.3617      0.00000
    315       6.3948      0.00000
    316       6.4434      0.00000
    317       6.4709      0.00000
    318       6.4958      0.00000
    319       6.5321      0.00000
    320       6.5545      0.00000
    321       6.5679      0.00000
    322       6.6380      0.00000
    323       6.6612      0.00000
    324       6.6915      0.00000
    325       6.7211      0.00000
    326       6.7508      0.00000
    327       6.7642      0.00000
    328       6.7652      0.00000
    329       6.8153      0.00000
    330       6.8473      0.00000
    331       6.8795      0.00000
    332       6.8866      0.00000
    333       6.9029      0.00000
    334       6.9184      0.00000
    335       6.9572      0.00000
    336       6.9631      0.00000
    337       6.9831      0.00000
    338       7.0004      0.00000
    339       7.0474      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
 19.214  26.813  -0.002  -0.000  -0.001  -0.004  -0.000  -0.002
 26.813  37.421  -0.003  -0.000  -0.002  -0.006  -0.000  -0.003
 -0.002  -0.003   4.284  -0.000   0.000   7.990  -0.001   0.000
 -0.000  -0.000  -0.000   4.284  -0.000  -0.001   7.989  -0.000
 -0.001  -0.002   0.000  -0.000   4.284   0.000  -0.000   7.989
 -0.004  -0.006   7.990  -0.001   0.000  14.910  -0.001   0.000
 -0.000  -0.000  -0.001   7.989  -0.000  -0.001  14.910  -0.001
 -0.002  -0.003   0.000  -0.000   7.989   0.000  -0.001  14.910
 total augmentation occupancy for first ion, spin component:           1
 13.355  -7.077   0.197   0.019   0.075  -0.081  -0.009  -0.033
 -7.077   3.881  -0.115  -0.014  -0.041   0.046   0.006   0.019
  0.197  -0.115   5.978   0.059  -0.120  -1.968  -0.015   0.046
  0.019  -0.014   0.059   6.440   0.022  -0.015  -2.147  -0.009
  0.075  -0.041  -0.120   0.022   5.975   0.046  -0.009  -1.964
 -0.081   0.046  -1.968  -0.015   0.046   0.667   0.005  -0.017
 -0.009   0.006  -0.015  -2.147  -0.009   0.005   0.736   0.003
 -0.033   0.019   0.046  -0.009  -1.964  -0.017   0.003   0.666


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   483.59719   483.59719   483.59719
  Ewald   57982.69370 57808.09194-69481.82949   -52.45743   452.50465  -213.29947
  Hartree 67886.59170 67504.60493-57167.37505    10.83114   478.81845  -143.51181
  E(xc)   -2611.05890 -2609.75297 -2611.24835     0.69722    -0.13855    -0.48216
  Local  ************************118743.86224    54.33362  -952.25027   323.02393
  n-local  -799.89168  -794.50641  -780.90418   -10.71761    -4.29834     0.79714
  augment   334.97984   332.20314   329.78227     0.41342     1.72409     2.02601
  Kinetic 10527.82713 10481.58839 10443.86163     4.15580    25.77219    28.76574
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -16.4507025    -23.9917174    -40.2537302      7.2561669      2.1322214     -2.6806165
  in kB      -11.8484809    -17.2798338    -28.9924125      5.2261935      1.5357147     -1.9306916
  external PRESSURE =     -19.3735757 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
 -----------------------------------------------------------------------------------------------
   0.490E+01 0.114E+02 0.741E+02   -.439E+01 -.105E+02 -.740E+02   -.471E+00 -.790E+00 -.166E-01   -.519E-04 -.114E-03 -.237E-03
   0.235E+01 0.786E+01 0.232E+03   -.250E+01 -.765E+01 -.232E+03   0.766E-01 -.262E+00 -.295E+00   0.879E-05 -.387E-04 0.210E-03
   0.448E+02 0.568E+02 -.458E+03   -.447E+02 -.580E+02 0.458E+03   -.118E+00 0.121E+01 0.320E+00   0.583E-04 -.223E-03 0.403E-03
   0.244E+01 -.906E+01 0.509E+03   -.276E+01 0.117E+02 -.510E+03   0.314E+00 -.271E+01 0.147E+01   0.625E-05 -.276E-04 0.136E-03
   0.179E+02 -.499E+00 -.764E+02   -.151E+02 0.186E+01 0.770E+02   -.291E+01 -.819E+00 -.121E+01   -.102E-03 -.453E-04 -.426E-03
   0.816E+01 0.297E+00 0.376E+03   -.798E+01 -.110E+00 -.376E+03   -.184E+00 -.173E+00 0.301E+00   -.302E-04 -.583E-04 0.439E-03
   -.604E+01 0.420E+01 -.215E+03   -.501E+00 -.140E+01 0.216E+03   0.650E+01 -.286E+01 -.804E+00   0.374E-04 -.282E-04 -.124E-03
   -.444E+00 -.427E-01 0.750E+02   0.318E+00 -.118E+00 -.748E+02   0.207E-01 -.304E-01 0.177E-01   -.134E-04 0.873E-04 -.188E-03
   -.306E+00 0.556E+01 0.228E+03   0.166E+00 -.521E+01 -.228E+03   0.962E-01 -.343E+00 -.258E+00   0.122E-04 0.167E-04 0.240E-03
   0.268E+02 -.654E+02 -.454E+03   -.291E+02 0.646E+02 0.454E+03   0.228E+01 0.788E+00 0.887E+00   0.293E-04 0.276E-03 0.729E-03
   0.323E+01 -.146E+02 0.510E+03   -.346E+01 0.172E+02 -.511E+03   0.227E+00 -.262E+01 0.162E+01   -.139E-04 0.201E-03 0.290E-04
   0.880E+01 -.102E+01 -.104E+03   -.837E+01 0.593E-01 0.103E+03   0.327E-01 0.578E+00 0.112E+01   -.112E-03 0.518E-04 -.309E-03
   0.663E+01 -.220E+01 0.374E+03   -.657E+01 0.218E+01 -.375E+03   -.718E-01 -.210E-01 0.386E+00   -.437E-04 0.937E-04 0.424E-03
   0.525E+01 0.236E+02 -.271E+03   -.458E+01 -.219E+02 0.272E+03   -.677E+00 -.156E+01 -.147E+01   0.405E-04 0.209E-04 -.607E-04
   -.412E+01 -.148E+01 0.822E+02   0.418E+01 0.103E+01 -.827E+02   -.433E-01 0.411E+00 0.264E+00   0.622E-04 -.104E-03 -.209E-03
   -.653E+01 0.637E+01 0.228E+03   0.652E+01 -.609E+01 -.228E+03   0.808E-01 -.305E+00 0.258E+00   -.988E-05 -.202E-04 0.223E-03
   -.480E+02 0.871E+02 -.498E+03   0.449E+02 -.834E+02 0.495E+03   0.315E+01 -.369E+01 0.263E+01   -.163E-04 -.152E-03 0.205E-03
   -.597E+01 -.427E+01 0.512E+03   0.557E+01 0.708E+01 -.513E+03   0.437E+00 -.282E+01 0.158E+01   0.613E-05 -.835E-04 0.222E-03
   0.120E+01 -.164E+02 -.636E+02   -.193E+01 0.177E+02 0.631E+02   0.475E+00 -.388E+00 0.324E+00   0.105E-03 -.309E-04 -.447E-03
   -.127E+01 0.737E+00 0.381E+03   0.131E+01 -.698E+00 -.381E+03   -.190E-01 0.262E-01 -.323E+00   0.266E-04 -.782E-04 0.446E-03
   -.121E+02 -.252E+02 -.229E+03   0.148E+02 0.245E+02 0.227E+03   -.267E+01 0.692E+00 0.180E+01   0.155E-04 -.209E-04 -.166E-03
   -.259E+01 -.873E+01 0.754E+02   0.240E+01 0.772E+01 -.751E+02   0.123E+00 0.924E+00 -.189E+00   0.419E-04 0.941E-04 -.179E-03
   -.255E-01 0.448E+01 0.233E+03   0.414E+00 -.426E+01 -.233E+03   -.316E+00 -.202E+00 0.250E+00   -.245E-04 0.253E-04 0.238E-03
   -.413E+02 -.777E+02 -.479E+03   0.369E+02 0.790E+02 0.482E+03   0.434E+01 -.138E+01 -.301E+01   -.422E-04 0.134E-03 0.634E-03
   -.671E+01 -.684E+01 0.513E+03   0.618E+01 0.963E+01 -.514E+03   0.571E+00 -.280E+01 0.160E+01   -.604E-05 0.184E-03 0.122E-03
   -.386E+01 0.446E+01 -.103E+03   0.273E+01 -.596E+01 0.102E+03   0.151E+01 0.831E+00 0.254E+01   0.874E-04 0.200E-05 -.337E-03
   -.266E+01 -.645E+01 0.386E+03   0.245E+01 0.608E+01 -.386E+03   0.211E+00 0.373E+00 -.547E-01   0.279E-04 0.112E-03 0.443E-03
   -.202E+02 0.924E+01 -.282E+03   0.182E+02 -.108E+02 0.281E+03   0.201E+01 0.152E+01 0.111E+01   -.379E-04 0.183E-04 -.112E-03
   -.279E+02 0.235E+02 -.558E+03   0.315E+02 -.228E+02 0.556E+03   -.355E+01 -.705E+00 0.215E+01   0.314E-04 0.183E-03 0.706E-03
   -.161E+01 0.711E+02 -.575E+03   -.488E+00 -.697E+02 0.572E+03   0.209E+01 -.139E+01 0.282E+01   -.628E-04 -.104E-03 0.681E-03
   0.191E+02 -.117E+02 -.559E+03   -.166E+02 0.135E+02 0.558E+03   -.266E+01 -.171E+01 0.455E+00   -.960E-04 0.264E-03 0.101E-02
   0.767E+02 -.484E+02 0.904E+03   -.966E+02 0.415E+02 -.929E+03   0.198E+02 0.691E+01 0.256E+02   0.559E-04 -.315E-03 -.250E-03
   0.511E+02 -.237E+02 -.116E+03   -.616E+02 0.359E+02 0.129E+03   0.104E+02 -.122E+02 -.125E+02   -.266E-03 -.198E-03 -.479E-03
   0.108E+03 0.540E+01 0.459E+03   -.132E+03 -.712E+01 -.458E+03   0.240E+02 0.171E+01 -.228E+00   0.496E-05 -.974E-04 0.583E-03
   0.915E+02 0.987E+02 -.341E+03   -.101E+03 -.109E+03 0.322E+03   0.990E+01 0.985E+01 0.193E+02   -.649E-04 -.447E-03 0.157E-03
   -.377E+02 0.794E+02 0.864E+03   0.312E+02 -.109E+03 -.849E+03   0.656E+01 0.291E+02 -.144E+02   0.572E-04 -.818E-04 -.485E-03
   -.615E+02 -.288E+02 0.714E+02   0.799E+02 0.385E+02 -.804E+02   -.184E+02 -.982E+01 0.893E+01   -.178E-03 -.195E-03 -.566E-03
   -.857E+02 0.648E+01 0.448E+03   0.107E+03 -.905E+01 -.448E+03   -.211E+02 0.250E+01 -.534E-01   0.663E-05 -.122E-03 0.629E-03
   0.356E+02 -.270E+02 -.620E+03   -.293E+02 0.140E+02 0.635E+03   -.623E+01 0.131E+02 -.152E+02   0.116E-04 0.289E-03 0.632E-03
   0.167E+02 0.975E+02 0.709E+03   -.203E+02 -.121E+03 -.714E+03   0.369E+01 0.230E+02 0.439E+01   -.477E-04 -.262E-05 0.590E-03
   0.639E+02 -.114E+02 -.902E+02   -.778E+02 0.875E+01 0.747E+02   0.134E+02 0.200E+01 0.166E+02   0.248E-03 -.231E-04 -.813E-03
   0.168E+02 -.936E+02 0.642E+03   -.186E+02 0.115E+03 -.637E+03   0.176E+01 -.212E+02 -.441E+01   -.105E-03 -.127E-03 0.515E-03
   0.469E+02 -.950E+02 -.327E+03   -.517E+02 0.113E+03 0.343E+03   0.476E+01 -.178E+02 -.161E+02   -.187E-03 -.738E-04 -.514E-03
   -.212E+02 0.980E+02 0.160E+03   0.281E+02 -.120E+03 -.151E+03   -.681E+01 0.217E+02 -.895E+01   0.832E-05 -.753E-04 -.120E-03
   0.755E+02 0.886E+02 -.864E+03   -.786E+02 -.723E+02 0.894E+03   0.308E+01 -.163E+02 -.301E+02   0.222E-03 -.399E-03 0.679E-03
   -.255E+02 -.453E+02 0.304E+03   0.320E+02 0.585E+02 -.314E+03   -.654E+01 -.132E+02 0.107E+02   -.784E-04 -.198E-03 0.118E-03
   -.551E+02 0.110E+03 -.960E+03   0.578E+02 -.117E+03 0.982E+03   -.260E+01 0.666E+01 -.229E+02   0.148E-04 0.163E-03 0.753E-03
   0.901E+02 -.466E+02 0.893E+03   -.116E+03 0.421E+02 -.913E+03   0.262E+02 0.445E+01 0.205E+02   0.239E-03 -.381E-03 0.222E-04
   0.723E+02 -.457E+02 -.684E+02   -.876E+02 0.549E+02 0.777E+02   0.150E+02 -.900E+01 -.981E+01   -.114E-03 0.191E-03 -.550E-03
   0.103E+03 -.295E+00 0.456E+03   -.127E+03 -.117E+01 -.456E+03   0.241E+02 0.151E+01 -.428E+00   0.377E-04 0.128E-03 0.623E-03
   -.655E+02 -.158E+02 -.449E+03   0.834E+02 0.454E+01 0.437E+03   -.179E+02 0.112E+02 0.114E+02   0.571E-04 0.477E-03 0.272E-03
   -.456E+02 0.852E+02 0.861E+03   0.398E+02 -.114E+03 -.845E+03   0.583E+01 0.288E+02 -.158E+02   0.134E-03 0.353E-03 -.624E-03
   -.518E+02 -.413E+02 0.601E+02   0.664E+02 0.518E+02 -.709E+02   -.146E+02 -.103E+02 0.108E+02   -.163E-03 0.190E-03 -.276E-03
   -.892E+02 0.392E+01 0.448E+03   0.111E+03 -.565E+01 -.447E+03   -.219E+02 0.171E+01 -.169E+00   -.965E-05 0.523E-04 0.668E-03
   -.630E+02 0.768E+02 -.702E+03   0.832E+02 -.844E+02 0.719E+03   -.202E+02 0.761E+01 -.169E+02   -.112E-04 -.169E-03 0.469E-03
   0.990E+01 0.948E+02 0.694E+03   -.121E+02 -.118E+03 -.697E+03   0.224E+01 0.232E+02 0.249E+01   -.595E-04 0.292E-03 0.533E-03
   0.486E+02 0.302E+02 -.144E+03   -.606E+02 -.335E+02 0.127E+03   0.122E+02 0.331E+01 0.172E+02   0.133E-03 0.741E-04 -.408E-03
   0.183E+02 -.985E+02 0.648E+03   -.200E+02 0.120E+03 -.644E+03   0.163E+01 -.211E+02 -.374E+01   -.143E-03 0.118E-03 0.436E-03
   0.567E+02 0.208E+02 -.405E+03   -.686E+02 -.211E+02 0.421E+03   0.119E+02 0.381E+00 -.163E+02   -.112E-03 0.993E-04 -.304E-03
   -.356E+02 0.763E+02 0.132E+03   0.450E+02 -.955E+02 -.118E+03   -.933E+01 0.191E+02 -.132E+02   0.290E-04 0.121E-03 -.142E-03
   -.413E+02 -.395E+02 0.346E+03   0.521E+02 0.500E+02 -.362E+03   -.109E+02 -.104E+02 0.159E+02   -.472E-04 0.468E-04 0.270E-03
   -.104E+03 -.608E+02 -.959E+03   0.114E+03 0.684E+02 0.984E+03   -.101E+02 -.765E+01 -.253E+02   0.114E-03 0.246E-03 0.147E-02
   0.683E+02 -.482E+02 0.910E+03   -.897E+02 0.415E+02 -.935E+03   0.214E+02 0.665E+01 0.249E+02   0.539E-04 -.294E-03 -.160E-03
   0.527E+02 -.162E+02 -.116E+03   -.658E+02 0.299E+02 0.130E+03   0.132E+02 -.138E+02 -.143E+02   0.265E-03 -.231E-03 -.605E-03
   0.599E+02 0.410E+02 0.546E+03   -.762E+02 -.518E+02 -.558E+03   0.162E+02 0.108E+02 0.122E+02   0.883E-04 -.903E-04 0.727E-03
   -.218E+02 0.110E+03 -.355E+03   0.116E+02 -.124E+03 0.336E+03   0.102E+02 0.139E+02 0.185E+02   0.231E-03 -.349E-03 -.172E-03
   -.579E+02 0.822E+02 0.857E+03   0.546E+02 -.111E+03 -.841E+03   0.332E+01 0.289E+02 -.166E+02   0.264E-03 -.153E-03 -.323E-03
   -.790E+02 -.454E+02 0.118E+03   0.970E+02 0.568E+02 -.132E+03   -.180E+02 -.115E+02 0.136E+02   0.631E-04 -.167E-03 -.519E-03
   -.327E+02 0.437E+02 0.345E+03   0.399E+02 -.561E+02 -.330E+03   -.715E+01 0.123E+02 -.156E+02   -.150E-04 -.123E-03 0.453E-03
   -.863E+02 -.103E+03 -.496E+03   0.969E+02 0.127E+03 0.490E+03   -.107E+02 -.233E+02 0.618E+01   -.159E-03 -.353E-04 0.384E-03
   0.104E+00 0.701E+02 0.697E+03   0.323E+00 -.869E+02 -.701E+03   -.382E+00 0.167E+02 0.369E+01   0.705E-04 -.986E-04 0.535E-03
   0.751E+01 0.642E+02 -.126E+03   -.120E+02 -.807E+02 0.112E+03   0.554E+01 0.162E+02 0.124E+02   -.265E-03 -.224E-03 -.335E-03
   0.541E+01 -.822E+02 0.644E+03   -.823E+01 0.102E+03 -.639E+03   0.278E+01 -.197E+02 -.487E+01   0.376E-04 -.181E-03 0.638E-03
   -.876E+01 -.143E+03 -.315E+03   0.114E+01 0.164E+03 0.329E+03   0.762E+01 -.210E+02 -.135E+02   0.244E-03 0.284E-04 -.484E-03
   -.313E+02 0.592E+02 0.148E+03   0.365E+02 -.744E+02 -.136E+03   -.527E+01 0.152E+02 -.118E+02   -.261E-04 -.420E-04 0.222E-04
   0.150E+02 0.213E+03 -.911E+03   -.209E+02 -.238E+03 0.926E+03   0.587E+01 0.246E+02 -.155E+02   -.128E-03 -.414E-03 0.796E-03
   -.146E+02 -.614E+02 0.291E+03   0.180E+02 0.777E+02 -.300E+03   -.332E+01 -.163E+02 0.909E+01   0.842E-04 -.149E-03 0.136E-03
   0.748E+02 0.112E+03 -.101E+04   -.883E+02 -.113E+03 0.104E+04   0.135E+02 0.125E+01 -.298E+02   0.933E-04 -.429E-03 0.133E-02
   0.702E+02 -.466E+02 0.906E+03   -.924E+02 0.408E+02 -.930E+03   0.222E+02 0.588E+01 0.240E+02   -.491E-04 -.394E-03 0.989E-04
   0.470E+02 -.596E+02 -.109E+03   -.582E+02 0.718E+02 0.124E+03   0.109E+02 -.121E+02 -.154E+02   0.257E-03 0.217E-03 -.675E-03
   0.623E+02 0.447E+02 0.564E+03   -.782E+02 -.567E+02 -.578E+03   0.159E+02 0.120E+02 0.140E+02   0.613E-04 0.880E-04 0.798E-03
   -.389E+02 0.437E+00 -.497E+03   0.440E+02 -.153E+02 0.487E+03   -.510E+01 0.149E+02 0.108E+02   -.156E-03 0.334E-03 0.455E-03
   -.555E+02 0.822E+02 0.857E+03   0.511E+02 -.111E+03 -.841E+03   0.441E+01 0.289E+02 -.165E+02   0.145E-03 0.374E-03 -.389E-03
   -.600E+02 -.364E+02 0.815E+02   0.751E+02 0.484E+02 -.945E+02   -.151E+02 -.119E+02 0.130E+02   0.448E-05 0.152E-03 -.206E-03
   -.509E+02 0.348E+02 0.360E+03   0.615E+02 -.466E+02 -.346E+03   -.106E+02 0.118E+02 -.133E+02   0.163E-04 0.132E-03 0.519E-03
   -.105E+03 0.593E+02 -.652E+03   0.123E+03 -.672E+02 0.660E+03   -.181E+02 0.796E+01 -.759E+01   -.958E-04 -.255E-03 0.968E-04
   0.461E+01 0.490E+02 0.702E+03   -.466E+01 -.641E+02 -.706E+03   0.116E+00 0.150E+02 0.391E+01   0.843E-04 0.343E-03 0.424E-03
   0.433E+02 0.615E+02 -.176E+03   -.568E+02 -.764E+02 0.160E+03   0.129E+02 0.154E+02 0.172E+02   -.501E-04 0.250E-03 -.504E-03
   0.109E+01 -.922E+02 0.656E+03   -.327E+01 0.113E+03 -.652E+03   0.213E+01 -.205E+02 -.387E+01   0.671E-04 0.143E-03 0.505E-03
   0.257E+02 0.180E+02 -.391E+03   -.362E+02 -.119E+02 0.403E+03   0.105E+02 -.605E+01 -.122E+02   0.124E-03 -.108E-04 -.286E-03
   -.361E+02 0.226E+02 0.128E+03   0.459E+02 -.300E+02 -.114E+03   -.978E+01 0.743E+01 -.144E+02   -.906E-04 0.122E-03 -.239E-05
   0.376E+02 -.825E+02 -.605E+03   -.460E+02 0.787E+02 0.579E+03   0.848E+01 0.381E+01 0.258E+02   0.848E-04 0.549E-03 0.121E-02
   -.230E+02 -.529E+02 0.302E+03   0.286E+02 0.660E+02 -.314E+03   -.562E+01 -.131E+02 0.114E+02   0.690E-04 0.953E-04 0.289E-03
   0.921E+02 -.144E+03 -.862E+03   -.103E+03 0.158E+03 0.880E+03   0.113E+02 -.136E+02 -.180E+02   -.180E-03 0.535E-03 0.157E-02
   -.185E+01 0.979E+02 -.966E+03   0.661E+01 -.104E+03 0.985E+03   -.470E+01 0.571E+01 -.200E+02   -.117E-03 0.677E-04 0.153E-02
   0.602E+01 0.184E+02 -.476E+03   -.290E+02 0.922E+00 0.468E+03   0.230E+02 -.194E+02 0.802E+01   0.157E-03 -.286E-03 0.375E-03
   -.732E+02 -.165E+03 -.949E+03   0.968E+02 0.156E+03 0.977E+03   -.237E+02 0.913E+01 -.285E+02   -.296E-03 -.310E-03 0.792E-03
   -.919E+02 0.891E+01 -.926E+03   0.114E+03 0.220E+02 0.935E+03   -.223E+02 -.310E+02 -.933E+01   -.102E-03 0.210E-03 0.178E-02
   0.995E+02 -.160E+03 -.740E+03   -.112E+03 0.188E+03 0.717E+03   0.120E+02 -.274E+02 0.225E+02   0.136E-03 0.304E-03 0.142E-02
   -.417E+02 -.266E+02 -.930E+03   0.151E+02 0.344E+02 0.956E+03   0.266E+02 -.773E+01 -.258E+02   -.151E-03 0.213E-03 0.143E-02
   0.133E+03 -.858E+02 -.713E+03   -.168E+03 0.916E+02 0.745E+03   0.342E+02 -.547E+01 -.324E+02   -.646E-03 0.185E-03 0.104E-02
   -.121E+02 -.496E+02 0.134E+03   0.142E+02 0.565E+02 -.133E+03   -.212E+01 -.686E+01 -.533E+00   -.125E-04 -.676E-04 -.497E-04
   -.436E+02 -.176E+02 0.210E+03   0.474E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.708E+01   0.323E-05 -.192E-04 -.138E-03
   -.196E+02 -.466E+02 0.140E+03   0.227E+02 0.532E+02 -.140E+03   -.307E+01 -.656E+01 0.131E+00   0.898E-05 -.314E-04 -.331E-04
   -.430E+02 -.137E+02 0.210E+03   0.467E+02 0.157E+02 -.217E+03   -.373E+01 -.196E+01 0.721E+01   0.222E-04 0.562E-04 -.212E-03
   -.145E+02 -.493E+02 0.135E+03   0.167E+02 0.561E+02 -.135E+03   -.229E+01 -.675E+01 -.475E+00   0.452E-05 -.452E-04 -.314E-04
   -.410E+02 -.153E+02 0.212E+03   0.443E+02 0.174E+02 -.220E+03   -.327E+01 -.211E+01 0.739E+01   0.578E-05 -.475E-04 -.583E-04
   -.170E+02 -.484E+02 0.136E+03   0.196E+02 0.551E+02 -.136E+03   -.259E+01 -.670E+01 -.325E+00   -.184E-04 -.131E-04 -.901E-05
   -.419E+02 -.148E+02 0.212E+03   0.453E+02 0.167E+02 -.219E+03   -.338E+01 -.199E+01 0.737E+01   0.740E-05 0.639E-04 -.131E-03
   -.355E+02 0.361E+02 -.270E+02   0.414E+02 -.387E+02 0.226E+02   -.594E+01 0.263E+01 0.430E+01   0.272E-04 -.535E-04 -.154E-04
   0.440E+02 0.549E+02 -.983E+02   -.498E+02 -.595E+02 0.951E+02   0.580E+01 0.465E+01 0.318E+01   -.198E-04 -.939E-04 0.446E-04
   0.437E+02 -.789E+02 -.146E+03   -.483E+02 0.858E+02 0.146E+03   0.463E+01 -.690E+01 0.452E+00   -.891E-04 -.407E-04 0.136E-03
   -.237E+02 0.753E+02 -.164E+03   0.261E+02 -.831E+02 0.165E+03   -.234E+01 0.779E+01 -.579E+00   0.379E-04 0.409E-05 0.272E-03
   0.334E+02 0.265E+01 -.202E+03   -.375E+02 -.573E+01 0.209E+03   0.415E+01 0.310E+01 -.647E+01   0.299E-05 0.234E-04 0.342E-03
   -.911E+02 0.147E+01 -.161E+03   0.995E+02 -.153E+01 0.163E+03   -.828E+01 0.122E+00 -.119E+01   -.476E-04 0.423E-04 0.179E-03
   -.627E+02 0.106E+01 -.133E+03   0.709E+02 -.301E+01 0.135E+03   -.809E+01 0.187E+01 -.113E+01   -.155E-03 0.388E-04 0.133E-03
   0.280E+02 -.303E+02 -.649E+02   -.289E+02 0.309E+02 0.577E+02   0.663E+00 -.547E+00 0.778E+01   -.874E-04 0.501E-04 0.299E-03
 -----------------------------------------------------------------------------------------------
   -.141E+03 -.368E+02 0.100E+03   -.110E-12 -.142E-12 -.156E-11   0.141E+03 0.369E+02 -.100E+03   -.415E-03 0.544E-03 0.241E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.24038      1.25116      9.04017         0.040941      0.112635      0.016965
      3.63426      1.19171      7.19257        -0.080414     -0.055434     -0.099712
      2.91693      0.85041     14.23588        -0.004589      0.019799     -0.008398
      0.97123      3.85722      3.50329        -0.010797     -0.026856     -0.042995
      0.90298      3.70573     10.83359        -0.040111      0.541300     -0.594578
      3.41744      3.59745      5.35298        -0.004861      0.013324     -0.098013
      3.35600      3.36104     12.55903        -0.049075     -0.062696     -0.038873
      1.24822      6.13428      8.94548        -0.105493     -0.191755      0.230617
      3.69168      6.06675      7.18110        -0.044035      0.003761      0.025577
      3.28984      5.74494     14.49948         0.007607     -0.034382      0.032519
      1.09875      8.71490      3.43082        -0.001444     -0.013395     -0.057242
      0.85291      8.51974     10.85694         0.458267     -0.385275     -0.042680
      3.49687      8.47842      5.34982        -0.015309     -0.037712     -0.102144
      3.37521      8.15012     12.63455        -0.008719      0.077281     -0.015777
      6.08082      1.67149      9.05690         0.023809     -0.041353     -0.247269
      8.46497      0.94761      7.21716         0.067940     -0.032148     -0.138024
      7.93311      1.20083     14.45594         0.025183     -0.018276      0.003979
      5.80672      3.57953      3.47663         0.042623     -0.014139     -0.030408
      5.83939      4.12208     10.79654        -0.260505      0.869875     -0.212744
      8.24510      3.37049      5.37307         0.018109      0.064828     -0.101421
      8.17318      3.45810     12.55798         0.012667      0.014072      0.020189
      6.15272      6.59847      9.01979        -0.058394     -0.093743      0.090519
      8.52731      5.87548      7.14392         0.071943      0.016349      0.007902
      8.01986      6.37282     15.19737        -0.063261      0.002716      0.005257
      5.87792      8.45681      3.45466         0.041249     -0.007769     -0.019322
      5.74215      8.99612     10.84903         0.380115     -0.662874      0.576946
      8.34349      8.26946      5.30158        -0.000137      0.008385     -0.124733
      8.20697      8.35787     12.75386         0.024149      0.013812     -0.004182
      9.42718      3.77096     15.24849        -0.012675     -0.007459     -0.005201
      5.27942      2.06796     15.16272        -0.007893      0.024998     -0.004358
      5.61987      4.96121     16.20272        -0.143600      0.040915     -0.184766
      0.68906      0.15158      2.41805        -0.010977     -0.018676      0.026115
      0.78567      0.28331     10.26951        -0.075819     -0.058812      0.071780
      2.92915      2.34931      6.28508         0.006086      0.001174      0.045254
      2.89229      1.80832     12.90634        -0.018213     -0.003746      0.044385
      1.49618      2.62137      2.51760         0.004049      0.039850      0.017302
      1.51343      2.69829      9.71899        -0.031184     -0.182133     -0.073476
      4.06631      4.77389      6.27283         0.022949     -0.068359     -0.002389
      3.49613      4.24242     13.93047         0.086633      0.014320      0.053159
      4.52441      3.01355      4.30959         0.028998     -0.022790      0.020831
      4.36128      3.65678     11.25752        -0.442822     -0.652856      1.124781
      2.16173      4.24702      4.55125        -0.035694      0.019694      0.028068
      1.93078      3.97131     12.02505         0.005008      0.027000     -0.020057
      2.59657      0.68791      8.34404         0.014513     -0.006378      0.000146
      1.44101      0.68626     14.90514         0.019594     -0.004017      0.015981
      0.12807      1.41329      7.87155        -0.026497      0.020973     -0.002918
      8.71966      2.26488     15.44223         0.026996      0.000092     -0.018596
      0.48642      5.07362      2.56712        -0.004968     -0.018816      0.031195
      0.68239      5.13945     10.10047        -0.293213      0.164025     -0.477239
      2.99592      7.23511      6.28094        -0.012686      0.046992     -0.001006
      3.77268      6.71068     13.26563        -0.005131     -0.061959     -0.020346
      1.60715      7.43449      2.49554         0.002891      0.005337      0.028557
      1.39514      7.58721      9.65202        -0.060741      0.130793     -0.049669
      4.10124      9.67208      6.28252         0.020974     -0.019723      0.034586
      3.64556      9.20197     13.84240         0.002303      0.023556      0.009781
      4.63566      7.89038      4.34491         0.010600      0.003911      0.039788
      4.27747      8.48321     11.32740         0.192932     -0.043695     -0.064047
      2.26703      9.11407      4.49902        -0.012611      0.025374      0.041823
      1.82152      8.34365     12.16540         0.003759      0.051704     -0.003076
      2.69151      5.62938      8.39388         0.068028      0.018121     -0.066831
      0.27148      6.26216      7.65740        -0.017572      0.059210     -0.080485
      9.01956      5.23244     15.92918        -0.034508     -0.041621     -0.028662
      5.42859      9.62889      2.44543         0.011862     -0.013910      0.018563
      5.59987      0.78541     10.34024         0.074558     -0.062904      0.266195
      7.95691      1.90265      6.00586        -0.025940      0.017867      0.051922
      7.65270      1.98044     13.04120        -0.015419     -0.014755      0.004165
      6.33020      2.31104      2.53359        -0.014441      0.025648      0.014089
      6.41125      3.16724      9.60722         0.084931     -0.052490      0.210843
      8.55761      4.33848      6.64003        -0.013955     -0.087275     -0.025889
      9.02090      4.18361     13.72039         0.017856     -0.007105      0.016703
      9.49345      3.21236      4.35201         0.045491     -0.033666      0.011321
      9.21417      3.18482     11.40914         1.091846     -0.325553     -1.754984
      6.97112      3.95283      4.55476        -0.038565      0.012392      0.022922
      6.87562      4.25147     12.05000         0.004731      0.002137      0.010250
      7.38561      0.95345      8.42688        -0.096064      0.026704      0.094929
      6.50280      0.93760     15.22900        -0.013452     -0.005701     -0.033672
      4.94423      1.81539      7.91366         0.083830      0.015987      0.101816
      3.80980      1.46248     15.48176         0.006659      0.005607     -0.023797
      5.39188      4.76836      2.47371        -0.006102     -0.005840     -0.001415
      5.71996      5.64559     10.25988        -0.202005      0.061640     -0.334473
      8.04192      6.78240      5.88734        -0.034366      0.038347      0.011162
      8.25626      7.01580     13.69408         0.023649     -0.028111      0.023856
      6.37031      7.17392      2.51569         0.011965      0.021391      0.019855
      6.31022      8.09821      9.62411        -0.008624      0.138679     -0.029079
      8.65981      9.20799      6.59356         0.011948     -0.016421      0.033050
      8.64848      9.55256     13.90667        -0.015266      0.017077     -0.028975
      9.59077      8.13619      4.28109         0.057636     -0.027417      0.028360
      9.11864      8.07752     11.38299        -0.597213      0.568637      1.457493
      7.07350      8.86620      4.48648        -0.048266      0.039525      0.008316
      6.75234      8.83241     12.16371         0.023440      0.005426      0.026567
      7.55532      6.06459      8.42570        -0.029438     -0.005069      0.007589
      6.61566      5.54790     15.04657         0.012791      0.018507     -0.025295
      5.06044      6.64361      7.82687         0.016835      0.024749     -0.034135
      4.19258      5.71456     15.89182         0.140493     -0.032117      0.042323
      5.56525      3.32640     16.13534         0.056700      0.075867     -0.019549
      5.23560      2.52331     13.57382         0.008024     -0.058952     -0.031548
      8.04913      7.53354     16.35375        -0.041786     -0.074952     -0.057525
      1.20906      3.55617     15.74958         0.010860     -0.028723      0.009965
      1.81656      6.32191     14.88320        -0.067426     -0.038785     -0.003089
      6.16657      5.33076     17.70235        -0.013536      0.006413     -0.046599
      3.87780      6.34694     18.67908        -0.436730      0.287544     -0.392844
      0.99677      1.09538      2.51430         0.003789     -0.014997     -0.014975
      1.93781      2.90544      1.70088         0.007973     -0.015100     -0.008095
      0.92650      5.96792      2.56807         0.010694      0.010776     -0.013481
      2.03831      7.68318      1.66149         0.000941     -0.017239      0.000500
      5.76374      0.82128      2.53251         0.003486     -0.014509     -0.029328
      6.70644      2.57656      1.67841        -0.000016     -0.011551      0.000440
      5.76637      5.69054      2.53888         0.013409      0.017431     -0.013255
      6.75992      7.42664      1.66255         0.003846     -0.020328      0.002203
      5.99749      2.18201     13.05311        -0.005821      0.002844     -0.047476
      0.75213      0.12393     14.49696         0.024925      0.007075     -0.002296
      7.50007      8.33017     16.26913        -0.016986     -0.050383     -0.057068
      1.46801      2.61356     15.80518         0.030150     -0.004279      0.009976
      1.34894      5.93982     15.64695         0.047277      0.016393      0.084639
      7.13077      5.30629     17.80874         0.135510      0.064561      0.101323
      4.81813      6.13287     18.79090         0.167084     -0.079955      0.171562
      3.82264      6.41015     17.69468        -0.240739      0.031532      0.603579
 -----------------------------------------------------------------------------------
    total drift:                                0.033885      0.075835      0.010691


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -847.0117336091 eV

  energy  without entropy=     -847.0233294733  energy(sigma->0) =     -847.01559890
 


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




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



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   2.117
    4        0.627   0.982   0.503   2.113
    5        0.624   0.997   0.530   2.152
    6        0.619   0.975   0.509   2.103
    7        0.604   0.925   0.473   2.002
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.623   0.970   0.493   2.086
   11        0.627   0.983   0.505   2.115
   12        0.619   0.979   0.514   2.112
   13        0.619   0.975   0.508   2.102
   14        0.622   0.983   0.514   2.120
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.620   0.952   0.477   2.049
   18        0.629   0.982   0.501   2.112
   19        0.622   0.986   0.518   2.126
   20        0.617   0.981   0.519   2.118
   21        0.636   1.031   0.557   2.225
   22        0.619   0.988   0.526   2.134
   23        0.621   0.989   0.524   2.133
   24        0.619   0.943   0.466   2.028
   25        0.629   0.982   0.500   2.112
   26        0.615   0.964   0.500   2.080
   27        0.617   0.981   0.518   2.116
   28        0.602   0.904   0.443   1.949
   29        0.625   0.959   0.475   2.059
   30        0.628   0.978   0.494   2.100
   31        0.626   0.971   0.491   2.087
   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   4.227
   35        1.237   2.977   0.006   4.219
   36        1.238   2.973   0.010   4.220
   37        1.234   2.999   0.006   4.239
   38        1.233   2.996   0.005   4.234
   39        1.235   3.003   0.006   4.244
   40        1.235   2.990   0.006   4.230
   41        1.234   2.979   0.005   4.218
   42        1.234   2.991   0.005   4.230
   43        1.238   3.006   0.006   4.250
   44        1.235   2.991   0.006   4.232
   45        1.238   2.973   0.010   4.221
   46        1.230   3.004   0.005   4.240
   47        1.236   2.959   0.006   4.201
   48        1.239   2.971   0.009   4.220
   49        1.232   3.001   0.005   4.238
   50        1.235   2.988   0.006   4.228
   51        1.235   2.989   0.006   4.229
   52        1.238   2.972   0.010   4.219
   53        1.233   3.003   0.005   4.241
   54        1.233   2.993   0.005   4.231
   55        1.241   2.990   0.007   4.238
   56        1.235   2.991   0.006   4.231
   57        1.233   2.999   0.005   4.237
   58        1.234   2.992   0.005   4.231
   59        1.233   2.990   0.005   4.228
   60        1.236   2.989   0.006   4.231
   61        1.233   3.001   0.005   4.239
   62        1.242   2.947   0.006   4.195
   63        1.240   2.971   0.009   4.219
   64        1.235   2.992   0.006   4.233
   65        1.234   2.997   0.006   4.236
   66        1.242   2.994   0.007   4.243
   67        1.238   2.973   0.010   4.221
   68        1.236   2.988   0.006   4.230
   69        1.233   3.002   0.005   4.240
   70        1.241   2.996   0.007   4.244
   71        1.230   3.006   0.005   4.240
   72        1.233   3.021   0.006   4.260
   73        1.232   2.996   0.005   4.233
   74        1.237   2.997   0.006   4.241
   75        1.232   3.005   0.005   4.242
   76        1.241   2.954   0.007   4.202
   77        1.231   3.005   0.005   4.241
   78        1.244   2.968   0.008   4.220
   79        1.239   2.972   0.009   4.220
   80        1.234   3.001   0.005   4.241
   81        1.235   2.994   0.006   4.235
   82        1.230   2.978   0.005   4.213
   83        1.238   2.973   0.010   4.220
   84        1.234   2.998   0.006   4.237
   85        1.232   2.999   0.005   4.236
   86        1.234   2.949   0.005   4.188
   87        1.229   3.009   0.004   4.242
   88        1.239   2.962   0.006   4.207
   89        1.233   2.995   0.005   4.233
   90        1.229   2.978   0.004   4.212
   91        1.231   3.008   0.005   4.244
   92        1.241   2.980   0.007   4.229
   93        1.231   3.007   0.005   4.242
   94        1.237   2.971   0.006   4.215
   95        1.233   2.992   0.005   4.231
   96        1.244   2.986   0.010   4.240
   97        1.243   2.956   0.010   4.209
   98        1.245   2.959   0.011   4.216
   99        1.242   2.964   0.010   4.217
  100        1.242   2.967   0.011   4.220
  101        1.250   2.934   0.015   4.199
  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        0.152   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        0.146   0.006   0.000   0.153
  111        0.147   0.006   0.000   0.153
  112        0.152   0.006   0.000   0.158
  113        0.148   0.006   0.000   0.154
  114        0.150   0.006   0.000   0.157
  115        0.152   0.006   0.000   0.158
  116        0.157   0.006   0.000   0.163
  117        0.153   0.006   0.000   0.158
--------------------------------------------------
tot         108.14  239.34   16.13  363.60
 

 total amount of memory used by VASP MPI-rank0   426142. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12076. 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):     1047.695
                            User time (sec):      858.685
                          System time (sec):      189.010
                         Elapsed time (sec):     1048.558
  
                   Maximum memory used (kb):      942772.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       297083
                          Major page faults:            0
                 Voluntary context switches:        22592