iterations/neb0_image03_iter80_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  03:34:14
 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 1.63  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-  21 1.64  17 1.64
  67  0.650  0.237  0.108- 107 0.97  18 1.67
  68  0.658  0.325  0.410-  15 1.63  19 1.63
  69  0.878  0.445  0.283-  23 1.62  20 1.62
  70  0.926  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 1.63
  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  0.652  0.797- 116 0.97 117 0.98
 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  0.544  0.760- 100 0.97
 116  0.494  0.629  0.802- 101 0.97
 117  0.392  0.658  0.755- 101 0.98
 
  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
     0.299376720  0.087278280  0.607660380
     0.099671470  0.395842480  0.149536170
     0.092667310  0.380296580  0.462427070
     0.350710730  0.369184480  0.228489360
     0.344380370  0.344921160  0.536083790
     0.128097570  0.629523470  0.381833810
     0.378854250  0.622593460  0.306521930
     0.337579340  0.589519820  0.618891830
     0.112758130  0.894357160  0.146443180
     0.087529420  0.874328690  0.463423810
     0.358862160  0.870088210  0.228354700
     0.346319750  0.836465590  0.539304290
     0.624037550  0.171534420  0.386589610
     0.868708390  0.097247340  0.308061050
     0.814097830  0.123229200  0.617052990
     0.595908050  0.367344790  0.148398230
     0.599261110  0.423024210  0.460845430
     0.846143760  0.345892770  0.229347060
     0.838748230  0.354859220  0.536028110
     0.631416250  0.677160250  0.385005610
     0.875105840  0.602964120  0.304935110
     0.822979180  0.654008450  0.648701790
     0.603214640  0.867870400  0.147460620
     0.589281300  0.923216420  0.463085900
     0.856241350  0.848644390  0.226295450
     0.842224310  0.857638310  0.544398580
     0.967433020  0.386987950  0.650880630
     0.541825650  0.212277670  0.647226330
     0.576675880  0.509193210  0.691634120
     0.070714090  0.015555820  0.103213310
     0.080628660  0.029074540  0.438349610
     0.300600280  0.241095780  0.268275650
     0.296835750  0.185612900  0.550917070
     0.153543980  0.269015060  0.107462500
     0.155313720  0.276908670  0.414850650
     0.417300300  0.489915190  0.267753070
     0.358840790  0.435354300  0.594636440
     0.464312050  0.309261900  0.183952980
     0.447571270  0.375272510  0.480522270
     0.221845310  0.435845830  0.194267980
     0.198156040  0.407559530  0.513288340
     0.266469850  0.070596270  0.356161400
     0.147927400  0.070425330  0.636238000
     0.013143400  0.145037230  0.335993460
     0.894875970  0.232393950  0.659134240
     0.049918470  0.520674400  0.109576520
     0.070029880  0.527430350  0.431134110
     0.307453160  0.742494970  0.268099190
     0.387065990  0.688640420  0.566206940
     0.164932150  0.762956370  0.106521040
     0.143175140  0.778628660  0.411992180
     0.420884690  0.992586500  0.268166750
     0.374130930  0.944348800  0.590864510
     0.475729770  0.809741780  0.185460580
     0.438970980  0.870580210  0.483504980
     0.232650970  0.935321540  0.192038640
     0.186922950  0.856387070  0.519279340
     0.276213680  0.577709010  0.358288880
     0.027860030  0.642646800  0.326852800
     0.925538380  0.536973360  0.679921480
     0.557103240  0.988154500  0.104382000
     0.574680560  0.080601720  0.441368540
     0.816568610  0.195257670  0.256357540
     0.785335930  0.203228930  0.556653370
     0.649630210  0.237167430  0.108145120
     0.657947410  0.325034500  0.410079800
     0.878215430  0.445231650  0.283426820
     0.925740190  0.429333310  0.585646410
     0.974254540  0.329665280  0.185763600
     0.945593960  0.326838710  0.486993970
     0.715403500  0.405654950  0.194417700
     0.705588760  0.436294420  0.514346640
     0.757940430  0.097847130  0.359697430
     0.667329410  0.096262800  0.650038550
     0.507396410  0.186302410  0.337791170
     0.390974770  0.150101650  0.660831350
     0.553335650  0.489347550  0.105589290
     0.587004470  0.579372160  0.437938440
     0.825293320  0.696036310  0.251298590
     0.847201470  0.719989100  0.584528080
     0.653746100  0.736215110  0.107381270
     0.647579130  0.831070090  0.410800980
     0.888703810  0.944959390  0.281443250
     0.887547700  0.980300840  0.593591030
     0.984242290  0.834967410  0.182736220
     0.935789950  0.828946840  0.485877750
     0.725910400  0.909884240  0.191503380
     0.692954220  0.906422640  0.519207490
     0.775356140  0.622372230  0.359647080
     0.678878250  0.569472630  0.642300330
     0.519321740  0.681792840  0.334086530
     0.430300690  0.586491410  0.678376990
     0.571097650  0.341361020  0.688739410
     0.537322940  0.258968630  0.579420230
     0.826013760  0.773108820  0.698047730
     0.124072410  0.364953320  0.672278310
     0.186278370  0.648702780  0.635216820
     0.633055610  0.546810760  0.755664050
     0.397727160  0.651513960  0.797188950
     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
     0.615456980  0.223960530  0.557174080
     0.077246320  0.012727150  0.618798990
     0.769661770  0.854857620  0.694424350
     0.150672770  0.268214410  0.674646570
     0.138326160  0.609607150  0.667864140
     0.732042360  0.544458700  0.760239810
     0.494297170  0.629312160  0.802084430
     0.391902480  0.658124260  0.755373940

  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
   0.29937672  0.08727828  0.60766038
   0.09967147  0.39584248  0.14953617
   0.09266731  0.38029658  0.46242707
   0.35071073  0.36918448  0.22848936
   0.34438037  0.34492116  0.53608379
   0.12809757  0.62952347  0.38183381
   0.37885425  0.62259346  0.30652193
   0.33757934  0.58951982  0.61889183
   0.11275813  0.89435716  0.14644318
   0.08752942  0.87432869  0.46342381
   0.35886216  0.87008821  0.22835470
   0.34631975  0.83646559  0.53930429
   0.62403755  0.17153442  0.38658961
   0.86870839  0.09724734  0.30806105
   0.81409783  0.12322920  0.61705299
   0.59590805  0.36734479  0.14839823
   0.59926111  0.42302421  0.46084543
   0.84614376  0.34589277  0.22934706
   0.83874823  0.35485922  0.53602811
   0.63141625  0.67716025  0.38500561
   0.87510584  0.60296412  0.30493511
   0.82297918  0.65400845  0.64870179
   0.60321464  0.86787040  0.14746062
   0.58928130  0.92321642  0.46308590
   0.85624135  0.84864439  0.22629545
   0.84222431  0.85763831  0.54439858
   0.96743302  0.38698795  0.65088063
   0.54182565  0.21227767  0.64722633
   0.57667588  0.50919321  0.69163412
   0.07071409  0.01555582  0.10321331
   0.08062866  0.02907454  0.43834961
   0.30060028  0.24109578  0.26827565
   0.29683575  0.18561290  0.55091707
   0.15354398  0.26901506  0.10746250
   0.15531372  0.27690867  0.41485065
   0.41730030  0.48991519  0.26775307
   0.35884079  0.43535430  0.59463644
   0.46431205  0.30926190  0.18395298
   0.44757127  0.37527251  0.48052227
   0.22184531  0.43584583  0.19426798
   0.19815604  0.40755953  0.51328834
   0.26646985  0.07059627  0.35616140
   0.14792740  0.07042533  0.63623800
   0.01314340  0.14503723  0.33599346
   0.89487597  0.23239395  0.65913424
   0.04991847  0.52067440  0.10957652
   0.07002988  0.52743035  0.43113411
   0.30745316  0.74249497  0.26809919
   0.38706599  0.68864042  0.56620694
   0.16493215  0.76295637  0.10652104
   0.14317514  0.77862866  0.41199218
   0.42088469  0.99258650  0.26816675
   0.37413093  0.94434880  0.59086451
   0.47572977  0.80974178  0.18546058
   0.43897098  0.87058021  0.48350498
   0.23265097  0.93532154  0.19203864
   0.18692295  0.85638707  0.51927934
   0.27621368  0.57770901  0.35828888
   0.02786003  0.64264680  0.32685280
   0.92553838  0.53697336  0.67992148
   0.55710324  0.98815450  0.10438200
   0.57468056  0.08060172  0.44136854
   0.81656861  0.19525767  0.25635754
   0.78533593  0.20322893  0.55665337
   0.64963021  0.23716743  0.10814512
   0.65794741  0.32503450  0.41007980
   0.87821543  0.44523165  0.28342682
   0.92574019  0.42933331  0.58564641
   0.97425454  0.32966528  0.18576360
   0.94559396  0.32683871  0.48699397
   0.71540350  0.40565495  0.19441770
   0.70558876  0.43629442  0.51434664
   0.75794043  0.09784713  0.35969743
   0.66732941  0.09626280  0.65003855
   0.50739641  0.18630241  0.33779117
   0.39097477  0.15010165  0.66083135
   0.55333565  0.48934755  0.10558929
   0.58700447  0.57937216  0.43793844
   0.82529332  0.69603631  0.25129859
   0.84720147  0.71998910  0.58452808
   0.65374610  0.73621511  0.10738127
   0.64757913  0.83107009  0.41080098
   0.88870381  0.94495939  0.28144325
   0.88754770  0.98030084  0.59359103
   0.98424229  0.83496741  0.18273622
   0.93578995  0.82894684  0.48587775
   0.72591040  0.90988424  0.19150338
   0.69295422  0.90642264  0.51920749
   0.77535614  0.62237223  0.35964708
   0.67887825  0.56947263  0.64230033
   0.51932174  0.68179284  0.33408653
   0.43030069  0.58649141  0.67837699
   0.57109765  0.34136102  0.68873941
   0.53732294  0.25896863  0.57942023
   0.82601376  0.77310882  0.69804773
   0.12407241  0.36495332  0.67227831
   0.18627837  0.64870278  0.63521682
   0.63305561  0.54681076  0.75566405
   0.39772716  0.65151396  0.79718895
   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
   0.61545698  0.22396053  0.55717408
   0.07724632  0.01272715  0.61879899
   0.76966177  0.85485762  0.69442435
   0.15067277  0.26821441  0.67464657
   0.13832616  0.60960715  0.66786414
   0.73204236  0.54445870  0.76023981
   0.49429717  0.62931216  0.80208443
   0.39190248  0.65812426  0.75537394
 
 position of ions in cartesian coordinates  (Angst):
   1.24037651  1.25116104  9.04017195
   3.63425533  1.19170656  7.19256530
   2.91722256  0.85046749 14.23607293
   0.97123070  3.85721579  3.50328554
   0.90297992  3.70573157 10.83359342
   3.41743758  3.59745171  5.35297561
   3.35575253  3.36102216 12.55919949
   1.24822371  6.13427814  8.94548031
   3.69167705  6.06674990  7.18109769
   3.28948111  5.74446977 14.49919975
   1.09875130  8.71490236  3.43082396
   0.85291468  8.51973854 10.85694473
   3.49686772  8.47841795  5.34982084
   3.37465047  8.15078838 12.63464833
   6.08082158  1.67148628  9.05689767
   8.46497254  0.94760920  7.21715570
   7.93282977  1.20078476 14.45611999
   5.80671873  3.57952518  3.47662625
   5.83939202  4.12208327 10.79653926
   8.24509556  3.37048984  5.37306953
   8.17303115  3.45786179 12.55789503
   6.15272199  6.59846617  9.01978823
   8.52731134  5.87547533  7.14392218
   8.01937248  6.37286762 15.19757795
   5.87791648  8.45680690  3.45466022
   5.74214556  8.99611623 10.84902828
   8.34348971  8.26946250  5.30157739
   8.20690319  8.35710214 12.75399572
   9.42697693  3.77093442 15.24862312
   5.27972252  2.06850155 15.16301135
   5.61931431  4.96174158 16.20338284
   0.68906072  0.15158089  2.41804840
   0.78567146  0.28331162 10.26951439
   2.92914532  2.34931443  6.28507608
   2.89246254  1.80867149 12.90670882
   1.49618168  2.62136883  2.51759706
   1.51342659  2.69828669  9.71898828
   4.06630766  4.77389038  6.27283324
   3.49665949  4.24223161 13.93095223
   4.52440520  3.01354692  4.30959155
   4.36127768  3.65677542 11.25752197
   2.16173169  4.24702124  4.55124807
   1.93089586  3.97139048 12.02515498
   2.59656749  0.68791265  8.34403531
   1.44145192  0.68624695 14.90558027
   0.12807350  1.41328918  7.87154726
   8.71995781  2.26452101 15.44198605
   0.48642155  5.07361797  2.56712365
   0.68239356  5.13945011 10.10047197
   2.99592198  7.23510859  6.28094203
   3.77169487  6.71033262 13.26491500
   1.60715165  7.43449102  2.49554084
   1.39514438  7.58720682  9.65202096
   4.10123510  9.67208048  6.28252481
   3.64565150  9.20203690 13.84258466
   4.63566311  7.89038302  4.34491112
   4.27747370  8.48321215 11.32739995
   2.26702550  9.11407239  4.49901981
   1.82143704  8.34490965 12.16551021
   2.69151449  5.62938146  8.39387723
   0.27147705  6.26215607  7.65740281
   9.01874215  5.23244025 15.92898286
   5.42859224  9.62889366  2.44542809
   5.59987127  0.78540895 10.34024092
   7.95690584  1.90265322  6.00586241
   7.65256461  1.98032773 13.04109702
   6.33020465  2.31103533  2.53358926
   6.41125011  3.16724018  9.60721833
   8.55761218  4.33847967  6.64003284
   9.02070865  4.18356116 13.72033669
   9.49344800  3.21236398  4.35201018
   9.21417014  3.18482098 11.40913889
   6.97112063  3.95283164  4.55475566
   6.87548267  4.25139244 12.04994849
   7.38561409  0.95345375  8.42687629
   6.50267132  0.93801553 15.22889514
   4.94423299  1.81539030  7.91366344
   3.80978327  1.46263851 15.48174540
   5.39187964  4.76835912  2.47371210
   5.71995940  5.64558773 10.25988163
   8.04192220  6.78240054  5.88734295
   8.25540223  7.01580419 13.69413681
   6.37031120  7.17391562  2.51569403
   6.31021827  8.09821290  9.62411390
   8.65981431  9.20798668  6.59356240
   8.64854880  9.55236508 13.90646070
   9.59077183  8.13618963  4.28108569
   9.11863673  8.07752327 11.38298845
   7.07350323  8.86620320  4.48647991
   6.75236767  8.83247226 12.16382693
   7.55531834  6.06459417  8.42569670
   6.61520691  5.54912354 15.04760660
   5.06043722  6.64360761  7.82687232
   4.19298762  5.71495998 15.89279904
   5.56495825  3.32633101 16.13556650
   5.23584667  2.52347320 13.57447173
   8.04894240  7.53341974 16.35363884
   1.20900127  3.55622194 15.74992112
   1.81515605  6.32116747 14.88165639
   6.16869644  5.32829902 17.70345555
   3.87558072  6.34856051 18.67628762
   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
   5.99720976  2.18234307 13.05329605
   0.75271286  0.12401742 14.49702472
   7.49983058  8.33000620 16.26875146
   1.46820369  2.61356704 15.80540396
   1.34789437  5.94020714 15.64650736
   7.13325501  5.30537980 17.81065499
   4.81658980  6.13221907 18.79097736
   3.81882317  6.41297339 17.69665895
 


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


 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) : 0.4236624E+04  (-0.2386764E+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  =     46307.46551366
  -Hartree energ DENC   =    -76410.48130524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.16582635
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01777681
  eigenvalues    EBANDS =     -1933.60371434
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4236.62401365 eV

  energy without entropy =     4236.60623684  energy(sigma->0) =     4236.61808805


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




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



 eigenvalue-minimisations  :  3372
 total energy-change (2. order) :-0.4668022E+04  (-0.4567664E+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  =     46307.46551366
  -Hartree energ DENC   =    -76410.48130524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.16582635
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02492424
  eigenvalues    EBANDS =     -6601.63242467
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -431.39754925 eV

  energy without entropy =     -431.42247349  energy(sigma->0) =     -431.40585733


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5118584E+03  (-0.5096626E+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  =     46307.46551366
  -Hartree energ DENC   =    -76410.48130524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.16582635
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01215680
  eigenvalues    EBANDS =     -7113.47810602
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -943.25599804 eV

  energy without entropy =     -943.26815484  energy(sigma->0) =     -943.26005031


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.1215845E+02  (-0.1211394E+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  =     46307.46551366
  -Hartree energ DENC   =    -76410.48130524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.16582635
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01207606
  eigenvalues    EBANDS =     -7125.63647627
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.41444904 eV

  energy without entropy =     -955.42652510  energy(sigma->0) =     -955.41847439


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




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



 eigenvalue-minimisations  :  3210
 total energy-change (2. order) :-0.3935429E+00  (-0.3930421E+00)
 number of electron     559.9999692 magnetization 
 augmentation part       51.8820965 magnetization 

 Broyden mixing:
  rms(total) = 0.81255E+01    rms(broyden)= 0.81198E+01
  rms(prec ) = 0.84368E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46307.46551366
  -Hartree energ DENC   =    -76410.48130524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.16582635
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01205980
  eigenvalues    EBANDS =     -7126.03000293
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.80799195 eV

  energy without entropy =     -955.82005175  energy(sigma->0) =     -955.81201189


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) : 0.1079699E+03  (-0.4701973E+02)
 number of electron     559.9999739 magnetization 
 augmentation part       42.2460986 magnetization 

 Broyden mixing:
  rms(total) = 0.37645E+01    rms(broyden)= 0.37622E+01
  rms(prec ) = 0.37972E+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  =     46307.46551366
  -Hartree energ DENC   =    -77712.72625806
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1800.07323728
  PAW double counting   =     45924.82211841   -45528.18424098
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =     -5776.01722011
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.83808298 eV

  energy without entropy =     -847.84967880  energy(sigma->0) =     -847.84194826


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




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



 eigenvalue-minimisations  :  3534
 total energy-change (2. order) : 0.4651440E+00  (-0.1442639E+01)
 number of electron     559.9999742 magnetization 
 augmentation part       41.5659481 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  =     46307.46551366
  -Hartree energ DENC   =    -77919.97323126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1811.24862630
  PAW double counting   =     65620.25506851   -65223.29417027
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5579.80351276
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.37293897 eV

  energy without entropy =     -847.38453483  energy(sigma->0) =     -847.37680426


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




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



 eigenvalue-minimisations  :  3165
 total energy-change (2. order) : 0.3355206E+00  (-0.9638063E-01)
 number of electron     559.9999741 magnetization 
 augmentation part       41.7789133 magnetization 

 Broyden mixing:
  rms(total) = 0.59272E+00    rms(broyden)= 0.59271E+00
  rms(prec ) = 0.60998E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5572
  1.0865  1.0865  2.4986

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46307.46551366
  -Hartree energ DENC   =    -78015.57643393
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1815.21204741
  PAW double counting   =     75672.28772884   -75275.38679993
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5487.76824124
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.03741834 eV

  energy without entropy =     -847.04901420  energy(sigma->0) =     -847.04128363


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.4723305E-01  (-0.4063471E-01)
 number of electron     559.9999742 magnetization 
 augmentation part       41.7041811 magnetization 

 Broyden mixing:
  rms(total) = 0.85396E-01    rms(broyden)= 0.85349E-01
  rms(prec ) = 0.95985E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4991
  2.5214  1.0373  1.0373  1.4006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46307.46551366
  -Hartree energ DENC   =    -78138.19813974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.11334828
  PAW double counting   =     83507.36819249   -83111.04020910
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5370.42765774
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.99018529 eV

  energy without entropy =     -847.00178116  energy(sigma->0) =     -846.99405058


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.6731469E-02  (-0.7375536E-02)
 number of electron     559.9999742 magnetization 
 augmentation part       41.6607684 magnetization 

 Broyden mixing:
  rms(total) = 0.59764E-01    rms(broyden)= 0.59735E-01
  rms(prec ) = 0.67896E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3825
  2.5540  1.6595  1.0270  1.0270  0.6452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46307.46551366
  -Hartree energ DENC   =    -78160.93521032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.66978241
  PAW double counting   =     83084.10018159   -82687.73624830
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5348.28970266
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.99691676 eV

  energy without entropy =     -847.00851263  energy(sigma->0) =     -847.00078205


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.6746885E-04  (-0.6762569E-03)
 number of electron     559.9999742 magnetization 
 augmentation part       41.6743916 magnetization 

 Broyden mixing:
  rms(total) = 0.33978E-01    rms(broyden)= 0.33975E-01
  rms(prec ) = 0.42717E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4708
  2.5057  2.2380  1.0345  1.0345  1.0060  1.0060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46307.46551366
  -Hartree energ DENC   =    -78171.24911751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.77142809
  PAW double counting   =     82871.99894595   -82475.55422431
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5338.15829697
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.99698423 eV

  energy without entropy =     -847.00858009  energy(sigma->0) =     -847.00084952


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) :-0.1519915E-02  (-0.6901168E-03)
 number of electron     559.9999742 magnetization 
 augmentation part       41.6745871 magnetization 

 Broyden mixing:
  rms(total) = 0.11851E-01    rms(broyden)= 0.11839E-01
  rms(prec ) = 0.20886E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5008
  2.9490  2.5228  1.1460  1.1460  0.8997  0.9213  0.9213

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46307.46551366
  -Hartree energ DENC   =    -78187.71161243
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.91269717
  PAW double counting   =     82551.78426324   -82155.27451339
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5321.90361925
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.99850415 eV

  energy without entropy =     -847.01010001  energy(sigma->0) =     -847.00236943


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




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



 eigenvalue-minimisations  :  3246
 total energy-change (2. order) :-0.3818163E-02  (-0.4530689E-03)
 number of electron     559.9999742 magnetization 
 augmentation part       41.6797975 magnetization 

 Broyden mixing:
  rms(total) = 0.13482E-01    rms(broyden)= 0.13476E-01
  rms(prec ) = 0.17546E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5031
  3.1246  2.5423  1.1374  1.1374  1.1473  1.1473  0.8942  0.8942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46307.46551366
  -Hartree energ DENC   =    -78200.10263687
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.98152467
  PAW double counting   =     82448.95336405   -82052.39374961
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5309.63510507
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.00232231 eV

  energy without entropy =     -847.01391817  energy(sigma->0) =     -847.00618760


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




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



 eigenvalue-minimisations  :  3084
 total energy-change (2. order) :-0.4434291E-02  (-0.2996526E-03)
 number of electron     559.9999742 magnetization 
 augmentation part       41.6796447 magnetization 

 Broyden mixing:
  rms(total) = 0.93532E-02    rms(broyden)= 0.93448E-02
  rms(prec ) = 0.12145E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5817
  3.4587  2.4808  2.0581  1.1336  1.1336  0.8981  1.0420  1.0150  1.0150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46307.46551366
  -Hartree energ DENC   =    -78207.26824462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.00534563
  PAW double counting   =     82499.89058143   -82103.32960055
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5302.49911901
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.00675660 eV

  energy without entropy =     -847.01835247  energy(sigma->0) =     -847.01062189


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




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



 eigenvalue-minimisations  :  3138
 total energy-change (2. order) :-0.4594942E-02  (-0.1091998E-03)
 number of electron     559.9999742 magnetization 
 augmentation part       41.6772075 magnetization 

 Broyden mixing:
  rms(total) = 0.33511E-02    rms(broyden)= 0.33450E-02
  rms(prec ) = 0.53656E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7049
  4.7837  2.7559  2.4936  1.0882  1.0882  1.0734  1.0734  0.9068  0.9068  0.8791

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46307.46551366
  -Hartree energ DENC   =    -78214.99042257
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.03996171
  PAW double counting   =     82588.37361866   -82191.82087126
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5294.80791859
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.01135154 eV

  energy without entropy =     -847.02294741  energy(sigma->0) =     -847.01521683


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) :-0.2464476E-02  (-0.4306445E-04)
 number of electron     559.9999742 magnetization 
 augmentation part       41.6760902 magnetization 

 Broyden mixing:
  rms(total) = 0.36612E-02    rms(broyden)= 0.36598E-02
  rms(prec ) = 0.43514E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7187
  5.3236  2.8306  2.4698  1.0479  1.0479  1.2612  1.0129  1.0129  1.0957  0.8612
  0.9420

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46307.46551366
  -Hartree energ DENC   =    -78219.39718571
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.04468862
  PAW double counting   =     82613.95033945   -82217.40172281
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5290.40421609
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.01381602 eV

  energy without entropy =     -847.02541188  energy(sigma->0) =     -847.01768131


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) :-0.1104006E-02  (-0.2130594E-04)
 number of electron     559.9999742 magnetization 
 augmentation part       41.6761761 magnetization 

 Broyden mixing:
  rms(total) = 0.25433E-02    rms(broyden)= 0.25415E-02
  rms(prec ) = 0.30201E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7076
  5.6058  2.8233  2.4535  1.4407  1.0108  1.0108  1.1787  1.1787  1.0489  1.0489
  0.8456  0.8456

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46307.46551366
  -Hartree energ DENC   =    -78220.54625619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.03915411
  PAW double counting   =     82597.40144076   -82200.85349432
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5289.25004490
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.01492003 eV

  energy without entropy =     -847.02651589  energy(sigma->0) =     -847.01878531


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




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



 eigenvalue-minimisations  :  2418
 total energy-change (2. order) :-0.7049661E-03  (-0.3093255E-05)
 number of electron     559.9999742 magnetization 
 augmentation part       41.6764642 magnetization 

 Broyden mixing:
  rms(total) = 0.13781E-02    rms(broyden)= 0.13778E-02
  rms(prec ) = 0.17599E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8505
  6.7374  3.1687  2.4959  2.4959  0.9727  0.9727  1.1766  1.1766  0.8722  1.0208
  1.0208  0.9728  0.9728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46307.46551366
  -Hartree energ DENC   =    -78221.23295081
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.03604723
  PAW double counting   =     82586.61664797   -82190.06901210
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5288.56063780
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.01562499 eV

  energy without entropy =     -847.02722086  energy(sigma->0) =     -847.01949028


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




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



 eigenvalue-minimisations  :  2706
 total energy-change (2. order) :-0.5606355E-03  (-0.4167232E-05)
 number of electron     559.9999742 magnetization 
 augmentation part       41.6767921 magnetization 

 Broyden mixing:
  rms(total) = 0.68231E-03    rms(broyden)= 0.68147E-03
  rms(prec ) = 0.84847E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8556
  7.0575  3.4542  2.6216  2.4885  0.9897  0.9897  1.2028  1.2028  1.0203  1.0203
  1.0986  1.0986  0.8671  0.8671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46307.46551366
  -Hartree energ DENC   =    -78221.97192201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.03378507
  PAW double counting   =     82580.73613512   -82184.18919811
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5287.81926621
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.01618563 eV

  energy without entropy =     -847.02778149  energy(sigma->0) =     -847.02005092


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




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



 eigenvalue-minimisations  :  2634
 total energy-change (2. order) :-0.1145494E-03  (-0.3018810E-05)
 number of electron     559.9999742 magnetization 
 augmentation part       41.6764962 magnetization 

 Broyden mixing:
  rms(total) = 0.66287E-03    rms(broyden)= 0.66182E-03
  rms(prec ) = 0.74034E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8260
  7.3434  3.6228  2.8277  2.4812  1.2293  1.2293  0.9814  0.9814  1.2432  1.0209
  1.0209  0.9101  0.9101  0.7940  0.7940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46307.46551366
  -Hartree energ DENC   =    -78222.16261750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.03652114
  PAW double counting   =     82581.95869030   -82185.41180286
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5287.63137178
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.01630018 eV

  energy without entropy =     -847.02789604  energy(sigma->0) =     -847.02016547


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




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



 eigenvalue-minimisations  :  2004
 total energy-change (2. order) :-0.3757302E-04  (-0.3674351E-06)
 number of electron     559.9999742 magnetization 
 augmentation part       41.6766562 magnetization 

 Broyden mixing:
  rms(total) = 0.58811E-03    rms(broyden)= 0.58807E-03
  rms(prec ) = 0.63453E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8261
  7.3739  3.8052  2.8254  2.4517  1.7763  1.1907  1.1907  0.9689  0.9689  1.0499
  1.0499  0.8594  0.8823  0.8823  0.9714  0.9714

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46307.46551366
  -Hartree energ DENC   =    -78222.22378196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.03629611
  PAW double counting   =     82581.25678018   -82184.70872975
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5287.57118286
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.01633775 eV

  energy without entropy =     -847.02793361  energy(sigma->0) =     -847.02020304


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




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



 eigenvalue-minimisations  :  2004
 total energy-change (2. order) :-0.1846604E-04  (-0.1938637E-06)
 number of electron     559.9999742 magnetization 
 augmentation part       41.6766973 magnetization 

 Broyden mixing:
  rms(total) = 0.28588E-03    rms(broyden)= 0.28580E-03
  rms(prec ) = 0.32026E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9022
  7.7437  4.6838  2.9529  2.4983  2.2765  0.9926  0.9926  1.1769  1.1769  1.0030
  1.0030  1.0879  1.0254  1.0254  0.9930  0.8530  0.8530

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46307.46551366
  -Hartree energ DENC   =    -78222.26773880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.03683710
  PAW double counting   =     82583.68614584   -82187.13760198
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5287.52827890
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.01635622 eV

  energy without entropy =     -847.02795208  energy(sigma->0) =     -847.02022150


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




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



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.8585797E-05  (-0.1670213E-06)
 number of electron     559.9999742 magnetization 
 augmentation part       41.6766973 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46307.46551366
  -Hartree energ DENC   =    -78222.33606862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.03770730
  PAW double counting   =     82584.28226500   -82187.73349565
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5287.46105336
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.01636480 eV

  energy without entropy =     -847.02796067  energy(sigma->0) =     -847.02023009


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




 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 -90.3442       2 -90.3166       3 -90.2722       4 -89.9502       5 -90.0853
       6 -90.2261       7 -90.4431       8 -90.1899       9 -90.2527      10 -90.2487
      11 -89.9230      12 -90.4789      13 -90.2134      14 -90.3884      15 -90.4828
      16 -90.2991      17 -91.2453      18 -89.9647      19 -90.4311      20 -90.1979
      21 -90.5191      22 -90.2639      23 -90.1831      24 -90.7224      25 -89.9443
      26 -90.6255      27 -90.1918      28 -91.2262      29 -90.8270      30 -90.7034
      31 -90.5398      32 -75.4348      33 -76.3832      34 -76.1624      35 -76.0254
      36 -76.4467      37 -76.1484      38 -76.1518      39 -75.9878      40 -76.0618
      41 -76.2720      42 -76.0705      43 -75.7276      44 -76.2194      45 -76.3466
      46 -76.2228      47 -76.8099      48 -75.4619      49 -75.9920      50 -76.1107
      51 -76.2396      52 -76.4142      53 -76.2010      54 -76.1702      55 -76.2381
      56 -76.0498      57 -76.3731      58 -76.0508      59 -76.3916      60 -76.1319
      61 -76.0815      62 -76.5568      63 -75.4649      64 -76.5465      65 -76.1447
      66 -76.9912      67 -76.5006      68 -76.4585      69 -76.1264      70 -76.6575
      71 -76.0728      72 -76.4033      73 -76.0576      74 -76.5900      75 -76.2964
      76 -76.8408      77 -76.3108      78 -76.4231      79 -75.4879      80 -76.1348
      81 -76.0963      82 -76.5865      83 -76.4830      84 -76.2736      85 -76.1720
      86 -77.0026      87 -76.0485      88 -76.5644      89 -76.0402      90 -76.5409
      91 -76.1961      92 -76.3165      93 -76.2049      94 -76.3779      95 -76.6210
      96 -76.6125      97 -76.3782      98 -76.4127      99 -76.0559     100 -76.4385
     101 -74.4878     102 -38.9220     103 -40.6530     104 -38.9565     105 -40.6066
     106 -38.9368     107 -40.7033     108 -38.9632     109 -40.6831     110 -40.5196
     111 -40.3359     112 -40.6288     113 -40.2919     114 -40.1381     115 -40.6792
     116 -38.5128     117 -38.4630
 
 
 
 E-fermi :  -1.0481     XC(G=0):  -6.1404     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4990      2.00000
      2     -21.9121      2.00000
      3     -21.8955      2.00000
      4     -21.7964      2.00000
      5     -21.6781      2.00000
      6     -21.6399      2.00000
      7     -21.5944      2.00000
      8     -21.5025      2.00000
      9     -21.4901      2.00000
     10     -21.4223      2.00000
     11     -21.3919      2.00000
     12     -21.3776      2.00000
     13     -21.3033      2.00000
     14     -21.2788      2.00000
     15     -21.1633      2.00000
     16     -21.1345      2.00000
     17     -21.1096      2.00000
     18     -21.1007      2.00000
     19     -21.0793      2.00000
     20     -21.0414      2.00000
     21     -20.9728      2.00000
     22     -20.9158      2.00000
     23     -20.8846      2.00000
     24     -20.8223      2.00000
     25     -20.7809      2.00000
     26     -20.7703      2.00000
     27     -20.6727      2.00000
     28     -20.6020      2.00000
     29     -20.5767      2.00000
     30     -20.5307      2.00000
     31     -20.4955      2.00000
     32     -20.4367      2.00000
     33     -20.4309      2.00000
     34     -20.3969      2.00000
     35     -20.3764      2.00000
     36     -20.3485      2.00000
     37     -20.3302      2.00000
     38     -20.2932      2.00000
     39     -20.2326      2.00000
     40     -20.2064      2.00000
     41     -20.1552      2.00000
     42     -20.1493      2.00000
     43     -20.1386      2.00000
     44     -20.1098      2.00000
     45     -20.0919      2.00000
     46     -20.0722      2.00000
     47     -20.0274      2.00000
     48     -20.0069      2.00000
     49     -19.9813      2.00000
     50     -19.9788      2.00000
     51     -19.9553      2.00000
     52     -19.9181      2.00000
     53     -19.9004      2.00000
     54     -19.8803      2.00000
     55     -19.8735      2.00000
     56     -19.8242      2.00000
     57     -19.8172      2.00000
     58     -19.7883      2.00000
     59     -19.7764      2.00000
     60     -19.7568      2.00000
     61     -19.7453      2.00000
     62     -19.7299      2.00000
     63     -19.6953      2.00000
     64     -19.6824      2.00000
     65     -19.6619      2.00000
     66     -19.6505      2.00000
     67     -19.5722      2.00000
     68     -19.5423      2.00000
     69     -19.5299      2.00000
     70     -19.1967      2.00000
     71     -11.7474      2.00000
     72     -11.3222      2.00000
     73     -11.1984      2.00000
     74     -11.0078      2.00000
     75     -10.9622      2.00000
     76     -10.9349      2.00000
     77     -10.9126      2.00000
     78     -10.7974      2.00000
     79     -10.7767      2.00000
     80     -10.7598      2.00000
     81     -10.5229      2.00000
     82     -10.1563      2.00000
     83     -10.0078      2.00000
     84     -10.0063      2.00000
     85      -9.9778      2.00000
     86      -9.9703      2.00000
     87      -9.9566      2.00000
     88      -9.9160      2.00000
     89      -9.8824      2.00000
     90      -9.7457      2.00000
     91      -9.6605      2.00000
     92      -9.5531      2.00000
     93      -9.1846      2.00000
     94      -9.1076      2.00000
     95      -8.9944      2.00000
     96      -8.9418      2.00000
     97      -8.8988      2.00000
     98      -8.8627      2.00000
     99      -8.8289      2.00000
    100      -8.7697      2.00000
    101      -8.7307      2.00000
    102      -8.6687      2.00000
    103      -8.6043      2.00000
    104      -8.5514      2.00000
    105      -8.5040      2.00000
    106      -8.4202      2.00000
    107      -8.3575      2.00000
    108      -8.2843      2.00000
    109      -8.1839      2.00000
    110      -8.1609      2.00000
    111      -8.1255      2.00000
    112      -8.0548      2.00000
    113      -8.0286      2.00000
    114      -8.0071      2.00000
    115      -7.9953      2.00000
    116      -7.9813      2.00000
    117      -7.9546      2.00000
    118      -7.9395      2.00000
    119      -7.9039      2.00000
    120      -7.8926      2.00000
    121      -7.8872      2.00000
    122      -7.8650      2.00000
    123      -7.8360      2.00000
    124      -7.7951      2.00000
    125      -7.7461      2.00000
    126      -7.7135      2.00000
    127      -7.6954      2.00000
    128      -7.6608      2.00000
    129      -7.6238      2.00000
    130      -7.5683      2.00000
    131      -7.5549      2.00000
    132      -7.4944      2.00000
    133      -7.4843      2.00000
    134      -7.4740      2.00000
    135      -7.4283      2.00000
    136      -7.3893      2.00000
    137      -7.2833      2.00000
    138      -7.2647      2.00000
    139      -7.1411      2.00000
    140      -7.0527      2.00000
    141      -6.9904      2.00000
    142      -6.7175      2.00000
    143      -6.3115      2.00000
    144      -6.0792      2.00000
    145      -6.0037      2.00000
    146      -5.8538      2.00000
    147      -5.7947      2.00000
    148      -5.7512      2.00000
    149      -5.7151      2.00000
    150      -5.6717      2.00000
    151      -5.6649      2.00000
    152      -5.6416      2.00000
    153      -5.5891      2.00000
    154      -5.5633      2.00000
    155      -5.5229      2.00000
    156      -5.4988      2.00000
    157      -5.4894      2.00000
    158      -5.4653      2.00000
    159      -5.4395      2.00000
    160      -5.4248      2.00000
    161      -5.3983      2.00000
    162      -5.3804      2.00000
    163      -5.3664      2.00000
    164      -5.3411      2.00000
    165      -5.2872      2.00000
    166      -5.2543      2.00000
    167      -5.2262      2.00000
    168      -5.2023      2.00000
    169      -5.1292      2.00000
    170      -5.0882      2.00000
    171      -5.0669      2.00000
    172      -5.0584      2.00000
    173      -5.0409      2.00000
    174      -5.0226      2.00000
    175      -4.9991      2.00000
    176      -4.9633      2.00000
    177      -4.9403      2.00000
    178      -4.9172      2.00000
    179      -4.8954      2.00000
    180      -4.8701      2.00000
    181      -4.8504      2.00000
    182      -4.8468      2.00000
    183      -4.8378      2.00000
    184      -4.8140      2.00000
    185      -4.7616      2.00000
    186      -4.7558      2.00000
    187      -4.7267      2.00000
    188      -4.7212      2.00000
    189      -4.7073      2.00000
    190      -4.7036      2.00000
    191      -4.6654      2.00000
    192      -4.6299      2.00000
    193      -4.6042      2.00000
    194      -4.5996      2.00000
    195      -4.5545      2.00000
    196      -4.5197      2.00000
    197      -4.5139      2.00000
    198      -4.4842      2.00000
    199      -4.4647      2.00000
    200      -4.4569      2.00000
    201      -4.4180      2.00000
    202      -4.4174      2.00000
    203      -4.3619      2.00000
    204      -4.3575      2.00000
    205      -4.3343      2.00000
    206      -4.3178      2.00000
    207      -4.3035      2.00000
    208      -4.2778      2.00000
    209      -4.2683      2.00000
    210      -4.2334      2.00000
    211      -4.2194      2.00000
    212      -4.1745      2.00000
    213      -4.1433      2.00000
    214      -4.1191      2.00000
    215      -4.0872      2.00000
    216      -4.0821      2.00000
    217      -4.0415      2.00000
    218      -4.0033      2.00000
    219      -3.9833      2.00000
    220      -3.9684      2.00000
    221      -3.9265      2.00000
    222      -3.9157      2.00000
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    224      -3.8777      2.00000
    225      -3.8629      2.00000
    226      -3.8469      2.00000
    227      -3.8348      2.00000
    228      -3.8067      2.00000
    229      -3.7686      2.00000
    230      -3.7537      2.00000
    231      -3.7233      2.00000
    232      -3.7088      2.00000
    233      -3.6978      2.00000
    234      -3.6784      2.00000
    235      -3.6320      2.00000
    236      -3.6188      2.00000
    237      -3.5903      2.00000
    238      -3.5773      2.00000
    239      -3.5681      2.00000
    240      -3.5078      2.00000
    241      -3.4905      2.00000
    242      -3.4839      2.00000
    243      -3.4550      2.00000
    244      -3.4533      2.00000
    245      -3.4095      2.00000
    246      -3.4057      2.00000
    247      -3.3694      2.00000
    248      -3.3517      2.00000
    249      -3.3150      2.00000
    250      -3.3060      2.00000
    251      -3.2763      2.00000
    252      -3.2651      2.00000
    253      -3.2499      2.00000
    254      -3.2128      2.00000
    255      -3.1992      2.00000
    256      -3.1825      2.00000
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    260      -3.0912      2.00000
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    262      -3.0614      2.00000
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    264      -3.0168      2.00000
    265      -3.0056      2.00000
    266      -2.9774      2.00000
    267      -2.9612      2.00000
    268      -2.9339      2.00000
    269      -2.8867      2.00000
    270      -2.8560      2.00000
    271      -2.8217      2.00000
    272      -2.7601      2.00000
    273      -2.7253      2.00000
    274      -2.7011      2.00000
    275      -2.6663      2.00000
    276      -2.5571      2.00000
    277      -2.5009      2.00000
    278      -2.4760      2.00000
    279      -2.4229      2.00000
    280      -1.2164      1.99992
    281       2.5195     -0.00000
    282       3.1360     -0.00000
    283       3.6271     -0.00000
    284       4.0518     -0.00000
    285       4.3539      0.00000
    286       4.4748      0.00000
    287       4.5080      0.00000
    288       4.5403      0.00000
    289       4.6133      0.00000
    290       4.8306      0.00000
    291       4.8546      0.00000
    292       5.1433      0.00000
    293       5.1512      0.00000
    294       5.1801      0.00000
    295       5.2338      0.00000
    296       5.2762      0.00000
    297       5.3414      0.00000
    298       5.3896      0.00000
    299       5.4507      0.00000
    300       5.5056      0.00000
    301       5.6041      0.00000
    302       5.6258      0.00000
    303       5.7011      0.00000
    304       5.7439      0.00000
    305       5.8524      0.00000
    306       5.9065      0.00000
    307       5.9755      0.00000
    308       6.0021      0.00000
    309       6.0711      0.00000
    310       6.1243      0.00000
    311       6.1910      0.00000
    312       6.2147      0.00000
    313       6.2196      0.00000
    314       6.2586      0.00000
    315       6.3188      0.00000
    316       6.3359      0.00000
    317       6.3566      0.00000
    318       6.4058      0.00000
    319       6.4442      0.00000
    320       6.5005      0.00000
    321       6.5267      0.00000
    322       6.5577      0.00000
    323       6.5683      0.00000
    324       6.6048      0.00000
    325       6.6174      0.00000
    326       6.6527      0.00000
    327       6.6815      0.00000
    328       6.7326      0.00000
    329       6.7557      0.00000
    330       6.7956      0.00000
    331       6.8002      0.00000
    332       6.8267      0.00000
    333       6.8484      0.00000
    334       6.8758      0.00000
    335       6.8844      0.00000
    336       6.9332      0.00000
    337       6.9738      0.00000
    338       7.0009      0.00000
    339       7.0452      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4821      2.00000
      2     -21.9872      2.00000
      3     -21.8292      2.00000
      4     -21.7651      2.00000
      5     -21.7225      2.00000
      6     -21.6342      2.00000
      7     -21.5662      2.00000
      8     -21.5327      2.00000
      9     -21.4516      2.00000
     10     -21.4056      2.00000
     11     -21.3776      2.00000
     12     -21.3375      2.00000
     13     -21.3169      2.00000
     14     -21.2912      2.00000
     15     -21.2659      2.00000
     16     -21.2545      2.00000
     17     -21.2224      2.00000
     18     -21.2005      2.00000
     19     -21.0104      2.00000
     20     -20.9963      2.00000
     21     -20.8854      2.00000
     22     -20.8522      2.00000
     23     -20.8284      2.00000
     24     -20.7852      2.00000
     25     -20.7360      2.00000
     26     -20.6974      2.00000
     27     -20.6784      2.00000
     28     -20.6263      2.00000
     29     -20.6127      2.00000
     30     -20.5695      2.00000
     31     -20.4978      2.00000
     32     -20.4613      2.00000
     33     -20.4427      2.00000
     34     -20.4089      2.00000
     35     -20.3426      2.00000
     36     -20.3259      2.00000
     37     -20.2796      2.00000
     38     -20.2410      2.00000
     39     -20.2339      2.00000
     40     -20.2043      2.00000
     41     -20.1884      2.00000
     42     -20.1647      2.00000
     43     -20.1261      2.00000
     44     -20.1046      2.00000
     45     -20.0623      2.00000
     46     -20.0468      2.00000
     47     -20.0342      2.00000
     48     -20.0155      2.00000
     49     -19.9920      2.00000
     50     -19.9905      2.00000
     51     -19.9576      2.00000
     52     -19.9374      2.00000
     53     -19.9010      2.00000
     54     -19.8900      2.00000
     55     -19.8724      2.00000
     56     -19.8351      2.00000
     57     -19.8257      2.00000
     58     -19.7797      2.00000
     59     -19.7673      2.00000
     60     -19.7567      2.00000
     61     -19.7534      2.00000
     62     -19.7414      2.00000
     63     -19.7316      2.00000
     64     -19.7296      2.00000
     65     -19.6664      2.00000
     66     -19.6466      2.00000
     67     -19.5629      2.00000
     68     -19.5415      2.00000
     69     -19.5296      2.00000
     70     -19.1968      2.00000
     71     -11.5385      2.00000
     72     -11.4114      2.00000
     73     -11.2422      2.00000
     74     -11.1009      2.00000
     75     -11.0107      2.00000
     76     -10.9267      2.00000
     77     -10.7239      2.00000
     78     -10.6825      2.00000
     79     -10.6269      2.00000
     80     -10.5979      2.00000
     81     -10.5854      2.00000
     82     -10.5273      2.00000
     83     -10.4331      2.00000
     84     -10.3791      2.00000
     85     -10.0758      2.00000
     86      -9.9658      2.00000
     87      -9.8936      2.00000
     88      -9.8080      2.00000
     89      -9.6551      2.00000
     90      -9.3646      2.00000
     91      -9.3081      2.00000
     92      -9.2331      2.00000
     93      -9.1954      2.00000
     94      -9.1764      2.00000
     95      -9.1697      2.00000
     96      -9.1337      2.00000
     97      -9.1012      2.00000
     98      -8.9860      2.00000
     99      -8.8259      2.00000
    100      -8.7906      2.00000
    101      -8.7464      2.00000
    102      -8.6818      2.00000
    103      -8.6628      2.00000
    104      -8.5722      2.00000
    105      -8.5026      2.00000
    106      -8.3841      2.00000
    107      -8.2939      2.00000
    108      -8.2754      2.00000
    109      -8.1725      2.00000
    110      -8.1332      2.00000
    111      -8.0955      2.00000
    112      -8.0534      2.00000
    113      -8.0305      2.00000
    114      -8.0210      2.00000
    115      -8.0041      2.00000
    116      -7.9853      2.00000
    117      -7.9392      2.00000
    118      -7.9237      2.00000
    119      -7.8824      2.00000
    120      -7.8650      2.00000
    121      -7.8481      2.00000
    122      -7.8331      2.00000
    123      -7.8016      2.00000
    124      -7.7606      2.00000
    125      -7.7466      2.00000
    126      -7.7394      2.00000
    127      -7.7155      2.00000
    128      -7.6810      2.00000
    129      -7.6615      2.00000
    130      -7.6005      2.00000
    131      -7.5783      2.00000
    132      -7.5233      2.00000
    133      -7.4828      2.00000
    134      -7.4689      2.00000
    135      -7.4389      2.00000
    136      -7.4214      2.00000
    137      -7.3382      2.00000
    138      -7.2032      2.00000
    139      -7.1379      2.00000
    140      -7.0517      2.00000
    141      -6.9794      2.00000
    142      -6.7591      2.00000
    143      -6.2364      2.00000
    144      -6.1003      2.00000
    145      -5.9835      2.00000
    146      -5.8828      2.00000
    147      -5.8035      2.00000
    148      -5.7272      2.00000
    149      -5.7160      2.00000
    150      -5.7054      2.00000
    151      -5.6826      2.00000
    152      -5.6456      2.00000
    153      -5.5946      2.00000
    154      -5.5717      2.00000
    155      -5.5329      2.00000
    156      -5.5017      2.00000
    157      -5.4700      2.00000
    158      -5.4051      2.00000
    159      -5.3837      2.00000
    160      -5.3741      2.00000
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    162      -5.3427      2.00000
    163      -5.3184      2.00000
    164      -5.2772      2.00000
    165      -5.2632      2.00000
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    167      -5.2097      2.00000
    168      -5.1930      2.00000
    169      -5.1638      2.00000
    170      -5.1475      2.00000
    171      -5.1388      2.00000
    172      -5.0873      2.00000
    173      -5.0745      2.00000
    174      -5.0673      2.00000
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    176      -5.0161      2.00000
    177      -4.9930      2.00000
    178      -4.9817      2.00000
    179      -4.9339      2.00000
    180      -4.8965      2.00000
    181      -4.8787      2.00000
    182      -4.8606      2.00000
    183      -4.8365      2.00000
    184      -4.7926      2.00000
    185      -4.7854      2.00000
    186      -4.7552      2.00000
    187      -4.7055      2.00000
    188      -4.6966      2.00000
    189      -4.6774      2.00000
    190      -4.6445      2.00000
    191      -4.6367      2.00000
    192      -4.5960      2.00000
    193      -4.5592      2.00000
    194      -4.5315      2.00000
    195      -4.5304      2.00000
    196      -4.5163      2.00000
    197      -4.4970      2.00000
    198      -4.4925      2.00000
    199      -4.4709      2.00000
    200      -4.4426      2.00000
    201      -4.4104      2.00000
    202      -4.3823      2.00000
    203      -4.3726      2.00000
    204      -4.3613      2.00000
    205      -4.3337      2.00000
    206      -4.3171      2.00000
    207      -4.2905      2.00000
    208      -4.2543      2.00000
    209      -4.2515      2.00000
    210      -4.2367      2.00000
    211      -4.1806      2.00000
    212      -4.1757      2.00000
    213      -4.1563      2.00000
    214      -4.1280      2.00000
    215      -4.1058      2.00000
    216      -4.0873      2.00000
    217      -4.0794      2.00000
    218      -4.0677      2.00000
    219      -3.9872      2.00000
    220      -3.9727      2.00000
    221      -3.9249      2.00000
    222      -3.8925      2.00000
    223      -3.8892      2.00000
    224      -3.8706      2.00000
    225      -3.8560      2.00000
    226      -3.8367      2.00000
    227      -3.8296      2.00000
    228      -3.8268      2.00000
    229      -3.8122      2.00000
    230      -3.7663      2.00000
    231      -3.7513      2.00000
    232      -3.7268      2.00000
    233      -3.7074      2.00000
    234      -3.6919      2.00000
    235      -3.6776      2.00000
    236      -3.6394      2.00000
    237      -3.6155      2.00000
    238      -3.5804      2.00000
    239      -3.5616      2.00000
    240      -3.5474      2.00000
    241      -3.5057      2.00000
    242      -3.4621      2.00000
    243      -3.4557      2.00000
    244      -3.4160      2.00000
    245      -3.4085      2.00000
    246      -3.3633      2.00000
    247      -3.3509      2.00000
    248      -3.3392      2.00000
    249      -3.3024      2.00000
    250      -3.2974      2.00000
    251      -3.2886      2.00000
    252      -3.2698      2.00000
    253      -3.2499      2.00000
    254      -3.2185      2.00000
    255      -3.1958      2.00000
    256      -3.1512      2.00000
    257      -3.1334      2.00000
    258      -3.1119      2.00000
    259      -3.1031      2.00000
    260      -3.0901      2.00000
    261      -3.0799      2.00000
    262      -3.0600      2.00000
    263      -3.0344      2.00000
    264      -3.0021      2.00000
    265      -2.9931      2.00000
    266      -2.9770      2.00000
    267      -2.9607      2.00000
    268      -2.9310      2.00000
    269      -2.8911      2.00000
    270      -2.8904      2.00000
    271      -2.8257      2.00000
    272      -2.7965      2.00000
    273      -2.7416      2.00000
    274      -2.6696      2.00000
    275      -2.6296      2.00000
    276      -2.5830      2.00000
    277      -2.5111      2.00000
    278      -2.4833      2.00000
    279      -2.4634      2.00000
    280      -1.2161      1.99933
    281       2.7945     -0.00000
    282       3.5740     -0.00000
    283       3.6659     -0.00000
    284       3.7420     -0.00000
    285       3.9843     -0.00000
    286       4.1877     -0.00000
    287       4.3517      0.00000
    288       4.7233      0.00000
    289       4.7477      0.00000
    290       4.7639      0.00000
    291       4.8389      0.00000
    292       4.8772      0.00000
    293       4.9251      0.00000
    294       5.1071      0.00000
    295       5.1817      0.00000
    296       5.3212      0.00000
    297       5.3873      0.00000
    298       5.4499      0.00000
    299       5.5305      0.00000
    300       5.6126      0.00000
    301       5.6719      0.00000
    302       5.7353      0.00000
    303       5.7653      0.00000
    304       5.7975      0.00000
    305       5.8247      0.00000
    306       5.9086      0.00000
    307       5.9751      0.00000
    308       6.0533      0.00000
    309       6.0777      0.00000
    310       6.1306      0.00000
    311       6.1400      0.00000
    312       6.1710      0.00000
    313       6.2269      0.00000
    314       6.2927      0.00000
    315       6.3106      0.00000
    316       6.3744      0.00000
    317       6.3974      0.00000
    318       6.4321      0.00000
    319       6.5103      0.00000
    320       6.5235      0.00000
    321       6.5411      0.00000
    322       6.5780      0.00000
    323       6.6156      0.00000
    324       6.6482      0.00000
    325       6.6556      0.00000
    326       6.6848      0.00000
    327       6.7272      0.00000
    328       6.7551      0.00000
    329       6.7724      0.00000
    330       6.8071      0.00000
    331       6.8261      0.00000
    332       6.8340      0.00000
    333       6.8513      0.00000
    334       6.8892      0.00000
    335       6.9157      0.00000
    336       6.9338      0.00000
    337       6.9425      0.00000
    338       6.9802      0.00000
    339       7.0441      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.4866      2.00000
      2     -21.9292      2.00000
      3     -21.8718      2.00000
      4     -21.7834      2.00000
      5     -21.7483      2.00000
      6     -21.5909      2.00000
      7     -21.5680      2.00000
      8     -21.5166      2.00000
      9     -21.4895      2.00000
     10     -21.3886      2.00000
     11     -21.3800      2.00000
     12     -21.3580      2.00000
     13     -21.3305      2.00000
     14     -21.3012      2.00000
     15     -21.2661      2.00000
     16     -21.2262      2.00000
     17     -21.2027      2.00000
     18     -21.1349      2.00000
     19     -21.0365      2.00000
     20     -20.9992      2.00000
     21     -20.9265      2.00000
     22     -20.8881      2.00000
     23     -20.8143      2.00000
     24     -20.7983      2.00000
     25     -20.7608      2.00000
     26     -20.7133      2.00000
     27     -20.6644      2.00000
     28     -20.6150      2.00000
     29     -20.5855      2.00000
     30     -20.5479      2.00000
     31     -20.5152      2.00000
     32     -20.4907      2.00000
     33     -20.4444      2.00000
     34     -20.3876      2.00000
     35     -20.3608      2.00000
     36     -20.2975      2.00000
     37     -20.2694      2.00000
     38     -20.2590      2.00000
     39     -20.2344      2.00000
     40     -20.2126      2.00000
     41     -20.2096      2.00000
     42     -20.1560      2.00000
     43     -20.1141      2.00000
     44     -20.0808      2.00000
     45     -20.0637      2.00000
     46     -20.0507      2.00000
     47     -20.0247      2.00000
     48     -20.0002      2.00000
     49     -19.9751      2.00000
     50     -19.9691      2.00000
     51     -19.9244      2.00000
     52     -19.9150      2.00000
     53     -19.9003      2.00000
     54     -19.8862      2.00000
     55     -19.8651      2.00000
     56     -19.8611      2.00000
     57     -19.8414      2.00000
     58     -19.8033      2.00000
     59     -19.7958      2.00000
     60     -19.7911      2.00000
     61     -19.7796      2.00000
     62     -19.7598      2.00000
     63     -19.6898      2.00000
     64     -19.6669      2.00000
     65     -19.6463      2.00000
     66     -19.6259      2.00000
     67     -19.6147      2.00000
     68     -19.5878      2.00000
     69     -19.5191      2.00000
     70     -19.1967      2.00000
     71     -11.5713      2.00000
     72     -11.4626      2.00000
     73     -11.2400      2.00000
     74     -11.0719      2.00000
     75     -10.9119      2.00000
     76     -10.8860      2.00000
     77     -10.7903      2.00000
     78     -10.6951      2.00000
     79     -10.6199      2.00000
     80     -10.5442      2.00000
     81     -10.5325      2.00000
     82     -10.5208      2.00000
     83     -10.4961      2.00000
     84     -10.4705      2.00000
     85     -10.0071      2.00000
     86      -9.9451      2.00000
     87      -9.9171      2.00000
     88      -9.8918      2.00000
     89      -9.4733      2.00000
     90      -9.3645      2.00000
     91      -9.3570      2.00000
     92      -9.2967      2.00000
     93      -9.2379      2.00000
     94      -9.1992      2.00000
     95      -9.1425      2.00000
     96      -9.1315      2.00000
     97      -9.1087      2.00000
     98      -8.9237      2.00000
     99      -8.9017      2.00000
    100      -8.7605      2.00000
    101      -8.6318      2.00000
    102      -8.5815      2.00000
    103      -8.5120      2.00000
    104      -8.4767      2.00000
    105      -8.4273      2.00000
    106      -8.4075      2.00000
    107      -8.3944      2.00000
    108      -8.3733      2.00000
    109      -8.3195      2.00000
    110      -8.2571      2.00000
    111      -8.1976      2.00000
    112      -8.1582      2.00000
    113      -8.0886      2.00000
    114      -8.0385      2.00000
    115      -7.9984      2.00000
    116      -7.9626      2.00000
    117      -7.9395      2.00000
    118      -7.9032      2.00000
    119      -7.8670      2.00000
    120      -7.8570      2.00000
    121      -7.8402      2.00000
    122      -7.8041      2.00000
    123      -7.7845      2.00000
    124      -7.7684      2.00000
    125      -7.7448      2.00000
    126      -7.7329      2.00000
    127      -7.6997      2.00000
    128      -7.6630      2.00000
    129      -7.6363      2.00000
    130      -7.6229      2.00000
    131      -7.6036      2.00000
    132      -7.5247      2.00000
    133      -7.5039      2.00000
    134      -7.4813      2.00000
    135      -7.3984      2.00000
    136      -7.3830      2.00000
    137      -7.3600      2.00000
    138      -7.2658      2.00000
    139      -7.1339      2.00000
    140      -7.0529      2.00000
    141      -7.0000      2.00000
    142      -6.7095      2.00000
    143      -6.2670      2.00000
    144      -6.0703      2.00000
    145      -6.0476      2.00000
    146      -5.9000      2.00000
    147      -5.8052      2.00000
    148      -5.7123      2.00000
    149      -5.6697      2.00000
    150      -5.6368      2.00000
    151      -5.6238      2.00000
    152      -5.6085      2.00000
    153      -5.5605      2.00000
    154      -5.5531      2.00000
    155      -5.5314      2.00000
    156      -5.5048      2.00000
    157      -5.4705      2.00000
    158      -5.4400      2.00000
    159      -5.4225      2.00000
    160      -5.4075      2.00000
    161      -5.3790      2.00000
    162      -5.3463      2.00000
    163      -5.3226      2.00000
    164      -5.2779      2.00000
    165      -5.2320      2.00000
    166      -5.2099      2.00000
    167      -5.1958      2.00000
    168      -5.1719      2.00000
    169      -5.1606      2.00000
    170      -5.1238      2.00000
    171      -5.1018      2.00000
    172      -5.0813      2.00000
    173      -5.0584      2.00000
    174      -5.0355      2.00000
    175      -5.0112      2.00000
    176      -4.9876      2.00000
    177      -4.9579      2.00000
    178      -4.9472      2.00000
    179      -4.9297      2.00000
    180      -4.8733      2.00000
    181      -4.8700      2.00000
    182      -4.8303      2.00000
    183      -4.8169      2.00000
    184      -4.8006      2.00000
    185      -4.7798      2.00000
    186      -4.7653      2.00000
    187      -4.7480      2.00000
    188      -4.7429      2.00000
    189      -4.7029      2.00000
    190      -4.6924      2.00000
    191      -4.6600      2.00000
    192      -4.6576      2.00000
    193      -4.6146      2.00000
    194      -4.5912      2.00000
    195      -4.5758      2.00000
    196      -4.5385      2.00000
    197      -4.5171      2.00000
    198      -4.4931      2.00000
    199      -4.4609      2.00000
    200      -4.4237      2.00000
    201      -4.3991      2.00000
    202      -4.3825      2.00000
    203      -4.3567      2.00000
    204      -4.3472      2.00000
    205      -4.3139      2.00000
    206      -4.2902      2.00000
    207      -4.2565      2.00000
    208      -4.2382      2.00000
    209      -4.2187      2.00000
    210      -4.1925      2.00000
    211      -4.1647      2.00000
    212      -4.1461      2.00000
    213      -4.1425      2.00000
    214      -4.1190      2.00000
    215      -4.0927      2.00000
    216      -4.0736      2.00000
    217      -4.0511      2.00000
    218      -4.0295      2.00000
    219      -4.0159      2.00000
    220      -4.0019      2.00000
    221      -3.9963      2.00000
    222      -3.9488      2.00000
    223      -3.9462      2.00000
    224      -3.9383      2.00000
    225      -3.9099      2.00000
    226      -3.8732      2.00000
    227      -3.8493      2.00000
    228      -3.8177      2.00000
    229      -3.7852      2.00000
    230      -3.7441      2.00000
    231      -3.7236      2.00000
    232      -3.7073      2.00000
    233      -3.6975      2.00000
    234      -3.6698      2.00000
    235      -3.6497      2.00000
    236      -3.6204      2.00000
    237      -3.6138      2.00000
    238      -3.6056      2.00000
    239      -3.5376      2.00000
    240      -3.4983      2.00000
    241      -3.4878      2.00000
    242      -3.4687      2.00000
    243      -3.4405      2.00000
    244      -3.4300      2.00000
    245      -3.4207      2.00000
    246      -3.3501      2.00000
    247      -3.3443      2.00000
    248      -3.3409      2.00000
    249      -3.3229      2.00000
    250      -3.3007      2.00000
    251      -3.2727      2.00000
    252      -3.2545      2.00000
    253      -3.2436      2.00000
    254      -3.2214      2.00000
    255      -3.2007      2.00000
    256      -3.1938      2.00000
    257      -3.1661      2.00000
    258      -3.1440      2.00000
    259      -3.1233      2.00000
    260      -3.1065      2.00000
    261      -3.0835      2.00000
    262      -3.0527      2.00000
    263      -3.0391      2.00000
    264      -3.0050      2.00000
    265      -2.9922      2.00000
    266      -2.9579      2.00000
    267      -2.9374      2.00000
    268      -2.9305      2.00000
    269      -2.9149      2.00000
    270      -2.8876      2.00000
    271      -2.8792      2.00000
    272      -2.7759      2.00000
    273      -2.7220      2.00000
    274      -2.6832      2.00000
    275      -2.6194      2.00000
    276      -2.6100      2.00000
    277      -2.5042      2.00000
    278      -2.4776      2.00000
    279      -2.4456      2.00000
    280      -1.2168      2.00070
    281       2.9859     -0.00000
    282       3.2922     -0.00000
    283       3.6300     -0.00000
    284       3.6751     -0.00000
    285       4.0666     -0.00000
    286       4.0965     -0.00000
    287       4.4488      0.00000
    288       4.6796      0.00000
    289       4.7556      0.00000
    290       4.7857      0.00000
    291       4.8344      0.00000
    292       4.8462      0.00000
    293       5.0447      0.00000
    294       5.1789      0.00000
    295       5.2771      0.00000
    296       5.2999      0.00000
    297       5.3748      0.00000
    298       5.4820      0.00000
    299       5.5365      0.00000
    300       5.5836      0.00000
    301       5.6436      0.00000
    302       5.6556      0.00000
    303       5.7370      0.00000
    304       5.7833      0.00000
    305       5.8681      0.00000
    306       5.9011      0.00000
    307       5.9228      0.00000
    308       5.9774      0.00000
    309       6.0167      0.00000
    310       6.1136      0.00000
    311       6.1759      0.00000
    312       6.2488      0.00000
    313       6.2626      0.00000
    314       6.2932      0.00000
    315       6.3819      0.00000
    316       6.3938      0.00000
    317       6.4157      0.00000
    318       6.4404      0.00000
    319       6.4669      0.00000
    320       6.4878      0.00000
    321       6.5233      0.00000
    322       6.5272      0.00000
    323       6.6013      0.00000
    324       6.6292      0.00000
    325       6.6578      0.00000
    326       6.6739      0.00000
    327       6.7181      0.00000
    328       6.7512      0.00000
    329       6.7594      0.00000
    330       6.7838      0.00000
    331       6.7889      0.00000
    332       6.8293      0.00000
    333       6.8445      0.00000
    334       6.9136      0.00000
    335       6.9232      0.00000
    336       6.9724      0.00000
    337       6.9829      0.00000
    338       7.0306      0.00000
    339       7.0705      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.4707      2.00000
      2     -21.9593      2.00000
      3     -21.8566      2.00000
      4     -21.7557      2.00000
      5     -21.6940      2.00000
      6     -21.6759      2.00000
      7     -21.5820      2.00000
      8     -21.5167      2.00000
      9     -21.4888      2.00000
     10     -21.4547      2.00000
     11     -21.4019      2.00000
     12     -21.3806      2.00000
     13     -21.3180      2.00000
     14     -21.3027      2.00000
     15     -21.2373      2.00000
     16     -21.1917      2.00000
     17     -21.1592      2.00000
     18     -21.1187      2.00000
     19     -21.0904      2.00000
     20     -20.9861      2.00000
     21     -20.9652      2.00000
     22     -20.9286      2.00000
     23     -20.8286      2.00000
     24     -20.8045      2.00000
     25     -20.7394      2.00000
     26     -20.6916      2.00000
     27     -20.6586      2.00000
     28     -20.5918      2.00000
     29     -20.5418      2.00000
     30     -20.5106      2.00000
     31     -20.4823      2.00000
     32     -20.4507      2.00000
     33     -20.4299      2.00000
     34     -20.4007      2.00000
     35     -20.3932      2.00000
     36     -20.3468      2.00000
     37     -20.2722      2.00000
     38     -20.2270      2.00000
     39     -20.2072      2.00000
     40     -20.1569      2.00000
     41     -20.1269      2.00000
     42     -20.1208      2.00000
     43     -20.1025      2.00000
     44     -20.0924      2.00000
     45     -20.0804      2.00000
     46     -20.0702      2.00000
     47     -20.0511      2.00000
     48     -20.0349      2.00000
     49     -19.9988      2.00000
     50     -19.9784      2.00000
     51     -19.9623      2.00000
     52     -19.9393      2.00000
     53     -19.9011      2.00000
     54     -19.8872      2.00000
     55     -19.8691      2.00000
     56     -19.8542      2.00000
     57     -19.8449      2.00000
     58     -19.8072      2.00000
     59     -19.8002      2.00000
     60     -19.7847      2.00000
     61     -19.7633      2.00000
     62     -19.7497      2.00000
     63     -19.7450      2.00000
     64     -19.7282      2.00000
     65     -19.6322      2.00000
     66     -19.6157      2.00000
     67     -19.6098      2.00000
     68     -19.5860      2.00000
     69     -19.5181      2.00000
     70     -19.1968      2.00000
     71     -11.4281      2.00000
     72     -11.2435      2.00000
     73     -11.1840      2.00000
     74     -11.1194      2.00000
     75     -11.0878      2.00000
     76     -10.9097      2.00000
     77     -10.8636      2.00000
     78     -10.8503      2.00000
     79     -10.7793      2.00000
     80     -10.7146      2.00000
     81     -10.5247      2.00000
     82     -10.4420      2.00000
     83     -10.3484      2.00000
     84     -10.3082      2.00000
     85     -10.0341      2.00000
     86     -10.0051      2.00000
     87      -9.8733      2.00000
     88      -9.7440      2.00000
     89      -9.5565      2.00000
     90      -9.4924      2.00000
     91      -9.4674      2.00000
     92      -9.2974      2.00000
     93      -9.2524      2.00000
     94      -9.1497      2.00000
     95      -9.1216      2.00000
     96      -9.0153      2.00000
     97      -8.9373      2.00000
     98      -8.8550      2.00000
     99      -8.8103      2.00000
    100      -8.7834      2.00000
    101      -8.7274      2.00000
    102      -8.7169      2.00000
    103      -8.6671      2.00000
    104      -8.5049      2.00000
    105      -8.4445      2.00000
    106      -8.4227      2.00000
    107      -8.3681      2.00000
    108      -8.3514      2.00000
    109      -8.3202      2.00000
    110      -8.2540      2.00000
    111      -8.1678      2.00000
    112      -8.0979      2.00000
    113      -8.0101      2.00000
    114      -8.0041      2.00000
    115      -7.9802      2.00000
    116      -7.9592      2.00000
    117      -7.9404      2.00000
    118      -7.9269      2.00000
    119      -7.8975      2.00000
    120      -7.8648      2.00000
    121      -7.8372      2.00000
    122      -7.8249      2.00000
    123      -7.7914      2.00000
    124      -7.7825      2.00000
    125      -7.7562      2.00000
    126      -7.7107      2.00000
    127      -7.6947      2.00000
    128      -7.6660      2.00000
    129      -7.6532      2.00000
    130      -7.6291      2.00000
    131      -7.6168      2.00000
    132      -7.5252      2.00000
    133      -7.5118      2.00000
    134      -7.4636      2.00000
    135      -7.4497      2.00000
    136      -7.3986      2.00000
    137      -7.3859      2.00000
    138      -7.1815      2.00000
    139      -7.1572      2.00000
    140      -7.0526      2.00000
    141      -6.9936      2.00000
    142      -6.7579      2.00000
    143      -6.1890      2.00000
    144      -6.0964      2.00000
    145      -5.9883      2.00000
    146      -5.8748      2.00000
    147      -5.7960      2.00000
    148      -5.7724      2.00000
    149      -5.6938      2.00000
    150      -5.6307      2.00000
    151      -5.6165      2.00000
    152      -5.5912      2.00000
    153      -5.5899      2.00000
    154      -5.5428      2.00000
    155      -5.5333      2.00000
    156      -5.5192      2.00000
    157      -5.4669      2.00000
    158      -5.4404      2.00000
    159      -5.3927      2.00000
    160      -5.3559      2.00000
    161      -5.3312      2.00000
    162      -5.3218      2.00000
    163      -5.3117      2.00000
    164      -5.2689      2.00000
    165      -5.2617      2.00000
    166      -5.2464      2.00000
    167      -5.2187      2.00000
    168      -5.2063      2.00000
    169      -5.1895      2.00000
    170      -5.1514      2.00000
    171      -5.1311      2.00000
    172      -5.1018      2.00000
    173      -5.0688      2.00000
    174      -5.0306      2.00000
    175      -5.0165      2.00000
    176      -4.9559      2.00000
    177      -4.9413      2.00000
    178      -4.9293      2.00000
    179      -4.8947      2.00000
    180      -4.8750      2.00000
    181      -4.8665      2.00000
    182      -4.8468      2.00000
    183      -4.8356      2.00000
    184      -4.8213      2.00000
    185      -4.7843      2.00000
    186      -4.7749      2.00000
    187      -4.7560      2.00000
    188      -4.7435      2.00000
    189      -4.7048      2.00000
    190      -4.6770      2.00000
    191      -4.6722      2.00000
    192      -4.6431      2.00000
    193      -4.6090      2.00000
    194      -4.5792      2.00000
    195      -4.5454      2.00000
    196      -4.4930      2.00000
    197      -4.4739      2.00000
    198      -4.4711      2.00000
    199      -4.4306      2.00000
    200      -4.4178      2.00000
    201      -4.3903      2.00000
    202      -4.3753      2.00000
    203      -4.3638      2.00000
    204      -4.3324      2.00000
    205      -4.2943      2.00000
    206      -4.2815      2.00000
    207      -4.2496      2.00000
    208      -4.2288      2.00000
    209      -4.2195      2.00000
    210      -4.2122      2.00000
    211      -4.2044      2.00000
    212      -4.1718      2.00000
    213      -4.1637      2.00000
    214      -4.1565      2.00000
    215      -4.1227      2.00000
    216      -4.0782      2.00000
    217      -4.0555      2.00000
    218      -4.0250      2.00000
    219      -3.9921      2.00000
    220      -3.9801      2.00000
    221      -3.9654      2.00000
    222      -3.9478      2.00000
    223      -3.9236      2.00000
    224      -3.9213      2.00000
    225      -3.8833      2.00000
    226      -3.8726      2.00000
    227      -3.8373      2.00000
    228      -3.8290      2.00000
    229      -3.7935      2.00000
    230      -3.7881      2.00000
    231      -3.7524      2.00000
    232      -3.7365      2.00000
    233      -3.7192      2.00000
    234      -3.6965      2.00000
    235      -3.6794      2.00000
    236      -3.6546      2.00000
    237      -3.6257      2.00000
    238      -3.5922      2.00000
    239      -3.5713      2.00000
    240      -3.5382      2.00000
    241      -3.5302      2.00000
    242      -3.5087      2.00000
    243      -3.4380      2.00000
    244      -3.4063      2.00000
    245      -3.4036      2.00000
    246      -3.3489      2.00000
    247      -3.3362      2.00000
    248      -3.3173      2.00000
    249      -3.3100      2.00000
    250      -3.2666      2.00000
    251      -3.2568      2.00000
    252      -3.2533      2.00000
    253      -3.2160      2.00000
    254      -3.2058      2.00000
    255      -3.1915      2.00000
    256      -3.1632      2.00000
    257      -3.1573      2.00000
    258      -3.1262      2.00000
    259      -3.1231      2.00000
    260      -3.0857      2.00000
    261      -3.0715      2.00000
    262      -3.0482      2.00000
    263      -3.0286      2.00000
    264      -3.0127      2.00000
    265      -2.9962      2.00000
    266      -2.9501      2.00000
    267      -2.9434      2.00000
    268      -2.9383      2.00000
    269      -2.9076      2.00000
    270      -2.8942      2.00000
    271      -2.8871      2.00000
    272      -2.8096      2.00000
    273      -2.7378      2.00000
    274      -2.7288      2.00000
    275      -2.5695      2.00000
    276      -2.5545      2.00000
    277      -2.5334      2.00000
    278      -2.5095      2.00000
    279      -2.4980      2.00000
    280      -1.2165      2.00005
    281       3.1945     -0.00000
    282       3.5226     -0.00000
    283       4.0309     -0.00000
    284       4.0601     -0.00000
    285       4.0950     -0.00000
    286       4.1136     -0.00000
    287       4.1653     -0.00000
    288       4.2153     -0.00000
    289       4.3939      0.00000
    290       4.4886      0.00000
    291       4.6557      0.00000
    292       4.7028      0.00000
    293       4.8452      0.00000
    294       4.9904      0.00000
    295       5.1046      0.00000
    296       5.2142      0.00000
    297       5.3238      0.00000
    298       5.3830      0.00000
    299       5.5015      0.00000
    300       5.6300      0.00000
    301       5.6371      0.00000
    302       5.6908      0.00000
    303       5.6987      0.00000
    304       5.8450      0.00000
    305       5.9701      0.00000
    306       5.9963      0.00000
    307       6.0983      0.00000
    308       6.1193      0.00000
    309       6.1637      0.00000
    310       6.2370      0.00000
    311       6.2506      0.00000
    312       6.2990      0.00000
    313       6.3466      0.00000
    314       6.3613      0.00000
    315       6.3953      0.00000
    316       6.4443      0.00000
    317       6.4717      0.00000
    318       6.4964      0.00000
    319       6.5329      0.00000
    320       6.5548      0.00000
    321       6.5684      0.00000
    322       6.6386      0.00000
    323       6.6619      0.00000
    324       6.6923      0.00000
    325       6.7216      0.00000
    326       6.7508      0.00000
    327       6.7646      0.00000
    328       6.7656      0.00000
    329       6.8157      0.00000
    330       6.8477      0.00000
    331       6.8798      0.00000
    332       6.8873      0.00000
    333       6.9033      0.00000
    334       6.9195      0.00000
    335       6.9580      0.00000
    336       6.9635      0.00000
    337       6.9831      0.00000
    338       7.0010      0.00000
    339       7.0479      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   7.989  -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   7.989  -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  -0.013  -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  -0.013   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   57980.67272 57806.59133-69479.98720   -52.50594   451.90190  -212.29808
  Hartree 67885.18208 67503.37526-57166.10397    10.89015   478.57101  -143.13046
  E(xc)   -2611.06866 -2609.76175 -2611.25380     0.69705    -0.14030    -0.47929
  Local  ************************118740.98437    54.28071  -951.45693   321.77420
  n-local  -799.87791  -794.51285  -781.02008   -10.72796    -4.29901     0.80205
  augment   334.99013   332.21047   329.78573     0.41719     1.72859     2.01730
  Kinetic 10527.86570 10481.63476 10443.87379     4.22874    25.84665    28.60366
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -16.5595709    -23.9622111    -40.1239525      7.2799429      2.1519187     -2.7106170
  in kB      -11.9268924    -17.2585821    -28.8989412      5.2433180      1.5499015     -1.9522992
  external PRESSURE =     -19.3614719 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   -.470E+00 -.789E+00 -.170E-01   -.516E-04 -.114E-03 -.238E-03
   0.235E+01 0.786E+01 0.232E+03   -.250E+01 -.765E+01 -.232E+03   0.764E-01 -.262E+00 -.296E+00   0.859E-05 -.391E-04 0.205E-03
   0.448E+02 0.569E+02 -.458E+03   -.447E+02 -.580E+02 0.458E+03   -.124E+00 0.121E+01 0.298E+00   0.597E-04 -.227E-03 0.404E-03
   0.243E+01 -.906E+01 0.509E+03   -.276E+01 0.117E+02 -.510E+03   0.314E+00 -.271E+01 0.147E+01   0.100E-04 -.245E-04 0.144E-03
   0.179E+02 -.502E+00 -.764E+02   -.150E+02 0.186E+01 0.770E+02   -.290E+01 -.817E+00 -.120E+01   -.101E-03 -.463E-04 -.423E-03
   0.816E+01 0.297E+00 0.376E+03   -.798E+01 -.110E+00 -.376E+03   -.184E+00 -.173E+00 0.301E+00   -.326E-04 -.558E-04 0.436E-03
   -.609E+01 0.412E+01 -.215E+03   -.460E+00 -.133E+01 0.216E+03   0.652E+01 -.284E+01 -.803E+00   0.415E-04 -.317E-04 -.116E-03
   -.445E+00 -.438E-01 0.750E+02   0.319E+00 -.118E+00 -.748E+02   0.204E-01 -.301E-01 0.181E-01   -.127E-04 0.856E-04 -.191E-03
   -.305E+00 0.556E+01 0.228E+03   0.166E+00 -.521E+01 -.228E+03   0.958E-01 -.343E+00 -.258E+00   0.124E-04 0.162E-04 0.234E-03
   0.267E+02 -.656E+02 -.455E+03   -.290E+02 0.647E+02 0.454E+03   0.230E+01 0.825E+00 0.968E+00   0.300E-04 0.279E-03 0.739E-03
   0.323E+01 -.146E+02 0.510E+03   -.346E+01 0.172E+02 -.511E+03   0.227E+00 -.262E+01 0.162E+01   -.102E-04 0.199E-03 0.375E-04
   0.881E+01 -.932E+00 -.104E+03   -.839E+01 -.200E-01 0.103E+03   0.311E-01 0.571E+00 0.112E+01   -.112E-03 0.508E-04 -.297E-03
   0.663E+01 -.220E+01 0.374E+03   -.657E+01 0.218E+01 -.375E+03   -.718E-01 -.211E-01 0.386E+00   -.451E-04 0.940E-04 0.421E-03
   0.516E+01 0.236E+02 -.271E+03   -.449E+01 -.220E+02 0.272E+03   -.649E+00 -.159E+01 -.147E+01   0.351E-04 0.213E-04 -.492E-04
   -.411E+01 -.148E+01 0.822E+02   0.418E+01 0.103E+01 -.827E+02   -.432E-01 0.411E+00 0.263E+00   0.605E-04 -.102E-03 -.205E-03
   -.653E+01 0.637E+01 0.228E+03   0.652E+01 -.609E+01 -.228E+03   0.811E-01 -.305E+00 0.258E+00   -.964E-05 -.208E-04 0.218E-03
   -.480E+02 0.872E+02 -.498E+03   0.449E+02 -.835E+02 0.495E+03   0.316E+01 -.371E+01 0.261E+01   -.165E-04 -.157E-03 0.203E-03
   -.597E+01 -.427E+01 0.512E+03   0.557E+01 0.708E+01 -.513E+03   0.437E+00 -.282E+01 0.158E+01   0.547E-05 -.797E-04 0.231E-03
   0.122E+01 -.164E+02 -.636E+02   -.195E+01 0.177E+02 0.631E+02   0.471E+00 -.388E+00 0.318E+00   0.106E-03 -.351E-04 -.444E-03
   -.127E+01 0.736E+00 0.381E+03   0.131E+01 -.697E+00 -.381E+03   -.191E-01 0.264E-01 -.323E+00   0.245E-04 -.773E-04 0.444E-03
   -.121E+02 -.252E+02 -.229E+03   0.148E+02 0.245E+02 0.227E+03   -.267E+01 0.700E+00 0.179E+01   0.119E-04 -.269E-04 -.156E-03
   -.258E+01 -.873E+01 0.754E+02   0.240E+01 0.772E+01 -.751E+02   0.123E+00 0.924E+00 -.190E+00   0.412E-04 0.934E-04 -.183E-03
   -.264E-01 0.448E+01 0.233E+03   0.414E+00 -.426E+01 -.233E+03   -.316E+00 -.202E+00 0.249E+00   -.245E-04 0.248E-04 0.233E-03
   -.414E+02 -.777E+02 -.479E+03   0.370E+02 0.790E+02 0.482E+03   0.437E+01 -.136E+01 -.303E+01   -.416E-04 0.126E-03 0.632E-03
   -.671E+01 -.684E+01 0.513E+03   0.618E+01 0.963E+01 -.514E+03   0.571E+00 -.280E+01 0.160E+01   -.611E-05 0.183E-03 0.132E-03
   -.386E+01 0.447E+01 -.103E+03   0.273E+01 -.597E+01 0.102E+03   0.151E+01 0.830E+00 0.254E+01   0.913E-04 0.652E-05 -.330E-03
   -.266E+01 -.645E+01 0.386E+03   0.245E+01 0.608E+01 -.386E+03   0.211E+00 0.373E+00 -.550E-01   0.262E-04 0.110E-03 0.440E-03
   -.202E+02 0.922E+01 -.282E+03   0.182E+02 -.107E+02 0.281E+03   0.201E+01 0.154E+01 0.109E+01   -.369E-04 0.248E-04 -.103E-03
   -.280E+02 0.235E+02 -.558E+03   0.315E+02 -.228E+02 0.556E+03   -.354E+01 -.704E+00 0.215E+01   0.280E-04 0.187E-03 0.707E-03
   -.155E+01 0.712E+02 -.575E+03   -.533E+00 -.697E+02 0.572E+03   0.206E+01 -.143E+01 0.282E+01   -.586E-04 -.108E-03 0.675E-03
   0.192E+02 -.118E+02 -.559E+03   -.167E+02 0.135E+02 0.558E+03   -.262E+01 -.174E+01 0.507E+00   -.106E-03 0.269E-03 0.995E-03
   0.767E+02 -.484E+02 0.903E+03   -.966E+02 0.415E+02 -.929E+03   0.198E+02 0.691E+01 0.256E+02   0.653E-04 -.318E-03 -.252E-03
   0.511E+02 -.238E+02 -.116E+03   -.616E+02 0.359E+02 0.129E+03   0.104E+02 -.122E+02 -.125E+02   -.263E-03 -.196E-03 -.477E-03
   0.108E+03 0.540E+01 0.459E+03   -.132E+03 -.711E+01 -.458E+03   0.240E+02 0.171E+01 -.228E+00   0.348E-05 -.961E-04 0.580E-03
   0.915E+02 0.987E+02 -.341E+03   -.101E+03 -.109E+03 0.322E+03   0.990E+01 0.986E+01 0.193E+02   -.623E-04 -.441E-03 0.153E-03
   -.377E+02 0.794E+02 0.864E+03   0.312E+02 -.109E+03 -.849E+03   0.656E+01 0.291E+02 -.144E+02   0.600E-04 -.785E-04 -.484E-03
   -.615E+02 -.288E+02 0.713E+02   0.799E+02 0.385E+02 -.803E+02   -.184E+02 -.981E+01 0.893E+01   -.176E-03 -.194E-03 -.565E-03
   -.857E+02 0.648E+01 0.448E+03   0.107E+03 -.905E+01 -.448E+03   -.211E+02 0.250E+01 -.542E-01   0.820E-05 -.122E-03 0.625E-03
   0.356E+02 -.271E+02 -.620E+03   -.292E+02 0.140E+02 0.635E+03   -.628E+01 0.131E+02 -.152E+02   0.144E-04 0.287E-03 0.637E-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   -.518E-04 -.514E-05 0.588E-03
   0.639E+02 -.114E+02 -.902E+02   -.778E+02 0.873E+01 0.747E+02   0.134E+02 0.200E+01 0.166E+02   0.244E-03 -.242E-04 -.803E-03
   0.168E+02 -.936E+02 0.642E+03   -.186E+02 0.115E+03 -.637E+03   0.176E+01 -.212E+02 -.441E+01   -.101E-03 -.122E-03 0.512E-03
   0.470E+02 -.950E+02 -.327E+03   -.517E+02 0.113E+03 0.343E+03   0.477E+01 -.178E+02 -.161E+02   -.182E-03 -.722E-04 -.507E-03
   -.212E+02 0.980E+02 0.160E+03   0.281E+02 -.120E+03 -.151E+03   -.681E+01 0.217E+02 -.895E+01   0.101E-04 -.755E-04 -.121E-03
   0.756E+02 0.886E+02 -.864E+03   -.787E+02 -.723E+02 0.894E+03   0.308E+01 -.163E+02 -.301E+02   0.218E-03 -.400E-03 0.690E-03
   -.255E+02 -.453E+02 0.304E+03   0.320E+02 0.585E+02 -.314E+03   -.654E+01 -.132E+02 0.107E+02   -.783E-04 -.195E-03 0.114E-03
   -.552E+02 0.110E+03 -.959E+03   0.579E+02 -.117E+03 0.982E+03   -.263E+01 0.667E+01 -.229E+02   0.209E-04 0.161E-03 0.757E-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   0.245E-03 -.378E-03 0.147E-04
   0.723E+02 -.457E+02 -.684E+02   -.876E+02 0.549E+02 0.777E+02   0.150E+02 -.900E+01 -.981E+01   -.111E-03 0.189E-03 -.551E-03
   0.103E+03 -.295E+00 0.456E+03   -.127E+03 -.117E+01 -.456E+03   0.241E+02 0.151E+01 -.428E+00   0.354E-04 0.126E-03 0.618E-03
   -.654E+02 -.157E+02 -.448E+03   0.832E+02 0.454E+01 0.437E+03   -.179E+02 0.112E+02 0.115E+02   0.588E-04 0.473E-03 0.279E-03
   -.456E+02 0.852E+02 0.861E+03   0.398E+02 -.114E+03 -.845E+03   0.583E+01 0.288E+02 -.158E+02   0.137E-03 0.350E-03 -.625E-03
   -.519E+02 -.413E+02 0.600E+02   0.664E+02 0.518E+02 -.709E+02   -.146E+02 -.103E+02 0.108E+02   -.161E-03 0.188E-03 -.278E-03
   -.892E+02 0.392E+01 0.448E+03   0.111E+03 -.565E+01 -.447E+03   -.219E+02 0.171E+01 -.170E+00   -.772E-05 0.512E-04 0.663E-03
   -.631E+02 0.769E+02 -.702E+03   0.833E+02 -.845E+02 0.719E+03   -.202E+02 0.761E+01 -.170E+02   -.242E-05 -.174E-03 0.488E-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   -.629E-04 0.286E-03 0.531E-03
   0.486E+02 0.302E+02 -.144E+03   -.605E+02 -.336E+02 0.127E+03   0.121E+02 0.333E+01 0.172E+02   0.133E-03 0.719E-04 -.403E-03
   0.183E+02 -.985E+02 0.648E+03   -.200E+02 0.120E+03 -.644E+03   0.163E+01 -.211E+02 -.374E+01   -.142E-03 0.120E-03 0.433E-03
   0.568E+02 0.207E+02 -.405E+03   -.687E+02 -.210E+02 0.421E+03   0.119E+02 0.335E+00 -.163E+02   -.115E-03 0.946E-04 -.292E-03
   -.356E+02 0.763E+02 0.132E+03   0.450E+02 -.955E+02 -.118E+03   -.933E+01 0.191E+02 -.132E+02   0.306E-04 0.119E-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   -.468E-04 0.467E-04 0.265E-03
   -.104E+03 -.607E+02 -.959E+03   0.114E+03 0.683E+02 0.984E+03   -.100E+02 -.764E+01 -.253E+02   0.123E-03 0.249E-03 0.148E-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   0.542E-04 -.294E-03 -.164E-03
   0.527E+02 -.162E+02 -.116E+03   -.658E+02 0.299E+02 0.130E+03   0.132E+02 -.138E+02 -.143E+02   0.260E-03 -.226E-03 -.598E-03
   0.600E+02 0.410E+02 0.546E+03   -.762E+02 -.518E+02 -.558E+03   0.162E+02 0.108E+02 0.122E+02   0.863E-04 -.897E-04 0.722E-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   0.221E-03 -.357E-03 -.180E-03
   -.579E+02 0.822E+02 0.857E+03   0.546E+02 -.111E+03 -.841E+03   0.332E+01 0.289E+02 -.166E+02   0.256E-03 -.147E-03 -.316E-03
   -.790E+02 -.454E+02 0.118E+03   0.970E+02 0.568E+02 -.132E+03   -.180E+02 -.115E+02 0.136E+02   0.654E-04 -.165E-03 -.522E-03
   -.327E+02 0.437E+02 0.345E+03   0.399E+02 -.561E+02 -.330E+03   -.715E+01 0.123E+02 -.156E+02   -.135E-04 -.124E-03 0.452E-03
   -.862E+02 -.103E+03 -.496E+03   0.969E+02 0.127E+03 0.490E+03   -.106E+02 -.233E+02 0.618E+01   -.147E-03 -.192E-04 0.390E-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   0.679E-04 -.101E-03 0.535E-03
   0.749E+01 0.641E+02 -.126E+03   -.119E+02 -.807E+02 0.112E+03   0.554E+01 0.162E+02 0.124E+02   -.262E-03 -.224E-03 -.339E-03
   0.541E+01 -.822E+02 0.644E+03   -.823E+01 0.102E+03 -.639E+03   0.278E+01 -.197E+02 -.487E+01   0.401E-04 -.178E-03 0.635E-03
   -.878E+01 -.143E+03 -.315E+03   0.117E+01 0.164E+03 0.329E+03   0.762E+01 -.210E+02 -.135E+02   0.238E-03 0.333E-04 -.476E-03
   -.313E+02 0.592E+02 0.148E+03   0.365E+02 -.744E+02 -.136E+03   -.527E+01 0.152E+02 -.118E+02   -.242E-04 -.419E-04 0.192E-04
   0.150E+02 0.213E+03 -.911E+03   -.208E+02 -.238E+03 0.926E+03   0.588E+01 0.246E+02 -.155E+02   -.136E-03 -.426E-03 0.803E-03
   -.146E+02 -.614E+02 0.291E+03   0.180E+02 0.777E+02 -.300E+03   -.332E+01 -.163E+02 0.909E+01   0.831E-04 -.146E-03 0.132E-03
   0.747E+02 0.112E+03 -.101E+04   -.882E+02 -.113E+03 0.104E+04   0.135E+02 0.123E+01 -.298E+02   0.887E-04 -.431E-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 -.388E-03 0.934E-04
   0.471E+02 -.597E+02 -.109E+03   -.582E+02 0.718E+02 0.124E+03   0.109E+02 -.121E+02 -.154E+02   0.253E-03 0.212E-03 -.672E-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   0.598E-04 0.878E-04 0.790E-03
   -.388E+02 0.515E+00 -.497E+03   0.439E+02 -.154E+02 0.487E+03   -.507E+01 0.149E+02 0.108E+02   -.152E-03 0.334E-03 0.458E-03
   -.555E+02 0.822E+02 0.857E+03   0.511E+02 -.111E+03 -.841E+03   0.441E+01 0.289E+02 -.165E+02   0.141E-03 0.372E-03 -.385E-03
   -.600E+02 -.364E+02 0.814E+02   0.751E+02 0.484E+02 -.945E+02   -.151E+02 -.119E+02 0.130E+02   0.614E-05 0.152E-03 -.209E-03
   -.509E+02 0.348E+02 0.360E+03   0.615E+02 -.466E+02 -.346E+03   -.106E+02 0.118E+02 -.133E+02   0.174E-04 0.129E-03 0.516E-03
   -.105E+03 0.592E+02 -.652E+03   0.123E+03 -.671E+02 0.660E+03   -.181E+02 0.794E+01 -.757E+01   -.828E-04 -.261E-03 0.103E-03
   0.461E+01 0.490E+02 0.702E+03   -.466E+01 -.641E+02 -.706E+03   0.117E+00 0.150E+02 0.390E+01   0.818E-04 0.338E-03 0.424E-03
   0.433E+02 0.615E+02 -.176E+03   -.568E+02 -.763E+02 0.160E+03   0.129E+02 0.154E+02 0.172E+02   -.546E-04 0.244E-03 -.497E-03
   0.109E+01 -.922E+02 0.656E+03   -.327E+01 0.113E+03 -.652E+03   0.213E+01 -.205E+02 -.387E+01   0.694E-04 0.146E-03 0.504E-03
   0.257E+02 0.179E+02 -.391E+03   -.362E+02 -.119E+02 0.403E+03   0.105E+02 -.607E+01 -.123E+02   0.122E-03 -.121E-04 -.277E-03
   -.361E+02 0.226E+02 0.128E+03   0.459E+02 -.300E+02 -.114E+03   -.978E+01 0.743E+01 -.144E+02   -.875E-04 0.119E-03 -.424E-05
   0.378E+02 -.825E+02 -.605E+03   -.463E+02 0.787E+02 0.579E+03   0.851E+01 0.379E+01 0.258E+02   0.832E-04 0.551E-03 0.120E-02
   -.230E+02 -.529E+02 0.302E+03   0.286E+02 0.660E+02 -.314E+03   -.562E+01 -.131E+02 0.114E+02   0.663E-04 0.943E-04 0.283E-03
   0.923E+02 -.144E+03 -.862E+03   -.104E+03 0.158E+03 0.880E+03   0.113E+02 -.136E+02 -.179E+02   -.182E-03 0.542E-03 0.158E-02
   -.182E+01 0.978E+02 -.966E+03   0.659E+01 -.103E+03 0.986E+03   -.471E+01 0.568E+01 -.200E+02   -.121E-03 0.691E-04 0.153E-02
   0.602E+01 0.183E+02 -.476E+03   -.291E+02 0.101E+01 0.468E+03   0.230E+02 -.194E+02 0.800E+01   0.150E-03 -.279E-03 0.367E-03
   -.732E+02 -.165E+03 -.949E+03   0.969E+02 0.156E+03 0.977E+03   -.237E+02 0.912E+01 -.285E+02   -.295E-03 -.306E-03 0.785E-03
   -.918E+02 0.888E+01 -.926E+03   0.114E+03 0.220E+02 0.935E+03   -.223E+02 -.310E+02 -.933E+01   -.973E-04 0.219E-03 0.177E-02
   0.993E+02 -.160E+03 -.740E+03   -.111E+03 0.188E+03 0.717E+03   0.120E+02 -.274E+02 0.226E+02   0.127E-03 0.313E-03 0.142E-02
   -.416E+02 -.263E+02 -.930E+03   0.151E+02 0.339E+02 0.956E+03   0.265E+02 -.758E+01 -.257E+02   -.151E-03 0.214E-03 0.140E-02
   0.133E+03 -.859E+02 -.714E+03   -.167E+03 0.916E+02 0.746E+03   0.341E+02 -.548E+01 -.325E+02   -.640E-03 0.185E-03 0.100E-02
   -.121E+02 -.496E+02 0.134E+03   0.142E+02 0.565E+02 -.133E+03   -.212E+01 -.686E+01 -.533E+00   -.110E-04 -.652E-04 -.498E-04
   -.436E+02 -.176E+02 0.210E+03   0.474E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.708E+01   0.661E-05 -.169E-04 -.144E-03
   -.196E+02 -.466E+02 0.140E+03   0.227E+02 0.532E+02 -.140E+03   -.307E+01 -.656E+01 0.131E+00   0.104E-04 -.291E-04 -.340E-04
   -.430E+02 -.137E+02 0.210E+03   0.467E+02 0.157E+02 -.217E+03   -.373E+01 -.196E+01 0.721E+01   0.243E-04 0.570E-04 -.216E-03
   -.145E+02 -.493E+02 0.135E+03   0.167E+02 0.561E+02 -.135E+03   -.229E+01 -.675E+01 -.475E+00   0.473E-05 -.431E-04 -.316E-04
   -.410E+02 -.153E+02 0.212E+03   0.443E+02 0.174E+02 -.220E+03   -.327E+01 -.211E+01 0.739E+01   0.881E-05 -.444E-04 -.667E-04
   -.170E+02 -.484E+02 0.136E+03   0.196E+02 0.551E+02 -.136E+03   -.259E+01 -.670E+01 -.325E+00   -.178E-04 -.104E-04 -.951E-05
   -.419E+02 -.148E+02 0.212E+03   0.453E+02 0.167E+02 -.219E+03   -.338E+01 -.199E+01 0.737E+01   0.972E-05 0.651E-04 -.136E-03
   -.355E+02 0.361E+02 -.269E+02   0.415E+02 -.387E+02 0.226E+02   -.595E+01 0.264E+01 0.431E+01   0.238E-04 -.513E-04 -.121E-04
   0.441E+02 0.549E+02 -.983E+02   -.498E+02 -.595E+02 0.951E+02   0.580E+01 0.465E+01 0.318E+01   -.202E-04 -.931E-04 0.460E-04
   0.437E+02 -.789E+02 -.146E+03   -.483E+02 0.858E+02 0.146E+03   0.463E+01 -.690E+01 0.455E+00   -.901E-04 -.380E-04 0.135E-03
   -.237E+02 0.752E+02 -.164E+03   0.261E+02 -.830E+02 0.165E+03   -.234E+01 0.779E+01 -.578E+00   0.374E-04 0.407E-05 0.271E-03
   0.333E+02 0.254E+01 -.202E+03   -.374E+02 -.560E+01 0.209E+03   0.415E+01 0.309E+01 -.647E+01   0.576E-05 0.269E-04 0.335E-03
   -.910E+02 0.136E+01 -.161E+03   0.994E+02 -.140E+01 0.163E+03   -.826E+01 0.109E+00 -.119E+01   -.407E-04 0.417E-04 0.178E-03
   -.625E+02 0.123E+01 -.133E+03   0.706E+02 -.316E+01 0.135E+03   -.803E+01 0.188E+01 -.115E+01   -.150E-03 0.382E-04 0.132E-03
   0.281E+02 -.304E+02 -.643E+02   -.291E+02 0.310E+02 0.568E+02   0.689E+00 -.568E+00 0.791E+01   -.867E-04 0.496E-04 0.289E-03
 -----------------------------------------------------------------------------------------------
   -.142E+03 -.369E+02 0.100E+03   0.000E+00 0.462E-13 0.231E-11   0.142E+03 0.369E+02 -.100E+03   -.370E-03 0.576E-03 0.240E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.24038      1.25116      9.04017         0.040357      0.111452      0.017440
      3.63426      1.19171      7.19257        -0.080085     -0.055310     -0.099127
      2.91722      0.85047     14.23607        -0.007092      0.025374     -0.006231
      0.97123      3.85722      3.50329        -0.010844     -0.026845     -0.042505
      0.90298      3.70573     10.83359        -0.039127      0.541741     -0.591762
      3.41744      3.59745      5.35298        -0.004838      0.013315     -0.097503
      3.35575      3.36102     12.55920        -0.035272     -0.055458     -0.042062
      1.24822      6.13428      8.94548        -0.105216     -0.192214      0.230058
      3.69168      6.06675      7.18110        -0.043566      0.003931      0.025980
      3.28948      5.74447     14.49920         0.011691     -0.012941      0.056092
      1.09875      8.71490      3.43082        -0.001496     -0.013310     -0.056747
      0.85291      8.51974     10.85694         0.452808     -0.380988     -0.044639
      3.49687      8.47842      5.34982        -0.015264     -0.037599     -0.101628
      3.37465      8.15079     12.63465         0.011357      0.056557     -0.020498
      6.08082      1.67149      9.05690         0.023724     -0.041404     -0.246065
      8.46497      0.94761      7.21716         0.067677     -0.032035     -0.137264
      7.93283      1.20078     14.45612         0.036813     -0.027604     -0.013167
      5.80672      3.57953      3.47663         0.042613     -0.014148     -0.029870
      5.83939      4.12208     10.79654        -0.263555      0.869510     -0.214478
      8.24510      3.37049      5.37307         0.018054      0.064722     -0.100915
      8.17303      3.45786     12.55790         0.013695      0.017449      0.023487
      6.15272      6.59847      9.01979        -0.058725     -0.093362      0.091723
      8.52731      5.87548      7.14392         0.071434      0.016423      0.008362
      8.01937      6.37287     15.19758        -0.056961      0.005482      0.000185
      5.87792      8.45681      3.45466         0.041229     -0.007683     -0.018786
      5.74215      8.99612     10.84903         0.381780     -0.663626      0.581659
      8.34349      8.26946      5.30158        -0.000180      0.008461     -0.124199
      8.20690      8.35710     12.75400         0.019402      0.035868     -0.011347
      9.42698      3.77093     15.24862        -0.009390     -0.008120     -0.010116
      5.27972      2.06850     15.16301        -0.027284      0.009710     -0.004494
      5.61931      4.96174     16.20338        -0.106042      0.020329     -0.161143
      0.68906      0.15158      2.41805        -0.010995     -0.018586      0.025930
      0.78567      0.28331     10.26951        -0.076033     -0.057925      0.069861
      2.92915      2.34931      6.28508         0.005992      0.001381      0.044967
      2.89246      1.80867     12.90671        -0.020780     -0.013075      0.044311
      1.49618      2.62137      2.51760         0.004057      0.039853      0.017103
      1.51343      2.69829      9.71899        -0.030942     -0.181087     -0.072421
      4.06631      4.77389      6.27283         0.022843     -0.068434     -0.002641
      3.49666      4.24223     13.93095         0.084568      0.005675      0.046427
      4.52441      3.01355      4.30959         0.029091     -0.022722      0.020552
      4.36128      3.65678     11.25752        -0.446955     -0.654380      1.130325
      2.16173      4.24702      4.55125        -0.035855      0.019768      0.027797
      1.93090      3.97139     12.02515        -0.002549      0.028906     -0.023472
      2.59657      0.68791      8.34404         0.014504     -0.006222     -0.000063
      1.44145      0.68625     14.90558         0.016790     -0.005586      0.014261
      0.12807      1.41329      7.87155        -0.026455      0.021212     -0.003179
      8.71996      2.26452     15.44199         0.027825      0.004409     -0.014939
      0.48642      5.07362      2.56712        -0.004986     -0.018699      0.030987
      0.68239      5.13945     10.10047        -0.292776      0.163699     -0.476515
      2.99592      7.23511      6.28094        -0.012801      0.047120     -0.001224
      3.77169      6.71033     13.26492        -0.008428     -0.053886     -0.016675
      1.60715      7.43449      2.49554         0.002906      0.005306      0.028340
      1.39514      7.58721      9.65202        -0.060007      0.131041     -0.047400
      4.10124      9.67208      6.28252         0.020887     -0.019859      0.034268
      3.64565      9.20204     13.84258         0.004628      0.022577      0.011118
      4.63566      7.89038      4.34491         0.010688      0.003946      0.039505
      4.27747      8.48321     11.32740         0.187400     -0.043674     -0.058323
      2.26703      9.11407      4.49902        -0.012772      0.025415      0.041541
      1.82144      8.34491     12.16551        -0.003382      0.050396     -0.004598
      2.69151      5.62938      8.39388         0.067685      0.018217     -0.066812
      0.27148      6.26216      7.65740        -0.017343      0.059340     -0.080291
      9.01874      5.23244     15.92898        -0.025196     -0.048956     -0.024558
      5.42859      9.62889      2.44543         0.011829     -0.013825      0.018355
      5.59987      0.78541     10.34024         0.074544     -0.062165      0.265339
      7.95691      1.90265      6.00586        -0.025950      0.018096      0.051572
      7.65256      1.98033     13.04110        -0.014949     -0.017638      0.007998
      6.33020      2.31104      2.53359        -0.014456      0.025659      0.013894
      6.41125      3.16724      9.60722         0.085044     -0.052663      0.210162
      8.55761      4.33848      6.64003        -0.013905     -0.087275     -0.026108
      9.02071      4.18356     13.72034         0.017580     -0.008992      0.019428
      9.49345      3.21236      4.35201         0.045615     -0.033568      0.011046
      9.21417      3.18482     11.40914         1.093635     -0.325237     -1.756118
      6.97112      3.95283      4.55476        -0.038722      0.012470      0.022634
      6.87548      4.25139     12.04995         0.008865      0.001873      0.013348
      7.38561      0.95345      8.42688        -0.095752      0.026712      0.094370
      6.50267      0.93802     15.22890        -0.012679     -0.013166     -0.027486
      4.94423      1.81539      7.91366         0.083450      0.016005      0.101285
      3.80978      1.46264     15.48175         0.018157      0.009816     -0.020741
      5.39188      4.76836      2.47371        -0.006148     -0.005707     -0.001661
      5.71996      5.64559     10.25988        -0.201800      0.061989     -0.335139
      8.04192      6.78240      5.88734        -0.034337      0.038476      0.010913
      8.25540      7.01580     13.69414         0.027001     -0.041690      0.030669
      6.37031      7.17392      2.51569         0.011950      0.021359      0.019630
      6.31022      8.09821      9.62411        -0.008507      0.138276     -0.029796
      8.65981      9.20799      6.59356         0.011970     -0.016562      0.032709
      8.64855      9.55237     13.90646        -0.019760      0.022500     -0.024582
      9.59077      8.13619      4.28109         0.057760     -0.027359      0.028083
      9.11864      8.07752     11.38299        -0.595733      0.564533      1.457645
      7.07350      8.86620      4.48648        -0.048425      0.039564      0.008027
      6.75237      8.83247     12.16383         0.023291      0.002982      0.023452
      7.55532      6.06459      8.42570        -0.028997     -0.005147      0.007097
      6.61521      5.54912     15.04761        -0.002694      0.007349     -0.030948
      5.06044      6.64361      7.82687         0.016450      0.024685     -0.034658
      4.19299      5.71496     15.89280         0.097822     -0.022970      0.009025
      5.56496      3.32633     16.13557         0.059435      0.101686     -0.011818
      5.23585      2.52347     13.57447         0.001277     -0.052136     -0.041248
      8.04894      7.53342     16.35364        -0.040498     -0.064706     -0.051286
      1.20900      3.55622     15.74992         0.006441     -0.030250      0.009032
      1.81516      6.32117     14.88166        -0.055078     -0.048199      0.007786
      6.16870      5.32830     17.70346        -0.015696      0.012012     -0.048928
      3.87558      6.34856     18.67629        -0.359695      0.258105     -0.172296
      0.99677      1.09538      2.51430         0.003760     -0.014971     -0.014939
      1.93781      2.90544      1.70088         0.007941     -0.015062     -0.008018
      0.92650      5.96792      2.56807         0.010656      0.010799     -0.013431
      2.03831      7.68318      1.66149         0.000903     -0.017167      0.000589
      5.76374      0.82128      2.53251         0.003465     -0.014476     -0.029289
      6.70644      2.57656      1.67841        -0.000026     -0.011513      0.000504
      5.76637      5.69054      2.53888         0.013390      0.017462     -0.013196
      6.75992      7.42664      1.66255         0.003844     -0.020263      0.002289
      5.99721      2.18234     13.05330         0.000718     -0.000689     -0.050541
      0.75271      0.12402     14.49702         0.022901      0.007696     -0.001852
      7.49983      8.33001     16.26875        -0.015861     -0.050316     -0.056037
      1.46820      2.61357     15.80540         0.027819      0.000074      0.009463
      1.34789      5.94021     15.64651         0.052959      0.019775      0.075503
      7.13326      5.30538     17.81065         0.111016      0.063564      0.089516
      4.81659      6.13222     18.79098         0.092092     -0.062183      0.144300
      3.81882      6.41297     17.69666        -0.233217      0.039527      0.409832
 -----------------------------------------------------------------------------------
    total drift:                                0.036526      0.070385      0.011919


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -847.0163648019 eV

  energy  without entropy=     -847.0279606662  energy(sigma->0) =     -847.02023009
 


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




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



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   0.969   0.492   2.084
   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   0.467   2.029
   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   2.058
   30        0.628   0.978   0.495   2.101
   31        0.625   0.971   0.490   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   2.972   0.009   4.220
   49        1.232   3.001   0.005   4.238
   50        1.235   2.988   0.006   4.228
   51        1.235   2.988   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   2.991   0.005   4.228
   60        1.236   2.989   0.006   4.231
   61        1.233   3.001   0.005   4.239
   62        1.242   2.947   0.006   4.196
   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   4.243
   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   2.955   0.007   4.203
   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   2.981   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   4.215
   99        1.243   2.963   0.010   4.216
  100        1.242   2.967   0.011   4.219
  101        1.250   2.936   0.015   4.201
  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        0.147   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        0.156   0.006   0.000   0.163
  117        0.154   0.006   0.000   0.160
--------------------------------------------------
tot         108.14  239.34   16.13  363.61
 

 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):     1074.887
                            User time (sec):      895.424
                          System time (sec):      179.463
                         Elapsed time (sec):     1075.406
  
                   Maximum memory used (kb):      943044.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       310254
                          Major page faults:            0
                 Voluntary context switches:        22615