./iterations/neb0_image03_iter68_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)

Status: running
 vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex                        
  
 MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
 com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
 6685
 
 This VASP executable licensed from Materials Design, Inc.
 
 executed on                        Lin64 date 2025.07.01  21:18:17
 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  0.300  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 1.59  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  0.337  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  0.347  0.837  0.539-  57 1.62  51 1.62  55 1.62  59 1.64
  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  0.838  0.354  0.536-  72 1.58  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  0.822  0.655  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  0.857  0.545-  90 1.64  82 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 1.67
  30  0.542  0.213  0.648-  95 1.61  78 1.62  96 1.65  76 1.67
  31  0.575  0.508  0.693-  92 1.63  95 1.63 100 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  0.299  0.185  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  0.358  0.436  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  0.407  0.513-   5 1.59   7 1.64
  44  0.266  0.071  0.356-   1 1.63   2 1.63
  45  0.149  0.071  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 1.67
  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  0.388  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  0.375  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  0.857  0.519-  14 1.64  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  0.538  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  0.202  0.556-  17 1.64  21 1.64
  67  0.650  0.237  0.108- 107 0.97  18 1.67
  68  0.658  0.325  0.410-  15 1.63  19 1.63
  69  0.878  0.445  0.283-  23 1.62  20 1.62
  70  0.925  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 1.58   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  0.668  0.097  0.650-  17 1.65  30 1.67
  77  0.507  0.186  0.338-  15 1.62   2 1.62
  78  0.392  0.149  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  0.845  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  0.887  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  0.907  0.519-  28 1.64  26 1.67
  91  0.775  0.622  0.360-  22 1.61  23 1.62
  92  0.677  0.571  0.645-  31 1.63  24 1.63
  93  0.519  0.682  0.334-  22 1.62   9 1.62
  94  0.429  0.586  0.679-  31 1.64  10 1.66
  95  0.569  0.341  0.690-  30 1.61  31 1.63
  96  0.539  0.262  0.580- 110 0.98  30 1.65
  97  0.827  0.775  0.698- 112 0.97  24 1.64
  98  0.123  0.365  0.672- 113 0.98  29 1.62
  99  0.185  0.649  0.634- 114 0.97  10 1.63
 100  0.635  0.539  0.757- 115 0.97  31 1.64
 101  0.401  0.656  0.795- 116 0.97 117 1.00
 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  0.616  0.225  0.558-  96 0.98
 111  0.078  0.013  0.619-  45 0.98
 112  0.770  0.856  0.695-  97 0.97
 113  0.150  0.268  0.675-  98 0.98
 114  0.133  0.610  0.666-  99 0.97
 115  0.734  0.540  0.761- 100 0.97
 116  0.494  0.625  0.801- 101 0.97
 117  0.396  0.658  0.752- 101 1.00
 
  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
     0.300110140  0.087101000  0.607931700
     0.099671470  0.395842480  0.149536170
     0.092667310  0.380296580  0.462427070
     0.350710730  0.369184480  0.228489360
     0.344122260  0.344979830  0.536108310
     0.128097570  0.629523470  0.381833810
     0.378854250  0.622593460  0.306521930
     0.336562360  0.589888510  0.619082430
     0.112758130  0.894357160  0.146443180
     0.087529420  0.874328690  0.463423810
     0.358862160  0.870088210  0.228354700
     0.346660350  0.836603960  0.539392110
     0.624037550  0.171534420  0.386589610
     0.868708390  0.097247340  0.308061050
     0.814074330  0.122937210  0.617017850
     0.595908050  0.367344790  0.148398230
     0.599261110  0.423024210  0.460845430
     0.846143760  0.345892770  0.229347060
     0.838443930  0.354332110  0.536017840
     0.631416250  0.677160250  0.385005610
     0.875105840  0.602964120  0.304935110
     0.821758360  0.655042580  0.649368850
     0.603214640  0.867870400  0.147460620
     0.589281300  0.923216420  0.463085900
     0.856241350  0.848644390  0.226295450
     0.842018160  0.857417700  0.544514030
     0.966712420  0.387136080  0.650906170
     0.541889120  0.212705220  0.647764850
     0.575287930  0.508315180  0.692991450
     0.070714090  0.015555820  0.103213310
     0.080628660  0.029074540  0.438349610
     0.300600280  0.241095780  0.268275650
     0.298580070  0.185438560  0.551248560
     0.153543980  0.269015060  0.107462500
     0.155313720  0.276908670  0.414850650
     0.417300300  0.489915190  0.267753070
     0.358376840  0.435982830  0.594535190
     0.464312050  0.309261900  0.183952980
     0.447571270  0.375272510  0.480522270
     0.221845310  0.435845830  0.194267980
     0.197927330  0.407148340  0.513295970
     0.266469850  0.070596270  0.356161400
     0.148504500  0.070749290  0.636324470
     0.013143400  0.145037230  0.335993460
     0.895034810  0.232262320  0.658941170
     0.049918470  0.520674400  0.109576520
     0.070029880  0.527430350  0.431134110
     0.307453160  0.742494970  0.268099190
     0.387513660  0.688796150  0.566430360
     0.164932150  0.762956370  0.106521040
     0.143175140  0.778628660  0.411992180
     0.420884690  0.992586500  0.268166750
     0.374770670  0.944441300  0.590908490
     0.475729770  0.809741780  0.185460580
     0.438970980  0.870580210  0.483504980
     0.232650970  0.935321540  0.192038640
     0.187237810  0.856693060  0.519207440
     0.276213680  0.577709010  0.358288880
     0.027860030  0.642646800  0.326852800
     0.925696050  0.537611020  0.679645680
     0.557103240  0.988154500  0.104382000
     0.574680560  0.080601720  0.441368540
     0.816568610  0.195257670  0.256357540
     0.785348690  0.202219000  0.556408810
     0.649630210  0.237167430  0.108145120
     0.657947410  0.325034500  0.410079800
     0.878215430  0.445231650  0.283426820
     0.924575680  0.429073140  0.585767910
     0.974254540  0.329665280  0.185763600
     0.945593960  0.326838710  0.486993970
     0.715403500  0.405654950  0.194417700
     0.705545210  0.436288260  0.514401250
     0.757940430  0.097847130  0.359697430
     0.667509840  0.096570880  0.650260120
     0.507396410  0.186302410  0.337791170
     0.391767240  0.148776990  0.661176020
     0.553335650  0.489347550  0.105589290
     0.587004470  0.579372160  0.437938440
     0.825293320  0.696036310  0.251298590
     0.845300600  0.719750150  0.584884800
     0.653746100  0.736215110  0.107381270
     0.647579130  0.831070090  0.410800980
     0.888703810  0.944959390  0.281443250
     0.886968480  0.979967820  0.593681830
     0.984242290  0.834967410  0.182736220
     0.935789950  0.828946840  0.485877750
     0.725910400  0.909884240  0.191503380
     0.692957050  0.906571730  0.519250580
     0.775356140  0.622372230  0.359647080
     0.677476230  0.571098170  0.644509160
     0.519321740  0.681792840  0.334086530
     0.429298750  0.585570270  0.678689460
     0.568651760  0.341205420  0.689767940
     0.538946760  0.261508620  0.580197480
     0.827498260  0.775207380  0.698129320
     0.123260220  0.365186130  0.672465290
     0.184606970  0.649188820  0.634358420
     0.634713370  0.538924230  0.757236120
     0.400657510  0.656486640  0.794589150
     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
     0.615957940  0.224502850  0.557755750
     0.077938450  0.013011050  0.618908120
     0.769501850  0.855837360  0.694816860
     0.149909330  0.268451910  0.674703710
     0.133376120  0.609565190  0.666011380
     0.734035780  0.540272790  0.761273830
     0.494186460  0.624661090  0.800592640
     0.395961940  0.658208420  0.752133260

  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
   0.30011014  0.08710100  0.60793170
   0.09967147  0.39584248  0.14953617
   0.09266731  0.38029658  0.46242707
   0.35071073  0.36918448  0.22848936
   0.34412226  0.34497983  0.53610831
   0.12809757  0.62952347  0.38183381
   0.37885425  0.62259346  0.30652193
   0.33656236  0.58988851  0.61908243
   0.11275813  0.89435716  0.14644318
   0.08752942  0.87432869  0.46342381
   0.35886216  0.87008821  0.22835470
   0.34666035  0.83660396  0.53939211
   0.62403755  0.17153442  0.38658961
   0.86870839  0.09724734  0.30806105
   0.81407433  0.12293721  0.61701785
   0.59590805  0.36734479  0.14839823
   0.59926111  0.42302421  0.46084543
   0.84614376  0.34589277  0.22934706
   0.83844393  0.35433211  0.53601784
   0.63141625  0.67716025  0.38500561
   0.87510584  0.60296412  0.30493511
   0.82175836  0.65504258  0.64936885
   0.60321464  0.86787040  0.14746062
   0.58928130  0.92321642  0.46308590
   0.85624135  0.84864439  0.22629545
   0.84201816  0.85741770  0.54451403
   0.96671242  0.38713608  0.65090617
   0.54188912  0.21270522  0.64776485
   0.57528793  0.50831518  0.69299145
   0.07071409  0.01555582  0.10321331
   0.08062866  0.02907454  0.43834961
   0.30060028  0.24109578  0.26827565
   0.29858007  0.18543856  0.55124856
   0.15354398  0.26901506  0.10746250
   0.15531372  0.27690867  0.41485065
   0.41730030  0.48991519  0.26775307
   0.35837684  0.43598283  0.59453519
   0.46431205  0.30926190  0.18395298
   0.44757127  0.37527251  0.48052227
   0.22184531  0.43584583  0.19426798
   0.19792733  0.40714834  0.51329597
   0.26646985  0.07059627  0.35616140
   0.14850450  0.07074929  0.63632447
   0.01314340  0.14503723  0.33599346
   0.89503481  0.23226232  0.65894117
   0.04991847  0.52067440  0.10957652
   0.07002988  0.52743035  0.43113411
   0.30745316  0.74249497  0.26809919
   0.38751366  0.68879615  0.56643036
   0.16493215  0.76295637  0.10652104
   0.14317514  0.77862866  0.41199218
   0.42088469  0.99258650  0.26816675
   0.37477067  0.94444130  0.59090849
   0.47572977  0.80974178  0.18546058
   0.43897098  0.87058021  0.48350498
   0.23265097  0.93532154  0.19203864
   0.18723781  0.85669306  0.51920744
   0.27621368  0.57770901  0.35828888
   0.02786003  0.64264680  0.32685280
   0.92569605  0.53761102  0.67964568
   0.55710324  0.98815450  0.10438200
   0.57468056  0.08060172  0.44136854
   0.81656861  0.19525767  0.25635754
   0.78534869  0.20221900  0.55640881
   0.64963021  0.23716743  0.10814512
   0.65794741  0.32503450  0.41007980
   0.87821543  0.44523165  0.28342682
   0.92457568  0.42907314  0.58576791
   0.97425454  0.32966528  0.18576360
   0.94559396  0.32683871  0.48699397
   0.71540350  0.40565495  0.19441770
   0.70554521  0.43628826  0.51440125
   0.75794043  0.09784713  0.35969743
   0.66750984  0.09657088  0.65026012
   0.50739641  0.18630241  0.33779117
   0.39176724  0.14877699  0.66117602
   0.55333565  0.48934755  0.10558929
   0.58700447  0.57937216  0.43793844
   0.82529332  0.69603631  0.25129859
   0.84530060  0.71975015  0.58488480
   0.65374610  0.73621511  0.10738127
   0.64757913  0.83107009  0.41080098
   0.88870381  0.94495939  0.28144325
   0.88696848  0.97996782  0.59368183
   0.98424229  0.83496741  0.18273622
   0.93578995  0.82894684  0.48587775
   0.72591040  0.90988424  0.19150338
   0.69295705  0.90657173  0.51925058
   0.77535614  0.62237223  0.35964708
   0.67747623  0.57109817  0.64450916
   0.51932174  0.68179284  0.33408653
   0.42929875  0.58557027  0.67868946
   0.56865176  0.34120542  0.68976794
   0.53894676  0.26150862  0.58019748
   0.82749826  0.77520738  0.69812932
   0.12326022  0.36518613  0.67246529
   0.18460697  0.64918882  0.63435842
   0.63471337  0.53892423  0.75723612
   0.40065751  0.65648664  0.79458915
   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
   0.61595794  0.22450285  0.55775575
   0.07793845  0.01301105  0.61890812
   0.76950185  0.85583736  0.69481686
   0.14990933  0.26845191  0.67470371
   0.13337612  0.60956519  0.66601138
   0.73403578  0.54027279  0.76127383
   0.49418646  0.62466109  0.80059264
   0.39596194  0.65820842  0.75213326
 
 position of ions in cartesian coordinates  (Angst):
   1.24037651  1.25116104  9.04017195
   3.63425533  1.19170656  7.19256530
   2.92436924  0.84874002 14.24242933
   0.97123070  3.85721579  3.50328554
   0.90297992  3.70573157 10.83359342
   3.41743758  3.59745171  5.35297561
   3.35323742  3.36159386 12.55977393
   1.24822371  6.13427814  8.94548031
   3.69167705  6.06674990  7.18109769
   3.27957134  5.74806241 14.50366506
   1.09875130  8.71490236  3.43082396
   0.85291468  8.51973854 10.85694473
   3.49686772  8.47841795  5.34982084
   3.37796938  8.15213670 12.63670575
   6.08082158  1.67148628  9.05689767
   8.46497254  0.94760920  7.21715570
   7.93260078  1.19793951 14.45529674
   5.80671873  3.57952518  3.47662625
   5.83939202  4.12208327 10.79653926
   8.24509556  3.37048984  5.37306953
   8.17006596  3.45272547 12.55765443
   6.15272199  6.59846617  9.01978823
   8.52731134  5.87547533  7.14392218
   8.00747642  6.38294451 15.21320562
   5.87791648  8.45680690  3.45466022
   5.74214556  8.99611623 10.84902828
   8.34348971  8.26946250  5.30157739
   8.20489440  8.35495244 12.75670045
   9.41995517  3.77237785 15.24922146
   5.28034099  2.07266773 15.17562762
   5.60578968  4.95318577 16.23518193
   0.68906072  0.15158089  2.41804840
   0.78567146  0.28331162 10.26951439
   2.92914532  2.34931443  6.28507608
   2.90945975  1.80697267 12.91447486
   1.49618168  2.62136883  2.51759706
   1.51342659  2.69828669  9.71898828
   4.06630766  4.77389038  6.27283324
   3.49213861  4.24835621 13.92858018
   4.52440520  3.01354692  4.30959155
   4.36127768  3.65677542 11.25752197
   2.16173169  4.24702124  4.55124807
   1.92866724  3.96738371 12.02533373
   2.59656749  0.68791265  8.34403531
   1.44707537  0.68940372 14.90760606
   0.12807350  1.41328918  7.87154726
   8.72150560  2.26323837 15.43746287
   0.48642155  5.07361797  2.56712365
   0.68239356  5.13945011 10.10047197
   2.99592198  7.23510859  6.28094203
   3.77605711  6.71185010 13.27014922
   1.60715165  7.43449102  2.49554084
   1.39514438  7.58720682  9.65202096
   4.10123510  9.67208048  6.28252481
   3.65188534  9.20293825 13.84361501
   4.63566311  7.89038302  4.34491112
   4.27747370  8.48321215 11.32739995
   2.26702550  9.11407239  4.49901981
   1.82450514  8.34789132 12.16382576
   2.69151449  5.62938146  8.39387723
   0.27147705  6.26215607  7.65740281
   9.02027853  5.23865381 15.92252150
   5.42859224  9.62889366  2.44542809
   5.59987127  0.78540895 10.34024092
   7.95690584  1.90265322  6.00586241
   7.65268895  1.97048665 13.03536755
   6.33020465  2.31103533  2.53358926
   6.41125011  3.16724018  9.60721833
   8.55761218  4.33847967  6.64003284
   9.00936129  4.18102598 13.72318315
   9.49344800  3.21236398  4.35201018
   9.21417014  3.18482098 11.40913889
   6.97112063  3.95283164  4.55475566
   6.87505830  4.25133242 12.05122788
   7.38561409  0.95345375  8.42687629
   6.50442948  0.94101756 15.23408601
   4.94423299  1.81539030  7.91366344
   3.81750535  1.44973060 15.48982022
   5.39187964  4.76835912  2.47371210
   5.71995940  5.64558773 10.25988163
   8.04192220  6.78240054  5.88734295
   8.23687954  7.01347578 13.70249393
   6.37031120  7.17391562  2.51569403
   6.31021827  8.09821290  9.62411390
   8.65981431  9.20798668  6.59356240
   8.64290470  9.54912003 13.90858794
   9.59077183  8.13618963  4.28108569
   9.11863673  8.07752327 11.38298845
   7.07350323  8.86620320  4.48647991
   6.75239524  8.83392504 12.16483643
   7.55531834  6.06459417  8.42569670
   6.60154518  5.56496332 15.09935436
   5.06043722  6.64360761  7.82687232
   4.18322440  5.70598409 15.90011949
   5.54112472  3.32481480 16.15966257
   5.25166969  2.54822368 13.59268090
   8.06340784  7.55386878 16.35555031
   1.20108703  3.55849051 15.75430163
   1.79886939  6.32590360 14.86154607
   6.18485019  5.25145015 17.74028550
   3.90413499  6.39701590 18.61538034
   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
   6.00209127  2.18762761 13.06692323
   0.75945720  0.12678383 14.49958138
   7.49827227  8.33955310 16.27794705
   1.46076448  2.61588132 15.80674261
   1.29965959  5.93979827 15.60310149
   7.15267953  5.26459095 17.83487968
   4.81551101  6.08689755 18.75602818
   3.85837985  6.41379347 17.62073733
 


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


 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   426151. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12085. 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         1350
 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) : 0.4236518E+04  (-0.2386771E+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  =     46210.92948377
  -Hartree energ DENC   =    -76313.99364263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.17275526
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01590284
  eigenvalues    EBANDS =     -1933.66689191
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4236.51752373 eV

  energy without entropy =     4236.50162089  energy(sigma->0) =     4236.51222278


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




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



 eigenvalue-minimisations  :  3372
 total energy-change (2. order) :-0.4667830E+04  (-0.4568307E+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  =     46210.92948377
  -Hartree energ DENC   =    -76313.99364263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.17275526
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02233821
  eigenvalues    EBANDS =     -6601.50308522
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -431.31223422 eV

  energy without entropy =     -431.33457243  energy(sigma->0) =     -431.31968029


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5118986E+03  (-0.5097088E+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  =     46210.92948377
  -Hartree energ DENC   =    -76313.99364263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.17275526
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01176674
  eigenvalues    EBANDS =     -7113.39106504
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -943.21078550 eV

  energy without entropy =     -943.22255224  energy(sigma->0) =     -943.21470775


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.1216416E+02  (-0.1211956E+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  =     46210.92948377
  -Hartree energ DENC   =    -76313.99364263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.17275526
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01173451
  eigenvalues    EBANDS =     -7125.55519019
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.37494289 eV

  energy without entropy =     -955.38667740  energy(sigma->0) =     -955.37885439


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.3927848E+00  (-0.3922519E+00)
 number of electron     559.9999825 magnetization 
 augmentation part       51.8857383 magnetization 

 Broyden mixing:
  rms(total) = 0.81271E+01    rms(broyden)= 0.81215E+01
  rms(prec ) = 0.84384E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46210.92948377
  -Hartree energ DENC   =    -76313.99364263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.17275526
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01172879
  eigenvalues    EBANDS =     -7125.94796930
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.76772771 eV

  energy without entropy =     -955.77945650  energy(sigma->0) =     -955.77163731


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) : 0.1080114E+03  (-0.4702846E+02)
 number of electron     559.9999860 magnetization 
 augmentation part       42.2507272 magnetization 

 Broyden mixing:
  rms(total) = 0.37649E+01    rms(broyden)= 0.37626E+01
  rms(prec ) = 0.37976E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1355
  1.1355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46210.92948377
  -Hartree energ DENC   =    -77616.15159961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1800.08818822
  PAW double counting   =     45932.16275282   -45535.53223443
  entropy T*S    EENTRO =         0.01159582
  eigenvalues    EBANDS =     -5775.98167257
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.75631500 eV

  energy without entropy =     -847.76791081  energy(sigma->0) =     -847.76018027


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




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



 eigenvalue-minimisations  :  3543
 total energy-change (2. order) : 0.4623516E+00  (-0.1447451E+01)
 number of electron     559.9999862 magnetization 
 augmentation part       41.5675456 magnetization 

 Broyden mixing:
  rms(total) = 0.14614E+01    rms(broyden)= 0.14611E+01
  rms(prec ) = 0.14893E+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  =     46210.92948377
  -Hartree energ DENC   =    -77823.22102891
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1811.26806703
  PAW double counting   =     65639.07181249   -65242.12522161
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5579.94584300
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.29396337 eV

  energy without entropy =     -847.30555923  energy(sigma->0) =     -847.29782866


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




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



 eigenvalue-minimisations  :  3165
 total energy-change (2. order) : 0.3354003E+00  (-0.9681286E-01)
 number of electron     559.9999861 magnetization 
 augmentation part       41.7831448 magnetization 

 Broyden mixing:
  rms(total) = 0.59319E+00    rms(broyden)= 0.59317E+00
  rms(prec ) = 0.61044E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5564
  1.0860  1.0860  2.4971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46210.92948377
  -Hartree energ DENC   =    -77918.36125130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1815.21511066
  PAW double counting   =     75682.89609936   -75286.00520370
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5488.36156877
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.95856312 eV

  energy without entropy =     -846.97015898  energy(sigma->0) =     -846.96242841


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) : 0.4683298E-01  (-0.4084353E-01)
 number of electron     559.9999861 magnetization 
 augmentation part       41.7076119 magnetization 

 Broyden mixing:
  rms(total) = 0.85483E-01    rms(broyden)= 0.85436E-01
  rms(prec ) = 0.96060E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4980
  2.5221  1.0367  1.0367  1.3966

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46210.92948377
  -Hartree energ DENC   =    -78040.67708231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.11453894
  PAW double counting   =     83526.15893016   -83129.84899561
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5371.31737195
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.91173014 eV

  energy without entropy =     -846.92332600  energy(sigma->0) =     -846.91559543


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




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



 eigenvalue-minimisations  :  3138
 total energy-change (2. order) :-0.7057561E-02  (-0.7472131E-02)
 number of electron     559.9999861 magnetization 
 augmentation part       41.6642143 magnetization 

 Broyden mixing:
  rms(total) = 0.60154E-01    rms(broyden)= 0.60124E-01
  rms(prec ) = 0.68251E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3782
  2.5542  1.6394  1.0242  1.0242  0.6488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46210.92948377
  -Hartree energ DENC   =    -78063.37111453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.67630817
  PAW double counting   =     83114.94018974   -82718.59485326
  entropy T*S    EENTRO =         0.01159587
  eigenvalues    EBANDS =     -5349.22756845
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.91878770 eV

  energy without entropy =     -846.93038357  energy(sigma->0) =     -846.92265299


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.8863433E-04  (-0.6768004E-03)
 number of electron     559.9999861 magnetization 
 augmentation part       41.6778084 magnetization 

 Broyden mixing:
  rms(total) = 0.34503E-01    rms(broyden)= 0.34500E-01
  rms(prec ) = 0.43199E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4702
  2.5066  2.2304  1.0356  1.0356  1.0064  1.0064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46210.92948377
  -Hartree energ DENC   =    -78073.41326251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.77394665
  PAW double counting   =     82906.74669465   -82510.32150007
  entropy T*S    EENTRO =         0.01159587
  eigenvalues    EBANDS =     -5339.36300569
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.91887633 eV

  energy without entropy =     -846.93047220  energy(sigma->0) =     -846.92274162


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




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



 eigenvalue-minimisations  :  3084
 total energy-change (2. order) :-0.1613806E-02  (-0.6974188E-03)
 number of electron     559.9999861 magnetization 
 augmentation part       41.6778890 magnetization 

 Broyden mixing:
  rms(total) = 0.11901E-01    rms(broyden)= 0.11889E-01
  rms(prec ) = 0.20964E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4999
  2.9441  2.5231  1.1441  1.1441  0.9056  0.9191  0.9191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46210.92948377
  -Hartree energ DENC   =    -78089.90380590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.91743331
  PAW double counting   =     82578.64220870   -82182.15067606
  entropy T*S    EENTRO =         0.01159587
  eigenvalues    EBANDS =     -5323.08390082
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.92049014 eV

  energy without entropy =     -846.93208601  energy(sigma->0) =     -846.92435543


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




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



 eigenvalue-minimisations  :  3255
 total energy-change (2. order) :-0.3800550E-02  (-0.4587723E-03)
 number of electron     559.9999861 magnetization 
 augmentation part       41.6831130 magnetization 

 Broyden mixing:
  rms(total) = 0.13563E-01    rms(broyden)= 0.13557E-01
  rms(prec ) = 0.17632E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5011
  3.1231  2.5430  1.1244  1.1244  1.1483  1.1483  0.8987  0.8987

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46210.92948377
  -Hartree energ DENC   =    -78102.24215377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.98587902
  PAW double counting   =     82472.92040241   -82076.37824880
  entropy T*S    EENTRO =         0.01159587
  eigenvalues    EBANDS =     -5310.86842017
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.92429069 eV

  energy without entropy =     -846.93588656  energy(sigma->0) =     -846.92815598


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




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



 eigenvalue-minimisations  :  3084
 total energy-change (2. order) :-0.4442492E-02  (-0.2997226E-03)
 number of electron     559.9999861 magnetization 
 augmentation part       41.6831046 magnetization 

 Broyden mixing:
  rms(total) = 0.94792E-02    rms(broyden)= 0.94709E-02
  rms(prec ) = 0.12272E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5757
  3.4257  2.4844  2.0233  1.1345  1.1345  0.9058  1.0448  1.0140  1.0140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46210.92948377
  -Hartree energ DENC   =    -78109.32213058
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.00915557
  PAW double counting   =     82521.92076146   -82125.37699464
  entropy T*S    EENTRO =         0.01159587
  eigenvalues    EBANDS =     -5303.81777562
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.92873318 eV

  energy without entropy =     -846.94032905  energy(sigma->0) =     -846.93259847


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




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



 eigenvalue-minimisations  :  3174
 total energy-change (2. order) :-0.4667344E-02  (-0.1113548E-03)
 number of electron     559.9999861 magnetization 
 augmentation part       41.6804220 magnetization 

 Broyden mixing:
  rms(total) = 0.33998E-02    rms(broyden)= 0.33936E-02
  rms(prec ) = 0.54373E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7025
  4.7693  2.7463  2.4992  1.0937  1.0937  1.0674  1.0674  0.9119  0.9119  0.8638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46210.92948377
  -Hartree energ DENC   =    -78116.98256273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.04469363
  PAW double counting   =     82611.80851586   -82215.27381252
  entropy T*S    EENTRO =         0.01159587
  eigenvalues    EBANDS =     -5296.18848540
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.93340053 eV

  energy without entropy =     -846.94499639  energy(sigma->0) =     -846.93726582


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) :-0.2529609E-02  (-0.4422254E-04)
 number of electron     559.9999861 magnetization 
 augmentation part       41.6794344 magnetization 

 Broyden mixing:
  rms(total) = 0.37674E-02    rms(broyden)= 0.37660E-02
  rms(prec ) = 0.44478E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7177
  5.3190  2.8341  2.4715  1.0509  1.0509  1.2330  1.0098  1.0098  1.1187  0.8619
  0.9351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46210.92948377
  -Hartree energ DENC   =    -78121.47712053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.04937917
  PAW double counting   =     82638.60447616   -82242.07365859
  entropy T*S    EENTRO =         0.01159587
  eigenvalues    EBANDS =     -5291.69725697
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.93593014 eV

  energy without entropy =     -846.94752600  energy(sigma->0) =     -846.93979542


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.1076765E-02  (-0.2292725E-04)
 number of electron     559.9999861 magnetization 
 augmentation part       41.6794882 magnetization 

 Broyden mixing:
  rms(total) = 0.26053E-02    rms(broyden)= 0.26034E-02
  rms(prec ) = 0.30795E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6977
  5.5848  2.8217  2.4577  1.4122  1.0199  1.0199  1.1455  1.1455  1.0460  1.0460
  0.8368  0.8368

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46210.92948377
  -Hartree energ DENC   =    -78122.59914302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.04356153
  PAW double counting   =     82622.32761686   -82225.79765416
  entropy T*S    EENTRO =         0.01159587
  eigenvalues    EBANDS =     -5290.56963875
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.93700690 eV

  energy without entropy =     -846.94860277  energy(sigma->0) =     -846.94087219


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




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



 eigenvalue-minimisations  :  2526
 total energy-change (2. order) :-0.6847239E-03  (-0.3261876E-05)
 number of electron     559.9999861 magnetization 
 augmentation part       41.6798053 magnetization 

 Broyden mixing:
  rms(total) = 0.14148E-02    rms(broyden)= 0.14145E-02
  rms(prec ) = 0.18044E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8412
  6.6922  3.1372  2.4851  2.4851  0.9693  0.9693  1.1677  1.1677  0.8699  1.0145
  1.0145  0.9819  0.9819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46210.92948377
  -Hartree energ DENC   =    -78123.26341458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.04047464
  PAW double counting   =     82611.24050574   -82214.71075291
  entropy T*S    EENTRO =         0.01159587
  eigenvalues    EBANDS =     -5289.90275514
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.93769162 eV

  energy without entropy =     -846.94928749  energy(sigma->0) =     -846.94155691


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




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



 eigenvalue-minimisations  :  2715
 total energy-change (2. order) :-0.5840706E-03  (-0.4134712E-05)
 number of electron     559.9999861 magnetization 
 augmentation part       41.6801224 magnetization 

 Broyden mixing:
  rms(total) = 0.69636E-03    rms(broyden)= 0.69556E-03
  rms(prec ) = 0.86736E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8501
  7.0437  3.4300  2.6052  2.4908  0.9873  0.9873  1.1899  1.1899  1.0214  1.0214
  1.1002  1.1002  0.8673  0.8673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46210.92948377
  -Hartree energ DENC   =    -78124.01815177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.03797938
  PAW double counting   =     82604.80628885   -82208.27731465
  entropy T*S    EENTRO =         0.01159587
  eigenvalues    EBANDS =     -5289.14532813
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.93827569 eV

  energy without entropy =     -846.94987156  energy(sigma->0) =     -846.94214098


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




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



 eigenvalue-minimisations  :  2679
 total energy-change (2. order) :-0.1186491E-03  (-0.3168961E-05)
 number of electron     559.9999861 magnetization 
 augmentation part       41.6798652 magnetization 

 Broyden mixing:
  rms(total) = 0.66671E-03    rms(broyden)= 0.66560E-03
  rms(prec ) = 0.74720E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8159
  7.3200  3.5972  2.8108  2.4840  1.2137  1.2137  0.9800  0.9800  1.2133  1.0627
  0.9203  0.9203  0.9626  0.8293  0.7308

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46210.92948377
  -Hartree energ DENC   =    -78124.21537192
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.04050158
  PAW double counting   =     82606.04505676   -82209.51610477
  entropy T*S    EENTRO =         0.01159587
  eigenvalues    EBANDS =     -5288.95072663
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.93839434 eV

  energy without entropy =     -846.94999021  energy(sigma->0) =     -846.94225963


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




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



 eigenvalue-minimisations  :  2004
 total energy-change (2. order) :-0.3948054E-04  (-0.3636487E-06)
 number of electron     559.9999861 magnetization 
 augmentation part       41.6800105 magnetization 

 Broyden mixing:
  rms(total) = 0.59023E-03    rms(broyden)= 0.59019E-03
  rms(prec ) = 0.63827E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8170
  7.3547  3.7652  2.8197  2.4526  1.7247  0.9686  0.9686  1.1790  1.1790  0.9756
  0.9756  1.0480  1.0480  0.8595  0.8766  0.8766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46210.92948377
  -Hartree energ DENC   =    -78124.27818335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.04038922
  PAW double counting   =     82605.18201457   -82208.65193893
  entropy T*S    EENTRO =         0.01159587
  eigenvalues    EBANDS =     -5288.88896596
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.93843382 eV

  energy without entropy =     -846.95002969  energy(sigma->0) =     -846.94229911


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




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



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.2018116E-04  (-0.2044991E-06)
 number of electron     559.9999861 magnetization 
 augmentation part       41.6800485 magnetization 

 Broyden mixing:
  rms(total) = 0.27997E-03    rms(broyden)= 0.27987E-03
  rms(prec ) = 0.31592E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8939
  7.7408  4.6372  2.9460  2.4956  2.2548  0.9872  0.9872  1.1581  1.1581  0.9928
  0.9928  1.0235  1.0235  1.0932  0.9996  0.8527  0.8527

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46210.92948377
  -Hartree energ DENC   =    -78124.32467495
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.04094460
  PAW double counting   =     82607.62434278   -82211.09371693
  entropy T*S    EENTRO =         0.01159587
  eigenvalues    EBANDS =     -5288.84360013
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.93845401 eV

  energy without entropy =     -846.95004987  energy(sigma->0) =     -846.94231929


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




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



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.9630086E-05  (-0.1652981E-06)
 number of electron     559.9999861 magnetization 
 augmentation part       41.6800485 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46210.92948377
  -Hartree energ DENC   =    -78124.39570492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.04187697
  PAW double counting   =     82608.34905376   -82211.81815978
  entropy T*S    EENTRO =         0.01159587
  eigenvalues    EBANDS =     -5288.77378030
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.93846364 eV

  energy without entropy =     -846.95005950  energy(sigma->0) =     -846.94232892


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




 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 -90.3458       2 -90.3176       3 -90.2722       4 -89.9516       5 -90.0908
       6 -90.2274       7 -90.4513       8 -90.1932       9 -90.2544      10 -90.2858
      11 -89.9241      12 -90.4800      13 -90.2146      14 -90.3891      15 -90.4824
      16 -90.2999      17 -91.2410      18 -89.9658      19 -90.4306      20 -90.1992
      21 -90.5178      22 -90.2651      23 -90.1847      24 -90.7305      25 -89.9450
      26 -90.6232      27 -90.1928      28 -91.2377      29 -90.8338      30 -90.6890
      31 -90.5737      32 -75.4358      33 -76.3835      34 -76.1636      35 -76.0530
      36 -76.4483      37 -76.1520      38 -76.1533      39 -75.9689      40 -76.0630
      41 -76.2700      42 -76.0719      43 -75.7609      44 -76.2207      45 -76.3681
      46 -76.2238      47 -76.8205      48 -75.4634      49 -75.9990      50 -76.1121
      51 -76.2284      52 -76.4155      53 -76.2024      54 -76.1713      55 -76.2435
      56 -76.0507      57 -76.3731      58 -76.0519      59 -76.3839      60 -76.1345
      61 -76.0838      62 -76.5759      63 -75.4653      64 -76.5434      65 -76.1457
      66 -76.9844      67 -76.5014      68 -76.4591      69 -76.1278      70 -76.6608
      71 -76.0741      72 -76.4017      73 -76.0587      74 -76.5851      75 -76.2965
      76 -76.8288      77 -76.3112      78 -76.4220      79 -75.4891      80 -76.1362
      81 -76.0977      82 -76.5832      83 -76.4835      84 -76.2743      85 -76.1731
      86 -77.0066      87 -76.0495      88 -76.5720      89 -76.0411      90 -76.5309
      91 -76.1975      92 -76.3538      93 -76.2063      94 -76.4337      95 -76.6249
      96 -76.5810      97 -76.3944      98 -76.4168      99 -76.0775     100 -76.4368
     101 -74.4345     102 -38.9231     103 -40.6548     104 -38.9580     105 -40.6080
     106 -38.9373     107 -40.7040     108 -38.9642     109 -40.6832     110 -40.4920
     111 -40.3671     112 -40.6468     113 -40.2972     114 -40.1468     115 -40.6752
     116 -38.4749     117 -38.2959
 
 
 
 E-fermi :  -1.0107     XC(G=0):  -6.1403     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4962      2.00000
      2     -21.9133      2.00000
      3     -21.8945      2.00000
      4     -21.8078      2.00000
      5     -21.6822      2.00000
      6     -21.6402      2.00000
      7     -21.5976      2.00000
      8     -21.5067      2.00000
      9     -21.4987      2.00000
     10     -21.4236      2.00000
     11     -21.3931      2.00000
     12     -21.3786      2.00000
     13     -21.3044      2.00000
     14     -21.2828      2.00000
     15     -21.1685      2.00000
     16     -21.1366      2.00000
     17     -21.1108      2.00000
     18     -21.1017      2.00000
     19     -21.0842      2.00000
     20     -21.0428      2.00000
     21     -20.9741      2.00000
     22     -20.9178      2.00000
     23     -20.8858      2.00000
     24     -20.8175      2.00000
     25     -20.7821      2.00000
     26     -20.7739      2.00000
     27     -20.6769      2.00000
     28     -20.6075      2.00000
     29     -20.5795      2.00000
     30     -20.5343      2.00000
     31     -20.4962      2.00000
     32     -20.4489      2.00000
     33     -20.4322      2.00000
     34     -20.4152      2.00000
     35     -20.3852      2.00000
     36     -20.3470      2.00000
     37     -20.3313      2.00000
     38     -20.2987      2.00000
     39     -20.2488      2.00000
     40     -20.2078      2.00000
     41     -20.1571      2.00000
     42     -20.1511      2.00000
     43     -20.1399      2.00000
     44     -20.1105      2.00000
     45     -20.0962      2.00000
     46     -20.0714      2.00000
     47     -20.0305      2.00000
     48     -20.0083      2.00000
     49     -19.9835      2.00000
     50     -19.9799      2.00000
     51     -19.9662      2.00000
     52     -19.9185      2.00000
     53     -19.9013      2.00000
     54     -19.8816      2.00000
     55     -19.8748      2.00000
     56     -19.8255      2.00000
     57     -19.8185      2.00000
     58     -19.7896      2.00000
     59     -19.7782      2.00000
     60     -19.7632      2.00000
     61     -19.7467      2.00000
     62     -19.7288      2.00000
     63     -19.6964      2.00000
     64     -19.6836      2.00000
     65     -19.6629      2.00000
     66     -19.6517      2.00000
     67     -19.5733      2.00000
     68     -19.5539      2.00000
     69     -19.5434      2.00000
     70     -19.0893      2.00000
     71     -11.7484      2.00000
     72     -11.3311      2.00000
     73     -11.2051      2.00000
     74     -11.0269      2.00000
     75     -10.9642      2.00000
     76     -10.9405      2.00000
     77     -10.9205      2.00000
     78     -10.8046      2.00000
     79     -10.7790      2.00000
     80     -10.7660      2.00000
     81     -10.5280      2.00000
     82     -10.1643      2.00000
     83     -10.0149      2.00000
     84     -10.0089      2.00000
     85      -9.9823      2.00000
     86      -9.9715      2.00000
     87      -9.9582      2.00000
     88      -9.9195      2.00000
     89      -9.8838      2.00000
     90      -9.7587      2.00000
     91      -9.6617      2.00000
     92      -9.5585      2.00000
     93      -9.1969      2.00000
     94      -9.1182      2.00000
     95      -8.9893      2.00000
     96      -8.9416      2.00000
     97      -8.8974      2.00000
     98      -8.8589      2.00000
     99      -8.8249      2.00000
    100      -8.7713      2.00000
    101      -8.7328      2.00000
    102      -8.6851      2.00000
    103      -8.6058      2.00000
    104      -8.5582      2.00000
    105      -8.5090      2.00000
    106      -8.4278      2.00000
    107      -8.3721      2.00000
    108      -8.3073      2.00000
    109      -8.2088      2.00000
    110      -8.1584      2.00000
    111      -8.1282      2.00000
    112      -8.0621      2.00000
    113      -8.0303      2.00000
    114      -8.0108      2.00000
    115      -7.9967      2.00000
    116      -7.9833      2.00000
    117      -7.9588      2.00000
    118      -7.9442      2.00000
    119      -7.9102      2.00000
    120      -7.8937      2.00000
    121      -7.8884      2.00000
    122      -7.8656      2.00000
    123      -7.8367      2.00000
    124      -7.7999      2.00000
    125      -7.7514      2.00000
    126      -7.7174      2.00000
    127      -7.6989      2.00000
    128      -7.6737      2.00000
    129      -7.6258      2.00000
    130      -7.5785      2.00000
    131      -7.5578      2.00000
    132      -7.5253      2.00000
    133      -7.4951      2.00000
    134      -7.4854      2.00000
    135      -7.4296      2.00000
    136      -7.3947      2.00000
    137      -7.2845      2.00000
    138      -7.2677      2.00000
    139      -7.1614      2.00000
    140      -7.0360      2.00000
    141      -6.9948      2.00000
    142      -6.7045      2.00000
    143      -6.3189      2.00000
    144      -6.0673      2.00000
    145      -5.9946      2.00000
    146      -5.8529      2.00000
    147      -5.7869      2.00000
    148      -5.7522      2.00000
    149      -5.7197      2.00000
    150      -5.6735      2.00000
    151      -5.6648      2.00000
    152      -5.6434      2.00000
    153      -5.5903      2.00000
    154      -5.5671      2.00000
    155      -5.5224      2.00000
    156      -5.5019      2.00000
    157      -5.4893      2.00000
    158      -5.4656      2.00000
    159      -5.4421      2.00000
    160      -5.4240      2.00000
    161      -5.4000      2.00000
    162      -5.3868      2.00000
    163      -5.3676      2.00000
    164      -5.3438      2.00000
    165      -5.2874      2.00000
    166      -5.2556      2.00000
    167      -5.2280      2.00000
    168      -5.2095      2.00000
    169      -5.1309      2.00000
    170      -5.0919      2.00000
    171      -5.0696      2.00000
    172      -5.0598      2.00000
    173      -5.0446      2.00000
    174      -5.0251      2.00000
    175      -5.0022      2.00000
    176      -4.9676      2.00000
    177      -4.9411      2.00000
    178      -4.9217      2.00000
    179      -4.8970      2.00000
    180      -4.8737      2.00000
    181      -4.8489      2.00000
    182      -4.8434      2.00000
    183      -4.8405      2.00000
    184      -4.8184      2.00000
    185      -4.7692      2.00000
    186      -4.7576      2.00000
    187      -4.7322      2.00000
    188      -4.7227      2.00000
    189      -4.7073      2.00000
    190      -4.7060      2.00000
    191      -4.6705      2.00000
    192      -4.6378      2.00000
    193      -4.6078      2.00000
    194      -4.6014      2.00000
    195      -4.5587      2.00000
    196      -4.5209      2.00000
    197      -4.5159      2.00000
    198      -4.4902      2.00000
    199      -4.4709      2.00000
    200      -4.4589      2.00000
    201      -4.4228      2.00000
    202      -4.4196      2.00000
    203      -4.3638      2.00000
    204      -4.3601      2.00000
    205      -4.3370      2.00000
    206      -4.3178      2.00000
    207      -4.3042      2.00000
    208      -4.2800      2.00000
    209      -4.2720      2.00000
    210      -4.2385      2.00000
    211      -4.2209      2.00000
    212      -4.1759      2.00000
    213      -4.1459      2.00000
    214      -4.1238      2.00000
    215      -4.0895      2.00000
    216      -4.0837      2.00000
    217      -4.0453      2.00000
    218      -4.0020      2.00000
    219      -3.9887      2.00000
    220      -3.9648      2.00000
    221      -3.9284      2.00000
    222      -3.9179      2.00000
    223      -3.8894      2.00000
    224      -3.8794      2.00000
    225      -3.8646      2.00000
    226      -3.8497      2.00000
    227      -3.8373      2.00000
    228      -3.8079      2.00000
    229      -3.7691      2.00000
    230      -3.7545      2.00000
    231      -3.7249      2.00000
    232      -3.7105      2.00000
    233      -3.7036      2.00000
    234      -3.6787      2.00000
    235      -3.6367      2.00000
    236      -3.6203      2.00000
    237      -3.5921      2.00000
    238      -3.5766      2.00000
    239      -3.5691      2.00000
    240      -3.5091      2.00000
    241      -3.4910      2.00000
    242      -3.4864      2.00000
    243      -3.4579      2.00000
    244      -3.4514      2.00000
    245      -3.4174      2.00000
    246      -3.4101      2.00000
    247      -3.3714      2.00000
    248      -3.3504      2.00000
    249      -3.3166      2.00000
    250      -3.3147      2.00000
    251      -3.2801      2.00000
    252      -3.2669      2.00000
    253      -3.2515      2.00000
    254      -3.2167      2.00000
    255      -3.2006      2.00000
    256      -3.1834      2.00000
    257      -3.1505      2.00000
    258      -3.1341      2.00000
    259      -3.1124      2.00000
    260      -3.0935      2.00000
    261      -3.0698      2.00000
    262      -3.0583      2.00000
    263      -3.0427      2.00000
    264      -3.0222      2.00000
    265      -3.0064      2.00000
    266      -2.9794      2.00000
    267      -2.9596      2.00000
    268      -2.8963      2.00000
    269      -2.8747      2.00000
    270      -2.8565      2.00000
    271      -2.8230      2.00000
    272      -2.7557      2.00000
    273      -2.7168      2.00000
    274      -2.7013      2.00000
    275      -2.6682      2.00000
    276      -2.5581      2.00000
    277      -2.5026      2.00000
    278      -2.4980      2.00000
    279      -2.4240      2.00000
    280      -1.1790      1.99995
    281       2.5123     -0.00000
    282       3.1346     -0.00000
    283       3.6220     -0.00000
    284       4.0345     -0.00000
    285       4.3381      0.00000
    286       4.4742      0.00000
    287       4.5075      0.00000
    288       4.5407      0.00000
    289       4.6070      0.00000
    290       4.8265      0.00000
    291       4.8557      0.00000
    292       5.1288      0.00000
    293       5.1442      0.00000
    294       5.1789      0.00000
    295       5.2320      0.00000
    296       5.2750      0.00000
    297       5.3322      0.00000
    298       5.3888      0.00000
    299       5.4483      0.00000
    300       5.5051      0.00000
    301       5.6016      0.00000
    302       5.6217      0.00000
    303       5.7016      0.00000
    304       5.7360      0.00000
    305       5.8496      0.00000
    306       5.9008      0.00000
    307       5.9585      0.00000
    308       6.0100      0.00000
    309       6.0758      0.00000
    310       6.1205      0.00000
    311       6.1910      0.00000
    312       6.2141      0.00000
    313       6.2239      0.00000
    314       6.2508      0.00000
    315       6.3145      0.00000
    316       6.3364      0.00000
    317       6.3575      0.00000
    318       6.4070      0.00000
    319       6.4341      0.00000
    320       6.5022      0.00000
    321       6.5130      0.00000
    322       6.5572      0.00000
    323       6.5705      0.00000
    324       6.6066      0.00000
    325       6.6172      0.00000
    326       6.6519      0.00000
    327       6.6768      0.00000
    328       6.7351      0.00000
    329       6.7589      0.00000
    330       6.7912      0.00000
    331       6.7991      0.00000
    332       6.8274      0.00000
    333       6.8465      0.00000
    334       6.8741      0.00000
    335       6.8931      0.00000
    336       6.9312      0.00000
    337       6.9704      0.00000
    338       7.0127      0.00000
    339       7.0513      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4792      2.00000
      2     -21.9876      2.00000
      3     -21.8293      2.00000
      4     -21.7793      2.00000
      5     -21.7233      2.00000
      6     -21.6368      2.00000
      7     -21.5672      2.00000
      8     -21.5352      2.00000
      9     -21.4551      2.00000
     10     -21.4091      2.00000
     11     -21.3821      2.00000
     12     -21.3404      2.00000
     13     -21.3197      2.00000
     14     -21.2922      2.00000
     15     -21.2692      2.00000
     16     -21.2578      2.00000
     17     -21.2251      2.00000
     18     -21.2051      2.00000
     19     -21.0157      2.00000
     20     -20.9930      2.00000
     21     -20.8899      2.00000
     22     -20.8510      2.00000
     23     -20.8293      2.00000
     24     -20.7865      2.00000
     25     -20.7346      2.00000
     26     -20.6980      2.00000
     27     -20.6822      2.00000
     28     -20.6296      2.00000
     29     -20.6173      2.00000
     30     -20.5712      2.00000
     31     -20.5062      2.00000
     32     -20.4717      2.00000
     33     -20.4415      2.00000
     34     -20.4146      2.00000
     35     -20.3494      2.00000
     36     -20.3389      2.00000
     37     -20.2819      2.00000
     38     -20.2423      2.00000
     39     -20.2391      2.00000
     40     -20.2068      2.00000
     41     -20.2011      2.00000
     42     -20.1692      2.00000
     43     -20.1321      2.00000
     44     -20.1079      2.00000
     45     -20.0619      2.00000
     46     -20.0435      2.00000
     47     -20.0355      2.00000
     48     -20.0150      2.00000
     49     -19.9953      2.00000
     50     -19.9925      2.00000
     51     -19.9686      2.00000
     52     -19.9384      2.00000
     53     -19.9023      2.00000
     54     -19.8912      2.00000
     55     -19.8734      2.00000
     56     -19.8367      2.00000
     57     -19.8272      2.00000
     58     -19.7809      2.00000
     59     -19.7685      2.00000
     60     -19.7616      2.00000
     61     -19.7563      2.00000
     62     -19.7429      2.00000
     63     -19.7326      2.00000
     64     -19.7285      2.00000
     65     -19.6674      2.00000
     66     -19.6479      2.00000
     67     -19.5637      2.00000
     68     -19.5538      2.00000
     69     -19.5425      2.00000
     70     -19.0895      2.00000
     71     -11.5386      2.00000
     72     -11.4142      2.00000
     73     -11.2553      2.00000
     74     -11.1131      2.00000
     75     -11.0156      2.00000
     76     -10.9475      2.00000
     77     -10.7248      2.00000
     78     -10.6849      2.00000
     79     -10.6326      2.00000
     80     -10.5998      2.00000
     81     -10.5881      2.00000
     82     -10.5290      2.00000
     83     -10.4342      2.00000
     84     -10.3849      2.00000
     85     -10.0931      2.00000
     86      -9.9693      2.00000
     87      -9.8962      2.00000
     88      -9.8175      2.00000
     89      -9.6634      2.00000
     90      -9.3613      2.00000
     91      -9.3072      2.00000
     92      -9.2366      2.00000
     93      -9.1977      2.00000
     94      -9.1878      2.00000
     95      -9.1771      2.00000
     96      -9.1344      2.00000
     97      -9.1041      2.00000
     98      -8.9897      2.00000
     99      -8.8126      2.00000
    100      -8.7942      2.00000
    101      -8.7502      2.00000
    102      -8.6881      2.00000
    103      -8.6800      2.00000
    104      -8.5736      2.00000
    105      -8.5078      2.00000
    106      -8.3922      2.00000
    107      -8.3046      2.00000
    108      -8.2879      2.00000
    109      -8.1819      2.00000
    110      -8.1469      2.00000
    111      -8.1104      2.00000
    112      -8.0562      2.00000
    113      -8.0331      2.00000
    114      -8.0255      2.00000
    115      -8.0112      2.00000
    116      -7.9860      2.00000
    117      -7.9407      2.00000
    118      -7.9286      2.00000
    119      -7.8857      2.00000
    120      -7.8660      2.00000
    121      -7.8497      2.00000
    122      -7.8378      2.00000
    123      -7.8035      2.00000
    124      -7.7621      2.00000
    125      -7.7501      2.00000
    126      -7.7422      2.00000
    127      -7.7186      2.00000
    128      -7.6857      2.00000
    129      -7.6669      2.00000
    130      -7.5991      2.00000
    131      -7.5804      2.00000
    132      -7.5547      2.00000
    133      -7.5221      2.00000
    134      -7.4723      2.00000
    135      -7.4404      2.00000
    136      -7.4235      2.00000
    137      -7.3393      2.00000
    138      -7.2159      2.00000
    139      -7.1495      2.00000
    140      -7.0337      2.00000
    141      -6.9838      2.00000
    142      -6.7467      2.00000
    143      -6.2429      2.00000
    144      -6.0887      2.00000
    145      -5.9850      2.00000
    146      -5.8752      2.00000
    147      -5.8035      2.00000
    148      -5.7275      2.00000
    149      -5.7159      2.00000
    150      -5.7057      2.00000
    151      -5.6812      2.00000
    152      -5.6446      2.00000
    153      -5.5984      2.00000
    154      -5.5702      2.00000
    155      -5.5361      2.00000
    156      -5.5022      2.00000
    157      -5.4740      2.00000
    158      -5.4061      2.00000
    159      -5.3845      2.00000
    160      -5.3742      2.00000
    161      -5.3588      2.00000
    162      -5.3436      2.00000
    163      -5.3179      2.00000
    164      -5.2773      2.00000
    165      -5.2643      2.00000
    166      -5.2372      2.00000
    167      -5.2111      2.00000
    168      -5.1953      2.00000
    169      -5.1656      2.00000
    170      -5.1518      2.00000
    171      -5.1394      2.00000
    172      -5.0883      2.00000
    173      -5.0762      2.00000
    174      -5.0715      2.00000
    175      -5.0288      2.00000
    176      -5.0241      2.00000
    177      -4.9973      2.00000
    178      -4.9847      2.00000
    179      -4.9420      2.00000
    180      -4.9034      2.00000
    181      -4.8767      2.00000
    182      -4.8625      2.00000
    183      -4.8382      2.00000
    184      -4.7946      2.00000
    185      -4.7867      2.00000
    186      -4.7569      2.00000
    187      -4.7071      2.00000
    188      -4.6978      2.00000
    189      -4.6808      2.00000
    190      -4.6550      2.00000
    191      -4.6407      2.00000
    192      -4.5994      2.00000
    193      -4.5612      2.00000
    194      -4.5325      2.00000
    195      -4.5322      2.00000
    196      -4.5176      2.00000
    197      -4.5031      2.00000
    198      -4.4938      2.00000
    199      -4.4730      2.00000
    200      -4.4446      2.00000
    201      -4.4121      2.00000
    202      -4.3794      2.00000
    203      -4.3723      2.00000
    204      -4.3647      2.00000
    205      -4.3353      2.00000
    206      -4.3186      2.00000
    207      -4.2969      2.00000
    208      -4.2585      2.00000
    209      -4.2559      2.00000
    210      -4.2389      2.00000
    211      -4.1832      2.00000
    212      -4.1824      2.00000
    213      -4.1599      2.00000
    214      -4.1305      2.00000
    215      -4.1151      2.00000
    216      -4.0906      2.00000
    217      -4.0807      2.00000
    218      -4.0700      2.00000
    219      -3.9959      2.00000
    220      -3.9762      2.00000
    221      -3.9260      2.00000
    222      -3.8942      2.00000
    223      -3.8899      2.00000
    224      -3.8740      2.00000
    225      -3.8558      2.00000
    226      -3.8370      2.00000
    227      -3.8328      2.00000
    228      -3.8275      2.00000
    229      -3.8168      2.00000
    230      -3.7645      2.00000
    231      -3.7538      2.00000
    232      -3.7302      2.00000
    233      -3.7112      2.00000
    234      -3.6928      2.00000
    235      -3.6789      2.00000
    236      -3.6405      2.00000
    237      -3.6165      2.00000
    238      -3.5814      2.00000
    239      -3.5615      2.00000
    240      -3.5487      2.00000
    241      -3.5076      2.00000
    242      -3.4655      2.00000
    243      -3.4593      2.00000
    244      -3.4159      2.00000
    245      -3.4048      2.00000
    246      -3.3680      2.00000
    247      -3.3538      2.00000
    248      -3.3436      2.00000
    249      -3.3078      2.00000
    250      -3.3010      2.00000
    251      -3.2920      2.00000
    252      -3.2705      2.00000
    253      -3.2525      2.00000
    254      -3.2191      2.00000
    255      -3.1969      2.00000
    256      -3.1526      2.00000
    257      -3.1432      2.00000
    258      -3.1134      2.00000
    259      -3.1008      2.00000
    260      -3.0901      2.00000
    261      -3.0825      2.00000
    262      -3.0608      2.00000
    263      -3.0351      2.00000
    264      -3.0031      2.00000
    265      -2.9958      2.00000
    266      -2.9830      2.00000
    267      -2.9348      2.00000
    268      -2.9062      2.00000
    269      -2.8916      2.00000
    270      -2.8874      2.00000
    271      -2.8264      2.00000
    272      -2.7848      2.00000
    273      -2.7339      2.00000
    274      -2.6716      2.00000
    275      -2.6307      2.00000
    276      -2.5842      2.00000
    277      -2.5126      2.00000
    278      -2.5048      2.00000
    279      -2.4645      2.00000
    280      -1.1788      1.99936
    281       2.7870     -0.00000
    282       3.5691     -0.00000
    283       3.6646     -0.00000
    284       3.7343     -0.00000
    285       3.9748     -0.00000
    286       4.1847     -0.00000
    287       4.3442      0.00000
    288       4.7068      0.00000
    289       4.7516      0.00000
    290       4.7632      0.00000
    291       4.8376      0.00000
    292       4.8732      0.00000
    293       4.9118      0.00000
    294       5.1035      0.00000
    295       5.1761      0.00000
    296       5.3161      0.00000
    297       5.3750      0.00000
    298       5.4532      0.00000
    299       5.5294      0.00000
    300       5.6107      0.00000
    301       5.6689      0.00000
    302       5.7316      0.00000
    303       5.7603      0.00000
    304       5.7958      0.00000
    305       5.8263      0.00000
    306       5.9023      0.00000
    307       5.9768      0.00000
    308       6.0453      0.00000
    309       6.0582      0.00000
    310       6.1254      0.00000
    311       6.1396      0.00000
    312       6.1697      0.00000
    313       6.2291      0.00000
    314       6.2950      0.00000
    315       6.3187      0.00000
    316       6.3712      0.00000
    317       6.3989      0.00000
    318       6.4291      0.00000
    319       6.5189      0.00000
    320       6.5306      0.00000
    321       6.5397      0.00000
    322       6.5801      0.00000
    323       6.6151      0.00000
    324       6.6439      0.00000
    325       6.6571      0.00000
    326       6.6852      0.00000
    327       6.7256      0.00000
    328       6.7540      0.00000
    329       6.7724      0.00000
    330       6.8067      0.00000
    331       6.8166      0.00000
    332       6.8345      0.00000
    333       6.8567      0.00000
    334       6.8877      0.00000
    335       6.9103      0.00000
    336       6.9332      0.00000
    337       6.9369      0.00000
    338       6.9813      0.00000
    339       7.0332      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.4834      2.00000
      2     -21.9314      2.00000
      3     -21.8778      2.00000
      4     -21.7879      2.00000
      5     -21.7515      2.00000
      6     -21.5931      2.00000
      7     -21.5702      2.00000
      8     -21.5205      2.00000
      9     -21.4921      2.00000
     10     -21.3917      2.00000
     11     -21.3824      2.00000
     12     -21.3591      2.00000
     13     -21.3326      2.00000
     14     -21.3023      2.00000
     15     -21.2676      2.00000
     16     -21.2274      2.00000
     17     -21.2036      2.00000
     18     -21.1378      2.00000
     19     -21.0558      2.00000
     20     -21.0017      2.00000
     21     -20.9242      2.00000
     22     -20.8912      2.00000
     23     -20.8154      2.00000
     24     -20.7926      2.00000
     25     -20.7609      2.00000
     26     -20.7128      2.00000
     27     -20.6690      2.00000
     28     -20.6208      2.00000
     29     -20.5865      2.00000
     30     -20.5493      2.00000
     31     -20.5192      2.00000
     32     -20.4970      2.00000
     33     -20.4502      2.00000
     34     -20.3985      2.00000
     35     -20.3713      2.00000
     36     -20.3196      2.00000
     37     -20.2704      2.00000
     38     -20.2570      2.00000
     39     -20.2356      2.00000
     40     -20.2163      2.00000
     41     -20.2135      2.00000
     42     -20.1605      2.00000
     43     -20.1136      2.00000
     44     -20.0800      2.00000
     45     -20.0714      2.00000
     46     -20.0495      2.00000
     47     -20.0270      2.00000
     48     -19.9983      2.00000
     49     -19.9878      2.00000
     50     -19.9696      2.00000
     51     -19.9252      2.00000
     52     -19.9150      2.00000
     53     -19.9016      2.00000
     54     -19.8881      2.00000
     55     -19.8664      2.00000
     56     -19.8626      2.00000
     57     -19.8428      2.00000
     58     -19.8104      2.00000
     59     -19.7976      2.00000
     60     -19.7927      2.00000
     61     -19.7811      2.00000
     62     -19.7614      2.00000
     63     -19.6911      2.00000
     64     -19.6679      2.00000
     65     -19.6475      2.00000
     66     -19.6265      2.00000
     67     -19.6161      2.00000
     68     -19.5887      2.00000
     69     -19.5422      2.00000
     70     -19.0894      2.00000
     71     -11.5741      2.00000
     72     -11.4640      2.00000
     73     -11.2497      2.00000
     74     -11.0753      2.00000
     75     -10.9258      2.00000
     76     -10.9117      2.00000
     77     -10.7983      2.00000
     78     -10.6950      2.00000
     79     -10.6241      2.00000
     80     -10.5493      2.00000
     81     -10.5338      2.00000
     82     -10.5225      2.00000
     83     -10.4979      2.00000
     84     -10.4717      2.00000
     85     -10.0206      2.00000
     86      -9.9463      2.00000
     87      -9.9184      2.00000
     88      -9.9033      2.00000
     89      -9.4786      2.00000
     90      -9.3723      2.00000
     91      -9.3606      2.00000
     92      -9.2977      2.00000
     93      -9.2387      2.00000
     94      -9.2112      2.00000
     95      -9.1429      2.00000
     96      -9.1336      2.00000
     97      -9.1107      2.00000
     98      -8.9141      2.00000
     99      -8.9022      2.00000
    100      -8.7757      2.00000
    101      -8.6326      2.00000
    102      -8.5848      2.00000
    103      -8.5240      2.00000
    104      -8.4830      2.00000
    105      -8.4295      2.00000
    106      -8.4144      2.00000
    107      -8.3958      2.00000
    108      -8.3759      2.00000
    109      -8.3246      2.00000
    110      -8.2792      2.00000
    111      -8.2006      2.00000
    112      -8.1741      2.00000
    113      -8.0925      2.00000
    114      -8.0394      2.00000
    115      -8.0131      2.00000
    116      -7.9708      2.00000
    117      -7.9428      2.00000
    118      -7.9021      2.00000
    119      -7.8673      2.00000
    120      -7.8607      2.00000
    121      -7.8430      2.00000
    122      -7.8059      2.00000
    123      -7.7865      2.00000
    124      -7.7696      2.00000
    125      -7.7473      2.00000
    126      -7.7395      2.00000
    127      -7.7037      2.00000
    128      -7.6709      2.00000
    129      -7.6401      2.00000
    130      -7.6276      2.00000
    131      -7.6036      2.00000
    132      -7.5451      2.00000
    133      -7.5255      2.00000
    134      -7.5044      2.00000
    135      -7.4064      2.00000
    136      -7.3860      2.00000
    137      -7.3613      2.00000
    138      -7.2636      2.00000
    139      -7.1582      2.00000
    140      -7.0352      2.00000
    141      -7.0030      2.00000
    142      -6.6963      2.00000
    143      -6.2731      2.00000
    144      -6.0686      2.00000
    145      -6.0326      2.00000
    146      -5.8962      2.00000
    147      -5.7996      2.00000
    148      -5.7099      2.00000
    149      -5.6728      2.00000
    150      -5.6387      2.00000
    151      -5.6247      2.00000
    152      -5.6086      2.00000
    153      -5.5612      2.00000
    154      -5.5554      2.00000
    155      -5.5355      2.00000
    156      -5.5051      2.00000
    157      -5.4714      2.00000
    158      -5.4455      2.00000
    159      -5.4223      2.00000
    160      -5.4078      2.00000
    161      -5.3882      2.00000
    162      -5.3471      2.00000
    163      -5.3227      2.00000
    164      -5.2810      2.00000
    165      -5.2366      2.00000
    166      -5.2118      2.00000
    167      -5.1960      2.00000
    168      -5.1724      2.00000
    169      -5.1626      2.00000
    170      -5.1273      2.00000
    171      -5.1032      2.00000
    172      -5.0858      2.00000
    173      -5.0603      2.00000
    174      -5.0365      2.00000
    175      -5.0209      2.00000
    176      -4.9922      2.00000
    177      -4.9615      2.00000
    178      -4.9515      2.00000
    179      -4.9328      2.00000
    180      -4.8768      2.00000
    181      -4.8710      2.00000
    182      -4.8318      2.00000
    183      -4.8214      2.00000
    184      -4.8023      2.00000
    185      -4.7824      2.00000
    186      -4.7692      2.00000
    187      -4.7502      2.00000
    188      -4.7408      2.00000
    189      -4.7042      2.00000
    190      -4.6898      2.00000
    191      -4.6622      2.00000
    192      -4.6590      2.00000
    193      -4.6206      2.00000
    194      -4.5926      2.00000
    195      -4.5805      2.00000
    196      -4.5424      2.00000
    197      -4.5217      2.00000
    198      -4.4996      2.00000
    199      -4.4636      2.00000
    200      -4.4250      2.00000
    201      -4.4053      2.00000
    202      -4.3884      2.00000
    203      -4.3607      2.00000
    204      -4.3499      2.00000
    205      -4.3159      2.00000
    206      -4.2896      2.00000
    207      -4.2591      2.00000
    208      -4.2402      2.00000
    209      -4.2238      2.00000
    210      -4.1918      2.00000
    211      -4.1656      2.00000
    212      -4.1495      2.00000
    213      -4.1432      2.00000
    214      -4.1255      2.00000
    215      -4.0967      2.00000
    216      -4.0750      2.00000
    217      -4.0503      2.00000
    218      -4.0334      2.00000
    219      -4.0168      2.00000
    220      -4.0034      2.00000
    221      -3.9970      2.00000
    222      -3.9514      2.00000
    223      -3.9486      2.00000
    224      -3.9385      2.00000
    225      -3.9134      2.00000
    226      -3.8808      2.00000
    227      -3.8448      2.00000
    228      -3.8192      2.00000
    229      -3.7846      2.00000
    230      -3.7464      2.00000
    231      -3.7271      2.00000
    232      -3.7084      2.00000
    233      -3.6987      2.00000
    234      -3.6719      2.00000
    235      -3.6496      2.00000
    236      -3.6215      2.00000
    237      -3.6162      2.00000
    238      -3.6082      2.00000
    239      -3.5384      2.00000
    240      -3.5003      2.00000
    241      -3.4926      2.00000
    242      -3.4665      2.00000
    243      -3.4425      2.00000
    244      -3.4315      2.00000
    245      -3.4226      2.00000
    246      -3.3554      2.00000
    247      -3.3528      2.00000
    248      -3.3410      2.00000
    249      -3.3297      2.00000
    250      -3.3024      2.00000
    251      -3.2726      2.00000
    252      -3.2565      2.00000
    253      -3.2457      2.00000
    254      -3.2234      2.00000
    255      -3.2063      2.00000
    256      -3.1967      2.00000
    257      -3.1667      2.00000
    258      -3.1462      2.00000
    259      -3.1232      2.00000
    260      -3.1075      2.00000
    261      -3.0866      2.00000
    262      -3.0544      2.00000
    263      -3.0271      2.00000
    264      -3.0061      2.00000
    265      -2.9935      2.00000
    266      -2.9594      2.00000
    267      -2.9319      2.00000
    268      -2.9248      2.00000
    269      -2.9003      2.00000
    270      -2.8880      2.00000
    271      -2.8697      2.00000
    272      -2.7672      2.00000
    273      -2.7127      2.00000
    274      -2.6846      2.00000
    275      -2.6207      2.00000
    276      -2.6108      2.00000
    277      -2.5282      2.00000
    278      -2.4789      2.00000
    279      -2.4466      2.00000
    280      -1.1794      2.00076
    281       2.9801     -0.00000
    282       3.2765     -0.00000
    283       3.6284     -0.00000
    284       3.6746     -0.00000
    285       4.0636     -0.00000
    286       4.0951     -0.00000
    287       4.4266      0.00000
    288       4.6643      0.00000
    289       4.7476      0.00000
    290       4.7842      0.00000
    291       4.8341      0.00000
    292       4.8400      0.00000
    293       5.0401      0.00000
    294       5.1774      0.00000
    295       5.2808      0.00000
    296       5.3077      0.00000
    297       5.3764      0.00000
    298       5.4791      0.00000
    299       5.5361      0.00000
    300       5.5853      0.00000
    301       5.6431      0.00000
    302       5.6519      0.00000
    303       5.7228      0.00000
    304       5.7764      0.00000
    305       5.8732      0.00000
    306       5.9000      0.00000
    307       5.9219      0.00000
    308       5.9725      0.00000
    309       6.0173      0.00000
    310       6.0992      0.00000
    311       6.1708      0.00000
    312       6.2342      0.00000
    313       6.2564      0.00000
    314       6.2919      0.00000
    315       6.3816      0.00000
    316       6.3933      0.00000
    317       6.4177      0.00000
    318       6.4395      0.00000
    319       6.4639      0.00000
    320       6.4953      0.00000
    321       6.5240      0.00000
    322       6.5273      0.00000
    323       6.6011      0.00000
    324       6.6287      0.00000
    325       6.6566      0.00000
    326       6.6828      0.00000
    327       6.7150      0.00000
    328       6.7470      0.00000
    329       6.7503      0.00000
    330       6.7877      0.00000
    331       6.7928      0.00000
    332       6.8322      0.00000
    333       6.8452      0.00000
    334       6.9049      0.00000
    335       6.9184      0.00000
    336       6.9674      0.00000
    337       6.9766      0.00000
    338       7.0441      0.00000
    339       7.0474      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.4674      2.00000
      2     -21.9595      2.00000
      3     -21.8687      2.00000
      4     -21.7551      2.00000
      5     -21.6937      2.00000
      6     -21.6805      2.00000
      7     -21.5854      2.00000
      8     -21.5221      2.00000
      9     -21.4897      2.00000
     10     -21.4555      2.00000
     11     -21.4071      2.00000
     12     -21.3841      2.00000
     13     -21.3193      2.00000
     14     -21.3027      2.00000
     15     -21.2402      2.00000
     16     -21.1943      2.00000
     17     -21.1629      2.00000
     18     -21.1222      2.00000
     19     -21.0964      2.00000
     20     -20.9950      2.00000
     21     -20.9626      2.00000
     22     -20.9312      2.00000
     23     -20.8304      2.00000
     24     -20.7980      2.00000
     25     -20.7410      2.00000
     26     -20.6987      2.00000
     27     -20.6620      2.00000
     28     -20.5930      2.00000
     29     -20.5447      2.00000
     30     -20.5130      2.00000
     31     -20.4955      2.00000
     32     -20.4541      2.00000
     33     -20.4357      2.00000
     34     -20.4029      2.00000
     35     -20.3975      2.00000
     36     -20.3486      2.00000
     37     -20.2762      2.00000
     38     -20.2382      2.00000
     39     -20.2088      2.00000
     40     -20.1736      2.00000
     41     -20.1294      2.00000
     42     -20.1227      2.00000
     43     -20.1039      2.00000
     44     -20.0989      2.00000
     45     -20.0858      2.00000
     46     -20.0713      2.00000
     47     -20.0497      2.00000
     48     -20.0335      2.00000
     49     -19.9995      2.00000
     50     -19.9836      2.00000
     51     -19.9652      2.00000
     52     -19.9391      2.00000
     53     -19.9018      2.00000
     54     -19.8884      2.00000
     55     -19.8703      2.00000
     56     -19.8560      2.00000
     57     -19.8470      2.00000
     58     -19.8112      2.00000
     59     -19.8042      2.00000
     60     -19.7865      2.00000
     61     -19.7647      2.00000
     62     -19.7510      2.00000
     63     -19.7462      2.00000
     64     -19.7294      2.00000
     65     -19.6333      2.00000
     66     -19.6170      2.00000
     67     -19.6106      2.00000
     68     -19.5870      2.00000
     69     -19.5410      2.00000
     70     -19.0895      2.00000
     71     -11.4359      2.00000
     72     -11.2431      2.00000
     73     -11.1841      2.00000
     74     -11.1278      2.00000
     75     -11.0933      2.00000
     76     -10.9214      2.00000
     77     -10.8819      2.00000
     78     -10.8519      2.00000
     79     -10.7873      2.00000
     80     -10.7209      2.00000
     81     -10.5310      2.00000
     82     -10.4482      2.00000
     83     -10.3498      2.00000
     84     -10.3120      2.00000
     85     -10.0408      2.00000
     86     -10.0091      2.00000
     87      -9.8803      2.00000
     88      -9.7480      2.00000
     89      -9.5615      2.00000
     90      -9.4955      2.00000
     91      -9.4654      2.00000
     92      -9.3028      2.00000
     93      -9.2645      2.00000
     94      -9.1517      2.00000
     95      -9.1221      2.00000
     96      -9.0162      2.00000
     97      -8.9412      2.00000
     98      -8.8557      2.00000
     99      -8.8123      2.00000
    100      -8.7854      2.00000
    101      -8.7310      2.00000
    102      -8.7188      2.00000
    103      -8.6824      2.00000
    104      -8.5181      2.00000
    105      -8.4456      2.00000
    106      -8.4237      2.00000
    107      -8.3801      2.00000
    108      -8.3529      2.00000
    109      -8.3215      2.00000
    110      -8.2633      2.00000
    111      -8.1696      2.00000
    112      -8.1308      2.00000
    113      -8.0119      2.00000
    114      -8.0050      2.00000
    115      -7.9901      2.00000
    116      -7.9649      2.00000
    117      -7.9459      2.00000
    118      -7.9282      2.00000
    119      -7.8988      2.00000
    120      -7.8660      2.00000
    121      -7.8400      2.00000
    122      -7.8282      2.00000
    123      -7.7939      2.00000
    124      -7.7861      2.00000
    125      -7.7621      2.00000
    126      -7.7204      2.00000
    127      -7.6967      2.00000
    128      -7.6664      2.00000
    129      -7.6544      2.00000
    130      -7.6363      2.00000
    131      -7.6143      2.00000
    132      -7.5366      2.00000
    133      -7.5152      2.00000
    134      -7.5050      2.00000
    135      -7.4668      2.00000
    136      -7.4001      2.00000
    137      -7.3870      2.00000
    138      -7.1836      2.00000
    139      -7.1780      2.00000
    140      -7.0343      2.00000
    141      -6.9981      2.00000
    142      -6.7445      2.00000
    143      -6.1951      2.00000
    144      -6.0850      2.00000
    145      -5.9901      2.00000
    146      -5.8739      2.00000
    147      -5.7865      2.00000
    148      -5.7738      2.00000
    149      -5.6950      2.00000
    150      -5.6324      2.00000
    151      -5.6157      2.00000
    152      -5.5950      2.00000
    153      -5.5896      2.00000
    154      -5.5413      2.00000
    155      -5.5363      2.00000
    156      -5.5206      2.00000
    157      -5.4680      2.00000
    158      -5.4420      2.00000
    159      -5.3965      2.00000
    160      -5.3573      2.00000
    161      -5.3313      2.00000
    162      -5.3230      2.00000
    163      -5.3098      2.00000
    164      -5.2710      2.00000
    165      -5.2643      2.00000
    166      -5.2476      2.00000
    167      -5.2226      2.00000
    168      -5.2075      2.00000
    169      -5.1889      2.00000
    170      -5.1528      2.00000
    171      -5.1320      2.00000
    172      -5.1056      2.00000
    173      -5.0707      2.00000
    174      -5.0346      2.00000
    175      -5.0230      2.00000
    176      -4.9586      2.00000
    177      -4.9459      2.00000
    178      -4.9334      2.00000
    179      -4.9036      2.00000
    180      -4.8787      2.00000
    181      -4.8697      2.00000
    182      -4.8500      2.00000
    183      -4.8423      2.00000
    184      -4.8230      2.00000
    185      -4.7860      2.00000
    186      -4.7765      2.00000
    187      -4.7590      2.00000
    188      -4.7465      2.00000
    189      -4.7067      2.00000
    190      -4.6792      2.00000
    191      -4.6730      2.00000
    192      -4.6409      2.00000
    193      -4.6127      2.00000
    194      -4.5792      2.00000
    195      -4.5457      2.00000
    196      -4.4951      2.00000
    197      -4.4762      2.00000
    198      -4.4714      2.00000
    199      -4.4343      2.00000
    200      -4.4218      2.00000
    201      -4.3944      2.00000
    202      -4.3802      2.00000
    203      -4.3665      2.00000
    204      -4.3328      2.00000
    205      -4.2981      2.00000
    206      -4.2858      2.00000
    207      -4.2514      2.00000
    208      -4.2332      2.00000
    209      -4.2248      2.00000
    210      -4.2173      2.00000
    211      -4.2076      2.00000
    212      -4.1737      2.00000
    213      -4.1646      2.00000
    214      -4.1585      2.00000
    215      -4.1271      2.00000
    216      -4.0820      2.00000
    217      -4.0544      2.00000
    218      -4.0262      2.00000
    219      -3.9956      2.00000
    220      -3.9853      2.00000
    221      -3.9708      2.00000
    222      -3.9541      2.00000
    223      -3.9268      2.00000
    224      -3.9215      2.00000
    225      -3.8839      2.00000
    226      -3.8754      2.00000
    227      -3.8369      2.00000
    228      -3.8303      2.00000
    229      -3.7960      2.00000
    230      -3.7904      2.00000
    231      -3.7538      2.00000
    232      -3.7367      2.00000
    233      -3.7218      2.00000
    234      -3.6962      2.00000
    235      -3.6803      2.00000
    236      -3.6536      2.00000
    237      -3.6307      2.00000
    238      -3.5994      2.00000
    239      -3.5724      2.00000
    240      -3.5402      2.00000
    241      -3.5293      2.00000
    242      -3.5067      2.00000
    243      -3.4428      2.00000
    244      -3.4084      2.00000
    245      -3.4072      2.00000
    246      -3.3492      2.00000
    247      -3.3377      2.00000
    248      -3.3193      2.00000
    249      -3.3091      2.00000
    250      -3.2730      2.00000
    251      -3.2591      2.00000
    252      -3.2545      2.00000
    253      -3.2214      2.00000
    254      -3.2074      2.00000
    255      -3.1915      2.00000
    256      -3.1684      2.00000
    257      -3.1607      2.00000
    258      -3.1266      2.00000
    259      -3.1246      2.00000
    260      -3.0872      2.00000
    261      -3.0730      2.00000
    262      -3.0492      2.00000
    263      -3.0226      2.00000
    264      -3.0178      2.00000
    265      -2.9988      2.00000
    266      -2.9479      2.00000
    267      -2.9397      2.00000
    268      -2.9138      2.00000
    269      -2.9011      2.00000
    270      -2.8898      2.00000
    271      -2.8877      2.00000
    272      -2.7979      2.00000
    273      -2.7320      2.00000
    274      -2.7268      2.00000
    275      -2.5707      2.00000
    276      -2.5554      2.00000
    277      -2.5359      2.00000
    278      -2.5310      2.00000
    279      -2.4997      2.00000
    280      -1.1790      1.99993
    281       3.1872     -0.00000
    282       3.5082     -0.00000
    283       4.0258     -0.00000
    284       4.0584     -0.00000
    285       4.0937     -0.00000
    286       4.1126     -0.00000
    287       4.1516     -0.00000
    288       4.2005     -0.00000
    289       4.3977      0.00000
    290       4.4834      0.00000
    291       4.6482      0.00000
    292       4.7051      0.00000
    293       4.8373      0.00000
    294       4.9892      0.00000
    295       5.0984      0.00000
    296       5.2166      0.00000
    297       5.3230      0.00000
    298       5.3830      0.00000
    299       5.4956      0.00000
    300       5.6206      0.00000
    301       5.6466      0.00000
    302       5.6833      0.00000
    303       5.7039      0.00000
    304       5.8449      0.00000
    305       5.9657      0.00000
    306       5.9927      0.00000
    307       6.0842      0.00000
    308       6.1181      0.00000
    309       6.1453      0.00000
    310       6.2283      0.00000
    311       6.2543      0.00000
    312       6.2894      0.00000
    313       6.3468      0.00000
    314       6.3683      0.00000
    315       6.3958      0.00000
    316       6.4444      0.00000
    317       6.4707      0.00000
    318       6.4957      0.00000
    319       6.5358      0.00000
    320       6.5564      0.00000
    321       6.5663      0.00000
    322       6.6357      0.00000
    323       6.6594      0.00000
    324       6.6915      0.00000
    325       6.7211      0.00000
    326       6.7539      0.00000
    327       6.7639      0.00000
    328       6.7668      0.00000
    329       6.8191      0.00000
    330       6.8458      0.00000
    331       6.8775      0.00000
    332       6.8883      0.00000
    333       6.9047      0.00000
    334       6.9203      0.00000
    335       6.9519      0.00000
    336       6.9592      0.00000
    337       6.9793      0.00000
    338       6.9948      0.00000
    339       7.0359      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 19.214  26.813  -0.002  -0.000  -0.001  -0.004  -0.000  -0.002
 26.813  37.421  -0.003  -0.000  -0.002  -0.006  -0.000  -0.003
 -0.002  -0.003   4.284  -0.000   0.000   7.990  -0.001   0.000
 -0.000  -0.000  -0.000   4.284  -0.000  -0.001   7.989  -0.000
 -0.001  -0.002   0.000  -0.000   4.284   0.000  -0.000   7.989
 -0.004  -0.006   7.990  -0.001   0.000  14.911  -0.001   0.000
 -0.000  -0.000  -0.001   7.989  -0.000  -0.001  14.910  -0.001
 -0.002  -0.003   0.000  -0.000   7.989   0.000  -0.001  14.910
 total augmentation occupancy for first ion, spin component:           1
 13.355  -7.077   0.197   0.019   0.075  -0.081  -0.009  -0.033
 -7.077   3.881  -0.115  -0.014  -0.041   0.046   0.006   0.019
  0.197  -0.115   5.978   0.059  -0.120  -1.968  -0.015   0.046
  0.019  -0.014   0.059   6.440   0.022  -0.015  -2.147  -0.009
  0.075  -0.041  -0.120   0.022   5.975   0.046  -0.009  -1.964
 -0.081   0.046  -1.968  -0.015   0.046   0.668   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   57851.97580 57731.47404-69372.70888   -62.49922   445.76499  -200.46598
  Hartree 67763.22716 67420.13813-57058.84862     4.25539   473.52738  -132.77460
  E(xc)   -2611.08940 -2609.75333 -2611.24791     0.66701    -0.11836    -0.48888
  Local  ************************118525.20295    69.69819  -939.27137   298.98961
  n-local  -799.99055  -794.36371  -781.14037   -10.63024    -4.53944     0.87354
  augment   335.07331   332.13119   329.89507     0.50131     1.71056     2.04241
  Kinetic 10528.23401 10480.41649 10444.65684     5.57233    25.85853    29.02641
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -16.8166744    -23.3611705    -40.5937377      7.5647631      2.9322874     -2.7974907
  in kB      -12.1120691    -16.8256877    -29.2373000      5.4484573      2.1119555     -2.0148693
  external PRESSURE =     -19.3916856 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
 -----------------------------------------------------------------------------------------------
   0.484E+01 0.113E+02 0.738E+02   -.433E+01 -.104E+02 -.738E+02   -.470E+00 -.785E+00 -.160E-01   -.463E-04 -.105E-03 -.270E-03
   0.236E+01 0.784E+01 0.232E+03   -.251E+01 -.763E+01 -.232E+03   0.758E-01 -.262E+00 -.296E+00   0.813E-05 -.292E-04 0.198E-03
   0.457E+02 0.561E+02 -.458E+03   -.455E+02 -.574E+02 0.457E+03   -.243E+00 0.123E+01 0.237E+00   0.696E-04 -.227E-03 0.396E-03
   0.242E+01 -.908E+01 0.508E+03   -.275E+01 0.118E+02 -.510E+03   0.314E+00 -.271E+01 0.147E+01   -.181E-04 -.464E-04 0.176E-03
   0.180E+02 -.650E+00 -.763E+02   -.151E+02 0.197E+01 0.770E+02   -.296E+01 -.800E+00 -.128E+01   -.796E-04 -.249E-04 -.449E-03
   0.817E+01 0.291E+00 0.376E+03   -.799E+01 -.105E+00 -.376E+03   -.184E+00 -.172E+00 0.301E+00   -.277E-04 -.619E-04 0.465E-03
   -.622E+01 0.460E+01 -.215E+03   -.292E+00 -.182E+01 0.216E+03   0.657E+01 -.276E+01 -.852E+00   0.121E-04 0.867E-05 -.151E-03
   -.431E+00 0.432E-02 0.747E+02   0.309E+00 -.155E+00 -.745E+02   0.188E-01 -.352E-01 0.197E-01   -.794E-05 0.864E-04 -.209E-03
   -.297E+00 0.558E+01 0.228E+03   0.160E+00 -.523E+01 -.228E+03   0.946E-01 -.343E+00 -.257E+00   0.812E-05 0.153E-04 0.233E-03
   0.270E+02 -.661E+02 -.456E+03   -.293E+02 0.651E+02 0.455E+03   0.239E+01 0.934E+00 0.135E+01   0.199E-04 0.280E-03 0.695E-03
   0.322E+01 -.146E+02 0.509E+03   -.345E+01 0.172E+02 -.511E+03   0.227E+00 -.262E+01 0.162E+01   -.393E-04 0.199E-03 0.550E-04
   0.906E+01 -.714E+00 -.105E+03   -.859E+01 -.216E+00 0.104E+03   0.180E-01 0.556E+00 0.114E+01   -.743E-04 0.407E-04 -.363E-03
   0.664E+01 -.219E+01 0.374E+03   -.658E+01 0.218E+01 -.374E+03   -.720E-01 -.215E-01 0.386E+00   -.395E-04 0.820E-04 0.451E-03
   0.569E+01 0.240E+02 -.271E+03   -.496E+01 -.223E+02 0.272E+03   -.759E+00 -.165E+01 -.147E+01   0.466E-04 -.585E-05 -.831E-04
   -.403E+01 -.156E+01 0.820E+02   0.410E+01 0.110E+01 -.825E+02   -.422E-01 0.414E+00 0.261E+00   0.517E-04 -.963E-04 -.258E-03
   -.655E+01 0.636E+01 0.227E+03   0.653E+01 -.608E+01 -.228E+03   0.822E-01 -.306E+00 0.257E+00   -.261E-05 -.113E-04 0.199E-03
   -.481E+02 0.861E+02 -.497E+03   0.449E+02 -.825E+02 0.494E+03   0.312E+01 -.358E+01 0.263E+01   -.195E-04 -.142E-03 0.171E-03
   -.595E+01 -.428E+01 0.512E+03   0.556E+01 0.709E+01 -.513E+03   0.437E+00 -.282E+01 0.158E+01   0.119E-04 -.879E-04 0.248E-03
   0.117E+01 -.164E+02 -.639E+02   -.192E+01 0.177E+02 0.634E+02   0.490E+00 -.387E+00 0.330E+00   0.866E-04 0.400E-05 -.484E-03
   -.128E+01 0.728E+00 0.381E+03   0.131E+01 -.690E+00 -.381E+03   -.189E-01 0.268E-01 -.323E+00   0.458E-04 -.870E-04 0.453E-03
   -.122E+02 -.245E+02 -.228E+03   0.149E+02 0.240E+02 0.226E+03   -.265E+01 0.514E+00 0.170E+01   0.312E-04 0.866E-06 -.194E-03
   -.260E+01 -.866E+01 0.752E+02   0.242E+01 0.765E+01 -.749E+02   0.123E+00 0.923E+00 -.191E+00   0.253E-04 0.750E-04 -.198E-03
   -.338E-01 0.449E+01 0.233E+03   0.419E+00 -.427E+01 -.233E+03   -.315E+00 -.202E+00 0.250E+00   -.115E-04 0.194E-04 0.226E-03
   -.397E+02 -.769E+02 -.479E+03   0.354E+02 0.783E+02 0.482E+03   0.432E+01 -.142E+01 -.312E+01   -.657E-04 0.132E-03 0.619E-03
   -.670E+01 -.682E+01 0.512E+03   0.617E+01 0.961E+01 -.514E+03   0.571E+00 -.280E+01 0.160E+01   0.369E-05 0.183E-03 0.153E-03
   -.391E+01 0.454E+01 -.103E+03   0.277E+01 -.603E+01 0.101E+03   0.153E+01 0.826E+00 0.255E+01   0.609E-04 -.176E-04 -.378E-03
   -.266E+01 -.644E+01 0.385E+03   0.245E+01 0.608E+01 -.386E+03   0.211E+00 0.373E+00 -.549E-01   0.432E-04 0.103E-03 0.446E-03
   -.220E+02 0.112E+02 -.281E+03   0.198E+02 -.125E+02 0.280E+03   0.219E+01 0.129E+01 0.100E+01   -.390E-04 -.700E-05 -.132E-03
   -.275E+02 0.232E+02 -.558E+03   0.311E+02 -.226E+02 0.555E+03   -.355E+01 -.669E+00 0.229E+01   0.508E-04 0.208E-03 0.666E-03
   -.213E+01 0.711E+02 -.573E+03   -.307E-01 -.696E+02 0.570E+03   0.218E+01 -.152E+01 0.276E+01   -.995E-04 -.760E-04 0.695E-03
   0.210E+02 -.152E+02 -.560E+03   -.179E+02 0.163E+02 0.559E+03   -.306E+01 -.108E+01 0.842E+00   -.104E-03 0.266E-03 0.105E-02
   0.767E+02 -.484E+02 0.903E+03   -.965E+02 0.415E+02 -.929E+03   0.198E+02 0.691E+01 0.256E+02   0.341E-04 -.267E-03 -.230E-03
   0.510E+02 -.239E+02 -.116E+03   -.615E+02 0.361E+02 0.129E+03   0.104E+02 -.122E+02 -.125E+02   -.235E-03 -.200E-03 -.526E-03
   0.108E+03 0.539E+01 0.458E+03   -.132E+03 -.710E+01 -.458E+03   0.240E+02 0.171E+01 -.228E+00   -.112E-04 -.886E-04 0.589E-03
   0.901E+02 0.979E+02 -.341E+03   -.994E+02 -.108E+03 0.322E+03   0.930E+01 0.101E+02 0.191E+02   -.675E-04 -.426E-03 0.102E-03
   -.378E+02 0.794E+02 0.864E+03   0.312E+02 -.109E+03 -.849E+03   0.656E+01 0.291E+02 -.144E+02   0.324E-04 -.108E-03 -.421E-03
   -.617E+02 -.288E+02 0.709E+02   0.801E+02 0.384E+02 -.799E+02   -.184E+02 -.981E+01 0.894E+01   -.160E-03 -.165E-03 -.607E-03
   -.857E+02 0.649E+01 0.448E+03   0.107E+03 -.906E+01 -.448E+03   -.211E+02 0.250E+01 -.534E-01   0.108E-04 -.122E-03 0.645E-03
   0.356E+02 -.269E+02 -.618E+03   -.291E+02 0.140E+02 0.633E+03   -.647E+01 0.129E+02 -.149E+02   -.766E-08 0.302E-03 0.588E-03
   0.167E+02 0.975E+02 0.709E+03   -.204E+02 -.121E+03 -.713E+03   0.369E+01 0.230E+02 0.439E+01   -.358E-04 -.116E-04 0.629E-03
   0.641E+02 -.109E+02 -.909E+02   -.780E+02 0.817E+01 0.755E+02   0.134E+02 0.201E+01 0.166E+02   0.212E-03 0.106E-04 -.865E-03
   0.168E+02 -.936E+02 0.641E+03   -.185E+02 0.115E+03 -.637E+03   0.176E+01 -.212E+02 -.441E+01   -.129E-03 -.130E-03 0.555E-03
   0.470E+02 -.935E+02 -.327E+03   -.518E+02 0.111E+03 0.343E+03   0.484E+01 -.178E+02 -.162E+02   -.176E-03 -.418E-04 -.556E-03
   -.212E+02 0.979E+02 0.160E+03   0.281E+02 -.120E+03 -.151E+03   -.682E+01 0.217E+02 -.895E+01   0.481E-05 -.765E-04 -.152E-03
   0.766E+02 0.878E+02 -.862E+03   -.797E+02 -.713E+02 0.892E+03   0.310E+01 -.165E+02 -.301E+02   0.267E-03 -.416E-03 0.631E-03
   -.256E+02 -.453E+02 0.303E+03   0.321E+02 0.585E+02 -.314E+03   -.654E+01 -.132E+02 0.107E+02   -.587E-04 -.184E-03 0.738E-04
   -.559E+02 0.110E+03 -.957E+03   0.588E+02 -.116E+03 0.979E+03   -.286E+01 0.678E+01 -.227E+02   -.162E-04 0.181E-03 0.668E-03
   0.900E+02 -.466E+02 0.892E+03   -.116E+03 0.421E+02 -.913E+03   0.262E+02 0.445E+01 0.205E+02   0.210E-03 -.361E-03 0.990E-04
   0.723E+02 -.457E+02 -.689E+02   -.876E+02 0.549E+02 0.782E+02   0.151E+02 -.901E+01 -.978E+01   -.864E-04 0.185E-03 -.584E-03
   0.103E+03 -.279E+00 0.456E+03   -.127E+03 -.118E+01 -.455E+03   0.241E+02 0.151E+01 -.427E+00   0.185E-04 0.118E-03 0.635E-03
   -.667E+02 -.154E+02 -.449E+03   0.848E+02 0.412E+01 0.438E+03   -.181E+02 0.113E+02 0.114E+02   0.441E-04 0.457E-03 0.226E-03
   -.457E+02 0.852E+02 0.861E+03   0.398E+02 -.114E+03 -.845E+03   0.583E+01 0.288E+02 -.158E+02   0.108E-03 0.369E-03 -.554E-03
   -.518E+02 -.412E+02 0.597E+02   0.663E+02 0.517E+02 -.705E+02   -.146E+02 -.104E+02 0.108E+02   -.135E-03 0.176E-03 -.326E-03
   -.892E+02 0.391E+01 0.447E+03   0.111E+03 -.564E+01 -.447E+03   -.219E+02 0.171E+01 -.170E+00   -.537E-05 0.532E-04 0.673E-03
   -.629E+02 0.770E+02 -.700E+03   0.833E+02 -.846E+02 0.717E+03   -.204E+02 0.756E+01 -.168E+02   -.202E-04 -.198E-03 0.446E-03
   0.992E+01 0.949E+02 0.694E+03   -.121E+02 -.118E+03 -.696E+03   0.223E+01 0.232E+02 0.249E+01   -.472E-04 0.283E-03 0.580E-03
   0.487E+02 0.304E+02 -.144E+03   -.608E+02 -.338E+02 0.127E+03   0.122E+02 0.333E+01 0.173E+02   0.106E-03 0.467E-04 -.451E-03
   0.183E+02 -.985E+02 0.648E+03   -.200E+02 0.120E+03 -.644E+03   0.163E+01 -.211E+02 -.374E+01   -.169E-03 0.119E-03 0.466E-03
   0.569E+02 0.201E+02 -.404E+03   -.686E+02 -.203E+02 0.420E+03   0.117E+02 0.230E+00 -.162E+02   -.839E-04 0.730E-04 -.362E-03
   -.356E+02 0.764E+02 0.131E+03   0.450E+02 -.955E+02 -.118E+03   -.933E+01 0.191E+02 -.132E+02   0.268E-04 0.107E-03 -.157E-03
   -.413E+02 -.395E+02 0.346E+03   0.521E+02 0.500E+02 -.362E+03   -.109E+02 -.104E+02 0.159E+02   -.223E-04 0.416E-04 0.236E-03
   -.104E+03 -.618E+02 -.956E+03   0.114E+03 0.694E+02 0.980E+03   -.103E+02 -.762E+01 -.247E+02   0.103E-03 0.253E-03 0.145E-02
   0.683E+02 -.481E+02 0.909E+03   -.897E+02 0.415E+02 -.934E+03   0.214E+02 0.665E+01 0.249E+02   0.884E-04 -.237E-03 -.118E-03
   0.530E+02 -.165E+02 -.116E+03   -.661E+02 0.303E+02 0.130E+03   0.132E+02 -.138E+02 -.144E+02   0.239E-03 -.234E-03 -.662E-03
   0.599E+02 0.410E+02 0.545E+03   -.762E+02 -.518E+02 -.557E+03   0.162E+02 0.108E+02 0.122E+02   0.860E-04 -.840E-04 0.707E-03
   -.220E+02 0.110E+03 -.352E+03   0.119E+02 -.124E+03 0.333E+03   0.101E+02 0.142E+02 0.187E+02   0.233E-03 -.317E-03 -.181E-03
   -.579E+02 0.822E+02 0.857E+03   0.545E+02 -.111E+03 -.840E+03   0.332E+01 0.289E+02 -.166E+02   0.299E-03 -.162E-03 -.279E-03
   -.789E+02 -.455E+02 0.118E+03   0.969E+02 0.570E+02 -.131E+03   -.180E+02 -.115E+02 0.136E+02   0.482E-04 -.147E-03 -.576E-03
   -.328E+02 0.437E+02 0.345E+03   0.399E+02 -.561E+02 -.329E+03   -.715E+01 0.123E+02 -.156E+02   0.215E-05 -.124E-03 0.456E-03
   -.844E+02 -.104E+03 -.495E+03   0.947E+02 0.127E+03 0.489E+03   -.103E+02 -.235E+02 0.609E+01   -.141E-03 -.234E-04 0.331E-03
   0.895E-01 0.701E+02 0.697E+03   0.338E+00 -.869E+02 -.700E+03   -.381E+00 0.167E+02 0.369E+01   0.804E-04 -.112E-03 0.559E-03
   0.727E+01 0.634E+02 -.127E+03   -.117E+02 -.798E+02 0.113E+03   0.551E+01 0.161E+02 0.124E+02   -.232E-03 -.194E-03 -.384E-03
   0.542E+01 -.822E+02 0.643E+03   -.824E+01 0.102E+03 -.638E+03   0.278E+01 -.197E+02 -.487E+01   0.322E-04 -.189E-03 0.661E-03
   -.881E+01 -.143E+03 -.316E+03   0.122E+01 0.165E+03 0.330E+03   0.758E+01 -.211E+02 -.136E+02   0.239E-03 0.451E-04 -.522E-03
   -.313E+02 0.592E+02 0.147E+03   0.365E+02 -.743E+02 -.136E+03   -.527E+01 0.152E+02 -.118E+02   -.240E-04 -.385E-04 -.273E-04
   0.143E+02 0.212E+03 -.909E+03   -.203E+02 -.236E+03 0.925E+03   0.592E+01 0.245E+02 -.154E+02   -.157E-03 -.364E-03 0.750E-03
   -.145E+02 -.615E+02 0.291E+03   0.179E+02 0.778E+02 -.300E+03   -.332E+01 -.163E+02 0.908E+01   0.733E-04 -.128E-03 0.950E-04
   0.754E+02 0.113E+03 -.101E+04   -.886E+02 -.115E+03 0.103E+04   0.132E+02 0.181E+01 -.299E+02   0.102E-03 -.422E-03 0.134E-02
   0.703E+02 -.467E+02 0.905E+03   -.925E+02 0.408E+02 -.929E+03   0.222E+02 0.588E+01 0.240E+02   -.231E-04 -.374E-03 0.159E-03
   0.470E+02 -.595E+02 -.109E+03   -.581E+02 0.716E+02 0.124E+03   0.109E+02 -.121E+02 -.154E+02   0.212E-03 0.220E-03 -.701E-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   0.600E-04 0.792E-04 0.790E-03
   -.361E+02 0.174E+01 -.496E+03   0.407E+02 -.167E+02 0.485E+03   -.460E+01 0.150E+02 0.108E+02   -.155E-03 0.313E-03 0.424E-03
   -.555E+02 0.822E+02 0.857E+03   0.511E+02 -.111E+03 -.840E+03   0.441E+01 0.289E+02 -.165E+02   0.179E-03 0.385E-03 -.333E-03
   -.601E+02 -.363E+02 0.812E+02   0.751E+02 0.483E+02 -.943E+02   -.151E+02 -.119E+02 0.130E+02   -.995E-05 0.141E-03 -.263E-03
   -.509E+02 0.348E+02 0.359E+03   0.615E+02 -.466E+02 -.346E+03   -.106E+02 0.118E+02 -.133E+02   0.325E-04 0.127E-03 0.507E-03
   -.106E+03 0.594E+02 -.651E+03   0.124E+03 -.674E+02 0.659E+03   -.180E+02 0.800E+01 -.765E+01   -.112E-03 -.237E-03 0.479E-04
   0.459E+01 0.491E+02 0.702E+03   -.465E+01 -.641E+02 -.706E+03   0.117E+00 0.150E+02 0.390E+01   0.943E-04 0.335E-03 0.453E-03
   0.432E+02 0.620E+02 -.177E+03   -.568E+02 -.767E+02 0.161E+03   0.130E+02 0.152E+02 0.172E+02   -.178E-04 0.234E-03 -.544E-03
   0.110E+01 -.922E+02 0.656E+03   -.327E+01 0.113E+03 -.652E+03   0.213E+01 -.205E+02 -.387E+01   0.638E-04 0.145E-03 0.527E-03
   0.258E+02 0.181E+02 -.389E+03   -.362E+02 -.119E+02 0.402E+03   0.105E+02 -.621E+01 -.123E+02   0.111E-03 -.397E-04 -.332E-03
   -.362E+02 0.226E+02 0.128E+03   0.459E+02 -.300E+02 -.114E+03   -.978E+01 0.743E+01 -.144E+02   -.806E-04 0.105E-03 -.397E-04
   0.358E+02 -.847E+02 -.611E+03   -.445E+02 0.814E+02 0.586E+03   0.875E+01 0.326E+01 0.248E+02   0.557E-04 0.555E-03 0.123E-02
   -.230E+02 -.529E+02 0.302E+03   0.286E+02 0.659E+02 -.314E+03   -.562E+01 -.131E+02 0.114E+02   0.572E-04 0.894E-04 0.253E-03
   0.940E+02 -.142E+03 -.857E+03   -.105E+03 0.155E+03 0.874E+03   0.112E+02 -.130E+02 -.169E+02   -.185E-03 0.560E-03 0.163E-02
   0.103E+01 0.101E+03 -.962E+03   0.306E+01 -.107E+03 0.982E+03   -.402E+01 0.580E+01 -.203E+02   -.151E-03 0.101E-03 0.155E-02
   0.640E+01 0.134E+02 -.479E+03   -.288E+02 0.718E+01 0.471E+03   0.224E+02 -.207E+02 0.792E+01   0.160E-03 -.270E-03 0.379E-03
   -.750E+02 -.163E+03 -.949E+03   0.999E+02 0.155E+03 0.977E+03   -.250E+02 0.829E+01 -.279E+02   -.355E-03 -.349E-03 0.822E-03
   -.928E+02 0.890E+01 -.925E+03   0.115E+03 0.220E+02 0.935E+03   -.222E+02 -.310E+02 -.958E+01   -.505E-04 0.256E-03 0.174E-02
   0.967E+02 -.159E+03 -.736E+03   -.108E+03 0.187E+03 0.713E+03   0.111E+02 -.276E+02 0.224E+02   0.151E-03 0.310E-03 0.136E-02
   -.455E+02 -.162E+02 -.930E+03   0.197E+02 0.205E+02 0.957E+03   0.257E+02 -.411E+01 -.264E+02   -.222E-03 0.243E-03 0.150E-02
   0.133E+03 -.100E+03 -.724E+03   -.167E+03 0.111E+03 0.754E+03   0.334E+02 -.110E+02 -.310E+02   -.642E-03 0.230E-03 0.118E-02
   -.121E+02 -.496E+02 0.134E+03   0.142E+02 0.565E+02 -.133E+03   -.212E+01 -.686E+01 -.533E+00   -.164E-04 -.648E-04 -.451E-04
   -.436E+02 -.177E+02 0.210E+03   0.474E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.708E+01   -.250E-07 -.236E-04 -.133E-03
   -.196E+02 -.466E+02 0.140E+03   0.227E+02 0.532E+02 -.140E+03   -.307E+01 -.656E+01 0.131E+00   0.574E-05 -.263E-04 -.223E-04
   -.430E+02 -.137E+02 0.210E+03   0.467E+02 0.156E+02 -.217E+03   -.373E+01 -.196E+01 0.721E+01   0.206E-04 0.613E-04 -.213E-03
   -.144E+02 -.493E+02 0.135E+03   0.167E+02 0.560E+02 -.135E+03   -.229E+01 -.675E+01 -.475E+00   0.110E-04 -.381E-04 -.260E-04
   -.410E+02 -.153E+02 0.212E+03   0.443E+02 0.174E+02 -.219E+03   -.327E+01 -.211E+01 0.739E+01   0.140E-04 -.492E-04 -.610E-04
   -.170E+02 -.484E+02 0.136E+03   0.196E+02 0.551E+02 -.136E+03   -.259E+01 -.670E+01 -.325E+00   -.155E-04 -.166E-04 -.616E-06
   -.419E+02 -.148E+02 0.212E+03   0.453E+02 0.167E+02 -.219E+03   -.338E+01 -.199E+01 0.737E+01   0.157E-04 0.689E-04 -.136E-03
   -.343E+02 0.370E+02 -.270E+02   0.401E+02 -.398E+02 0.227E+02   -.583E+01 0.277E+01 0.432E+01   0.311E-04 -.546E-04 -.236E-04
   0.444E+02 0.550E+02 -.979E+02   -.502E+02 -.596E+02 0.947E+02   0.582E+01 0.467E+01 0.319E+01   -.159E-04 -.100E-03 0.361E-04
   0.450E+02 -.779E+02 -.147E+03   -.498E+02 0.847E+02 0.146E+03   0.477E+01 -.682E+01 0.397E+00   -.108E-03 -.316E-04 0.144E-03
   -.240E+02 0.752E+02 -.164E+03   0.263E+02 -.830E+02 0.164E+03   -.234E+01 0.779E+01 -.554E+00   0.466E-04 0.920E-05 0.268E-03
   0.343E+02 0.263E+01 -.199E+03   -.387E+02 -.574E+01 0.205E+03   0.441E+01 0.313E+01 -.627E+01   0.109E-04 0.295E-04 0.327E-03
   -.916E+02 -.127E+01 -.160E+03   0.998E+02 0.151E+01 0.161E+03   -.822E+01 -.172E+00 -.108E+01   -.620E-04 0.486E-04 0.187E-03
   -.588E+02 0.846E+01 -.137E+03   0.667E+02 -.111E+02 0.139E+03   -.775E+01 0.265E+01 -.139E+01   -.148E-03 0.455E-04 0.146E-03
   0.272E+02 -.287E+02 -.687E+02   -.280E+02 0.290E+02 0.621E+02   0.592E+00 -.209E+00 0.756E+01   -.840E-04 0.592E-04 0.311E-03
 -----------------------------------------------------------------------------------------------
   -.137E+03 -.344E+02 0.984E+02   -.817E-13 0.227E-12 -.151E-11   0.137E+03 0.345E+02 -.984E+02   -.533E-03 0.100E-02 0.232E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.24038      1.25116      9.04017         0.038284      0.107837      0.015696
      3.63426      1.19171      7.19257        -0.078939     -0.055186     -0.098729
      2.92437      0.84874     14.24243         0.001145      0.017359     -0.012057
      0.97123      3.85722      3.50329        -0.011010     -0.026973     -0.042134
      0.90298      3.70573     10.83359        -0.111301      0.521265     -0.651464
      3.41744      3.59745      5.35298        -0.004619      0.012925     -0.097598
      3.35324      3.36159     12.55977         0.053767      0.013026     -0.017939
      1.24822      6.13428      8.94548        -0.103517     -0.186468      0.225754
      3.69168      6.06675      7.18110        -0.042529      0.004410      0.024812
      3.27957      5.74806     14.50367         0.049287     -0.069213     -0.043720
      1.09875      8.71490      3.43082        -0.001662     -0.012921     -0.056821
      0.85291      8.51974     10.85694         0.480195     -0.374026     -0.030466
      3.49687      8.47842      5.34982        -0.014902     -0.037205     -0.101916
      3.37797      8.15214     12.63671        -0.030895      0.018865     -0.030233
      6.08082      1.67149      9.05690         0.022619     -0.044486     -0.241648
      8.46497      0.94761      7.21716         0.066779     -0.031993     -0.136415
      7.93260      1.19794     14.45530        -0.023108      0.003872     -0.009310
      5.80672      3.57953      3.47663         0.042887     -0.014509     -0.030024
      5.83939      4.12208     10.79654        -0.259498      0.865946     -0.190958
      8.24510      3.37049      5.37307         0.017764      0.064292     -0.101012
      8.17007      3.45273     12.55765         0.020504     -0.011222     -0.021686
      6.15272      6.59847      9.01979        -0.058435     -0.092709      0.092288
      8.52731      5.87548      7.14392         0.070147      0.016349      0.007673
      8.00748      6.38294     15.21321         0.062092     -0.019872     -0.058355
      5.87792      8.45681      3.45466         0.041387     -0.007469     -0.019646
      5.74215      8.99612     10.84903         0.400180     -0.657338      0.597898
      8.34349      8.26946      5.30158        -0.000389      0.008960     -0.124468
      8.20489      8.35495     12.75670        -0.006124     -0.016540     -0.023553
      9.41996      3.77238     15.24922         0.038899     -0.017915     -0.014752
      5.28034      2.07267     15.17563         0.011469     -0.052486     -0.057705
      5.60579      4.95319     16.23518        -0.007086      0.016299     -0.128702
      0.68906      0.15158      2.41805        -0.010839     -0.018520      0.026135
      0.78567      0.28331     10.26951        -0.079965     -0.053376      0.065927
      2.92915      2.34931      6.28508         0.005799      0.001658      0.044923
      2.90946      1.80697     12.91447        -0.041173      0.032395     -0.007225
      1.49618      2.62137      2.51760         0.004189      0.040051      0.016972
      1.51343      2.69829      9.71899        -0.029217     -0.179332     -0.072911
      4.06631      4.77389      6.27283         0.022680     -0.068181     -0.002331
      3.49214      4.24836     13.92858         0.054341     -0.008229      0.070151
      4.52441      3.01355      4.30959         0.028916     -0.022587      0.020695
      4.36128      3.65678     11.25752        -0.484489     -0.671881      1.172051
      2.16173      4.24702      4.55125        -0.035888      0.019892      0.027733
      1.92867      3.96738     12.02533         0.014901      0.018188      0.017651
      2.59657      0.68791      8.34404         0.014119     -0.005742      0.000340
      1.44708      0.68940     14.90761        -0.001074     -0.000573      0.025479
      0.12807      1.41329      7.87155        -0.025842      0.021818     -0.003162
      8.72151      2.26324     15.43746         0.001237     -0.019065      0.016671
      0.48642      5.07362      2.56712        -0.004827     -0.018695      0.030728
      0.68239      5.13945     10.10047        -0.285271      0.158564     -0.466217
      2.99592      7.23511      6.28094        -0.012930      0.046694     -0.000763
      3.77606      6.71185     13.27015        -0.036171     -0.026071      0.028172
      1.60715      7.43449      2.49554         0.003014      0.005039      0.028267
      1.39514      7.58721      9.65202        -0.063382      0.126982     -0.049064
      4.10124      9.67208      6.28252         0.020725     -0.019969      0.034219
      3.65189      9.20294     13.84362        -0.003656     -0.019884      0.005639
      4.63566      7.89038      4.34491         0.010391      0.003803      0.039878
      4.27747      8.48321     11.32740         0.207839     -0.045427     -0.066101
      2.26703      9.11407      4.49902        -0.012759      0.025350      0.041632
      1.82451      8.34789     12.16383         0.013941      0.041567      0.026259
      2.69151      5.62938      8.39388         0.066579      0.017603     -0.065418
      0.27148      6.26216      7.65740        -0.016685      0.058466     -0.078951
      9.02028      5.23865     15.92252        -0.052302      0.011278      0.028270
      5.42859      9.62889      2.44543         0.011782     -0.013819      0.018875
      5.59987      0.78541     10.34024         0.072639     -0.061970      0.260824
      7.95691      1.90265      6.00586        -0.025791      0.018404      0.051280
      7.65269      1.97049     13.03537         0.005249      0.038535      0.004742
      6.33020      2.31104      2.53359        -0.014522      0.026028      0.014149
      6.41125      3.16724      9.60722         0.086645     -0.050279      0.210950
      8.55761      4.33848      6.64003        -0.013640     -0.086961     -0.025796
      9.00936      4.18103     13.72318         0.021429      0.001782     -0.025111
      9.49345      3.21236      4.35201         0.045836     -0.033404      0.010979
      9.21417      3.18482     11.40914         1.073295     -0.316182     -1.721324
      6.97112      3.95283      4.55476        -0.038613      0.012618      0.022858
      6.87506      4.25133     12.05123        -0.003132     -0.009308     -0.013491
      7.38561      0.95345      8.42688        -0.094857      0.026869      0.093200
      6.50443      0.94102     15.23409        -0.017179      0.012629     -0.019446
      4.94423      1.81539      7.91366         0.082807      0.016473      0.100265
      3.81751      1.44973     15.48982        -0.002062      0.049270     -0.016746
      5.39188      4.76836      2.47371        -0.006408     -0.005754     -0.001775
      5.71996      5.64559     10.25988        -0.200051      0.061204     -0.333743
      8.04192      6.78240      5.88734        -0.034128      0.038205      0.011356
      8.23688      7.01348     13.70249         0.021004     -0.007186     -0.023426
      6.37031      7.17392      2.51569         0.011870      0.021259      0.020037
      6.31022      8.09821      9.62411        -0.007401      0.137037     -0.028764
      8.65981      9.20799      6.59356         0.012182     -0.016731      0.032707
      8.64290      9.54912     13.90859         0.057060     -0.016564     -0.019681
      9.59077      8.13619      4.28109         0.057874     -0.027456      0.028166
      9.11864      8.07752     11.38299        -0.633121      0.541320      1.545055
      7.07350      8.86620      4.48648        -0.048191      0.039500      0.008373
      6.75240      8.83393     12.16484         0.001684     -0.005629     -0.011876
      7.55532      6.06459      8.42570        -0.028398     -0.005231      0.006900
      6.60155      5.56496     15.09935         0.056678      0.022001     -0.195521
      5.06044      6.64361      7.82687         0.016137      0.024477     -0.034616
      4.18322      5.70598     15.90012         0.036179      0.011030      0.049711
      5.54112      3.32481     16.15966         0.061624     -0.080232     -0.094594
      5.25167      2.54822     13.59268        -0.011952     -0.077998     -0.032230
      8.06341      7.55387     16.35555        -0.051871     -0.089308     -0.004342
      1.20109      3.55849     15.75430         0.019036     -0.018524      0.003056
      1.79887      6.32590     14.86155         0.046611     -0.047313      0.011157
      6.18485      5.25145     17.74029        -0.057061      0.164813      0.024641
      3.90413      6.39702     18.61538        -0.380024      0.251127     -0.606612
      0.99677      1.09538      2.51430         0.003701     -0.015229     -0.014940
      1.93781      2.90544      1.70088         0.007923     -0.015236     -0.007728
      0.92650      5.96792      2.56807         0.010630      0.011004     -0.013294
      2.03831      7.68318      1.66149         0.000902     -0.016851      0.000761
      5.76374      0.82128      2.53251         0.003482     -0.014658     -0.029394
      6.70644      2.57656      1.67841         0.000051     -0.011645      0.000379
      5.76637      5.69054      2.53888         0.013585      0.017849     -0.013203
      6.75992      7.42664      1.66255         0.003854     -0.020123      0.001900
      6.00209      2.18763     13.06692        -0.034146      0.006339     -0.023368
      0.75946      0.12678     14.49958         0.002940     -0.009528     -0.009166
      7.49827      8.33955     16.27795        -0.023739     -0.022997     -0.042463
      1.46076      2.61588     15.80674         0.028936     -0.006812      0.007208
      1.29966      5.93980     15.60310         0.064886      0.014321      0.112332
      7.15268      5.26459     17.83488        -0.006877      0.073355      0.032106
      4.81551      6.08690     18.75603         0.081280     -0.015946      0.148279
      3.85838      6.41379     17.62074        -0.222223      0.086739      0.951950
 -----------------------------------------------------------------------------------
    total drift:                                0.033560      0.066868      0.008659


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -846.9384636358 eV

  energy  without entropy=     -846.9500595033  energy(sigma->0) =     -846.94232892
 


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




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



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   0.987   0.504   2.123
    4        0.627   0.982   0.503   2.113
    5        0.625   0.998   0.531   2.154
    6        0.619   0.975   0.509   2.103
    7        0.604   0.926   0.473   2.003
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.622   0.965   0.489   2.075
   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   0.982   0.513   2.118
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.621   0.953   0.478   2.051
   18        0.629   0.982   0.501   2.112
   19        0.622   0.986   0.518   2.125
   20        0.617   0.981   0.519   2.118
   21        0.636   1.031   0.556   2.224
   22        0.619   0.988   0.526   2.134
   23        0.621   0.989   0.524   2.133
   24        0.619   0.945   0.469   2.032
   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   0.902   0.441   1.945
   29        0.625   0.960   0.477   2.062
   30        0.629   0.979   0.495   2.103
   31        0.625   0.973   0.494   2.093
   32        1.239   2.972   0.009   4.220
   33        1.232   2.999   0.005   4.236
   34        1.235   2.987   0.006   4.228
   35        1.236   2.978   0.006   4.221
   36        1.238   2.973   0.010   4.220
   37        1.234   2.999   0.006   4.239
   38        1.233   2.996   0.005   4.234
   39        1.235   3.003   0.006   4.243
   40        1.235   2.990   0.006   4.230
   41        1.234   2.978   0.005   4.217
   42        1.234   2.991   0.005   4.230
   43        1.238   3.007   0.006   4.251
   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   2.961   0.006   4.202
   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   2.986   0.006   4.227
   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   2.991   0.007   4.239
   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        1.232   2.990   0.005   4.228
   60        1.236   2.989   0.006   4.231
   61        1.233   3.001   0.005   4.239
   62        1.242   2.948   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   2.993   0.007   4.242
   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   2.997   0.007   4.245
   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        1.238   2.997   0.006   4.240
   75        1.232   3.005   0.005   4.242
   76        1.241   2.954   0.007   4.202
   77        1.231   3.005   0.005   4.241
   78        1.244   2.969   0.008   4.221
   79        1.239   2.972   0.009   4.220
   80        1.234   3.001   0.005   4.241
   81        1.235   2.994   0.006   4.235
   82        1.230   2.977   0.005   4.211
   83        1.238   2.973   0.010   4.220
   84        1.234   2.998   0.006   4.237
   85        1.232   2.999   0.005   4.236
   86        1.233   2.951   0.005   4.190
   87        1.229   3.009   0.004   4.242
   88        1.239   2.961   0.006   4.205
   89        1.233   2.995   0.005   4.233
   90        1.229   2.978   0.004   4.211
   91        1.231   3.008   0.005   4.244
   92        1.240   2.987   0.007   4.233
   93        1.231   3.007   0.005   4.242
   94        1.236   2.972   0.006   4.214
   95        1.234   2.995   0.005   4.234
   96        1.244   2.985   0.010   4.239
   97        1.243   2.957   0.011   4.210
   98        1.245   2.959   0.011   4.215
   99        1.242   2.963   0.010   4.216
  100        1.240   2.968   0.010   4.219
  101        1.250   2.930   0.015   4.195
  102        0.138   0.006   0.000   0.145
  103        0.153   0.006   0.000   0.159
  104        0.138   0.006   0.000   0.145
  105        0.152   0.006   0.000   0.159
  106        0.138   0.006   0.000   0.145
  107        0.153   0.006   0.000   0.159
  108        0.138   0.006   0.000   0.145
  109        0.153   0.006   0.000   0.159
  110        0.146   0.006   0.000   0.153
  111        0.147   0.006   0.000   0.154
  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   0.156
  115        0.151   0.006   0.000   0.157
  116        0.156   0.006   0.000   0.162
  117        0.150   0.005   0.000   0.156
--------------------------------------------------
tot         108.13  239.35   16.13  363.61
 

 total amount of memory used by VASP MPI-rank0   426151. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12085. 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):     1088.740
                            User time (sec):      903.830
                          System time (sec):      184.909
                         Elapsed time (sec):     1089.225
  
                   Maximum memory used (kb):      946324.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       307468
                          Major page faults:            0
                 Voluntary context switches:        22914