iterations/neb0_image03_iter78_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)

Status: running
 vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex                        
  
 MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
 com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
 6685
 
 This VASP executable licensed from Materials Design, Inc.
 
 executed on                        Lin64 date 2025.07.02  02:53:09
 running on    3 total cores
 distrk:  each k-point on    3 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    3 groups


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


 INCAR:
   SYSTEM = No title
   PREC = Normal
   ENCUT = 400.000
   IBRION = -1
   NSW = 0
   ISIF = 2
   NELMIN = 2
   EDIFF = 1.0e-05
   EDIFFG = -0.02
   VOSKOWN = 1
   NBLOCK = 1
   NWRITE = 1
   NELM = 200
   ALGO = Normal (blocked Davidson)
   ISPIN = 1
   INIWAV = 1
   ISTART = 0
   ICHARG = 2
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   ADDGRID = .FALSE.
   ISMEAR = 1
   SIGMA = 0.2
   LREAL = Auto
   LSCALAPACK = .FALSE.
   RWIGS = 1.11 0.73 0.32
   NPAR = 3

 POTCAR:    PAW_PBE Si 05Jan2001                  
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE Si 05Jan2001                  
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE O 08Apr2002                   
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE H 15Jun2001                   
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 19.84
 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry 
 Optimized for a Real-space Cutoff    1.23 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      7    10.119   159.560    0.56E-04    0.22E-03    0.45E-07
   0      7    10.119   115.863    0.56E-04    0.21E-03    0.45E-07
   1      7    10.119    88.339    0.34E-03    0.49E-03    0.11E-06
   1      7    10.119    48.592    0.33E-03    0.48E-03    0.11E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 24.76
 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry 
 Optimized for a Real-space Cutoff    1.38 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    10.150    20.381    0.22E-03    0.32E-03    0.29E-06
   0      8    10.150    15.268    0.23E-03    0.35E-03    0.30E-06
   1      8    10.150     5.964    0.46E-03    0.53E-03    0.21E-06
   1      8    10.150     5.382    0.38E-03    0.45E-03    0.19E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 34.20
 optimisation between [QCUT,QGAM] = [  9.92, 20.18] = [ 27.55,114.04] Ry 
 Optimized for a Real-space Cutoff    1.26 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8     9.919    19.460    0.50E-03    0.23E-03    0.29E-06
   0      8     9.919    12.209    0.48E-03    0.23E-03    0.28E-06
   1      7     9.919     4.655    0.17E-03    0.75E-03    0.30E-06
  PAW_PBE Si 05Jan2001                  :
 energy of atom  1       EATOM= -103.0669
 kinetic energy error for atom=    0.0012 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.1156 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0098 (will be added to EATOM!!)
 
 
 POSCAR: No title
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.127  0.128  0.386-  46 1.62  37 1.62  44 1.63  33 1.63
   2  0.373  0.122  0.307-  77 1.62  54 1.63  44 1.63  34 1.63
   3  0.299  0.087  0.608-  55 1.62  45 1.63  35 1.64  78 1.65
   4  0.100  0.396  0.150-  48 1.61  71 1.62  42 1.63  36 1.67
   5  0.093  0.380  0.462-  43 1.60  37 1.62  49 1.63  72 1.63
   6  0.351  0.369  0.228-  42 1.63  38 1.63  40 1.63  34 1.63
   7  0.344  0.345  0.536-  39 1.64  43 1.64  35 1.66  41 1.67
   8  0.128  0.630  0.382-  61 1.62  53 1.62  60 1.63  49 1.63
   9  0.379  0.623  0.307-  93 1.62  38 1.62  50 1.63  60 1.63
  10  0.338  0.590  0.619-  39 1.62  99 1.63  51 1.64  94 1.66
  11  0.113  0.894  0.146-  32 1.61  87 1.62  58 1.63  52 1.67
  12  0.088  0.874  0.463-  53 1.62  33 1.62  88 1.63  59 1.64
  13  0.359  0.870  0.228-  58 1.62  56 1.63  54 1.63  50 1.63
  14  0.346  0.836  0.539-  51 1.62  57 1.62  55 1.62  59 1.64
  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  0.839  0.355  0.536-  72 1.57  74 1.60  70 1.61  66 1.64
  22  0.631  0.677  0.385-  91 1.61  93 1.62  80 1.62  84 1.62
  23  0.875  0.603  0.305-  69 1.62  91 1.62  61 1.62  81 1.62
  24  0.823  0.654  0.649-  92 1.64  97 1.64  82 1.65  62 1.68
  25  0.603  0.868  0.147-  63 1.61  56 1.63  89 1.63  83 1.66
  26  0.589  0.923  0.463-  84 1.62  64 1.62  57 1.62  90 1.67
  27  0.856  0.849  0.226-  87 1.62  89 1.62  81 1.63  85 1.63
  28  0.842  0.858  0.544-  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 1.68
  30  0.542  0.212  0.647-  95 1.62  78 1.62  96 1.65  76 1.67
  31  0.576  0.509  0.692-  92 1.63  95 1.64 100 1.64  94 1.64
  32  0.071  0.016  0.103- 102 1.00  11 1.61
  33  0.081  0.029  0.438-  12 1.62   1 1.63
  34  0.301  0.241  0.268-   2 1.63   6 1.63
  35  0.297  0.186  0.551-   3 1.64   7 1.66
  36  0.154  0.269  0.107- 103 0.97   4 1.67
  37  0.155  0.277  0.415-   1 1.62   5 1.62
  38  0.417  0.490  0.268-   9 1.62   6 1.63
  39  0.359  0.436  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 1.60   7 1.64
  44  0.266  0.071  0.356-   1 1.63   2 1.63
  45  0.148  0.070  0.636- 111 0.98   3 1.63
  46  0.013  0.145  0.336-  16 1.62   1 1.62
  47  0.895  0.232  0.659-  17 1.65  29 1.68
  48  0.050  0.521  0.110- 104 1.00   4 1.61
  49  0.070  0.527  0.431-   5 1.63   8 1.63
  50  0.307  0.742  0.268-   9 1.63  13 1.63
  51  0.387  0.689  0.566-  14 1.62  10 1.64
  52  0.165  0.763  0.107- 105 0.97  11 1.67
  53  0.143  0.779  0.412-  12 1.62   8 1.62
  54  0.421  0.993  0.268-   2 1.63  13 1.63
  55  0.374  0.944  0.591-   3 1.62  14 1.62
  56  0.476  0.810  0.185-  13 1.63  25 1.63
  57  0.439  0.871  0.484-  14 1.62  26 1.62
  58  0.233  0.935  0.192-  13 1.62  11 1.63
  59  0.187  0.856  0.519-  14 1.64  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  0.537  0.680-  29 1.66  24 1.68
  63  0.557  0.988  0.104- 106 1.00  25 1.61
  64  0.575  0.081  0.441-  26 1.62  15 1.63
  65  0.817  0.195  0.256-  16 1.62  20 1.62
  66  0.785  0.203  0.557-  17 1.64  21 1.64
  67  0.650  0.237  0.108- 107 0.97  18 1.67
  68  0.658  0.325  0.410-  15 1.63  19 1.63
  69  0.878  0.445  0.283-  23 1.62  20 1.62
  70  0.926  0.429  0.586-  21 1.61  29 1.63
  71  0.974  0.330  0.186-  20 1.62   4 1.62
  72  0.946  0.327  0.487-  21 1.57   5 1.63
  73  0.715  0.406  0.194-  20 1.62  18 1.63
  74  0.706  0.436  0.514-  21 1.60  19 1.63
  75  0.758  0.098  0.360-  15 1.62  16 1.62
  76  0.667  0.096  0.650-  17 1.65  30 1.67
  77  0.507  0.186  0.338-  15 1.62   2 1.62
  78  0.391  0.150  0.661-  30 1.62   3 1.65
  79  0.553  0.489  0.106- 108 1.00  18 1.61
  80  0.587  0.579  0.438-  19 1.62  22 1.62
  81  0.825  0.696  0.251-  23 1.62  27 1.63
  82  0.847  0.720  0.585-  28 1.64  24 1.65
  83  0.654  0.736  0.107- 109 0.97  25 1.66
  84  0.648  0.831  0.411-  26 1.62  22 1.62
  85  0.889  0.945  0.281-  16 1.62  27 1.63
  86  0.887  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  0.906  0.519-  28 1.64  26 1.67
  91  0.775  0.622  0.360-  22 1.61  23 1.62
  92  0.679  0.570  0.643-  31 1.63  24 1.64
  93  0.519  0.682  0.334-  22 1.62   9 1.62
  94  0.430  0.586  0.678-  31 1.64  10 1.66
  95  0.571  0.341  0.689-  30 1.62  31 1.64
  96  0.538  0.259  0.580- 110 0.98  30 1.65
  97  0.826  0.774  0.698- 112 0.97  24 1.64
  98  0.124  0.365  0.672- 113 0.98  29 1.62
  99  0.186  0.649  0.635- 114 0.97  10 1.63
 100  0.633  0.546  0.756- 115 0.97  31 1.64
 101  0.399  0.652  0.797- 116 0.97 117 0.99
 102  0.102  0.112  0.107-  32 1.00
 103  0.199  0.298  0.073-  36 0.97
 104  0.095  0.612  0.110-  48 1.00
 105  0.209  0.788  0.071-  52 0.97
 106  0.591  0.084  0.108-  63 1.00
 107  0.688  0.264  0.072-  67 0.97
 108  0.592  0.584  0.108-  79 1.00
 109  0.694  0.762  0.071-  83 0.97
 110  0.616  0.224  0.557-  96 0.98
 111  0.077  0.013  0.619-  45 0.98
 112  0.770  0.855  0.695-  97 0.97
 113  0.150  0.268  0.675-  98 0.98
 114  0.138  0.610  0.668-  99 0.97
 115  0.732  0.544  0.760- 100 0.97
 116  0.495  0.628  0.802- 101 0.97
 117  0.393  0.658  0.755- 101 0.99
 
  LATTYP: Found a simple tetragonal cell.
 ALAT       =     9.7443200000
 C/A-ratio  =     2.4042395980
  
  Lattice vectors:
  
 A1 = (   9.7443200000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   9.7443200000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  23.4276800000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

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


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


The constrained configuration has the point symmetry C_1 .


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


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

                                     Primitive cell                                     

  volume of cell :    2224.4997

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

  length of vectors
     9.744320000  9.744320000 23.427680000     0.102623888  0.102623888  0.042684551

  position of ions in fractional coordinates (direct lattice)
     0.127292260  0.128399010  0.385875680
     0.372961410  0.122297560  0.307011420
     0.299484140  0.087256040  0.607699620
     0.099671470  0.395842480  0.149536170
     0.092667310  0.380296580  0.462427070
     0.350710730  0.369184480  0.228489360
     0.344431960  0.344959910  0.536065700
     0.128097570  0.629523470  0.381833810
     0.378854250  0.622593460  0.306521930
     0.337559440  0.589638770  0.618989370
     0.112758130  0.894357160  0.146443180
     0.087529420  0.874328690  0.463423810
     0.358862160  0.870088210  0.228354700
     0.346497110  0.836352240  0.539299600
     0.624037550  0.171534420  0.386589610
     0.868708390  0.097247340  0.308061050
     0.814144860  0.123163360  0.617023460
     0.595908050  0.367344790  0.148398230
     0.599261110  0.423024210  0.460845430
     0.846143760  0.345892770  0.229347060
     0.838737470  0.354807050  0.536032320
     0.631416250  0.677160250  0.385005610
     0.875105840  0.602964120  0.304935110
     0.822890920  0.654245810  0.648819270
     0.603214640  0.867870400  0.147460620
     0.589281300  0.923216420  0.463085900
     0.856241350  0.848644390  0.226295450
     0.842186220  0.857789580  0.544401480
     0.967347890  0.387013800  0.650857660
     0.541763080  0.212214480  0.647301630
     0.576496330  0.508889940  0.691836370
     0.070714090  0.015555820  0.103213310
     0.080628660  0.029074540  0.438349610
     0.300600280  0.241095780  0.268275650
     0.297148040  0.185530600  0.550952850
     0.153543980  0.269015060  0.107462500
     0.155313720  0.276908670  0.414850650
     0.417300300  0.489915190  0.267753070
     0.358680690  0.435508290  0.594615430
     0.464312050  0.309261900  0.183952980
     0.447571270  0.375272510  0.480522270
     0.221845310  0.435845830  0.194267980
     0.198087530  0.407469580  0.513289620
     0.266469850  0.070596270  0.356161400
     0.147963960  0.070497150  0.636230410
     0.013143400  0.145037230  0.335993460
     0.894837070  0.232419600  0.659117230
     0.049918470  0.520674400  0.109576520
     0.070029880  0.527430350  0.431134110
     0.307453160  0.742494970  0.268099190
     0.387285150  0.688705240  0.566338030
     0.164932150  0.762956370  0.106521040
     0.143175140  0.778628660  0.411992180
     0.420884690  0.992586500  0.268166750
     0.374239590  0.944325950  0.590864170
     0.475729770  0.809741780  0.185460580
     0.438970980  0.870580210  0.483504980
     0.232650970  0.935321540  0.192038640
     0.186995340  0.856287850  0.519269780
     0.276213680  0.577709010  0.358288880
     0.027860030  0.642646800  0.326852800
     0.925704630  0.537072920  0.679893920
     0.557103240  0.988154500  0.104382000
     0.574680560  0.080601720  0.441368540
     0.816568610  0.195257670  0.256357540
     0.785359550  0.203055960  0.556611740
     0.649630210  0.237167430  0.108145120
     0.657947410  0.325034500  0.410079800
     0.878215430  0.445231650  0.283426820
     0.925524250  0.429291790  0.585674370
     0.974254540  0.329665280  0.185763600
     0.945593960  0.326838710  0.486993970
     0.715403500  0.405654950  0.194417700
     0.705615240  0.436293640  0.514361490
     0.757940430  0.097847130  0.359697430
     0.667386370  0.096270510  0.650102180
     0.507396410  0.186302410  0.337791170
     0.391127730  0.149823330  0.660911200
     0.553335650  0.489347550  0.105589290
     0.587004470  0.579372160  0.437938440
     0.825293320  0.696036310  0.251298590
     0.846956230  0.719929980  0.584575500
     0.653746100  0.736215110  0.107381270
     0.647579130  0.831070090  0.410800980
     0.888703810  0.944959390  0.281443250
     0.887442620  0.980250180  0.593621270
     0.984242290  0.834967410  0.182736220
     0.935789950  0.828946840  0.485877750
     0.725910400  0.909884240  0.191503380
     0.692934180  0.906428420  0.519195710
     0.775356140  0.622372230  0.359647080
     0.678706940  0.569635330  0.642633200
     0.519321740  0.681792840  0.334086530
     0.430072000  0.586190840  0.678386800
     0.570601440  0.341317320  0.688917050
     0.537591070  0.259476460  0.579518530
     0.826314130  0.773529190  0.698078850
     0.123919020  0.364985220  0.672292170
     0.186334870  0.648839650  0.635171360
     0.632988980  0.545704090  0.755929710
     0.398639980  0.652211280  0.796767390
     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
     0.615587000  0.224025220  0.557285770
     0.077286370  0.012772740  0.618814780
     0.769670970  0.855081760  0.694526030
     0.150488950  0.268270210  0.674640710
     0.137505340  0.609580110  0.667511650
     0.732037620  0.543781150  0.760269870
     0.494548140  0.628483350  0.801760090
     0.393424760  0.657643840  0.754709090

  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
   0.29948414  0.08725604  0.60769962
   0.09967147  0.39584248  0.14953617
   0.09266731  0.38029658  0.46242707
   0.35071073  0.36918448  0.22848936
   0.34443196  0.34495991  0.53606570
   0.12809757  0.62952347  0.38183381
   0.37885425  0.62259346  0.30652193
   0.33755944  0.58963877  0.61898937
   0.11275813  0.89435716  0.14644318
   0.08752942  0.87432869  0.46342381
   0.35886216  0.87008821  0.22835470
   0.34649711  0.83635224  0.53929960
   0.62403755  0.17153442  0.38658961
   0.86870839  0.09724734  0.30806105
   0.81414486  0.12316336  0.61702346
   0.59590805  0.36734479  0.14839823
   0.59926111  0.42302421  0.46084543
   0.84614376  0.34589277  0.22934706
   0.83873747  0.35480705  0.53603232
   0.63141625  0.67716025  0.38500561
   0.87510584  0.60296412  0.30493511
   0.82289092  0.65424581  0.64881927
   0.60321464  0.86787040  0.14746062
   0.58928130  0.92321642  0.46308590
   0.85624135  0.84864439  0.22629545
   0.84218622  0.85778958  0.54440148
   0.96734789  0.38701380  0.65085766
   0.54176308  0.21221448  0.64730163
   0.57649633  0.50888994  0.69183637
   0.07071409  0.01555582  0.10321331
   0.08062866  0.02907454  0.43834961
   0.30060028  0.24109578  0.26827565
   0.29714804  0.18553060  0.55095285
   0.15354398  0.26901506  0.10746250
   0.15531372  0.27690867  0.41485065
   0.41730030  0.48991519  0.26775307
   0.35868069  0.43550829  0.59461543
   0.46431205  0.30926190  0.18395298
   0.44757127  0.37527251  0.48052227
   0.22184531  0.43584583  0.19426798
   0.19808753  0.40746958  0.51328962
   0.26646985  0.07059627  0.35616140
   0.14796396  0.07049715  0.63623041
   0.01314340  0.14503723  0.33599346
   0.89483707  0.23241960  0.65911723
   0.04991847  0.52067440  0.10957652
   0.07002988  0.52743035  0.43113411
   0.30745316  0.74249497  0.26809919
   0.38728515  0.68870524  0.56633803
   0.16493215  0.76295637  0.10652104
   0.14317514  0.77862866  0.41199218
   0.42088469  0.99258650  0.26816675
   0.37423959  0.94432595  0.59086417
   0.47572977  0.80974178  0.18546058
   0.43897098  0.87058021  0.48350498
   0.23265097  0.93532154  0.19203864
   0.18699534  0.85628785  0.51926978
   0.27621368  0.57770901  0.35828888
   0.02786003  0.64264680  0.32685280
   0.92570463  0.53707292  0.67989392
   0.55710324  0.98815450  0.10438200
   0.57468056  0.08060172  0.44136854
   0.81656861  0.19525767  0.25635754
   0.78535955  0.20305596  0.55661174
   0.64963021  0.23716743  0.10814512
   0.65794741  0.32503450  0.41007980
   0.87821543  0.44523165  0.28342682
   0.92552425  0.42929179  0.58567437
   0.97425454  0.32966528  0.18576360
   0.94559396  0.32683871  0.48699397
   0.71540350  0.40565495  0.19441770
   0.70561524  0.43629364  0.51436149
   0.75794043  0.09784713  0.35969743
   0.66738637  0.09627051  0.65010218
   0.50739641  0.18630241  0.33779117
   0.39112773  0.14982333  0.66091120
   0.55333565  0.48934755  0.10558929
   0.58700447  0.57937216  0.43793844
   0.82529332  0.69603631  0.25129859
   0.84695623  0.71992998  0.58457550
   0.65374610  0.73621511  0.10738127
   0.64757913  0.83107009  0.41080098
   0.88870381  0.94495939  0.28144325
   0.88744262  0.98025018  0.59362127
   0.98424229  0.83496741  0.18273622
   0.93578995  0.82894684  0.48587775
   0.72591040  0.90988424  0.19150338
   0.69293418  0.90642842  0.51919571
   0.77535614  0.62237223  0.35964708
   0.67870694  0.56963533  0.64263320
   0.51932174  0.68179284  0.33408653
   0.43007200  0.58619084  0.67838680
   0.57060144  0.34131732  0.68891705
   0.53759107  0.25947646  0.57951853
   0.82631413  0.77352919  0.69807885
   0.12391902  0.36498522  0.67229217
   0.18633487  0.64883965  0.63517136
   0.63298898  0.54570409  0.75592971
   0.39863998  0.65221128  0.79676739
   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
   0.61558700  0.22402522  0.55728577
   0.07728637  0.01277274  0.61881478
   0.76967097  0.85508176  0.69452603
   0.15048895  0.26827021  0.67464071
   0.13750534  0.60958011  0.66751165
   0.73203762  0.54378115  0.76026987
   0.49454814  0.62848335  0.80176009
   0.39342476  0.65764384  0.75470909
 
 position of ions in cartesian coordinates  (Angst):
   1.24037651  1.25116104  9.04017195
   3.63425533  1.19170656  7.19256530
   2.91826930  0.85025078 14.23699223
   0.97123070  3.85721579  3.50328554
   0.90297992  3.70573157 10.83359342
   3.41743758  3.59745171  5.35297561
   3.35625524  3.36139975 12.55877568
   1.24822371  6.13427814  8.94548031
   3.69167705  6.06674990  7.18109769
   3.28928720  5.74562886 14.50148488
   1.09875130  8.71490236  3.43082396
   0.85291468  8.51973854 10.85694473
   3.49686772  8.47841795  5.34982084
   3.37637872  8.14968386 12.63453845
   6.08082158  1.67148628  9.05689767
   8.46497254  0.94760920  7.21715570
   7.93328804  1.20014319 14.45542817
   5.80671873  3.57952518  3.47662625
   5.83939202  4.12208327 10.79653926
   8.24509556  3.37048984  5.37306953
   8.17292630  3.45735343 12.55799366
   6.15272199  6.59846617  9.01978823
   8.52731134  5.87547533  7.14392218
   8.01851245  6.37518053 15.20033024
   5.87791648  8.45680690  3.45466022
   5.74214556  8.99611623 10.84902828
   8.34348971  8.26946250  5.30157739
   8.20653203  8.35857616 12.75406366
   9.42614739  3.77118631 15.24808498
   5.27911282  2.06788580 15.16477545
   5.61756472  4.95878642 16.20812109
   0.68906072  0.15158089  2.41804840
   0.78567146  0.28331162 10.26951439
   2.92914532  2.34931443  6.28507608
   2.89550559  1.80786954 12.90754706
   1.49618168  2.62136883  2.51759706
   1.51342659  2.69828669  9.71898828
   4.06630766  4.77389038  6.27283324
   3.49509942  4.24373214 13.93046002
   4.52440520  3.01354692  4.30959155
   4.36127768  3.65677542 11.25752197
   2.16173169  4.24702124  4.55124807
   1.93022828  3.97051398 12.02518496
   2.59656749  0.68791265  8.34403531
   1.44180817  0.68694679 14.90540245
   0.12807350  1.41328918  7.87154726
   8.71957876  2.26477096 15.44158755
   0.48642155  5.07361797  2.56712365
   0.68239356  5.13945011 10.10047197
   2.99592198  7.23510859  6.28094203
   3.77383043  6.71096424 13.26798614
   1.60715165  7.43449102  2.49554084
   1.39514438  7.58720682  9.65202096
   4.10123510  9.67208048  6.28252481
   3.64671032  9.20181424 13.84257670
   4.63566311  7.89038302  4.34491112
   4.27747370  8.48321215 11.32739995
   2.26702550  9.11407239  4.49901981
   1.82214243  8.34394282 12.16528624
   2.69151449  5.62938146  8.39387723
   0.27147705  6.26215607  7.65740281
   9.02036214  5.23341040 15.92833719
   5.42859224  9.62889366  2.44542809
   5.59987127  0.78540895 10.34024092
   7.95690584  1.90265322  6.00586241
   7.65279477  1.97864225 13.04012173
   6.33020465  2.31103533  2.53358926
   6.41125011  3.16724018  9.60721833
   8.55761218  4.33847967  6.64003284
   9.01860446  4.18315658 13.72099172
   9.49344800  3.21236398  4.35201018
   9.21417014  3.18482098 11.40913889
   6.97112063  3.95283164  4.55475566
   6.87574070  4.25138484 12.05029639
   7.38561409  0.95345375  8.42687629
   6.50322635  0.93809066 15.23038584
   4.94423299  1.81539030  7.91366344
   3.81127376  1.45992647 15.48361610
   5.39187964  4.76835912  2.47371210
   5.71995940  5.64558773 10.25988163
   8.04192220  6.78240054  5.88734295
   8.25301253  7.01522810 13.69524775
   6.37031120  7.17391562  2.51569403
   6.31021827  8.09821290  9.62411390
   8.65981431  9.20798668  6.59356240
   8.64752487  9.55187143 13.90716915
   9.59077183  8.13618963  4.28108569
   9.11863673  8.07752327 11.38298845
   7.07350323  8.86620320  4.48647991
   6.75217239  8.83252858 12.16355095
   7.55531834  6.06459417  8.42569670
   6.61353761  5.55070894 15.05540497
   5.06043722  6.64360761  7.82687232
   4.19075919  5.71203113 15.89302887
   5.56012302  3.32590519 16.13972819
   5.23845942  2.52842166 13.57677467
   8.05186930  7.53751596 16.35436791
   1.20750658  3.55653278 15.75024583
   1.81570660  6.32250118 14.88059137
   6.16804718  5.31751528 17.70967935
   3.88447553  6.35535542 18.66641145
   0.99676949  1.09538308  2.51430055
   1.93780809  2.90544392  1.70087768
   0.92649540  5.96792467  2.56806614
   2.03831052  7.68318292  1.66148755
   5.76373692  0.82128296  2.53251112
   6.70643616  2.57655665  1.67840749
   5.76637091  5.69054207  2.53888369
   6.75991990  7.42663661  1.66255421
   5.99847672  2.18297343 13.05591269
   0.75310312  0.12446167 14.49739465
   7.49992023  8.33219030 16.27113358
   1.46641249  2.61411077 15.80526667
   1.33989603  5.93994366 15.63824933
   7.13320882  5.29877754 17.81135923
   4.81903533  6.12414288 18.78337883
   3.83365676  6.40829202 17.68108305
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   40373
 k-point  2 :   0.5000 0.0000 0.0000  plane waves:   40412
 k-point  3 :   0.0000 0.5000 0.0000  plane waves:   40412
 k-point  4 :   0.5000 0.5000 0.0000  plane waves:   40468

 maximum and minimum number of plane-waves per node :     40468    40373

 maximum number of plane-waves:     40468
 maximum index in each direction: 
   IXMAX=   15   IYMAX=   15   IZMAX=   38
   IXMIN=  -16   IYMIN=  -16   IZMIN=  -38

 The following grids will avoid any aliasing or wrap around errors in the Hartre
 e energy
  - symmetry arguments have not been applied
  - exchange correlation energies might require even more grid points
  - we recommend to set PREC=Normal or Accurate and rely on VASP defaults
 WARNING: aliasing errors must be expected set NGX to    64 to avoid them
 WARNING: aliasing errors must be expected set NGY to    64 to avoid them
 WARNING: aliasing errors must be expected set NGZ to   160 to avoid them

 serial   3D FFT for wavefunctions
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


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

   base      :      30000. kBytes
   nonlr-proj:      12076. kBytes
   fftplans  :      26030. kBytes
   grid      :      58576. kBytes
   one-center:        359. kBytes
   wavefun   :     299101. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 31   NGY = 31   NGZ = 77
  (NGX  = 96   NGY  = 96   NGZ  =240)
  gives a total of  73997 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     560.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator         1348
 Maximum index for augmentation-charges         1361 (set IRDMAX)


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


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



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



 eigenvalue-minimisations  :  2892
 total energy-change (2. order) : 0.4236735E+04  (-0.2386778E+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  =     46291.79518544
  -Hartree energ DENC   =    -76394.70236842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.17752330
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01759818
  eigenvalues    EBANDS =     -1933.61242134
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4236.73543356 eV

  energy without entropy =     4236.71783538  energy(sigma->0) =     4236.72956750


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




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



 eigenvalue-minimisations  :  3372
 total energy-change (2. order) :-0.4668107E+04  (-0.4567893E+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  =     46291.79518544
  -Hartree energ DENC   =    -76394.70236842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.17752330
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02427643
  eigenvalues    EBANDS =     -6601.72573488
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -431.37120173 eV

  energy without entropy =     -431.39547816  energy(sigma->0) =     -431.37929387


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5118730E+03  (-0.5096785E+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  =     46291.79518544
  -Hartree energ DENC   =    -76394.70236842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.17752330
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01208870
  eigenvalues    EBANDS =     -7113.58650629
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -943.24416087 eV

  energy without entropy =     -943.25624956  energy(sigma->0) =     -943.24819043


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.1215286E+02  (-0.1210774E+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  =     46291.79518544
  -Hartree energ DENC   =    -76394.70236842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.17752330
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01201714
  eigenvalues    EBANDS =     -7125.73929746
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.39702359 eV

  energy without entropy =     -955.40904073  energy(sigma->0) =     -955.40102931


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




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



 eigenvalue-minimisations  :  3201
 total energy-change (2. order) :-0.3989641E+00  (-0.3984409E+00)
 number of electron     559.9999707 magnetization 
 augmentation part       51.8822788 magnetization 

 Broyden mixing:
  rms(total) = 0.81257E+01    rms(broyden)= 0.81200E+01
  rms(prec ) = 0.84369E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46291.79518544
  -Hartree energ DENC   =    -76394.70236842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.17752330
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01200088
  eigenvalues    EBANDS =     -7126.13824530
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.79598770 eV

  energy without entropy =     -955.80798858  energy(sigma->0) =     -955.79998799


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) : 0.1079746E+03  (-0.4701729E+02)
 number of electron     559.9999756 magnetization 
 augmentation part       42.2469044 magnetization 

 Broyden mixing:
  rms(total) = 0.37647E+01    rms(broyden)= 0.37624E+01
  rms(prec ) = 0.37974E+01
  weight for this iteration     100.00

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46291.79518544
  -Hartree energ DENC   =    -77696.73895222
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1800.08511594
  PAW double counting   =     45926.17461389   -45529.53646979
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =     -5776.32961594
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.82135588 eV

  energy without entropy =     -847.83295170  energy(sigma->0) =     -847.82522116


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




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



 eigenvalue-minimisations  :  3534
 total energy-change (2. order) : 0.4650654E+00  (-0.1444020E+01)
 number of electron     559.9999759 magnetization 
 augmentation part       41.5661826 magnetization 

 Broyden mixing:
  rms(total) = 0.14615E+01    rms(broyden)= 0.14613E+01
  rms(prec ) = 0.14894E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2790
  1.2790  1.2790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46291.79518544
  -Hartree energ DENC   =    -77903.87787368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1811.26323925
  PAW double counting   =     65624.91963740   -65227.95996819
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5580.22527756
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.35629050 eV

  energy without entropy =     -847.36788635  energy(sigma->0) =     -847.36015579


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




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



 eigenvalue-minimisations  :  3165
 total energy-change (2. order) : 0.3358029E+00  (-0.9638561E-01)
 number of electron     559.9999758 magnetization 
 augmentation part       41.7795137 magnetization 

 Broyden mixing:
  rms(total) = 0.59291E+00    rms(broyden)= 0.59290E+00
  rms(prec ) = 0.61017E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5572
  1.0864  1.0864  2.4986

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46291.79518544
  -Hartree energ DENC   =    -77999.28407602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1815.22273073
  PAW double counting   =     75673.86559105   -75276.96572352
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5488.38296210
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.02048757 eV

  energy without entropy =     -847.03208342  energy(sigma->0) =     -847.02435285


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.4749379E-01  (-0.4064884E-01)
 number of electron     559.9999758 magnetization 
 augmentation part       41.7047410 magnetization 

 Broyden mixing:
  rms(total) = 0.85411E-01    rms(broyden)= 0.85365E-01
  rms(prec ) = 0.96007E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4993
  2.5212  1.0374  1.0374  1.4013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46291.79518544
  -Hartree energ DENC   =    -78121.75964880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.12426978
  PAW double counting   =     83513.22003635   -83116.89430037
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5371.18730303
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.97299377 eV

  energy without entropy =     -846.98458963  energy(sigma->0) =     -846.97685906


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.6863296E-02  (-0.7442897E-02)
 number of electron     559.9999758 magnetization 
 augmentation part       41.6610985 magnetization 

 Broyden mixing:
  rms(total) = 0.59914E-01    rms(broyden)= 0.59884E-01
  rms(prec ) = 0.68033E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3815
  2.5537  1.6573  1.0269  1.0269  0.6428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46291.79518544
  -Hartree energ DENC   =    -78144.46897644
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.68193830
  PAW double counting   =     83089.59154603   -82693.22969663
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5349.07862061
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.97985707 eV

  energy without entropy =     -846.99145293  energy(sigma->0) =     -846.98372236


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.7173936E-04  (-0.6794010E-03)
 number of electron     559.9999758 magnetization 
 augmentation part       41.6747554 magnetization 

 Broyden mixing:
  rms(total) = 0.34189E-01    rms(broyden)= 0.34186E-01
  rms(prec ) = 0.42908E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4698
  2.5060  2.2324  1.0348  1.0348  1.0054  1.0054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46291.79518544
  -Hartree energ DENC   =    -78154.67528253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.78238109
  PAW double counting   =     82879.00396686   -82482.56154630
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5339.05340021
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.97992881 eV

  energy without entropy =     -846.99152467  energy(sigma->0) =     -846.98379409


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) :-0.1527785E-02  (-0.6926299E-03)
 number of electron     559.9999758 magnetization 
 augmentation part       41.6749516 magnetization 

 Broyden mixing:
  rms(total) = 0.11903E-01    rms(broyden)= 0.11891E-01
  rms(prec ) = 0.20944E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5000
  2.9460  2.5233  1.1451  1.1451  0.8989  0.9206  0.9206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46291.79518544
  -Hartree energ DENC   =    -78171.06885768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.92352962
  PAW double counting   =     82558.40757477   -82161.89998457
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5322.86767103
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.98145659 eV

  energy without entropy =     -846.99305246  energy(sigma->0) =     -846.98532188


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




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



 eigenvalue-minimisations  :  3246
 total energy-change (2. order) :-0.3818356E-02  (-0.4547163E-03)
 number of electron     559.9999758 magnetization 
 augmentation part       41.6801831 magnetization 

 Broyden mixing:
  rms(total) = 0.13514E-01    rms(broyden)= 0.13508E-01
  rms(prec ) = 0.17583E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5027
  3.1245  2.5427  1.1353  1.1353  1.1467  1.1467  0.8953  0.8953

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46291.79518544
  -Hartree energ DENC   =    -78183.43333668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.99219728
  PAW double counting   =     82453.96687780   -82057.40898508
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5310.62598056
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.98527495 eV

  energy without entropy =     -846.99687081  energy(sigma->0) =     -846.98914024


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




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



 eigenvalue-minimisations  :  3093
 total energy-change (2. order) :-0.4472311E-02  (-0.3027065E-03)
 number of electron     559.9999758 magnetization 
 augmentation part       41.6801152 magnetization 

 Broyden mixing:
  rms(total) = 0.93884E-02    rms(broyden)= 0.93800E-02
  rms(prec ) = 0.12179E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5798
  3.4512  2.4816  2.0483  1.1338  1.1338  0.8987  1.0414  1.0149  1.0149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46291.79518544
  -Hartree energ DENC   =    -78190.57653558
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.01579898
  PAW double counting   =     82504.38943057   -82107.82991491
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5303.51247861
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.98974726 eV

  energy without entropy =     -847.00134312  energy(sigma->0) =     -846.99361255


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




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



 eigenvalue-minimisations  :  3129
 total energy-change (2. order) :-0.4623290E-02  (-0.1097503E-03)
 number of electron     559.9999758 magnetization 
 augmentation part       41.6776051 magnetization 

 Broyden mixing:
  rms(total) = 0.33624E-02    rms(broyden)= 0.33562E-02
  rms(prec ) = 0.53851E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7041
  4.7807  2.7536  2.4954  1.0898  1.0898  1.0717  1.0717  0.9062  0.9062  0.8760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46291.79518544
  -Hartree energ DENC   =    -78198.25887873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.05066904
  PAW double counting   =     82593.37256049   -82196.82157427
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5295.86109937
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.99437055 eV

  energy without entropy =     -847.00596641  energy(sigma->0) =     -846.99823584


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.2488737E-02  (-0.4359012E-04)
 number of electron     559.9999758 magnetization 
 augmentation part       41.6764981 magnetization 

 Broyden mixing:
  rms(total) = 0.36858E-02    rms(broyden)= 0.36845E-02
  rms(prec ) = 0.43750E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7182
  5.3229  2.8295  2.4714  1.0475  1.0475  1.2507  1.0132  1.0132  1.1003  0.8643
  0.9394

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46291.79518544
  -Hartree energ DENC   =    -78202.68096334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.05532848
  PAW double counting   =     82619.39216416   -82222.84524849
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5291.44209239
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.99685929 eV

  energy without entropy =     -847.00845515  energy(sigma->0) =     -847.00072457


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




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



 eigenvalue-minimisations  :  3093
 total energy-change (2. order) :-0.1100652E-02  (-0.2160936E-04)
 number of electron     559.9999758 magnetization 
 augmentation part       41.6765946 magnetization 

 Broyden mixing:
  rms(total) = 0.25479E-02    rms(broyden)= 0.25461E-02
  rms(prec ) = 0.30250E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7047
  5.5969  2.8218  2.4544  1.4303  1.0127  1.0127  1.1721  1.1721  1.0487  1.0487
  0.8432  0.8432

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46291.79518544
  -Hartree energ DENC   =    -78203.82612628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.04964397
  PAW double counting   =     82602.85034437   -82206.30404162
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5290.29173266
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.99795994 eV

  energy without entropy =     -847.00955580  energy(sigma->0) =     -847.00182523


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




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



 eigenvalue-minimisations  :  2445
 total energy-change (2. order) :-0.7008067E-03  (-0.3130415E-05)
 number of electron     559.9999758 magnetization 
 augmentation part       41.6768805 magnetization 

 Broyden mixing:
  rms(total) = 0.13922E-02    rms(broyden)= 0.13919E-02
  rms(prec ) = 0.17754E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8479
  6.7209  3.1605  2.4936  2.4936  0.9712  0.9712  1.1757  1.1757  0.8728  1.0176
  1.0176  0.9762  0.9762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46291.79518544
  -Hartree energ DENC   =    -78204.50660988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.04655602
  PAW double counting   =     82591.90283263   -82195.35680113
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5289.60859068
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.99866074 eV

  energy without entropy =     -847.01025661  energy(sigma->0) =     -847.00252603


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




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



 eigenvalue-minimisations  :  2706
 total energy-change (2. order) :-0.5666000E-03  (-0.4078035E-05)
 number of electron     559.9999758 magnetization 
 augmentation part       41.6772016 magnetization 

 Broyden mixing:
  rms(total) = 0.69129E-03    rms(broyden)= 0.69049E-03
  rms(prec ) = 0.85860E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8538
  7.0443  3.4478  2.6146  2.4912  0.9898  0.9898  1.1998  1.1998  1.0215  1.0215
  1.0987  1.0987  0.8678  0.8678

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46291.79518544
  -Hartree energ DENC   =    -78205.25150870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.04425509
  PAW double counting   =     82585.96294585   -82189.41761053
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5288.86126135
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.99922734 eV

  energy without entropy =     -847.01082321  energy(sigma->0) =     -847.00309263


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




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



 eigenvalue-minimisations  :  2643
 total energy-change (2. order) :-0.1154905E-03  (-0.3072223E-05)
 number of electron     559.9999758 magnetization 
 augmentation part       41.6769202 magnetization 

 Broyden mixing:
  rms(total) = 0.65941E-03    rms(broyden)= 0.65834E-03
  rms(prec ) = 0.73804E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8225
  7.3280  3.6157  2.8227  2.4822  1.2256  1.2256  0.9815  0.9815  1.2371  0.9129
  0.9129  1.0238  1.0107  0.7890  0.7890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46291.79518544
  -Hartree energ DENC   =    -78205.44420868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.04692092
  PAW double counting   =     82587.18196403   -82190.63669016
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5288.67128124
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.99934283 eV

  energy without entropy =     -847.01093870  energy(sigma->0) =     -847.00320812


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




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



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.3840244E-04  (-0.3694070E-06)
 number of electron     559.9999758 magnetization 
 augmentation part       41.6770736 magnetization 

 Broyden mixing:
  rms(total) = 0.58909E-03    rms(broyden)= 0.58905E-03
  rms(prec ) = 0.63598E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8253
  7.3688  3.7981  2.8254  2.4521  1.7741  0.9720  0.9720  1.1872  1.1872  1.0502
  1.0502  0.8584  0.8797  0.8797  0.9745  0.9745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46291.79518544
  -Hartree energ DENC   =    -78205.50790009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.04675946
  PAW double counting   =     82586.44680329   -82189.90038758
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5288.60860861
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.99938124 eV

  energy without entropy =     -847.01097710  energy(sigma->0) =     -847.00324653


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




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



 eigenvalue-minimisations  :  2013
 total energy-change (2. order) :-0.1902949E-04  (-0.1981866E-06)
 number of electron     559.9999758 magnetization 
 augmentation part       41.6771156 magnetization 

 Broyden mixing:
  rms(total) = 0.28489E-03    rms(broyden)= 0.28480E-03
  rms(prec ) = 0.31945E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9014
  7.7573  4.6798  2.9526  2.4966  2.2736  0.9924  0.9924  1.1738  1.1738  0.9957
  0.9957  1.0259  1.0259  1.0812  0.9986  0.8541  0.8541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46291.79518544
  -Hartree energ DENC   =    -78205.55423772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.04729893
  PAW double counting   =     82588.90177451   -82192.35484818
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5288.56334009
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.99940027 eV

  energy without entropy =     -847.01099613  energy(sigma->0) =     -847.00326556


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




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



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.8589996E-05  (-0.1697441E-06)
 number of electron     559.9999758 magnetization 
 augmentation part       41.6771156 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46291.79518544
  -Hartree energ DENC   =    -78205.62278943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.04818101
  PAW double counting   =     82589.53395858   -82192.98680833
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -5288.49590297
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.99940886 eV

  energy without entropy =     -847.01100472  energy(sigma->0) =     -847.00327415


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




 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 -90.3464       2 -90.3188       3 -90.2745       4 -89.9510       5 -90.0858
       6 -90.2275       7 -90.4456       8 -90.1918       9 -90.2548      10 -90.2408
      11 -89.9237      12 -90.4806      13 -90.2149      14 -90.3888      15 -90.4861
      16 -90.3012      17 -91.2497      18 -89.9655      19 -90.4364      20 -90.1994
      21 -90.5221      22 -90.2673      23 -90.1851      24 -90.7273      25 -89.9450
      26 -90.6304      27 -90.1932      28 -91.2352      29 -90.8266      30 -90.7070
      31 -90.5445      32 -75.4353      33 -76.3861      34 -76.1642      35 -76.0279
      36 -76.4473      37 -76.1501      38 -76.1537      39 -75.9755      40 -76.0629
      41 -76.2796      42 -76.0717      43 -75.7302      44 -76.2217      45 -76.3512
      46 -76.2249      47 -76.8112      48 -75.4624      49 -75.9941      50 -76.1125
      51 -76.2375      52 -76.4147      53 -76.2021      54 -76.1720      55 -76.2320
      56 -76.0508      57 -76.3807      58 -76.0519      59 -76.3860      60 -76.1342
      61 -76.0834      62 -76.5588      63 -75.4653      64 -76.5502      65 -76.1464
      66 -76.9958      67 -76.5010      68 -76.4624      69 -76.1282      70 -76.6644
      71 -76.0739      72 -76.4056      73 -76.0587      74 -76.5912      75 -76.2991
      76 -76.8401      77 -76.3135      78 -76.4304      79 -75.4884      80 -76.1392
      81 -76.0980      82 -76.5814      83 -76.4833      84 -76.2774      85 -76.1738
      86 -77.0171      87 -76.0495      88 -76.5693      89 -76.0413      90 -76.5493
      91 -76.1987      92 -76.3212      93 -76.2077      94 -76.3881      95 -76.6241
      96 -76.6115      97 -76.3841      98 -76.4133      99 -76.0537     100 -76.4438
     101 -74.4684     102 -38.9225     103 -40.6534     104 -38.9570     105 -40.6069
     106 -38.9372     107 -40.7035     108 -38.9636     109 -40.6831     110 -40.5173
     111 -40.3436     112 -40.6350     113 -40.2969     114 -40.1449     115 -40.6869
     116 -38.5286     117 -38.3980
 
 
 
 E-fermi :  -1.0324     XC(G=0):  -6.1402     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.5020      2.00000
      2     -21.9145      2.00000
      3     -21.8981      2.00000
      4     -21.7985      2.00000
      5     -21.6839      2.00000
      6     -21.6420      2.00000
      7     -21.5966      2.00000
      8     -21.5051      2.00000
      9     -21.4936      2.00000
     10     -21.4242      2.00000
     11     -21.3931      2.00000
     12     -21.3790      2.00000
     13     -21.3040      2.00000
     14     -21.2821      2.00000
     15     -21.1673      2.00000
     16     -21.1376      2.00000
     17     -21.1102      2.00000
     18     -21.1013      2.00000
     19     -21.0836      2.00000
     20     -21.0442      2.00000
     21     -20.9750      2.00000
     22     -20.9186      2.00000
     23     -20.8861      2.00000
     24     -20.8239      2.00000
     25     -20.7828      2.00000
     26     -20.7749      2.00000
     27     -20.6759      2.00000
     28     -20.6064      2.00000
     29     -20.5794      2.00000
     30     -20.5335      2.00000
     31     -20.4994      2.00000
     32     -20.4406      2.00000
     33     -20.4328      2.00000
     34     -20.4024      2.00000
     35     -20.3812      2.00000
     36     -20.3483      2.00000
     37     -20.3310      2.00000
     38     -20.2982      2.00000
     39     -20.2372      2.00000
     40     -20.2072      2.00000
     41     -20.1570      2.00000
     42     -20.1507      2.00000
     43     -20.1398      2.00000
     44     -20.1128      2.00000
     45     -20.0931      2.00000
     46     -20.0731      2.00000
     47     -20.0291      2.00000
     48     -20.0102      2.00000
     49     -19.9848      2.00000
     50     -19.9817      2.00000
     51     -19.9580      2.00000
     52     -19.9199      2.00000
     53     -19.9019      2.00000
     54     -19.8841      2.00000
     55     -19.8760      2.00000
     56     -19.8260      2.00000
     57     -19.8190      2.00000
     58     -19.7898      2.00000
     59     -19.7784      2.00000
     60     -19.7583      2.00000
     61     -19.7470      2.00000
     62     -19.7247      2.00000
     63     -19.6962      2.00000
     64     -19.6834      2.00000
     65     -19.6630      2.00000
     66     -19.6512      2.00000
     67     -19.5727      2.00000
     68     -19.5429      2.00000
     69     -19.5312      2.00000
     70     -19.1740      2.00000
     71     -11.7503      2.00000
     72     -11.3256      2.00000
     73     -11.2015      2.00000
     74     -11.0130      2.00000
     75     -10.9647      2.00000
     76     -10.9383      2.00000
     77     -10.9157      2.00000
     78     -10.7998      2.00000
     79     -10.7782      2.00000
     80     -10.7623      2.00000
     81     -10.5263      2.00000
     82     -10.1591      2.00000
     83     -10.0093      2.00000
     84     -10.0085      2.00000
     85      -9.9801      2.00000
     86      -9.9711      2.00000
     87      -9.9590      2.00000
     88      -9.9191      2.00000
     89      -9.8846      2.00000
     90      -9.7484      2.00000
     91      -9.6618      2.00000
     92      -9.5543      2.00000
     93      -9.1886      2.00000
     94      -9.1119      2.00000
     95      -8.9960      2.00000
     96      -8.9428      2.00000
     97      -8.9001      2.00000
     98      -8.8634      2.00000
     99      -8.8296      2.00000
    100      -8.7720      2.00000
    101      -8.7317      2.00000
    102      -8.6727      2.00000
    103      -8.6056      2.00000
    104      -8.5556      2.00000
    105      -8.5071      2.00000
    106      -8.4236      2.00000
    107      -8.3647      2.00000
    108      -8.2883      2.00000
    109      -8.1887      2.00000
    110      -8.1634      2.00000
    111      -8.1272      2.00000
    112      -8.0578      2.00000
    113      -8.0297      2.00000
    114      -8.0097      2.00000
    115      -7.9963      2.00000
    116      -7.9839      2.00000
    117      -7.9569      2.00000
    118      -7.9425      2.00000
    119      -7.9067      2.00000
    120      -7.8943      2.00000
    121      -7.8886      2.00000
    122      -7.8674      2.00000
    123      -7.8383      2.00000
    124      -7.7975      2.00000
    125      -7.7485      2.00000
    126      -7.7156      2.00000
    127      -7.6976      2.00000
    128      -7.6634      2.00000
    129      -7.6260      2.00000
    130      -7.5706      2.00000
    131      -7.5565      2.00000
    132      -7.4960      2.00000
    133      -7.4875      2.00000
    134      -7.4812      2.00000
    135      -7.4296      2.00000
    136      -7.3908      2.00000
    137      -7.2846      2.00000
    138      -7.2676      2.00000
    139      -7.1438      2.00000
    140      -7.0323      2.00000
    141      -6.9939      2.00000
    142      -6.7168      2.00000
    143      -6.3144      2.00000
    144      -6.0777      2.00000
    145      -6.0038      2.00000
    146      -5.8596      2.00000
    147      -5.7946      2.00000
    148      -5.7521      2.00000
    149      -5.7181      2.00000
    150      -5.6733      2.00000
    151      -5.6667      2.00000
    152      -5.6440      2.00000
    153      -5.5919      2.00000
    154      -5.5662      2.00000
    155      -5.5248      2.00000
    156      -5.5001      2.00000
    157      -5.4909      2.00000
    158      -5.4675      2.00000
    159      -5.4417      2.00000
    160      -5.4269      2.00000
    161      -5.3998      2.00000
    162      -5.3834      2.00000
    163      -5.3681      2.00000
    164      -5.3433      2.00000
    165      -5.2895      2.00000
    166      -5.2560      2.00000
    167      -5.2279      2.00000
    168      -5.2047      2.00000
    169      -5.1321      2.00000
    170      -5.0899      2.00000
    171      -5.0689      2.00000
    172      -5.0610      2.00000
    173      -5.0433      2.00000
    174      -5.0243      2.00000
    175      -5.0025      2.00000
    176      -4.9667      2.00000
    177      -4.9430      2.00000
    178      -4.9189      2.00000
    179      -4.8972      2.00000
    180      -4.8719      2.00000
    181      -4.8531      2.00000
    182      -4.8491      2.00000
    183      -4.8404      2.00000
    184      -4.8162      2.00000
    185      -4.7650      2.00000
    186      -4.7579      2.00000
    187      -4.7292      2.00000
    188      -4.7234      2.00000
    189      -4.7094      2.00000
    190      -4.7057      2.00000
    191      -4.6698      2.00000
    192      -4.6329      2.00000
    193      -4.6062      2.00000
    194      -4.6013      2.00000
    195      -4.5565      2.00000
    196      -4.5212      2.00000
    197      -4.5161      2.00000
    198      -4.4858      2.00000
    199      -4.4668      2.00000
    200      -4.4590      2.00000
    201      -4.4210      2.00000
    202      -4.4196      2.00000
    203      -4.3630      2.00000
    204      -4.3597      2.00000
    205      -4.3365      2.00000
    206      -4.3199      2.00000
    207      -4.3053      2.00000
    208      -4.2806      2.00000
    209      -4.2699      2.00000
    210      -4.2360      2.00000
    211      -4.2220      2.00000
    212      -4.1768      2.00000
    213      -4.1447      2.00000
    214      -4.1206      2.00000
    215      -4.0884      2.00000
    216      -4.0844      2.00000
    217      -4.0437      2.00000
    218      -4.0055      2.00000
    219      -3.9857      2.00000
    220      -3.9701      2.00000
    221      -3.9282      2.00000
    222      -3.9175      2.00000
    223      -3.8870      2.00000
    224      -3.8794      2.00000
    225      -3.8646      2.00000
    226      -3.8489      2.00000
    227      -3.8367      2.00000
    228      -3.8098      2.00000
    229      -3.7701      2.00000
    230      -3.7557      2.00000
    231      -3.7248      2.00000
    232      -3.7105      2.00000
    233      -3.6996      2.00000
    234      -3.6810      2.00000
    235      -3.6346      2.00000
    236      -3.6204      2.00000
    237      -3.5921      2.00000
    238      -3.5791      2.00000
    239      -3.5703      2.00000
    240      -3.5094      2.00000
    241      -3.4915      2.00000
    242      -3.4862      2.00000
    243      -3.4566      2.00000
    244      -3.4538      2.00000
    245      -3.4123      2.00000
    246      -3.4076      2.00000
    247      -3.3708      2.00000
    248      -3.3535      2.00000
    249      -3.3159      2.00000
    250      -3.3094      2.00000
    251      -3.2780      2.00000
    252      -3.2666      2.00000
    253      -3.2514      2.00000
    254      -3.2150      2.00000
    255      -3.2005      2.00000
    256      -3.1845      2.00000
    257      -3.1503      2.00000
    258      -3.1359      2.00000
    259      -3.1117      2.00000
    260      -3.0927      2.00000
    261      -3.0691      2.00000
    262      -3.0602      2.00000
    263      -3.0438      2.00000
    264      -3.0180      2.00000
    265      -3.0066      2.00000
    266      -2.9786      2.00000
    267      -2.9613      2.00000
    268      -2.9281      2.00000
    269      -2.8877      2.00000
    270      -2.8578      2.00000
    271      -2.8226      2.00000
    272      -2.7586      2.00000
    273      -2.7229      2.00000
    274      -2.7022      2.00000
    275      -2.6677      2.00000
    276      -2.5577      2.00000
    277      -2.5017      2.00000
    278      -2.4784      2.00000
    279      -2.4237      2.00000
    280      -1.2008      1.99992
    281       2.5164     -0.00000
    282       3.1353     -0.00000
    283       3.6255     -0.00000
    284       4.0509     -0.00000
    285       4.3509      0.00000
    286       4.4750      0.00000
    287       4.5082      0.00000
    288       4.5399      0.00000
    289       4.6098      0.00000
    290       4.8292      0.00000
    291       4.8556      0.00000
    292       5.1416      0.00000
    293       5.1505      0.00000
    294       5.1785      0.00000
    295       5.2330      0.00000
    296       5.2746      0.00000
    297       5.3392      0.00000
    298       5.3898      0.00000
    299       5.4503      0.00000
    300       5.5067      0.00000
    301       5.6037      0.00000
    302       5.6236      0.00000
    303       5.7000      0.00000
    304       5.7422      0.00000
    305       5.8499      0.00000
    306       5.9052      0.00000
    307       5.9721      0.00000
    308       6.0035      0.00000
    309       6.0714      0.00000
    310       6.1225      0.00000
    311       6.1894      0.00000
    312       6.2140      0.00000
    313       6.2186      0.00000
    314       6.2551      0.00000
    315       6.3166      0.00000
    316       6.3347      0.00000
    317       6.3570      0.00000
    318       6.4056      0.00000
    319       6.4429      0.00000
    320       6.4987      0.00000
    321       6.5264      0.00000
    322       6.5580      0.00000
    323       6.5678      0.00000
    324       6.6042      0.00000
    325       6.6150      0.00000
    326       6.6517      0.00000
    327       6.6824      0.00000
    328       6.7318      0.00000
    329       6.7547      0.00000
    330       6.7907      0.00000
    331       6.8006      0.00000
    332       6.8245      0.00000
    333       6.8472      0.00000
    334       6.8746      0.00000
    335       6.8848      0.00000
    336       6.9328      0.00000
    337       6.9731      0.00000
    338       7.0014      0.00000
    339       7.0463      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4852      2.00000
      2     -21.9887      2.00000
      3     -21.8327      2.00000
      4     -21.7678      2.00000
      5     -21.7246      2.00000
      6     -21.6398      2.00000
      7     -21.5685      2.00000
      8     -21.5345      2.00000
      9     -21.4533      2.00000
     10     -21.4093      2.00000
     11     -21.3817      2.00000
     12     -21.3392      2.00000
     13     -21.3189      2.00000
     14     -21.2921      2.00000
     15     -21.2673      2.00000
     16     -21.2558      2.00000
     17     -21.2244      2.00000
     18     -21.2023      2.00000
     19     -21.0139      2.00000
     20     -20.9992      2.00000
     21     -20.8892      2.00000
     22     -20.8564      2.00000
     23     -20.8294      2.00000
     24     -20.7862      2.00000
     25     -20.7390      2.00000
     26     -20.7001      2.00000
     27     -20.6816      2.00000
     28     -20.6289      2.00000
     29     -20.6153      2.00000
     30     -20.5736      2.00000
     31     -20.5017      2.00000
     32     -20.4654      2.00000
     33     -20.4453      2.00000
     34     -20.4109      2.00000
     35     -20.3450      2.00000
     36     -20.3299      2.00000
     37     -20.2801      2.00000
     38     -20.2420      2.00000
     39     -20.2399      2.00000
     40     -20.2054      2.00000
     41     -20.1929      2.00000
     42     -20.1681      2.00000
     43     -20.1265      2.00000
     44     -20.1070      2.00000
     45     -20.0650      2.00000
     46     -20.0470      2.00000
     47     -20.0361      2.00000
     48     -20.0191      2.00000
     49     -19.9948      2.00000
     50     -19.9929      2.00000
     51     -19.9597      2.00000
     52     -19.9401      2.00000
     53     -19.9023      2.00000
     54     -19.8923      2.00000
     55     -19.8759      2.00000
     56     -19.8373      2.00000
     57     -19.8276      2.00000
     58     -19.7811      2.00000
     59     -19.7688      2.00000
     60     -19.7583      2.00000
     61     -19.7548      2.00000
     62     -19.7428      2.00000
     63     -19.7328      2.00000
     64     -19.7248      2.00000
     65     -19.6671      2.00000
     66     -19.6474      2.00000
     67     -19.5634      2.00000
     68     -19.5420      2.00000
     69     -19.5308      2.00000
     70     -19.1741      2.00000
     71     -11.5424      2.00000
     72     -11.4131      2.00000
     73     -11.2459      2.00000
     74     -11.1050      2.00000
     75     -11.0121      2.00000
     76     -10.9323      2.00000
     77     -10.7269      2.00000
     78     -10.6861      2.00000
     79     -10.6290      2.00000
     80     -10.5998      2.00000
     81     -10.5873      2.00000
     82     -10.5290      2.00000
     83     -10.4342      2.00000
     84     -10.3824      2.00000
     85     -10.0794      2.00000
     86      -9.9679      2.00000
     87      -9.8950      2.00000
     88      -9.8098      2.00000
     89      -9.6566      2.00000
     90      -9.3672      2.00000
     91      -9.3105      2.00000
     92      -9.2351      2.00000
     93      -9.1970      2.00000
     94      -9.1782      2.00000
     95      -9.1739      2.00000
     96      -9.1359      2.00000
     97      -9.1036      2.00000
     98      -8.9886      2.00000
     99      -8.8257      2.00000
    100      -8.7928      2.00000
    101      -8.7476      2.00000
    102      -8.6834      2.00000
    103      -8.6675      2.00000
    104      -8.5756      2.00000
    105      -8.5061      2.00000
    106      -8.3876      2.00000
    107      -8.2986      2.00000
    108      -8.2785      2.00000
    109      -8.1750      2.00000
    110      -8.1372      2.00000
    111      -8.0997      2.00000
    112      -8.0562      2.00000
    113      -8.0316      2.00000
    114      -8.0228      2.00000
    115      -8.0067      2.00000
    116      -7.9880      2.00000
    117      -7.9408      2.00000
    118      -7.9259      2.00000
    119      -7.8839      2.00000
    120      -7.8660      2.00000
    121      -7.8500      2.00000
    122      -7.8360      2.00000
    123      -7.8046      2.00000
    124      -7.7631      2.00000
    125      -7.7492      2.00000
    126      -7.7420      2.00000
    127      -7.7179      2.00000
    128      -7.6829      2.00000
    129      -7.6643      2.00000
    130      -7.6016      2.00000
    131      -7.5802      2.00000
    132      -7.5253      2.00000
    133      -7.4916      2.00000
    134      -7.4706      2.00000
    135      -7.4402      2.00000
    136      -7.4229      2.00000
    137      -7.3395      2.00000
    138      -7.2054      2.00000
    139      -7.1406      2.00000
    140      -7.0308      2.00000
    141      -6.9836      2.00000
    142      -6.7590      2.00000
    143      -6.2390      2.00000
    144      -6.0978      2.00000
    145      -5.9849      2.00000
    146      -5.8855      2.00000
    147      -5.8086      2.00000
    148      -5.7282      2.00000
    149      -5.7190      2.00000
    150      -5.7066      2.00000
    151      -5.6845      2.00000
    152      -5.6474      2.00000
    153      -5.5962      2.00000
    154      -5.5742      2.00000
    155      -5.5346      2.00000
    156      -5.5023      2.00000
    157      -5.4719      2.00000
    158      -5.4065      2.00000
    159      -5.3869      2.00000
    160      -5.3765      2.00000
    161      -5.3612      2.00000
    162      -5.3450      2.00000
    163      -5.3198      2.00000
    164      -5.2799      2.00000
    165      -5.2650      2.00000
    166      -5.2334      2.00000
    167      -5.2114      2.00000
    168      -5.1948      2.00000
    169      -5.1659      2.00000
    170      -5.1491      2.00000
    171      -5.1408      2.00000
    172      -5.0885      2.00000
    173      -5.0770      2.00000
    174      -5.0699      2.00000
    175      -5.0302      2.00000
    176      -5.0188      2.00000
    177      -4.9952      2.00000
    178      -4.9847      2.00000
    179      -4.9362      2.00000
    180      -4.9006      2.00000
    181      -4.8836      2.00000
    182      -4.8626      2.00000
    183      -4.8392      2.00000
    184      -4.7954      2.00000
    185      -4.7871      2.00000
    186      -4.7577      2.00000
    187      -4.7074      2.00000
    188      -4.6984      2.00000
    189      -4.6799      2.00000
    190      -4.6479      2.00000
    191      -4.6395      2.00000
    192      -4.5975      2.00000
    193      -4.5607      2.00000
    194      -4.5331      2.00000
    195      -4.5324      2.00000
    196      -4.5187      2.00000
    197      -4.5003      2.00000
    198      -4.4941      2.00000
    199      -4.4734      2.00000
    200      -4.4439      2.00000
    201      -4.4118      2.00000
    202      -4.3830      2.00000
    203      -4.3748      2.00000
    204      -4.3629      2.00000
    205      -4.3365      2.00000
    206      -4.3190      2.00000
    207      -4.2934      2.00000
    208      -4.2564      2.00000
    209      -4.2540      2.00000
    210      -4.2389      2.00000
    211      -4.1826      2.00000
    212      -4.1790      2.00000
    213      -4.1585      2.00000
    214      -4.1309      2.00000
    215      -4.1091      2.00000
    216      -4.0900      2.00000
    217      -4.0811      2.00000
    218      -4.0693      2.00000
    219      -3.9886      2.00000
    220      -3.9742      2.00000
    221      -3.9266      2.00000
    222      -3.8944      2.00000
    223      -3.8918      2.00000
    224      -3.8723      2.00000
    225      -3.8573      2.00000
    226      -3.8381      2.00000
    227      -3.8318      2.00000
    228      -3.8278      2.00000
    229      -3.8136      2.00000
    230      -3.7676      2.00000
    231      -3.7547      2.00000
    232      -3.7274      2.00000
    233      -3.7083      2.00000
    234      -3.6938      2.00000
    235      -3.6807      2.00000
    236      -3.6414      2.00000
    237      -3.6174      2.00000
    238      -3.5823      2.00000
    239      -3.5642      2.00000
    240      -3.5489      2.00000
    241      -3.5071      2.00000
    242      -3.4647      2.00000
    243      -3.4567      2.00000
    244      -3.4192      2.00000
    245      -3.4089      2.00000
    246      -3.3654      2.00000
    247      -3.3525      2.00000
    248      -3.3429      2.00000
    249      -3.3046      2.00000
    250      -3.2991      2.00000
    251      -3.2903      2.00000
    252      -3.2708      2.00000
    253      -3.2520      2.00000
    254      -3.2195      2.00000
    255      -3.1990      2.00000
    256      -3.1532      2.00000
    257      -3.1352      2.00000
    258      -3.1125      2.00000
    259      -3.1029      2.00000
    260      -3.0911      2.00000
    261      -3.0815      2.00000
    262      -3.0611      2.00000
    263      -3.0367      2.00000
    264      -3.0036      2.00000
    265      -2.9950      2.00000
    266      -2.9773      2.00000
    267      -2.9533      2.00000
    268      -2.9314      2.00000
    269      -2.8928      2.00000
    270      -2.8919      2.00000
    271      -2.8258      2.00000
    272      -2.7942      2.00000
    273      -2.7401      2.00000
    274      -2.6709      2.00000
    275      -2.6303      2.00000
    276      -2.5839      2.00000
    277      -2.5117      2.00000
    278      -2.4853      2.00000
    279      -2.4641      2.00000
    280      -1.2005      1.99934
    281       2.7906     -0.00000
    282       3.5735     -0.00000
    283       3.6656     -0.00000
    284       3.7419     -0.00000
    285       3.9815     -0.00000
    286       4.1873     -0.00000
    287       4.3497      0.00000
    288       4.7201      0.00000
    289       4.7467      0.00000
    290       4.7640      0.00000
    291       4.8390      0.00000
    292       4.8748      0.00000
    293       4.9232      0.00000
    294       5.1062      0.00000
    295       5.1821      0.00000
    296       5.3245      0.00000
    297       5.3846      0.00000
    298       5.4511      0.00000
    299       5.5285      0.00000
    300       5.6104      0.00000
    301       5.6705      0.00000
    302       5.7332      0.00000
    303       5.7633      0.00000
    304       5.7969      0.00000
    305       5.8253      0.00000
    306       5.9077      0.00000
    307       5.9733      0.00000
    308       6.0513      0.00000
    309       6.0751      0.00000
    310       6.1295      0.00000
    311       6.1390      0.00000
    312       6.1706      0.00000
    313       6.2246      0.00000
    314       6.2910      0.00000
    315       6.3117      0.00000
    316       6.3731      0.00000
    317       6.3958      0.00000
    318       6.4294      0.00000
    319       6.5117      0.00000
    320       6.5243      0.00000
    321       6.5405      0.00000
    322       6.5772      0.00000
    323       6.6138      0.00000
    324       6.6468      0.00000
    325       6.6543      0.00000
    326       6.6829      0.00000
    327       6.7257      0.00000
    328       6.7544      0.00000
    329       6.7703      0.00000
    330       6.8061      0.00000
    331       6.8243      0.00000
    332       6.8339      0.00000
    333       6.8507      0.00000
    334       6.8876      0.00000
    335       6.9136      0.00000
    336       6.9331      0.00000
    337       6.9403      0.00000
    338       6.9793      0.00000
    339       7.0426      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.4896      2.00000
      2     -21.9315      2.00000
      3     -21.8756      2.00000
      4     -21.7868      2.00000
      5     -21.7509      2.00000
      6     -21.5917      2.00000
      7     -21.5703      2.00000
      8     -21.5204      2.00000
      9     -21.4927      2.00000
     10     -21.3905      2.00000
     11     -21.3823      2.00000
     12     -21.3602      2.00000
     13     -21.3322      2.00000
     14     -21.3031      2.00000
     15     -21.2679      2.00000
     16     -21.2268      2.00000
     17     -21.2033      2.00000
     18     -21.1383      2.00000
     19     -21.0433      2.00000
     20     -21.0020      2.00000
     21     -20.9280      2.00000
     22     -20.8910      2.00000
     23     -20.8177      2.00000
     24     -20.7993      2.00000
     25     -20.7633      2.00000
     26     -20.7161      2.00000
     27     -20.6677      2.00000
     28     -20.6192      2.00000
     29     -20.5874      2.00000
     30     -20.5497      2.00000
     31     -20.5196      2.00000
     32     -20.4941      2.00000
     33     -20.4471      2.00000
     34     -20.3926      2.00000
     35     -20.3656      2.00000
     36     -20.3021      2.00000
     37     -20.2729      2.00000
     38     -20.2603      2.00000
     39     -20.2353      2.00000
     40     -20.2134      2.00000
     41     -20.2120      2.00000
     42     -20.1581      2.00000
     43     -20.1169      2.00000
     44     -20.0820      2.00000
     45     -20.0666      2.00000
     46     -20.0530      2.00000
     47     -20.0276      2.00000
     48     -20.0018      2.00000
     49     -19.9780      2.00000
     50     -19.9714      2.00000
     51     -19.9252      2.00000
     52     -19.9168      2.00000
     53     -19.9023      2.00000
     54     -19.8885      2.00000
     55     -19.8670      2.00000
     56     -19.8632      2.00000
     57     -19.8436      2.00000
     58     -19.8031      2.00000
     59     -19.7963      2.00000
     60     -19.7905      2.00000
     61     -19.7813      2.00000
     62     -19.7615      2.00000
     63     -19.6910      2.00000
     64     -19.6680      2.00000
     65     -19.6470      2.00000
     66     -19.6265      2.00000
     67     -19.6154      2.00000
     68     -19.5884      2.00000
     69     -19.5199      2.00000
     70     -19.1741      2.00000
     71     -11.5748      2.00000
     72     -11.4654      2.00000
     73     -11.2435      2.00000
     74     -11.0742      2.00000
     75     -10.9151      2.00000
     76     -10.8918      2.00000
     77     -10.7944      2.00000
     78     -10.6974      2.00000
     79     -10.6225      2.00000
     80     -10.5463      2.00000
     81     -10.5344      2.00000
     82     -10.5221      2.00000
     83     -10.4980      2.00000
     84     -10.4721      2.00000
     85     -10.0113      2.00000
     86      -9.9459      2.00000
     87      -9.9179      2.00000
     88      -9.8948      2.00000
     89      -9.4757      2.00000
     90      -9.3692      2.00000
     91      -9.3576      2.00000
     92      -9.2991      2.00000
     93      -9.2407      2.00000
     94      -9.2027      2.00000
     95      -9.1443      2.00000
     96      -9.1338      2.00000
     97      -9.1107      2.00000
     98      -8.9236      2.00000
     99      -8.9028      2.00000
    100      -8.7647      2.00000
    101      -8.6337      2.00000
    102      -8.5842      2.00000
    103      -8.5156      2.00000
    104      -8.4802      2.00000
    105      -8.4282      2.00000
    106      -8.4119      2.00000
    107      -8.3952      2.00000
    108      -8.3749      2.00000
    109      -8.3213      2.00000
    110      -8.2618      2.00000
    111      -8.2004      2.00000
    112      -8.1624      2.00000
    113      -8.0912      2.00000
    114      -8.0404      2.00000
    115      -8.0022      2.00000
    116      -7.9658      2.00000
    117      -7.9418      2.00000
    118      -7.9054      2.00000
    119      -7.8695      2.00000
    120      -7.8597      2.00000
    121      -7.8425      2.00000
    122      -7.8055      2.00000
    123      -7.7867      2.00000
    124      -7.7709      2.00000
    125      -7.7474      2.00000
    126      -7.7343      2.00000
    127      -7.7020      2.00000
    128      -7.6650      2.00000
    129      -7.6384      2.00000
    130      -7.6253      2.00000
    131      -7.6055      2.00000
    132      -7.5261      2.00000
    133      -7.5057      2.00000
    134      -7.4910      2.00000
    135      -7.4002      2.00000
    136      -7.3845      2.00000
    137      -7.3613      2.00000
    138      -7.2681      2.00000
    139      -7.1364      2.00000
    140      -7.0330      2.00000
    141      -7.0030      2.00000
    142      -6.7088      2.00000
    143      -6.2700      2.00000
    144      -6.0704      2.00000
    145      -6.0473      2.00000
    146      -5.9013      2.00000
    147      -5.8095      2.00000
    148      -5.7145      2.00000
    149      -5.6721      2.00000
    150      -5.6385      2.00000
    151      -5.6265      2.00000
    152      -5.6100      2.00000
    153      -5.5618      2.00000
    154      -5.5543      2.00000
    155      -5.5333      2.00000
    156      -5.5061      2.00000
    157      -5.4725      2.00000
    158      -5.4438      2.00000
    159      -5.4244      2.00000
    160      -5.4088      2.00000
    161      -5.3826      2.00000
    162      -5.3483      2.00000
    163      -5.3239      2.00000
    164      -5.2813      2.00000
    165      -5.2348      2.00000
    166      -5.2118      2.00000
    167      -5.1971      2.00000
    168      -5.1740      2.00000
    169      -5.1626      2.00000
    170      -5.1262      2.00000
    171      -5.1047      2.00000
    172      -5.0838      2.00000
    173      -5.0609      2.00000
    174      -5.0374      2.00000
    175      -5.0140      2.00000
    176      -4.9905      2.00000
    177      -4.9604      2.00000
    178      -4.9497      2.00000
    179      -4.9316      2.00000
    180      -4.8752      2.00000
    181      -4.8726      2.00000
    182      -4.8319      2.00000
    183      -4.8190      2.00000
    184      -4.8030      2.00000
    185      -4.7819      2.00000
    186      -4.7673      2.00000
    187      -4.7506      2.00000
    188      -4.7456      2.00000
    189      -4.7049      2.00000
    190      -4.6942      2.00000
    191      -4.6617      2.00000
    192      -4.6594      2.00000
    193      -4.6170      2.00000
    194      -4.5936      2.00000
    195      -4.5787      2.00000
    196      -4.5413      2.00000
    197      -4.5193      2.00000
    198      -4.4967      2.00000
    199      -4.4628      2.00000
    200      -4.4253      2.00000
    201      -4.4018      2.00000
    202      -4.3849      2.00000
    203      -4.3585      2.00000
    204      -4.3496      2.00000
    205      -4.3158      2.00000
    206      -4.2921      2.00000
    207      -4.2588      2.00000
    208      -4.2395      2.00000
    209      -4.2217      2.00000
    210      -4.1946      2.00000
    211      -4.1665      2.00000
    212      -4.1482      2.00000
    213      -4.1443      2.00000
    214      -4.1217      2.00000
    215      -4.0951      2.00000
    216      -4.0752      2.00000
    217      -4.0529      2.00000
    218      -4.0321      2.00000
    219      -4.0174      2.00000
    220      -4.0040      2.00000
    221      -3.9982      2.00000
    222      -3.9508      2.00000
    223      -3.9483      2.00000
    224      -3.9398      2.00000
    225      -3.9131      2.00000
    226      -3.8757      2.00000
    227      -3.8495      2.00000
    228      -3.8199      2.00000
    229      -3.7850      2.00000
    230      -3.7456      2.00000
    231      -3.7262      2.00000
    232      -3.7090      2.00000
    233      -3.6987      2.00000
    234      -3.6712      2.00000
    235      -3.6523      2.00000
    236      -3.6225      2.00000
    237      -3.6159      2.00000
    238      -3.6087      2.00000
    239      -3.5393      2.00000
    240      -3.4992      2.00000
    241      -3.4902      2.00000
    242      -3.4698      2.00000
    243      -3.4431      2.00000
    244      -3.4320      2.00000
    245      -3.4222      2.00000
    246      -3.3525      2.00000
    247      -3.3475      2.00000
    248      -3.3415      2.00000
    249      -3.3262      2.00000
    250      -3.3017      2.00000
    251      -3.2744      2.00000
    252      -3.2560      2.00000
    253      -3.2456      2.00000
    254      -3.2225      2.00000
    255      -3.2026      2.00000
    256      -3.1957      2.00000
    257      -3.1670      2.00000
    258      -3.1454      2.00000
    259      -3.1244      2.00000
    260      -3.1079      2.00000
    261      -3.0853      2.00000
    262      -3.0544      2.00000
    263      -3.0368      2.00000
    264      -3.0051      2.00000
    265      -2.9925      2.00000
    266      -2.9590      2.00000
    267      -2.9354      2.00000
    268      -2.9316      2.00000
    269      -2.9147      2.00000
    270      -2.8886      2.00000
    271      -2.8805      2.00000
    272      -2.7743      2.00000
    273      -2.7196      2.00000
    274      -2.6848      2.00000
    275      -2.6201      2.00000
    276      -2.6106      2.00000
    277      -2.5067      2.00000
    278      -2.4784      2.00000
    279      -2.4463      2.00000
    280      -1.2011      2.00071
    281       2.9819     -0.00000
    282       3.2901     -0.00000
    283       3.6295     -0.00000
    284       3.6750     -0.00000
    285       4.0646     -0.00000
    286       4.0951     -0.00000
    287       4.4466      0.00000
    288       4.6781      0.00000
    289       4.7543      0.00000
    290       4.7859      0.00000
    291       4.8348      0.00000
    292       4.8456      0.00000
    293       5.0416      0.00000
    294       5.1800      0.00000
    295       5.2779      0.00000
    296       5.3013      0.00000
    297       5.3754      0.00000
    298       5.4799      0.00000
    299       5.5364      0.00000
    300       5.5831      0.00000
    301       5.6422      0.00000
    302       5.6541      0.00000
    303       5.7346      0.00000
    304       5.7826      0.00000
    305       5.8664      0.00000
    306       5.8989      0.00000
    307       5.9218      0.00000
    308       5.9756      0.00000
    309       6.0148      0.00000
    310       6.1122      0.00000
    311       6.1750      0.00000
    312       6.2468      0.00000
    313       6.2584      0.00000
    314       6.2922      0.00000
    315       6.3809      0.00000
    316       6.3927      0.00000
    317       6.4151      0.00000
    318       6.4383      0.00000
    319       6.4659      0.00000
    320       6.4898      0.00000
    321       6.5228      0.00000
    322       6.5265      0.00000
    323       6.6003      0.00000
    324       6.6280      0.00000
    325       6.6579      0.00000
    326       6.6746      0.00000
    327       6.7169      0.00000
    328       6.7488      0.00000
    329       6.7577      0.00000
    330       6.7852      0.00000
    331       6.7874      0.00000
    332       6.8286      0.00000
    333       6.8436      0.00000
    334       6.9113      0.00000
    335       6.9208      0.00000
    336       6.9706      0.00000
    337       6.9827      0.00000
    338       7.0313      0.00000
    339       7.0657      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.4738      2.00000
      2     -21.9612      2.00000
      3     -21.8607      2.00000
      4     -21.7582      2.00000
      5     -21.6961      2.00000
      6     -21.6799      2.00000
      7     -21.5844      2.00000
      8     -21.5193      2.00000
      9     -21.4906      2.00000
     10     -21.4571      2.00000
     11     -21.4042      2.00000
     12     -21.3829      2.00000
     13     -21.3200      2.00000
     14     -21.3043      2.00000
     15     -21.2386      2.00000
     16     -21.1936      2.00000
     17     -21.1609      2.00000
     18     -21.1214      2.00000
     19     -21.0935      2.00000
     20     -20.9907      2.00000
     21     -20.9669      2.00000
     22     -20.9309      2.00000
     23     -20.8322      2.00000
     24     -20.8059      2.00000
     25     -20.7428      2.00000
     26     -20.6958      2.00000
     27     -20.6612      2.00000
     28     -20.5954      2.00000
     29     -20.5452      2.00000
     30     -20.5133      2.00000
     31     -20.4863      2.00000
     32     -20.4541      2.00000
     33     -20.4325      2.00000
     34     -20.4033      2.00000
     35     -20.3944      2.00000
     36     -20.3482      2.00000
     37     -20.2762      2.00000
     38     -20.2336      2.00000
     39     -20.2088      2.00000
     40     -20.1619      2.00000
     41     -20.1295      2.00000
     42     -20.1218      2.00000
     43     -20.1042      2.00000
     44     -20.0946      2.00000
     45     -20.0812      2.00000
     46     -20.0726      2.00000
     47     -20.0519      2.00000
     48     -20.0374      2.00000
     49     -20.0011      2.00000
     50     -19.9806      2.00000
     51     -19.9649      2.00000
     52     -19.9409      2.00000
     53     -19.9031      2.00000
     54     -19.8891      2.00000
     55     -19.8712      2.00000
     56     -19.8561      2.00000
     57     -19.8472      2.00000
     58     -19.8087      2.00000
     59     -19.7987      2.00000
     60     -19.7844      2.00000
     61     -19.7646      2.00000
     62     -19.7511      2.00000
     63     -19.7463      2.00000
     64     -19.7295      2.00000
     65     -19.6328      2.00000
     66     -19.6164      2.00000
     67     -19.6104      2.00000
     68     -19.5866      2.00000
     69     -19.5189      2.00000
     70     -19.1742      2.00000
     71     -11.4330      2.00000
     72     -11.2470      2.00000
     73     -11.1855      2.00000
     74     -11.1225      2.00000
     75     -11.0900      2.00000
     76     -10.9133      2.00000
     77     -10.8683      2.00000
     78     -10.8515      2.00000
     79     -10.7812      2.00000
     80     -10.7179      2.00000
     81     -10.5276      2.00000
     82     -10.4441      2.00000
     83     -10.3501      2.00000
     84     -10.3098      2.00000
     85     -10.0372      2.00000
     86     -10.0073      2.00000
     87      -9.8759      2.00000
     88      -9.7457      2.00000
     89      -9.5582      2.00000
     90      -9.4953      2.00000
     91      -9.4683      2.00000
     92      -9.3003      2.00000
     93      -9.2555      2.00000
     94      -9.1520      2.00000
     95      -9.1232      2.00000
     96      -9.0181      2.00000
     97      -8.9400      2.00000
     98      -8.8566      2.00000
     99      -8.8128      2.00000
    100      -8.7854      2.00000
    101      -8.7300      2.00000
    102      -8.7189      2.00000
    103      -8.6715      2.00000
    104      -8.5096      2.00000
    105      -8.4451      2.00000
    106      -8.4233      2.00000
    107      -8.3729      2.00000
    108      -8.3527      2.00000
    109      -8.3210      2.00000
    110      -8.2572      2.00000
    111      -8.1698      2.00000
    112      -8.1039      2.00000
    113      -8.0140      2.00000
    114      -8.0059      2.00000
    115      -7.9830      2.00000
    116      -7.9611      2.00000
    117      -7.9439      2.00000
    118      -7.9291      2.00000
    119      -7.8992      2.00000
    120      -7.8672      2.00000
    121      -7.8401      2.00000
    122      -7.8273      2.00000
    123      -7.7933      2.00000
    124      -7.7849      2.00000
    125      -7.7581      2.00000
    126      -7.7134      2.00000
    127      -7.6966      2.00000
    128      -7.6679      2.00000
    129      -7.6551      2.00000
    130      -7.6310      2.00000
    131      -7.6194      2.00000
    132      -7.5267      2.00000
    133      -7.5131      2.00000
    134      -7.4651      2.00000
    135      -7.4589      2.00000
    136      -7.3999      2.00000
    137      -7.3872      2.00000
    138      -7.1842      2.00000
    139      -7.1595      2.00000
    140      -7.0320      2.00000
    141      -6.9977      2.00000
    142      -6.7575      2.00000
    143      -6.1916      2.00000
    144      -6.0941      2.00000
    145      -5.9910      2.00000
    146      -5.8768      2.00000
    147      -5.7980      2.00000
    148      -5.7762      2.00000
    149      -5.6965      2.00000
    150      -5.6328      2.00000
    151      -5.6185      2.00000
    152      -5.5937      2.00000
    153      -5.5914      2.00000
    154      -5.5442      2.00000
    155      -5.5355      2.00000
    156      -5.5209      2.00000
    157      -5.4680      2.00000
    158      -5.4435      2.00000
    159      -5.3948      2.00000
    160      -5.3579      2.00000
    161      -5.3329      2.00000
    162      -5.3234      2.00000
    163      -5.3145      2.00000
    164      -5.2707      2.00000
    165      -5.2642      2.00000
    166      -5.2483      2.00000
    167      -5.2203      2.00000
    168      -5.2082      2.00000
    169      -5.1918      2.00000
    170      -5.1533      2.00000
    171      -5.1327      2.00000
    172      -5.1036      2.00000
    173      -5.0720      2.00000
    174      -5.0330      2.00000
    175      -5.0195      2.00000
    176      -4.9581      2.00000
    177      -4.9441      2.00000
    178      -4.9320      2.00000
    179      -4.8975      2.00000
    180      -4.8780      2.00000
    181      -4.8685      2.00000
    182      -4.8493      2.00000
    183      -4.8385      2.00000
    184      -4.8233      2.00000
    185      -4.7863      2.00000
    186      -4.7773      2.00000
    187      -4.7581      2.00000
    188      -4.7456      2.00000
    189      -4.7071      2.00000
    190      -4.6792      2.00000
    191      -4.6742      2.00000
    192      -4.6446      2.00000
    193      -4.6128      2.00000
    194      -4.5814      2.00000
    195      -4.5469      2.00000
    196      -4.4950      2.00000
    197      -4.4758      2.00000
    198      -4.4732      2.00000
    199      -4.4327      2.00000
    200      -4.4201      2.00000
    201      -4.3926      2.00000
    202      -4.3777      2.00000
    203      -4.3647      2.00000
    204      -4.3337      2.00000
    205      -4.2962      2.00000
    206      -4.2839      2.00000
    207      -4.2517      2.00000
    208      -4.2312      2.00000
    209      -4.2229      2.00000
    210      -4.2141      2.00000
    211      -4.2062      2.00000
    212      -4.1740      2.00000
    213      -4.1663      2.00000
    214      -4.1588      2.00000
    215      -4.1251      2.00000
    216      -4.0815      2.00000
    217      -4.0569      2.00000
    218      -4.0269      2.00000
    219      -3.9943      2.00000
    220      -3.9827      2.00000
    221      -3.9675      2.00000
    222      -3.9498      2.00000
    223      -3.9258      2.00000
    224      -3.9233      2.00000
    225      -3.8848      2.00000
    226      -3.8747      2.00000
    227      -3.8390      2.00000
    228      -3.8303      2.00000
    229      -3.7952      2.00000
    230      -3.7896      2.00000
    231      -3.7531      2.00000
    232      -3.7375      2.00000
    233      -3.7196      2.00000
    234      -3.6979      2.00000
    235      -3.6805      2.00000
    236      -3.6556      2.00000
    237      -3.6290      2.00000
    238      -3.5964      2.00000
    239      -3.5731      2.00000
    240      -3.5392      2.00000
    241      -3.5331      2.00000
    242      -3.5101      2.00000
    243      -3.4417      2.00000
    244      -3.4087      2.00000
    245      -3.4056      2.00000
    246      -3.3505      2.00000
    247      -3.3378      2.00000
    248      -3.3169      2.00000
    249      -3.3121      2.00000
    250      -3.2700      2.00000
    251      -3.2584      2.00000
    252      -3.2555      2.00000
    253      -3.2177      2.00000
    254      -3.2073      2.00000
    255      -3.1927      2.00000
    256      -3.1644      2.00000
    257      -3.1596      2.00000
    258      -3.1280      2.00000
    259      -3.1249      2.00000
    260      -3.0876      2.00000
    261      -3.0730      2.00000
    262      -3.0493      2.00000
    263      -3.0255      2.00000
    264      -3.0152      2.00000
    265      -2.9972      2.00000
    266      -2.9477      2.00000
    267      -2.9406      2.00000
    268      -2.9389      2.00000
    269      -2.9086      2.00000
    270      -2.8960      2.00000
    271      -2.8890      2.00000
    272      -2.8075      2.00000
    273      -2.7359      2.00000
    274      -2.7297      2.00000
    275      -2.5702      2.00000
    276      -2.5552      2.00000
    277      -2.5342      2.00000
    278      -2.5116      2.00000
    279      -2.4988      2.00000
    280      -1.2008      2.00003
    281       3.1902     -0.00000
    282       3.5189     -0.00000
    283       4.0304     -0.00000
    284       4.0603     -0.00000
    285       4.0945     -0.00000
    286       4.1130     -0.00000
    287       4.1649     -0.00000
    288       4.2159     -0.00000
    289       4.3921      0.00000
    290       4.4865      0.00000
    291       4.6537      0.00000
    292       4.7037      0.00000
    293       4.8439      0.00000
    294       4.9889      0.00000
    295       5.1026      0.00000
    296       5.2144      0.00000
    297       5.3234      0.00000
    298       5.3843      0.00000
    299       5.5003      0.00000
    300       5.6293      0.00000
    301       5.6350      0.00000
    302       5.6919      0.00000
    303       5.6990      0.00000
    304       5.8442      0.00000
    305       5.9687      0.00000
    306       5.9943      0.00000
    307       6.0944      0.00000
    308       6.1185      0.00000
    309       6.1608      0.00000
    310       6.2359      0.00000
    311       6.2483      0.00000
    312       6.2967      0.00000
    313       6.3453      0.00000
    314       6.3650      0.00000
    315       6.3947      0.00000
    316       6.4415      0.00000
    317       6.4691      0.00000
    318       6.4945      0.00000
    319       6.5314      0.00000
    320       6.5547      0.00000
    321       6.5672      0.00000
    322       6.6373      0.00000
    323       6.6598      0.00000
    324       6.6902      0.00000
    325       6.7201      0.00000
    326       6.7525      0.00000
    327       6.7634      0.00000
    328       6.7642      0.00000
    329       6.8159      0.00000
    330       6.8457      0.00000
    331       6.8792      0.00000
    332       6.8856      0.00000
    333       6.9028      0.00000
    334       6.9173      0.00000
    335       6.9557      0.00000
    336       6.9614      0.00000
    337       6.9814      0.00000
    338       6.9956      0.00000
    339       7.0435      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   0.667   0.005  -0.017
 -0.009   0.006  -0.015  -2.147  -0.009   0.005   0.736   0.003
 -0.033   0.019   0.046  -0.009  -1.964  -0.017   0.003   0.666


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   483.59719   483.59719   483.59719
  Ewald   57959.20140 57792.72392-69460.31885   -55.01262   451.94821  -211.46026
  Hartree 67863.66713 67488.17821-57146.10331     9.21225   478.30420  -141.53100
  E(xc)   -2611.07832 -2609.76777 -2611.26631     0.69137    -0.13344    -0.48629
  Local  ************************118700.94306    58.24513  -950.95756   318.97019
  n-local  -799.94620  -794.55568  -780.92361   -10.70229    -4.34894     0.81121
  augment   334.99401   332.19980   329.79937     0.42948     1.71825     2.03818
  Kinetic 10527.93591 10481.54599 10444.05092     4.40286    25.73348    28.97433
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -16.3660376    -23.9194807    -40.2215213      7.2661736      2.2642069     -2.6836307
  in kB      -11.7875017    -17.2278059    -28.9692143      5.2334008      1.6307761     -1.9328625
  external PRESSURE =     -19.3281740 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
 -----------------------------------------------------------------------------------------------
   0.489E+01 0.114E+02 0.740E+02   -.438E+01 -.105E+02 -.740E+02   -.471E+00 -.790E+00 -.166E-01   -.524E-04 -.114E-03 -.236E-03
   0.235E+01 0.785E+01 0.232E+03   -.251E+01 -.765E+01 -.232E+03   0.768E-01 -.262E+00 -.295E+00   0.100E-04 -.385E-04 0.210E-03
   0.450E+02 0.567E+02 -.458E+03   -.448E+02 -.579E+02 0.458E+03   -.137E+00 0.120E+01 0.323E+00   0.598E-04 -.226E-03 0.405E-03
   0.243E+01 -.907E+01 0.509E+03   -.276E+01 0.117E+02 -.510E+03   0.314E+00 -.271E+01 0.147E+01   0.415E-05 -.250E-04 0.128E-03
   0.179E+02 -.535E+00 -.764E+02   -.151E+02 0.189E+01 0.770E+02   -.292E+01 -.816E+00 -.123E+01   -.102E-03 -.447E-04 -.424E-03
   0.816E+01 0.296E+00 0.376E+03   -.798E+01 -.109E+00 -.376E+03   -.184E+00 -.173E+00 0.302E+00   -.293E-04 -.587E-04 0.436E-03
   -.596E+01 0.426E+01 -.215E+03   -.564E+00 -.145E+01 0.216E+03   0.647E+01 -.285E+01 -.772E+00   0.359E-04 -.285E-04 -.125E-03
   -.446E+00 -.356E-01 0.749E+02   0.319E+00 -.123E+00 -.747E+02   0.208E-01 -.312E-01 0.176E-01   -.140E-04 0.876E-04 -.186E-03
   -.304E+00 0.556E+01 0.228E+03   0.163E+00 -.522E+01 -.228E+03   0.963E-01 -.343E+00 -.258E+00   0.132E-04 0.166E-04 0.239E-03
   0.268E+02 -.655E+02 -.455E+03   -.291E+02 0.647E+02 0.454E+03   0.230E+01 0.798E+00 0.892E+00   0.285E-04 0.279E-03 0.728E-03
   0.323E+01 -.146E+02 0.510E+03   -.346E+01 0.172E+02 -.511E+03   0.227E+00 -.262E+01 0.162E+01   -.162E-04 0.205E-03 0.194E-04
   0.880E+01 -.984E+00 -.105E+03   -.837E+01 0.236E-01 0.103E+03   0.350E-01 0.575E+00 0.113E+01   -.113E-03 0.525E-04 -.307E-03
   0.663E+01 -.220E+01 0.374E+03   -.658E+01 0.218E+01 -.375E+03   -.718E-01 -.211E-01 0.387E+00   -.424E-04 0.935E-04 0.422E-03
   0.539E+01 0.237E+02 -.271E+03   -.471E+01 -.220E+02 0.272E+03   -.718E+00 -.158E+01 -.146E+01   0.416E-04 0.228E-04 -.589E-04
   -.410E+01 -.150E+01 0.821E+02   0.417E+01 0.104E+01 -.827E+02   -.430E-01 0.412E+00 0.264E+00   0.627E-04 -.105E-03 -.209E-03
   -.654E+01 0.636E+01 0.228E+03   0.652E+01 -.609E+01 -.228E+03   0.806E-01 -.305E+00 0.259E+00   -.104E-04 -.202E-04 0.224E-03
   -.480E+02 0.869E+02 -.498E+03   0.448E+02 -.832E+02 0.495E+03   0.312E+01 -.366E+01 0.266E+01   -.175E-04 -.156E-03 0.207E-03
   -.597E+01 -.427E+01 0.512E+03   0.557E+01 0.708E+01 -.513E+03   0.437E+00 -.282E+01 0.158E+01   0.590E-05 -.806E-04 0.212E-03
   0.118E+01 -.164E+02 -.637E+02   -.191E+01 0.177E+02 0.632E+02   0.481E+00 -.388E+00 0.335E+00   0.106E-03 -.294E-04 -.447E-03
   -.127E+01 0.735E+00 0.381E+03   0.131E+01 -.696E+00 -.381E+03   -.190E-01 0.262E-01 -.323E+00   0.264E-04 -.787E-04 0.443E-03
   -.122E+02 -.250E+02 -.228E+03   0.148E+02 0.244E+02 0.227E+03   -.268E+01 0.642E+00 0.178E+01   0.153E-04 -.200E-04 -.166E-03
   -.259E+01 -.872E+01 0.754E+02   0.241E+01 0.770E+01 -.751E+02   0.123E+00 0.923E+00 -.188E+00   0.417E-04 0.948E-04 -.177E-03
   -.279E-01 0.448E+01 0.233E+03   0.417E+00 -.426E+01 -.233E+03   -.316E+00 -.202E+00 0.250E+00   -.248E-04 0.251E-04 0.238E-03
   -.411E+02 -.775E+02 -.479E+03   0.367E+02 0.789E+02 0.482E+03   0.432E+01 -.141E+01 -.301E+01   -.437E-04 0.140E-03 0.637E-03
   -.671E+01 -.683E+01 0.512E+03   0.618E+01 0.962E+01 -.514E+03   0.571E+00 -.280E+01 0.160E+01   -.733E-05 0.188E-03 0.113E-03
   -.381E+01 0.446E+01 -.103E+03   0.269E+01 -.595E+01 0.101E+03   0.150E+01 0.831E+00 0.253E+01   0.888E-04 0.206E-05 -.336E-03
   -.266E+01 -.645E+01 0.386E+03   0.245E+01 0.608E+01 -.386E+03   0.211E+00 0.373E+00 -.543E-01   0.276E-04 0.111E-03 0.440E-03
   -.206E+02 0.964E+01 -.282E+03   0.186E+02 -.111E+02 0.281E+03   0.205E+01 0.144E+01 0.112E+01   -.383E-04 0.172E-04 -.110E-03
   -.278E+02 0.235E+02 -.558E+03   0.314E+02 -.228E+02 0.556E+03   -.356E+01 -.703E+00 0.218E+01   0.298E-04 0.184E-03 0.705E-03
   -.183E+01 0.711E+02 -.574E+03   -.295E+00 -.697E+02 0.572E+03   0.214E+01 -.137E+01 0.279E+01   -.626E-04 -.109E-03 0.684E-03
   0.190E+02 -.123E+02 -.559E+03   -.165E+02 0.140E+02 0.558E+03   -.271E+01 -.156E+01 0.495E+00   -.901E-04 0.265E-03 0.101E-02
   0.767E+02 -.484E+02 0.903E+03   -.966E+02 0.415E+02 -.929E+03   0.198E+02 0.691E+01 0.256E+02   0.554E-04 -.320E-03 -.267E-03
   0.511E+02 -.238E+02 -.116E+03   -.615E+02 0.359E+02 0.129E+03   0.104E+02 -.122E+02 -.125E+02   -.269E-03 -.202E-03 -.471E-03
   0.108E+03 0.540E+01 0.459E+03   -.132E+03 -.711E+01 -.458E+03   0.240E+02 0.171E+01 -.227E+00   0.687E-05 -.981E-04 0.581E-03
   0.912E+02 0.985E+02 -.341E+03   -.101E+03 -.108E+03 0.322E+03   0.980E+01 0.988E+01 0.193E+02   -.651E-04 -.460E-03 0.159E-03
   -.377E+02 0.794E+02 0.864E+03   0.312E+02 -.109E+03 -.849E+03   0.656E+01 0.291E+02 -.144E+02   0.613E-04 -.796E-04 -.503E-03
   -.615E+02 -.288E+02 0.713E+02   0.800E+02 0.385E+02 -.803E+02   -.184E+02 -.982E+01 0.893E+01   -.178E-03 -.200E-03 -.568E-03
   -.857E+02 0.648E+01 0.448E+03   0.107E+03 -.905E+01 -.448E+03   -.211E+02 0.250E+01 -.521E-01   0.883E-05 -.123E-03 0.626E-03
   0.358E+02 -.268E+02 -.619E+03   -.295E+02 0.137E+02 0.635E+03   -.621E+01 0.130E+02 -.151E+02   0.146E-04 0.292E-03 0.634E-03
   0.167E+02 0.975E+02 0.709E+03   -.204E+02 -.121E+03 -.714E+03   0.369E+01 0.230E+02 0.439E+01   -.493E-04 -.537E-05 0.581E-03
   0.640E+02 -.113E+02 -.902E+02   -.778E+02 0.869E+01 0.747E+02   0.134E+02 0.200E+01 0.167E+02   0.250E-03 -.273E-04 -.813E-03
   0.168E+02 -.936E+02 0.642E+03   -.186E+02 0.115E+03 -.637E+03   0.176E+01 -.212E+02 -.441E+01   -.102E-03 -.127E-03 0.503E-03
   0.469E+02 -.947E+02 -.327E+03   -.516E+02 0.113E+03 0.343E+03   0.477E+01 -.178E+02 -.162E+02   -.189E-03 -.711E-04 -.512E-03
   -.212E+02 0.980E+02 0.160E+03   0.281E+02 -.120E+03 -.151E+03   -.681E+01 0.217E+02 -.895E+01   0.106E-04 -.773E-04 -.118E-03
   0.757E+02 0.885E+02 -.863E+03   -.787E+02 -.721E+02 0.893E+03   0.308E+01 -.163E+02 -.301E+02   0.212E-03 -.407E-03 0.680E-03
   -.255E+02 -.453E+02 0.304E+03   0.321E+02 0.585E+02 -.314E+03   -.654E+01 -.132E+02 0.107E+02   -.803E-04 -.198E-03 0.118E-03
   -.552E+02 0.110E+03 -.959E+03   0.578E+02 -.116E+03 0.982E+03   -.261E+01 0.667E+01 -.229E+02   0.119E-04 0.157E-03 0.751E-03
   0.901E+02 -.466E+02 0.893E+03   -.116E+03 0.421E+02 -.913E+03   0.262E+02 0.445E+01 0.205E+02   0.235E-03 -.384E-03 0.287E-05
   0.723E+02 -.457E+02 -.685E+02   -.876E+02 0.549E+02 0.778E+02   0.150E+02 -.900E+01 -.981E+01   -.117E-03 0.194E-03 -.548E-03
   0.103E+03 -.292E+00 0.456E+03   -.127E+03 -.117E+01 -.456E+03   0.241E+02 0.151E+01 -.426E+00   0.397E-04 0.128E-03 0.620E-03
   -.657E+02 -.159E+02 -.449E+03   0.836E+02 0.472E+01 0.437E+03   -.179E+02 0.112E+02 0.114E+02   0.592E-04 0.485E-03 0.271E-03
   -.456E+02 0.852E+02 0.861E+03   0.398E+02 -.114E+03 -.845E+03   0.583E+01 0.288E+02 -.158E+02   0.140E-03 0.353E-03 -.643E-03
   -.518E+02 -.413E+02 0.600E+02   0.664E+02 0.518E+02 -.708E+02   -.146E+02 -.103E+02 0.108E+02   -.163E-03 0.198E-03 -.269E-03
   -.892E+02 0.392E+01 0.448E+03   0.111E+03 -.565E+01 -.447E+03   -.219E+02 0.171E+01 -.168E+00   -.866E-05 0.536E-04 0.668E-03
   -.629E+02 0.767E+02 -.702E+03   0.831E+02 -.843E+02 0.719E+03   -.202E+02 0.762E+01 -.169E+02   -.774E-05 -.168E-03 0.474E-03
   0.991E+01 0.948E+02 0.694E+03   -.121E+02 -.118E+03 -.697E+03   0.224E+01 0.232E+02 0.250E+01   -.600E-04 0.289E-03 0.525E-03
   0.487E+02 0.302E+02 -.144E+03   -.606E+02 -.335E+02 0.127E+03   0.122E+02 0.327E+01 0.172E+02   0.135E-03 0.761E-04 -.404E-03
   0.183E+02 -.985E+02 0.648E+03   -.200E+02 0.120E+03 -.644E+03   0.163E+01 -.211E+02 -.374E+01   -.140E-03 0.119E-03 0.427E-03
   0.568E+02 0.207E+02 -.405E+03   -.686E+02 -.210E+02 0.421E+03   0.118E+02 0.355E+00 -.163E+02   -.113E-03 0.103E-03 -.302E-03
   -.356E+02 0.763E+02 0.132E+03   0.450E+02 -.955E+02 -.118E+03   -.933E+01 0.191E+02 -.132E+02   0.322E-04 0.120E-03 -.139E-03
   -.413E+02 -.395E+02 0.346E+03   0.521E+02 0.500E+02 -.362E+03   -.109E+02 -.104E+02 0.159E+02   -.478E-04 0.482E-04 0.269E-03
   -.104E+03 -.611E+02 -.959E+03   0.114E+03 0.687E+02 0.984E+03   -.101E+02 -.762E+01 -.252E+02   0.108E-03 0.251E-03 0.148E-02
   0.683E+02 -.482E+02 0.910E+03   -.897E+02 0.415E+02 -.934E+03   0.214E+02 0.665E+01 0.249E+02   0.559E-04 -.299E-03 -.177E-03
   0.527E+02 -.162E+02 -.116E+03   -.659E+02 0.300E+02 0.130E+03   0.132E+02 -.138E+02 -.143E+02   0.268E-03 -.234E-03 -.598E-03
   0.599E+02 0.410E+02 0.546E+03   -.762E+02 -.518E+02 -.558E+03   0.162E+02 0.108E+02 0.122E+02   0.872E-04 -.910E-04 0.725E-03
   -.218E+02 0.110E+03 -.354E+03   0.116E+02 -.124E+03 0.336E+03   0.102E+02 0.139E+02 0.185E+02   0.230E-03 -.356E-03 -.167E-03
   -.579E+02 0.822E+02 0.857E+03   0.546E+02 -.111E+03 -.841E+03   0.332E+01 0.289E+02 -.166E+02   0.267E-03 -.149E-03 -.344E-03
   -.790E+02 -.454E+02 0.118E+03   0.970E+02 0.569E+02 -.132E+03   -.180E+02 -.115E+02 0.136E+02   0.649E-04 -.171E-03 -.520E-03
   -.327E+02 0.437E+02 0.345E+03   0.399E+02 -.561E+02 -.330E+03   -.715E+01 0.123E+02 -.156E+02   -.155E-04 -.125E-03 0.452E-03
   -.859E+02 -.104E+03 -.496E+03   0.965E+02 0.127E+03 0.490E+03   -.106E+02 -.234E+02 0.615E+01   -.160E-03 -.362E-04 0.391E-03
   0.101E+00 0.701E+02 0.697E+03   0.327E+00 -.869E+02 -.701E+03   -.382E+00 0.167E+02 0.369E+01   0.688E-04 -.102E-03 0.525E-03
   0.744E+01 0.640E+02 -.126E+03   -.119E+02 -.806E+02 0.112E+03   0.553E+01 0.162E+02 0.124E+02   -.275E-03 -.229E-03 -.330E-03
   0.541E+01 -.822E+02 0.644E+03   -.823E+01 0.102E+03 -.639E+03   0.278E+01 -.197E+02 -.486E+01   0.390E-04 -.182E-03 0.627E-03
   -.875E+01 -.143E+03 -.315E+03   0.113E+01 0.164E+03 0.329E+03   0.762E+01 -.210E+02 -.135E+02   0.250E-03 0.273E-04 -.477E-03
   -.313E+02 0.592E+02 0.148E+03   0.365E+02 -.743E+02 -.136E+03   -.527E+01 0.152E+02 -.118E+02   -.267E-04 -.436E-04 0.264E-04
   0.148E+02 0.213E+03 -.911E+03   -.206E+02 -.237E+03 0.926E+03   0.583E+01 0.246E+02 -.155E+02   -.125E-03 -.425E-03 0.799E-03
   -.146E+02 -.615E+02 0.291E+03   0.180E+02 0.778E+02 -.300E+03   -.332E+01 -.163E+02 0.909E+01   0.867E-04 -.150E-03 0.138E-03
   0.750E+02 0.112E+03 -.101E+04   -.885E+02 -.114E+03 0.104E+04   0.135E+02 0.136E+01 -.298E+02   0.979E-04 -.439E-03 0.134E-02
   0.702E+02 -.467E+02 0.905E+03   -.924E+02 0.408E+02 -.929E+03   0.222E+02 0.588E+01 0.240E+02   -.495E-04 -.394E-03 0.779E-04
   0.470E+02 -.596E+02 -.109E+03   -.582E+02 0.718E+02 0.124E+03   0.109E+02 -.121E+02 -.154E+02   0.256E-03 0.220E-03 -.672E-03
   0.623E+02 0.447E+02 0.564E+03   -.782E+02 -.567E+02 -.578E+03   0.159E+02 0.120E+02 0.140E+02   0.584E-04 0.885E-04 0.793E-03
   -.384E+02 0.606E+00 -.497E+03   0.435E+02 -.155E+02 0.486E+03   -.500E+01 0.149E+02 0.109E+02   -.157E-03 0.341E-03 0.462E-03
   -.555E+02 0.822E+02 0.857E+03   0.511E+02 -.111E+03 -.840E+03   0.441E+01 0.289E+02 -.165E+02   0.151E-03 0.373E-03 -.415E-03
   -.600E+02 -.364E+02 0.814E+02   0.751E+02 0.484E+02 -.945E+02   -.151E+02 -.119E+02 0.130E+02   0.842E-05 0.158E-03 -.203E-03
   -.509E+02 0.348E+02 0.360E+03   0.615E+02 -.466E+02 -.346E+03   -.106E+02 0.118E+02 -.133E+02   0.157E-04 0.133E-03 0.520E-03
   -.105E+03 0.594E+02 -.652E+03   0.123E+03 -.673E+02 0.660E+03   -.181E+02 0.799E+01 -.765E+01   -.990E-04 -.257E-03 0.100E-03
   0.460E+01 0.490E+02 0.702E+03   -.466E+01 -.641E+02 -.706E+03   0.116E+00 0.150E+02 0.391E+01   0.829E-04 0.340E-03 0.416E-03
   0.433E+02 0.616E+02 -.176E+03   -.568E+02 -.765E+02 0.161E+03   0.129E+02 0.154E+02 0.172E+02   -.562E-04 0.252E-03 -.496E-03
   0.109E+01 -.922E+02 0.656E+03   -.327E+01 0.113E+03 -.652E+03   0.213E+01 -.205E+02 -.387E+01   0.677E-04 0.145E-03 0.495E-03
   0.257E+02 0.180E+02 -.390E+03   -.362E+02 -.120E+02 0.403E+03   0.105E+02 -.603E+01 -.122E+02   0.131E-03 -.107E-04 -.277E-03
   -.361E+02 0.226E+02 0.128E+03   0.459E+02 -.300E+02 -.114E+03   -.978E+01 0.743E+01 -.144E+02   -.893E-04 0.123E-03 0.102E-05
   0.371E+02 -.829E+02 -.606E+03   -.455E+02 0.792E+02 0.580E+03   0.851E+01 0.369E+01 0.257E+02   0.941E-04 0.557E-03 0.121E-02
   -.230E+02 -.529E+02 0.302E+03   0.286E+02 0.660E+02 -.314E+03   -.562E+01 -.131E+02 0.114E+02   0.693E-04 0.977E-04 0.289E-03
   0.922E+02 -.144E+03 -.862E+03   -.103E+03 0.157E+03 0.880E+03   0.113E+02 -.134E+02 -.178E+02   -.174E-03 0.542E-03 0.157E-02
   -.143E+01 0.986E+02 -.965E+03   0.602E+01 -.104E+03 0.985E+03   -.452E+01 0.577E+01 -.200E+02   -.110E-03 0.671E-04 0.154E-02
   0.606E+01 0.175E+02 -.477E+03   -.290E+02 0.208E+01 0.469E+03   0.229E+02 -.196E+02 0.799E+01   0.165E-03 -.292E-03 0.375E-03
   -.735E+02 -.165E+03 -.949E+03   0.974E+02 0.155E+03 0.977E+03   -.239E+02 0.898E+01 -.284E+02   -.302E-03 -.306E-03 0.799E-03
   -.920E+02 0.895E+01 -.926E+03   0.114E+03 0.220E+02 0.935E+03   -.223E+02 -.310E+02 -.939E+01   -.111E-03 0.207E-03 0.178E-02
   0.994E+02 -.160E+03 -.739E+03   -.111E+03 0.188E+03 0.717E+03   0.117E+02 -.275E+02 0.224E+02   0.122E-03 0.308E-03 0.142E-02
   -.426E+02 -.247E+02 -.930E+03   0.161E+02 0.319E+02 0.956E+03   0.265E+02 -.716E+01 -.260E+02   -.140E-03 0.219E-03 0.143E-02
   0.134E+03 -.888E+02 -.716E+03   -.169E+03 0.956E+02 0.747E+03   0.342E+02 -.656E+01 -.321E+02   -.636E-03 0.197E-03 0.105E-02
   -.121E+02 -.496E+02 0.134E+03   0.142E+02 0.565E+02 -.133E+03   -.212E+01 -.686E+01 -.533E+00   -.140E-04 -.717E-04 -.523E-04
   -.436E+02 -.176E+02 0.210E+03   0.474E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.708E+01   0.334E-05 -.190E-04 -.140E-03
   -.196E+02 -.466E+02 0.140E+03   0.227E+02 0.532E+02 -.140E+03   -.307E+01 -.656E+01 0.131E+00   0.707E-05 -.347E-04 -.354E-04
   -.430E+02 -.137E+02 0.210E+03   0.467E+02 0.157E+02 -.217E+03   -.373E+01 -.196E+01 0.721E+01   0.226E-04 0.566E-04 -.215E-03
   -.145E+02 -.493E+02 0.135E+03   0.167E+02 0.560E+02 -.135E+03   -.229E+01 -.675E+01 -.475E+00   0.349E-05 -.484E-04 -.343E-04
   -.410E+02 -.153E+02 0.212E+03   0.443E+02 0.174E+02 -.220E+03   -.327E+01 -.211E+01 0.739E+01   0.608E-05 -.473E-04 -.607E-04
   -.170E+02 -.484E+02 0.136E+03   0.196E+02 0.551E+02 -.136E+03   -.259E+01 -.670E+01 -.325E+00   -.197E-04 -.167E-04 -.121E-04
   -.419E+02 -.148E+02 0.212E+03   0.453E+02 0.167E+02 -.219E+03   -.338E+01 -.199E+01 0.737E+01   0.798E-05 0.641E-04 -.134E-03
   -.353E+02 0.363E+02 -.270E+02   0.412E+02 -.390E+02 0.227E+02   -.593E+01 0.266E+01 0.430E+01   0.284E-04 -.549E-04 -.157E-04
   0.441E+02 0.549E+02 -.983E+02   -.499E+02 -.596E+02 0.951E+02   0.581E+01 0.465E+01 0.318E+01   -.206E-04 -.946E-04 0.448E-04
   0.439E+02 -.787E+02 -.146E+03   -.486E+02 0.856E+02 0.146E+03   0.465E+01 -.689E+01 0.441E+00   -.889E-04 -.415E-04 0.137E-03
   -.238E+02 0.753E+02 -.164E+03   0.261E+02 -.831E+02 0.165E+03   -.234E+01 0.780E+01 -.575E+00   0.372E-04 0.368E-05 0.271E-03
   0.338E+02 0.266E+01 -.201E+03   -.380E+02 -.577E+01 0.208E+03   0.423E+01 0.311E+01 -.644E+01   0.151E-05 0.250E-04 0.340E-03
   -.912E+02 0.106E+01 -.161E+03   0.996E+02 -.106E+01 0.162E+03   -.827E+01 0.763E-01 -.115E+01   -.469E-04 0.439E-04 0.180E-03
   -.622E+02 0.240E+01 -.134E+03   0.705E+02 -.450E+01 0.136E+03   -.807E+01 0.202E+01 -.118E+01   -.152E-03 0.403E-04 0.136E-03
   0.277E+02 -.299E+02 -.654E+02   -.286E+02 0.304E+02 0.583E+02   0.631E+00 -.472E+00 0.778E+01   -.869E-04 0.528E-04 0.299E-03
 -----------------------------------------------------------------------------------------------
   -.141E+03 -.362E+02 0.100E+03   -.178E-13 0.924E-13 0.327E-12   0.141E+03 0.363E+02 -.100E+03   -.378E-03 0.528E-03 0.239E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.24038      1.25116      9.04017         0.040688      0.112562      0.016820
      3.63426      1.19171      7.19257        -0.080677     -0.055502     -0.100250
      2.91827      0.85025     14.23699        -0.005115      0.001089     -0.014625
      0.97123      3.85722      3.50329        -0.010845     -0.026820     -0.043508
      0.90298      3.70573     10.83359        -0.049811      0.537935     -0.603568
      3.41744      3.59745      5.35298        -0.004913      0.013295     -0.098649
      3.35626      3.36140     12.55878        -0.056615     -0.048554     -0.003184
      1.24822      6.13428      8.94548        -0.105743     -0.190864      0.230240
      3.69168      6.06675      7.18110        -0.044274      0.003798      0.024700
      3.28929      5.74563     14.50148        -0.001170     -0.056306     -0.010146
      1.09875      8.71490      3.43082        -0.001491     -0.013282     -0.057843
      0.85291      8.51974     10.85694         0.469622     -0.385702     -0.034161
      3.49687      8.47842      5.34982        -0.015321     -0.037597     -0.102818
      3.37638      8.14968     12.63454        -0.036946      0.078106      0.011736
      6.08082      1.67149      9.05690         0.023768     -0.042099     -0.247762
      8.46497      0.94761      7.21716         0.068154     -0.032137     -0.138589
      7.93329      1.20014     14.45543         0.003766      0.002989      0.024847
      5.80672      3.57953      3.47663         0.042678     -0.014145     -0.031056
      5.83939      4.12208     10.79654        -0.251384      0.870555     -0.205913
      8.24510      3.37049      5.37307         0.018075      0.064902     -0.102019
      8.17293      3.45735     12.55799         0.003462      0.002869      0.008674
      6.15272      6.59847      9.01979        -0.057749     -0.093501      0.089320
      8.52731      5.87548      7.14392         0.072039      0.016322      0.007239
      8.01851      6.37518     15.20033        -0.056271     -0.022143     -0.011978
      5.87792      8.45681      3.45466         0.041287     -0.007705     -0.020100
      5.74215      8.99612     10.84903         0.380133     -0.660144      0.571013
      8.34349      8.26946      5.30158        -0.000169      0.008549     -0.125373
      8.20653      8.35858     12.75406         0.025911     -0.034619      0.005820
      9.42615      3.77119     15.24808        -0.011035     -0.013005      0.013122
      5.27911      2.06789     15.16478         0.018126      0.040889     -0.014676
      5.61756      4.95879     16.20812        -0.122062      0.062937     -0.181361
      0.68906      0.15158      2.41805        -0.010951     -0.018687      0.026446
      0.78567      0.28331     10.26951        -0.076743     -0.057908      0.071309
      2.92915      2.34931      6.28508         0.006120      0.001121      0.045606
      2.89551      1.80787     12.90755        -0.016831      0.015218      0.034516
      1.49618      2.62137      2.51760         0.004035      0.040004      0.017564
      1.51343      2.69829      9.71899        -0.031010     -0.182305     -0.074429
      4.06631      4.77389      6.27283         0.022983     -0.068086     -0.001937
      3.49510      4.24373     13.93046         0.083899     -0.005502      0.037778
      4.52441      3.01355      4.30959         0.028799     -0.022732      0.021242
      4.36128      3.65678     11.25752        -0.441156     -0.652261      1.121250
      2.16173      4.24702      4.55125        -0.035536      0.019744      0.028438
      1.93023      3.97051     12.02518         0.018701      0.021477     -0.010955
      2.59657      0.68791      8.34404         0.014591     -0.006330      0.000356
      1.44181      0.68695     14.90540         0.019340     -0.002250      0.015960
      0.12807      1.41329      7.87155        -0.026538      0.021046     -0.002796
      8.71958      2.26477     15.44159         0.023231     -0.006113     -0.020372
      0.48642      5.07362      2.56712        -0.004939     -0.018846      0.031442
      0.68239      5.13945     10.10047        -0.292201      0.163504     -0.476126
      2.99592      7.23511      6.28094        -0.012646      0.046807     -0.000558
      3.77383      6.71096     13.26799        -0.000601     -0.044464     -0.033387
      1.60715      7.43449      2.49554         0.002867      0.005409      0.028832
      1.39514      7.58721      9.65202        -0.061413      0.130007     -0.050536
      4.10124      9.67208      6.28252         0.021005     -0.019516      0.034967
      3.64671      9.20181     13.84258        -0.003527      0.024529      0.005359
      4.63566      7.89038      4.34491         0.010368      0.003906      0.040237
      4.27747      8.48321     11.32740         0.203835     -0.045121     -0.075456
      2.26703      9.11407      4.49902        -0.012446      0.025394      0.042230
      1.82214      8.34394     12.16529         0.010333      0.048031     -0.003376
      2.69151      5.62938      8.39388         0.068110      0.018040     -0.066405
      0.27148      6.26216      7.65740        -0.017534      0.059121     -0.080223
      9.02036      5.23341     15.92834        -0.044109     -0.023265     -0.026166
      5.42859      9.62889      2.44543         0.011843     -0.013931      0.018962
      5.59987      0.78541     10.34024         0.073736     -0.063451      0.266079
      7.95691      1.90265      6.00586        -0.025967      0.017788      0.052275
      7.65279      1.97864     13.04012        -0.010364     -0.003816      0.000105
      6.33020      2.31104      2.53359        -0.014502      0.025833      0.014424
      6.41125      3.16724      9.60722         0.084332     -0.051732      0.211695
      8.55761      4.33848      6.64003        -0.013975     -0.087064     -0.025500
      9.01860      4.18316     13.72099         0.022377      0.000502      0.003852
      9.49345      3.21236      4.35201         0.045345     -0.033640      0.011677
      9.21417      3.18482     11.40914         1.089967     -0.324742     -1.750496
      6.97112      3.95283      4.55476        -0.038412      0.012438      0.023346
      6.87574      4.25138     12.05030        -0.004189      0.001514     -0.000214
      7.38561      0.95345      8.42688        -0.096350      0.026872      0.095385
      6.50323      0.93809     15.23039        -0.008331     -0.002021     -0.043588
      4.94423      1.81539      7.91366         0.084062      0.016213      0.102250
      3.81127      1.45993     15.48362        -0.011878      0.004387     -0.028615
      5.39188      4.76836      2.47371        -0.006176     -0.005883     -0.001118
      5.71996      5.64559     10.25988        -0.202382      0.060574     -0.332972
      8.04192      6.78240      5.88734        -0.034379      0.038214      0.011595
      8.25301      7.01523     13.69525         0.023837     -0.001046      0.006259
      6.37031      7.17392      2.51569         0.011900      0.021508      0.020234
      6.31022      8.09821      9.62411        -0.008943      0.138652     -0.028590
      8.65981      9.20799      6.59356         0.011916     -0.016240      0.033440
      8.64752      9.55187     13.90717        -0.000568      0.011234     -0.029833
      9.59077      8.13619      4.28109         0.057472     -0.027423      0.028745
      9.11864      8.07752     11.38299        -0.605360      0.569163      1.472470
      7.07350      8.86620      4.48648        -0.048090      0.039550      0.008753
      6.75217      8.83253     12.16355         0.022067      0.008580      0.026602
      7.55532      6.06459      8.42570        -0.029866     -0.004950      0.008123
      6.61354      5.55071     15.05540         0.028024      0.019247     -0.040199
      5.06044      6.64361      7.82687         0.017059      0.024799     -0.033508
      4.19076      5.71203     15.89303         0.159213     -0.025113      0.081673
      5.56012      3.32591     16.13973         0.061268      0.022594     -0.041175
      5.23846      2.52842     13.57677         0.003408     -0.070478     -0.015388
      8.05187      7.53752     16.35437        -0.040400     -0.079793     -0.047318
      1.20751      3.55653     15.75025         0.016821     -0.021377      0.007780
      1.81571      6.32250     14.88059        -0.069110     -0.016048     -0.017708
      6.16805      5.31752     17.70968        -0.012532      0.024445     -0.053269
      3.88448      6.35536     18.66641        -0.482533      0.292384     -0.392260
      0.99677      1.09538      2.51430         0.003761     -0.014983     -0.014994
      1.93781      2.90544      1.70088         0.007944     -0.015095     -0.008094
      0.92650      5.96792      2.56807         0.010677      0.010878     -0.013478
      2.03831      7.68318      1.66149         0.000916     -0.017148      0.000481
      5.76374      0.82128      2.53251         0.003475     -0.014479     -0.029365
      6.70644      2.57656      1.67841        -0.000019     -0.011536      0.000360
      5.76637      5.69054      2.53888         0.013432      0.017569     -0.013281
      6.75992      7.42664      1.66255         0.003828     -0.020274      0.002070
      5.99848      2.18297     13.05591        -0.009153      0.003507     -0.047906
      0.75310      0.12446     14.49739         0.025863      0.005018     -0.002850
      7.49992      8.33219     16.27113        -0.019585     -0.044483     -0.054745
      1.46641      2.61411     15.80527         0.033559     -0.014179      0.010351
      1.33990      5.93994     15.63825         0.040535      0.004697      0.111784
      7.13321      5.29878     17.81136         0.119151      0.066723      0.098162
      4.81904      6.12414     18.78338         0.216138     -0.085622      0.190845
      3.83366      6.40829     17.68108        -0.257015      0.049021      0.609923
 -----------------------------------------------------------------------------------
    total drift:                                0.035400      0.070067      0.004398


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -846.9994088569 eV

  energy  without entropy=     -847.0110047213  energy(sigma->0) =     -847.00327415
 


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




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



volume of typ            1:     8.0 %

volume of typ            2:     5.1 %

volume of typ            3:     0.1 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.618   0.980   0.516   2.115
    2        0.619   0.978   0.513   2.110
    3        0.631   0.985   0.501   2.117
    4        0.627   0.982   0.503   2.113
    5        0.625   0.998   0.530   2.152
    6        0.619   0.975   0.509   2.103
    7        0.604   0.925   0.472   2.002
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.623   0.970   0.494   2.087
   11        0.627   0.983   0.505   2.115
   12        0.619   0.979   0.514   2.112
   13        0.619   0.975   0.508   2.102
   14        0.622   0.983   0.514   2.119
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.620   0.952   0.477   2.050
   18        0.629   0.982   0.501   2.112
   19        0.622   0.986   0.518   2.126
   20        0.617   0.981   0.519   2.118
   21        0.636   1.031   0.557   2.225
   22        0.619   0.988   0.526   2.134
   23        0.621   0.989   0.524   2.133
   24        0.619   0.943   0.466   2.028
   25        0.629   0.982   0.500   2.112
   26        0.615   0.965   0.501   2.080
   27        0.617   0.981   0.518   2.116
   28        0.602   0.903   0.442   1.948
   29        0.625   0.959   0.476   2.060
   30        0.628   0.978   0.494   2.101
   31        0.626   0.972   0.491   2.088
   32        1.239   2.972   0.009   4.220
   33        1.232   2.999   0.005   4.236
   34        1.235   2.987   0.006   4.227
   35        1.237   2.977   0.006   4.219
   36        1.238   2.973   0.010   4.220
   37        1.234   2.999   0.006   4.239
   38        1.233   2.996   0.005   4.234
   39        1.235   3.003   0.006   4.243
   40        1.235   2.990   0.006   4.230
   41        1.234   2.979   0.005   4.218
   42        1.234   2.991   0.005   4.230
   43        1.238   3.006   0.006   4.250
   44        1.235   2.991   0.006   4.232
   45        1.238   2.973   0.010   4.221
   46        1.230   3.004   0.005   4.240
   47        1.236   2.959   0.006   4.201
   48        1.239   2.971   0.009   4.220
   49        1.232   3.001   0.005   4.238
   50        1.235   2.988   0.006   4.228
   51        1.235   2.989   0.006   4.229
   52        1.238   2.972   0.010   4.219
   53        1.233   3.003   0.005   4.241
   54        1.233   2.993   0.005   4.231
   55        1.241   2.990   0.007   4.238
   56        1.235   2.991   0.006   4.231
   57        1.233   2.999   0.005   4.237
   58        1.234   2.992   0.005   4.231
   59        1.233   2.990   0.005   4.228
   60        1.236   2.989   0.006   4.231
   61        1.233   3.001   0.005   4.239
   62        1.242   2.947   0.006   4.195
   63        1.240   2.971   0.009   4.219
   64        1.235   2.992   0.006   4.233
   65        1.234   2.997   0.006   4.236
   66        1.242   2.994   0.007   4.243
   67        1.238   2.973   0.010   4.221
   68        1.236   2.988   0.006   4.230
   69        1.233   3.002   0.005   4.240
   70        1.241   2.996   0.007   4.244
   71        1.230   3.006   0.005   4.240
   72        1.233   3.021   0.006   4.260
   73        1.232   2.996   0.005   4.233
   74        1.237   2.997   0.006   4.241
   75        1.232   3.005   0.005   4.242
   76        1.241   2.954   0.007   4.202
   77        1.231   3.005   0.005   4.241
   78        1.244   2.968   0.008   4.220
   79        1.239   2.972   0.009   4.220
   80        1.234   3.001   0.005   4.241
   81        1.235   2.994   0.006   4.235
   82        1.230   2.977   0.005   4.212
   83        1.238   2.973   0.010   4.220
   84        1.234   2.998   0.006   4.237
   85        1.232   2.999   0.005   4.236
   86        1.234   2.950   0.005   4.188
   87        1.229   3.009   0.004   4.242
   88        1.239   2.962   0.006   4.207
   89        1.233   2.995   0.005   4.233
   90        1.229   2.978   0.004   4.212
   91        1.231   3.008   0.005   4.244
   92        1.241   2.981   0.007   4.229
   93        1.231   3.007   0.005   4.242
   94        1.237   2.972   0.006   4.215
   95        1.233   2.993   0.005   4.231
   96        1.244   2.985   0.010   4.240
   97        1.243   2.956   0.010   4.209
   98        1.245   2.959   0.011   4.216
   99        1.242   2.965   0.010   4.218
  100        1.242   2.967   0.011   4.219
  101        1.250   2.935   0.015   4.200
  102        0.138   0.006   0.000   0.145
  103        0.153   0.006   0.000   0.159
  104        0.138   0.006   0.000   0.145
  105        0.152   0.006   0.000   0.159
  106        0.138   0.006   0.000   0.145
  107        0.153   0.006   0.000   0.159
  108        0.138   0.006   0.000   0.145
  109        0.153   0.006   0.000   0.159
  110        0.146   0.006   0.000   0.153
  111        0.147   0.006   0.000   0.153
  112        0.152   0.006   0.000   0.158
  113        0.148   0.006   0.000   0.154
  114        0.151   0.006   0.000   0.157
  115        0.152   0.006   0.000   0.158
  116        0.157   0.006   0.000   0.164
  117        0.153   0.006   0.000   0.158
--------------------------------------------------
tot         108.14  239.34   16.13  363.61
 

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

   base      :      30000. kBytes
   nonlr-proj:      12076. kBytes
   fftplans  :      26030. kBytes
   grid      :      58576. kBytes
   one-center:        359. kBytes
   wavefun   :     299101. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1058.993
                            User time (sec):      868.251
                          System time (sec):      190.742
                         Elapsed time (sec):     1059.241
  
                   Maximum memory used (kb):      944176.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       304087
                          Major page faults:            0
                 Voluntary context switches:        22822