./iterations/neb0_image03_iter15_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)

Status: running
 vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex                        
  
 MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
 com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
 6685
 
 This VASP executable licensed from Materials Design, Inc.
 
 executed on                        Lin64 date 2025.07.01  00:18:04
 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  0.303  0.088  0.609-  55 1.62  45 1.63  35 1.64  78 1.64
   4  0.100  0.396  0.150-  48 1.61  71 1.62  42 1.63  36 1.67
   5  0.093  0.380  0.462-  43 1.59  37 1.62  49 1.63  72 1.63
   6  0.351  0.369  0.228-  42 1.63  38 1.63  40 1.63  34 1.63
   7  0.344  0.346  0.536-  43 1.64  39 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  0.330  0.591  0.618-  39 1.61  99 1.64  51 1.64  94 1.70
  11  0.113  0.894  0.146-  32 1.61  87 1.62  58 1.63  52 1.67
  12  0.088  0.874  0.463-  53 1.62  33 1.62  88 1.63  59 1.63
  13  0.359  0.870  0.228-  58 1.62  56 1.63  54 1.63  50 1.63
  14  0.345  0.839  0.539-  57 1.62  51 1.62  55 1.63  59 1.63
  15  0.624  0.172  0.387-  75 1.62  77 1.62  68 1.63  64 1.63
  16  0.869  0.097  0.308-  46 1.62  75 1.62  85 1.62  65 1.62
  17  0.814  0.121  0.617-  66 1.64  76 1.65  47 1.65  86 1.66
  18  0.596  0.367  0.148-  79 1.61  73 1.63  40 1.63  67 1.67
  19  0.599  0.423  0.461-  41 1.62  80 1.62  74 1.63  68 1.63
  20  0.846  0.346  0.229-  71 1.62  73 1.62  65 1.62  69 1.62
  21  0.837  0.353  0.536-  72 1.58  74 1.60  70 1.61  66 1.64
  22  0.631  0.677  0.385-  91 1.61  93 1.62  80 1.62  84 1.62
  23  0.875  0.603  0.305-  69 1.62  91 1.62  61 1.62  81 1.62
  24  0.818  0.656  0.651-  92 1.63  97 1.64  82 1.66  62 1.68
  25  0.603  0.868  0.147-  63 1.61  56 1.63  89 1.63  83 1.66
  26  0.589  0.923  0.463-  84 1.62  64 1.62  57 1.62  90 1.66
  27  0.856  0.849  0.226-  87 1.62  89 1.62  81 1.63  85 1.63
  28  0.841  0.855  0.545-  82 1.64  90 1.64  88 1.68  86 1.72
  29  0.965  0.387  0.651-  98 1.63  70 1.63  62 1.66  47 1.67
  30  0.543  0.215  0.649-  95 1.62  78 1.63  96 1.65  76 1.67
  31  0.571  0.511  0.699-  92 1.64  95 1.65  94 1.69 100 1.70
  32  0.071  0.016  0.103- 102 1.00  11 1.61
  33  0.081  0.029  0.438-  12 1.62   1 1.63
  34  0.301  0.241  0.268-   2 1.63   6 1.63
  35  0.301  0.186  0.552-   3 1.64   7 1.66
  36  0.154  0.269  0.107- 103 0.97   4 1.67
  37  0.155  0.277  0.415-   1 1.62   5 1.62
  38  0.417  0.490  0.268-   9 1.62   6 1.63
  39  0.358  0.437  0.595-  10 1.61   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  0.197  0.407  0.513-   5 1.59   7 1.64
  44  0.266  0.071  0.356-   1 1.63   2 1.63
  45  0.152  0.070  0.638- 111 0.98   3 1.63
  46  0.013  0.145  0.336-  16 1.62   1 1.62
  47  0.897  0.230  0.658-  17 1.65  29 1.67
  48  0.050  0.521  0.110- 104 1.00   4 1.61
  49  0.070  0.527  0.431-   5 1.63   8 1.63
  50  0.307  0.742  0.268-   9 1.63  13 1.63
  51  0.378  0.687  0.564-  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  0.376  0.944  0.591-   3 1.62  14 1.63
  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  0.186  0.864  0.520-  12 1.63  14 1.63
  60  0.276  0.578  0.358-   8 1.63   9 1.63
  61  0.028  0.643  0.327-  23 1.62   8 1.62
  62  0.923  0.537  0.679-  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  0.200  0.556-  21 1.64  17 1.64
  67  0.650  0.237  0.108- 107 0.97  18 1.67
  68  0.658  0.325  0.410-  15 1.63  19 1.63
  69  0.878  0.445  0.283-  23 1.62  20 1.62
  70  0.922  0.428  0.586-  21 1.61  29 1.63
  71  0.974  0.330  0.186-  20 1.62   4 1.62
  72  0.946  0.327  0.487-  21 1.58   5 1.63
  73  0.715  0.406  0.194-  20 1.62  18 1.63
  74  0.705  0.436  0.514-  21 1.60  19 1.63
  75  0.758  0.098  0.360-  15 1.62  16 1.62
  76  0.668  0.097  0.651-  17 1.65  30 1.67
  77  0.507  0.186  0.338-  15 1.62   2 1.62
  78  0.393  0.150  0.662-  30 1.63   3 1.64
  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  0.837  0.718  0.585-  28 1.64  24 1.66
  83  0.654  0.736  0.107- 109 0.97  25 1.66
  84  0.648  0.831  0.411-  26 1.62  22 1.62
  85  0.889  0.945  0.281-  16 1.62  27 1.63
  86  0.887  0.978  0.594-  17 1.66  28 1.72
  87  0.984  0.835  0.183-  27 1.62  11 1.62
  88  0.936  0.829  0.486-  12 1.63  28 1.68
  89  0.726  0.910  0.192-  27 1.62  25 1.63
  90  0.692  0.906  0.519-  28 1.64  26 1.66
  91  0.775  0.622  0.360-  22 1.61  23 1.62
  92  0.670  0.579  0.649-  24 1.63  31 1.64
  93  0.519  0.682  0.334-  22 1.62   9 1.62
  94  0.423  0.590  0.679-  31 1.69  10 1.70
  95  0.567  0.342  0.692-  30 1.62  31 1.65
  96  0.541  0.267  0.582- 110 0.98  30 1.65
  97  0.829  0.779  0.699- 112 0.97  24 1.64
  98  0.121  0.366  0.674- 113 0.98  29 1.63
  99  0.172  0.644  0.628- 114 0.97  10 1.64
 100  0.651  0.514  0.763- 115 0.99  31 1.70
 101  0.396  0.669  0.790- 116 0.92 117 0.99
 102  0.102  0.112  0.107-  32 1.00
 103  0.199  0.298  0.073-  36 0.97
 104  0.095  0.612  0.110-  48 1.00
 105  0.209  0.788  0.071-  52 0.97
 106  0.591  0.084  0.108-  63 1.00
 107  0.688  0.264  0.072-  67 0.97
 108  0.592  0.584  0.108-  79 1.00
 109  0.694  0.762  0.071-  83 0.97
 110  0.615  0.226  0.559-  96 0.98
 111  0.082  0.013  0.619-  45 0.98
 112  0.767  0.857  0.695-  97 0.97
 113  0.149  0.270  0.675-  98 0.98
 114  0.123  0.612  0.662-  99 0.97
 115  0.751  0.528  0.769- 100 0.99
 116  0.476  0.622  0.798- 101 0.92
 117  0.373  0.682  0.749- 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
     0.302667510  0.088119840  0.608784260
     0.099671470  0.395842480  0.149536170
     0.092667310  0.380296580  0.462427070
     0.350710730  0.369184480  0.228489360
     0.344139350  0.346250190  0.536235410
     0.128097570  0.629523470  0.381833810
     0.378854250  0.622593460  0.306521930
     0.330066320  0.590863990  0.618083020
     0.112758130  0.894357160  0.146443180
     0.087529420  0.874328690  0.463423810
     0.358862160  0.870088210  0.228354700
     0.344830220  0.839146060  0.539033030
     0.624037550  0.171534420  0.386589610
     0.868708390  0.097247340  0.308061050
     0.814229540  0.121366380  0.616702600
     0.595908050  0.367344790  0.148398230
     0.599261110  0.423024210  0.460845430
     0.846143760  0.345892770  0.229347060
     0.837465500  0.352703020  0.535837070
     0.631416250  0.677160250  0.385005610
     0.875105840  0.602964120  0.304935110
     0.818413920  0.656170320  0.650766790
     0.603214640  0.867870400  0.147460620
     0.589281300  0.923216420  0.463085900
     0.856241350  0.848644390  0.226295450
     0.840527120  0.855486020  0.544567750
     0.964924490  0.386607550  0.650873510
     0.543334520  0.214666250  0.649155940
     0.570628530  0.511117090  0.698619180
     0.070714090  0.015555820  0.103213310
     0.080628660  0.029074540  0.438349610
     0.300600280  0.241095780  0.268275650
     0.300811260  0.186437330  0.552120940
     0.153543980  0.269015060  0.107462500
     0.155313720  0.276908670  0.414850650
     0.417300300  0.489915190  0.267753070
     0.357791830  0.437278680  0.594911980
     0.464312050  0.309261900  0.183952980
     0.447571270  0.375272510  0.480522270
     0.221845310  0.435845830  0.194267980
     0.197388800  0.406926580  0.513495620
     0.266469850  0.070596270  0.356161400
     0.151637190  0.070342980  0.637578620
     0.013143400  0.145037230  0.335993460
     0.896838560  0.229830390  0.658359650
     0.049918470  0.520674400  0.109576520
     0.070029880  0.527430350  0.431134110
     0.307453160  0.742494970  0.268099190
     0.377987970  0.687215250  0.563986340
     0.164932150  0.762956370  0.106521040
     0.143175140  0.778628660  0.411992180
     0.420884690  0.992586500  0.268166750
     0.376098490  0.944424780  0.591365070
     0.475729770  0.809741780  0.185460580
     0.438970980  0.870580210  0.483504980
     0.232650970  0.935321540  0.192038640
     0.185887490  0.863957600  0.519596450
     0.276213680  0.577709010  0.358288880
     0.027860030  0.642646800  0.326852800
     0.922615630  0.536951850  0.679369790
     0.557103240  0.988154500  0.104382000
     0.574680560  0.080601720  0.441368540
     0.816568610  0.195257670  0.256357540
     0.784535140  0.200380880  0.556053340
     0.649630210  0.237167430  0.108145120
     0.657947410  0.325034500  0.410079800
     0.878215430  0.445231650  0.283426820
     0.922239330  0.427778850  0.585799690
     0.974254540  0.329665280  0.185763600
     0.945593960  0.326838710  0.486993970
     0.715403500  0.405654950  0.194417700
     0.704959330  0.435534790  0.514451890
     0.757940430  0.097847130  0.359697430
     0.668231870  0.097392310  0.650757570
     0.507396410  0.186302410  0.337791170
     0.392730450  0.149992330  0.662065910
     0.553335650  0.489347550  0.105589290
     0.587004470  0.579372160  0.437938440
     0.825293320  0.696036310  0.251298590
     0.837036120  0.718292550  0.585079390
     0.653746100  0.736215110  0.107381270
     0.647579130  0.831070090  0.410800980
     0.888703810  0.944959390  0.281443250
     0.886594520  0.977916870  0.593602200
     0.984242290  0.834967410  0.182736220
     0.935789950  0.828946840  0.485877750
     0.725910400  0.909884240  0.191503380
     0.692187960  0.906372150  0.519148760
     0.775356140  0.622372230  0.359647080
     0.669779550  0.578805930  0.649474150
     0.519321740  0.681792840  0.334086530
     0.423185640  0.589799640  0.679452780
     0.566765830  0.342165160  0.692285650
     0.540878290  0.266842970  0.581980320
     0.828566770  0.778562490  0.698633700
     0.121262300  0.366451680  0.673634130
     0.171844710  0.643735070  0.628200370
     0.651162340  0.513781610  0.762821950
     0.396300800  0.668577050  0.789766690
     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
     0.615106910  0.226350980  0.559091620
     0.081889910  0.013467600  0.619313400
     0.767350840  0.856627160  0.694596340
     0.149252550  0.269931780  0.675387670
     0.122861150  0.612031750  0.661908280
     0.750557980  0.528499200  0.769348320
     0.475654860  0.622175480  0.798036690
     0.372528640  0.681546810  0.749151270

  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
   0.30266751  0.08811984  0.60878426
   0.09967147  0.39584248  0.14953617
   0.09266731  0.38029658  0.46242707
   0.35071073  0.36918448  0.22848936
   0.34413935  0.34625019  0.53623541
   0.12809757  0.62952347  0.38183381
   0.37885425  0.62259346  0.30652193
   0.33006632  0.59086399  0.61808302
   0.11275813  0.89435716  0.14644318
   0.08752942  0.87432869  0.46342381
   0.35886216  0.87008821  0.22835470
   0.34483022  0.83914606  0.53903303
   0.62403755  0.17153442  0.38658961
   0.86870839  0.09724734  0.30806105
   0.81422954  0.12136638  0.61670260
   0.59590805  0.36734479  0.14839823
   0.59926111  0.42302421  0.46084543
   0.84614376  0.34589277  0.22934706
   0.83746550  0.35270302  0.53583707
   0.63141625  0.67716025  0.38500561
   0.87510584  0.60296412  0.30493511
   0.81841392  0.65617032  0.65076679
   0.60321464  0.86787040  0.14746062
   0.58928130  0.92321642  0.46308590
   0.85624135  0.84864439  0.22629545
   0.84052712  0.85548602  0.54456775
   0.96492449  0.38660755  0.65087351
   0.54333452  0.21466625  0.64915594
   0.57062853  0.51111709  0.69861918
   0.07071409  0.01555582  0.10321331
   0.08062866  0.02907454  0.43834961
   0.30060028  0.24109578  0.26827565
   0.30081126  0.18643733  0.55212094
   0.15354398  0.26901506  0.10746250
   0.15531372  0.27690867  0.41485065
   0.41730030  0.48991519  0.26775307
   0.35779183  0.43727868  0.59491198
   0.46431205  0.30926190  0.18395298
   0.44757127  0.37527251  0.48052227
   0.22184531  0.43584583  0.19426798
   0.19738880  0.40692658  0.51349562
   0.26646985  0.07059627  0.35616140
   0.15163719  0.07034298  0.63757862
   0.01314340  0.14503723  0.33599346
   0.89683856  0.22983039  0.65835965
   0.04991847  0.52067440  0.10957652
   0.07002988  0.52743035  0.43113411
   0.30745316  0.74249497  0.26809919
   0.37798797  0.68721525  0.56398634
   0.16493215  0.76295637  0.10652104
   0.14317514  0.77862866  0.41199218
   0.42088469  0.99258650  0.26816675
   0.37609849  0.94442478  0.59136507
   0.47572977  0.80974178  0.18546058
   0.43897098  0.87058021  0.48350498
   0.23265097  0.93532154  0.19203864
   0.18588749  0.86395760  0.51959645
   0.27621368  0.57770901  0.35828888
   0.02786003  0.64264680  0.32685280
   0.92261563  0.53695185  0.67936979
   0.55710324  0.98815450  0.10438200
   0.57468056  0.08060172  0.44136854
   0.81656861  0.19525767  0.25635754
   0.78453514  0.20038088  0.55605334
   0.64963021  0.23716743  0.10814512
   0.65794741  0.32503450  0.41007980
   0.87821543  0.44523165  0.28342682
   0.92223933  0.42777885  0.58579969
   0.97425454  0.32966528  0.18576360
   0.94559396  0.32683871  0.48699397
   0.71540350  0.40565495  0.19441770
   0.70495933  0.43553479  0.51445189
   0.75794043  0.09784713  0.35969743
   0.66823187  0.09739231  0.65075757
   0.50739641  0.18630241  0.33779117
   0.39273045  0.14999233  0.66206591
   0.55333565  0.48934755  0.10558929
   0.58700447  0.57937216  0.43793844
   0.82529332  0.69603631  0.25129859
   0.83703612  0.71829255  0.58507939
   0.65374610  0.73621511  0.10738127
   0.64757913  0.83107009  0.41080098
   0.88870381  0.94495939  0.28144325
   0.88659452  0.97791687  0.59360220
   0.98424229  0.83496741  0.18273622
   0.93578995  0.82894684  0.48587775
   0.72591040  0.90988424  0.19150338
   0.69218796  0.90637215  0.51914876
   0.77535614  0.62237223  0.35964708
   0.66977955  0.57880593  0.64947415
   0.51932174  0.68179284  0.33408653
   0.42318564  0.58979964  0.67945278
   0.56676583  0.34216516  0.69228565
   0.54087829  0.26684297  0.58198032
   0.82856677  0.77856249  0.69863370
   0.12126230  0.36645168  0.67363413
   0.17184471  0.64373507  0.62820037
   0.65116234  0.51378161  0.76282195
   0.39630080  0.66857705  0.78976669
   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
   0.61510691  0.22635098  0.55909162
   0.08188991  0.01346760  0.61931340
   0.76735084  0.85662716  0.69459634
   0.14925255  0.26993178  0.67538767
   0.12286115  0.61203175  0.66190828
   0.75055798  0.52849920  0.76934832
   0.47565486  0.62217548  0.79803669
   0.37252864  0.68154681  0.74915127
 
 position of ions in cartesian coordinates  (Angst):
   1.24037651  1.25116104  9.04017195
   3.63425533  1.19170656  7.19256530
   2.94928907  0.85866792 14.26240283
   0.97123070  3.85721579  3.50328554
   0.90297992  3.70573157 10.83359342
   3.41743758  3.59745171  5.35297561
   3.35340395  3.37397265 12.56275159
   1.24822371  6.13427814  8.94548031
   3.69167705  6.06674990  7.18109769
   3.21627184  5.75756780 14.48025121
   1.09875130  8.71490236  3.43082396
   0.85291468  8.51973854 10.85694473
   3.49686772  8.47841795  5.34982084
   3.36013601  8.17690774 12.62829334
   6.08082158  1.67148628  9.05689767
   8.46497254  0.94760920  7.21715570
   7.93411319  1.18263284 14.44791117
   5.80671873  3.57952518  3.47662625
   5.83939202  4.12208327 10.79653926
   8.24509556  3.37048984  5.37306953
   8.16053182  3.43685109 12.55341941
   6.15272199  6.59846617  9.01978823
   8.52731134  5.87547533  7.14392218
   7.97488713  6.39393357 15.24595611
   5.87791648  8.45680690  3.45466022
   5.74214556  8.99611623 10.84902828
   8.34348971  8.26946250  5.30157739
   8.19036523  8.33612953 12.75795899
   9.40253301  3.76722768 15.24845631
   5.29442543  2.09177663 15.20821763
   5.56038700  4.98048848 16.36702659
   0.68906072  0.15158089  2.41804840
   0.78567146  0.28331162 10.26951439
   2.92914532  2.34931443  6.28507608
   2.93120118  1.81670500 12.93491270
   1.49618168  2.62136883  2.51759706
   1.51342659  2.69828669  9.71898828
   4.06630766  4.77389038  6.27283324
   3.48643808  4.26098339 13.93740750
   4.52440520  3.01354692  4.30959155
   4.36127768  3.65677542 11.25752197
   2.16173169  4.24702124  4.55124807
   1.92341963  3.96522281 12.03001107
   2.59656749  0.68791265  8.34403531
   1.47760130  0.68544451 14.93698788
   0.12807350  1.41328918  7.87154726
   8.73908192  2.23954087 15.42383921
   0.48642155  5.07361797  2.56712365
   0.68239356  5.13945011 10.10047197
   2.99592198  7.23510859  6.28094203
   3.68323574  6.69644530 13.21289150
   1.60715165  7.43449102  2.49554084
   1.39514438  7.58720682  9.65202096
   4.10123510  9.67208048  6.28252481
   3.66482404  9.20277727 13.85431162
   4.63566311  7.89038302  4.34491112
   4.27747370  8.48321215 11.32739995
   2.26702550  9.11407239  4.49901981
   1.81134719  8.41867932 12.17293936
   2.69151449  5.62938146  8.39387723
   0.27147705  6.26215607  7.65740281
   8.99026194  5.23223065 15.91605804
   5.42859224  9.62889366  2.44542809
   5.59987127  0.78540895 10.34024092
   7.95690584  1.90265322  6.00586241
   7.64476146  1.95257542 13.02703971
   6.33020465  2.31103533  2.53358926
   6.41125011  3.16724018  9.60721833
   8.55761218  4.33847967  6.64003284
   8.98659515  4.16841400 13.72392768
   9.49344800  3.21236398  4.35201018
   9.21417014  3.18482098 11.40913889
   6.97112063  3.95283164  4.55475566
   6.86934930  4.24399036 12.05241425
   7.38561409  0.95345375  8.42687629
   6.51146518  0.94902183 15.24574011
   4.94423299  1.81539030  7.91366344
   3.82689118  1.46157326 15.51066828
   5.39187964  4.76835912  2.47371210
   5.71995940  5.64558773 10.25988163
   8.04192220  6.78240054  5.88734295
   8.15634780  6.99927246 13.70705272
   6.37031120  7.17391562  2.51569403
   6.31021827  8.09821290  9.62411390
   8.65981431  9.20798668  6.59356240
   8.63926071  9.52913491 13.90672239
   9.59077183  8.13618963  4.28108569
   9.11863673  8.07752327 11.38298845
   7.07350323  8.86620320  4.48647991
   6.74490098  8.83198027 12.16245102
   7.55531834  6.06459417  8.42569670
   6.52654626  5.64007020 15.21567255
   5.06043722  6.64360761  7.82687232
   4.12365630  5.74719643 15.91800230
   5.52274761  3.33416681 16.21864668
   5.27049114  2.60020329 13.63444870
   8.07381975  7.58656204 16.36736676
   1.18161866  3.57082243 15.78168483
   1.67450984  6.27276052 14.71727724
   6.34513421  5.00645242 17.87114854
   3.86168181  6.51482872 18.50240129
   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
   5.99379857  2.20563638 13.09821956
   0.79796149  0.13123260 14.50907615
   7.47731214  8.34724917 16.27278078
   1.45436461  2.63030164 15.82276621
   1.19719836  5.96383322 15.50697537
   7.31367714  5.14986532 18.02404625
   4.63493317  6.06267697 18.69614820
   3.63003828  6.64121021 17.55087623
 


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


 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   426156. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12090. 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         1354
 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) : 0.4229402E+04  (-0.2386124E+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  =     45880.85448424
  -Hartree energ DENC   =    -75991.70566987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.61520234
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.00953260
  eigenvalues    EBANDS =     -1932.43158270
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4229.40188302 eV

  energy without entropy =     4229.39235042  energy(sigma->0) =     4229.39870548


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




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



 eigenvalue-minimisations  :  3357
 total energy-change (2. order) :-0.4658155E+04  (-0.4560935E+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  =     45880.85448424
  -Hartree energ DENC   =    -75991.70566987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.61520234
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01566666
  eigenvalues    EBANDS =     -6590.59266795
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -428.75306816 eV

  energy without entropy =     -428.76873483  energy(sigma->0) =     -428.75829038


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5138247E+03  (-0.5115905E+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  =     45880.85448424
  -Hartree energ DENC   =    -75991.70566987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.61520234
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.06426074
  eigenvalues    EBANDS =     -7104.46592310
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -942.57772924 eV

  energy without entropy =     -942.64198998  energy(sigma->0) =     -942.59914949


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.1231012E+02  (-0.1226317E+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  =     45880.85448424
  -Hartree energ DENC   =    -75991.70566987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.61520234
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.06263104
  eigenvalues    EBANDS =     -7116.77441133
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -954.88784716 eV

  energy without entropy =     -954.95047821  energy(sigma->0) =     -954.90872418


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.4056316E+00  (-0.4050768E+00)
 number of electron     559.9999599 magnetization 
 augmentation part       51.9080059 magnetization 

 Broyden mixing:
  rms(total) = 0.81133E+01    rms(broyden)= 0.81077E+01
  rms(prec ) = 0.84260E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45880.85448424
  -Hartree energ DENC   =    -75991.70566987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.61520234
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.06201388
  eigenvalues    EBANDS =     -7117.17942581
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.29347880 eV

  energy without entropy =     -955.35549268  energy(sigma->0) =     -955.31415010


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) : 0.1082889E+03  (-0.4718187E+02)
 number of electron     559.9999667 magnetization 
 augmentation part       42.2518379 magnetization 

 Broyden mixing:
  rms(total) = 0.37565E+01    rms(broyden)= 0.37542E+01
  rms(prec ) = 0.37894E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1322
  1.1322

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45880.85448424
  -Hartree energ DENC   =    -77302.54026422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.59023082
  PAW double counting   =     45821.63823153   -45425.00748623
  entropy T*S    EENTRO =         0.02861467
  eigenvalues    EBANDS =     -5758.28556558
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.00458378 eV

  energy without entropy =     -847.03319846  energy(sigma->0) =     -847.01412201


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




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



 eigenvalue-minimisations  :  3534
 total energy-change (2. order) : 0.4814229E+00  (-0.1452123E+01)
 number of electron     559.9999671 magnetization 
 augmentation part       41.5705844 magnetization 

 Broyden mixing:
  rms(total) = 0.14608E+01    rms(broyden)= 0.14606E+01
  rms(prec ) = 0.14889E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2760
  1.2760  1.2760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45880.85448424
  -Hartree energ DENC   =    -77510.49488439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1810.65039836
  PAW double counting   =     65325.24546618   -64928.28090601
  entropy T*S    EENTRO =         0.01201998
  eigenvalues    EBANDS =     -5561.22691025
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.52316090 eV

  energy without entropy =     -846.53518088  energy(sigma->0) =     -846.52716756


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




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



 eigenvalue-minimisations  :  3147
 total energy-change (2. order) : 0.3357138E+00  (-0.1023302E+00)
 number of electron     559.9999669 magnetization 
 augmentation part       41.7855589 magnetization 

 Broyden mixing:
  rms(total) = 0.59827E+00    rms(broyden)= 0.59825E+00
  rms(prec ) = 0.61546E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5554
  1.0856  1.0856  2.4949

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45880.85448424
  -Hartree energ DENC   =    -77606.04134012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1814.58714802
  PAW double counting   =     75253.22808626   -74856.31166763
  entropy T*S    EENTRO =         0.01159588
  eigenvalues    EBANDS =     -5469.23292470
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.18744706 eV

  energy without entropy =     -846.19904294  energy(sigma->0) =     -846.19131235


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.4186004E-01  (-0.4191422E-01)
 number of electron     559.9999670 magnetization 
 augmentation part       41.7071317 magnetization 

 Broyden mixing:
  rms(total) = 0.87042E-01    rms(broyden)= 0.86998E-01
  rms(prec ) = 0.97370E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4878
  2.5158  1.3697  1.0329  1.0329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45880.85448424
  -Hartree energ DENC   =    -77729.21869025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.48194781
  PAW double counting   =     83043.02618977   -82646.68599798
  entropy T*S    EENTRO =         0.01159588
  eigenvalues    EBANDS =     -5351.33228747
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.14558702 eV

  energy without entropy =     -846.15718289  energy(sigma->0) =     -846.14945231


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) :-0.5162377E-02  (-0.6405401E-02)
 number of electron     559.9999670 magnetization 
 augmentation part       41.6683956 magnetization 

 Broyden mixing:
  rms(total) = 0.58683E-01    rms(broyden)= 0.58653E-01
  rms(prec ) = 0.66919E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3946
  2.5531  1.6587  1.0189  1.0189  0.7232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45880.85448424
  -Hartree energ DENC   =    -77751.30975141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.00645638
  PAW double counting   =     82647.68193792   -82251.30431175
  entropy T*S    EENTRO =         0.01159588
  eigenvalues    EBANDS =     -5329.80833165
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.15074939 eV

  energy without entropy =     -846.16234527  energy(sigma->0) =     -846.15461469


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) : 0.3289643E-03  (-0.6964240E-03)
 number of electron     559.9999670 magnetization 
 augmentation part       41.6809142 magnetization 

 Broyden mixing:
  rms(total) = 0.31540E-01    rms(broyden)= 0.31537E-01
  rms(prec ) = 0.40482E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4709
  2.5097  2.2153  1.0229  1.0229  1.0274  1.0274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45880.85448424
  -Hartree energ DENC   =    -77763.18553325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.13744310
  PAW double counting   =     82419.01596885   -82022.55359279
  entropy T*S    EENTRO =         0.01159588
  eigenvalues    EBANDS =     -5318.14795745
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.15042043 eV

  energy without entropy =     -846.16201631  energy(sigma->0) =     -846.15428572


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) :-0.9253847E-03  (-0.6314222E-03)
 number of electron     559.9999670 magnetization 
 augmentation part       41.6809045 magnetization 

 Broyden mixing:
  rms(total) = 0.11404E-01    rms(broyden)= 0.11393E-01
  rms(prec ) = 0.20608E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5101
  2.9529  2.5175  1.1466  1.1466  0.9002  0.9533  0.9533

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45880.85448424
  -Hartree energ DENC   =    -77779.46996834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.28073582
  PAW double counting   =     82116.29490352   -81719.77174026
  entropy T*S    EENTRO =         0.01159588
  eigenvalues    EBANDS =     -5302.06852767
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.15134581 eV

  energy without entropy =     -846.16294169  energy(sigma->0) =     -846.15521111


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




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



 eigenvalue-minimisations  :  3138
 total energy-change (2. order) :-0.3013306E-02  (-0.3915824E-03)
 number of electron     559.9999670 magnetization 
 augmentation part       41.6851340 magnetization 

 Broyden mixing:
  rms(total) = 0.12711E-01    rms(broyden)= 0.12706E-01
  rms(prec ) = 0.16925E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5127
  3.0789  2.5455  1.1619  1.1619  1.2208  1.1113  0.8792  0.9422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45880.85448424
  -Hartree energ DENC   =    -77792.57580024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.36391767
  PAW double counting   =     82011.36648523   -81614.79688974
  entropy T*S    EENTRO =         0.01159588
  eigenvalues    EBANDS =     -5289.09532316
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.15435912 eV

  energy without entropy =     -846.16595500  energy(sigma->0) =     -846.15822441


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.4106069E-02  (-0.2722559E-03)
 number of electron     559.9999670 magnetization 
 augmentation part       41.6843715 magnetization 

 Broyden mixing:
  rms(total) = 0.84890E-02    rms(broyden)= 0.84803E-02
  rms(prec ) = 0.11338E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5956
  3.4212  2.4900  2.0975  1.1602  1.1602  0.8695  1.0762  1.0430  1.0430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45880.85448424
  -Hartree energ DENC   =    -77800.54002129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.38986924
  PAW double counting   =     82067.78531575   -81671.21780899
  entropy T*S    EENTRO =         0.01159588
  eigenvalues    EBANDS =     -5281.15907101
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.15846519 eV

  energy without entropy =     -846.17006107  energy(sigma->0) =     -846.16233048


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




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



 eigenvalue-minimisations  :  3129
 total energy-change (2. order) :-0.4342969E-02  (-0.1159802E-03)
 number of electron     559.9999670 magnetization 
 augmentation part       41.6817553 magnetization 

 Broyden mixing:
  rms(total) = 0.36816E-02    rms(broyden)= 0.36753E-02
  rms(prec ) = 0.53502E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7107
  4.7195  2.7623  2.4516  1.0719  1.0719  1.1020  1.1020  0.8908  0.9674  0.9674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45880.85448424
  -Hartree energ DENC   =    -77808.77909373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.42812338
  PAW double counting   =     82145.17290406   -81748.61349231
  entropy T*S    EENTRO =         0.01159588
  eigenvalues    EBANDS =     -5272.95450066
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.16280816 eV

  energy without entropy =     -846.17440404  energy(sigma->0) =     -846.16667345


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




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



 eigenvalue-minimisations  :  3147
 total energy-change (2. order) :-0.1941919E-02  (-0.3642684E-04)
 number of electron     559.9999670 magnetization 
 augmentation part       41.6813882 magnetization 

 Broyden mixing:
  rms(total) = 0.33553E-02    rms(broyden)= 0.33541E-02
  rms(prec ) = 0.40498E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7134
  5.2745  2.7912  2.4550  1.0559  1.0559  1.1765  1.1765  1.0481  1.0481  0.9145
  0.8505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45880.85448424
  -Hartree energ DENC   =    -77812.58285454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.42861814
  PAW double counting   =     82157.30588193   -81760.74811607
  entropy T*S    EENTRO =         0.01159588
  eigenvalues    EBANDS =     -5269.15153064
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.16475007 eV

  energy without entropy =     -846.17634595  energy(sigma->0) =     -846.16861537


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.9440245E-03  (-0.1999049E-04)
 number of electron     559.9999670 magnetization 
 augmentation part       41.6818125 magnetization 

 Broyden mixing:
  rms(total) = 0.24781E-02    rms(broyden)= 0.24765E-02
  rms(prec ) = 0.29571E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6951
  5.5106  2.7840  2.4226  1.3666  1.2264  1.2264  1.0417  1.0417  0.8976  0.8976
  0.9629  0.9629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45880.85448424
  -Hartree energ DENC   =    -77813.68665759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.42420160
  PAW double counting   =     82147.21203736   -81750.65443983
  entropy T*S    EENTRO =         0.01159588
  eigenvalues    EBANDS =     -5268.04408675
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.16569410 eV

  energy without entropy =     -846.17728998  energy(sigma->0) =     -846.16955939


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




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



 eigenvalue-minimisations  :  2373
 total energy-change (2. order) :-0.7264952E-03  (-0.2759984E-05)
 number of electron     559.9999670 magnetization 
 augmentation part       41.6819103 magnetization 

 Broyden mixing:
  rms(total) = 0.11036E-02    rms(broyden)= 0.11032E-02
  rms(prec ) = 0.15149E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8442
  6.7694  3.1404  2.5321  2.3082  0.9689  0.9689  1.1718  1.1718  1.0330  1.0330
  0.8625  1.0448  0.9703

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45880.85448424
  -Hartree energ DENC   =    -77814.38923239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.42186305
  PAW double counting   =     82137.38798350   -81740.83071793
  entropy T*S    EENTRO =         0.01159588
  eigenvalues    EBANDS =     -5267.33956793
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.16642059 eV

  energy without entropy =     -846.17801648  energy(sigma->0) =     -846.17028589


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




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



 eigenvalue-minimisations  :  2661
 total energy-change (2. order) :-0.5116032E-03  (-0.3851903E-05)
 number of electron     559.9999670 magnetization 
 augmentation part       41.6821347 magnetization 

 Broyden mixing:
  rms(total) = 0.60663E-03    rms(broyden)= 0.60569E-03
  rms(prec ) = 0.78610E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8743
  7.1577  3.3795  2.6049  2.4569  0.9728  0.9728  1.2784  1.2784  1.2252  1.0552
  1.0552  0.8825  0.8825  1.0386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45880.85448424
  -Hartree energ DENC   =    -77815.10311293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.41974625
  PAW double counting   =     82136.03050485   -81739.47393032
  entropy T*S    EENTRO =         0.01159588
  eigenvalues    EBANDS =     -5266.62339117
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.16693220 eV

  energy without entropy =     -846.17852808  energy(sigma->0) =     -846.17079749


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




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



 eigenvalue-minimisations  :  2373
 total energy-change (2. order) :-0.1400004E-03  (-0.2630539E-05)
 number of electron     559.9999670 magnetization 
 augmentation part       41.6818898 magnetization 

 Broyden mixing:
  rms(total) = 0.57330E-03    rms(broyden)= 0.57241E-03
  rms(prec ) = 0.64335E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8329
  7.3443  3.5250  2.7996  2.4631  1.2441  1.2441  0.9680  0.9680  1.2323  0.9706
  0.9706  1.1074  1.0016  0.8272  0.8272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45880.85448424
  -Hartree energ DENC   =    -77815.26856490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.42200087
  PAW double counting   =     82134.91541346   -81738.35848523
  entropy T*S    EENTRO =         0.01159588
  eigenvalues    EBANDS =     -5266.46068751
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.16707220 eV

  energy without entropy =     -846.17866808  energy(sigma->0) =     -846.17093749


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




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



 eigenvalue-minimisations  :  2022
 total energy-change (2. order) :-0.2706207E-04  (-0.4525988E-06)
 number of electron     559.9999670 magnetization 
 augmentation part       41.6820512 magnetization 

 Broyden mixing:
  rms(total) = 0.58091E-03    rms(broyden)= 0.58087E-03
  rms(prec ) = 0.62437E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7850
  7.3185  3.5360  2.7989  2.4325  1.4923  1.2565  1.2565  1.0298  1.0298  0.9531
  0.9531  0.8507  0.9775  0.9775  0.8489  0.8489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45880.85448424
  -Hartree energ DENC   =    -77815.29905802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.42121887
  PAW double counting   =     82134.10357235   -81737.54577738
  entropy T*S    EENTRO =         0.01159588
  eigenvalues    EBANDS =     -5266.43030619
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.16709926 eV

  energy without entropy =     -846.17869514  energy(sigma->0) =     -846.17096455


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




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



 eigenvalue-minimisations  :  1959
 total energy-change (2. order) :-0.1306829E-04  (-0.1165494E-06)
 number of electron     559.9999670 magnetization 
 augmentation part       41.6820695 magnetization 

 Broyden mixing:
  rms(total) = 0.36170E-03    rms(broyden)= 0.36166E-03
  rms(prec ) = 0.39962E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9083
  7.7622  4.4927  2.9103  2.5235  2.2488  1.1102  1.1102  0.9805  0.9805  1.2083
  1.2083  1.1272  1.0471  1.0471  0.9393  0.8728  0.8728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45880.85448424
  -Hartree energ DENC   =    -77815.31382850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.42178770
  PAW double counting   =     82135.45416879   -81738.89623032
  entropy T*S    EENTRO =         0.01159588
  eigenvalues    EBANDS =     -5266.41626111
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.16711233 eV

  energy without entropy =     -846.17870821  energy(sigma->0) =     -846.17097762


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




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



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.1679838E-04  (-0.2487027E-06)
 number of electron     559.9999670 magnetization 
 augmentation part       41.6820292 magnetization 

 Broyden mixing:
  rms(total) = 0.12118E-03    rms(broyden)= 0.12090E-03
  rms(prec ) = 0.14137E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8694
  7.8958  4.5877  2.8585  2.5017  2.2821  1.0865  1.0865  1.3759  0.9696  0.9696
  1.1082  1.1082  1.0927  1.0927  0.9250  0.9250  0.8572  0.9256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45880.85448424
  -Hartree energ DENC   =    -77815.39406380
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.42267486
  PAW double counting   =     82135.97981740   -81739.42160296
  entropy T*S    EENTRO =         0.01159588
  eigenvalues    EBANDS =     -5266.33720575
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.16712913 eV

  energy without entropy =     -846.17872501  energy(sigma->0) =     -846.17099442


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




----------------------------------------- Iteration    1(  24)  ---------------------------------------



 eigenvalue-minimisations  :  2031
 total energy-change (2. order) :-0.1157736E-05  (-0.7658294E-07)
 number of electron     559.9999670 magnetization 
 augmentation part       41.6820292 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45880.85448424
  -Hartree energ DENC   =    -77815.40722137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.42252291
  PAW double counting   =     82136.15381581   -81739.59558375
  entropy T*S    EENTRO =         0.01159588
  eigenvalues    EBANDS =     -5266.32391500
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.16713028 eV

  energy without entropy =     -846.17872617  energy(sigma->0) =     -846.17099558


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




 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 -90.2940       2 -90.2924       3 -90.2074       4 -89.9546       5 -90.0565
       6 -90.2179       7 -90.4075       8 -90.1792       9 -90.2367      10 -90.3402
      11 -89.9273      12 -90.4146      13 -90.2055      14 -90.3307      15 -90.4418
      16 -90.2725      17 -91.1576      18 -89.9678      19 -90.3799      20 -90.1888
      21 -90.4514      22 -90.2311      23 -90.1670      24 -90.6685      25 -89.9471
      26 -90.5565      27 -90.1831      28 -91.1713      29 -90.7897      30 -90.5937
      31 -90.8790      32 -75.4438      33 -76.2893      34 -76.1464      35 -76.0096
      36 -76.4579      37 -76.1126      38 -76.1394      39 -75.8540      40 -76.0594
      41 -76.2397      42 -76.0685      43 -75.7386      44 -76.1859      45 -76.3113
      46 -76.1855      47 -76.7285      48 -75.4723      49 -75.9735      50 -76.0991
      51 -76.1485      52 -76.4265      53 -76.2111      54 -76.1543      55 -76.2118
      56 -76.0475      57 -76.3282      58 -76.0484      59 -76.3651      60 -76.1156
      61 -76.0685      62 -76.5511      63 -75.4722      64 -76.4887      65 -76.1277
      66 -76.9099      67 -76.5084      68 -76.4175      69 -76.1122      70 -76.5894
      71 -76.0704      72 -76.3471      73 -76.0542      74 -76.5351      75 -76.2610
      76 -76.7626      77 -76.2798      78 -76.3449      79 -75.4975      80 -76.0977
      81 -76.0846      82 -76.5130      83 -76.4921      84 -76.2289      85 -76.1541
      86 -76.9086      87 -76.0467      88 -76.5054      89 -76.0367      90 -76.4628
      91 -76.1706      92 -76.1659      93 -76.1813      94 -76.3060      95 -76.3882
      96 -76.4709      97 -76.3218      98 -76.3373      99 -76.1322     100 -76.1360
     101 -74.8845     102 -38.9316     103 -40.6684     104 -38.9678     105 -40.6234
     106 -38.9443     107 -40.7136     108 -38.9730     109 -40.6948     110 -40.4227
     111 -40.3367     112 -40.5805     113 -40.2047     114 -40.1966     115 -40.2789
     116 -39.8894     117 -38.8380
 
 
 
 E-fermi :  -1.4694     XC(G=0):  -6.1485     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4091      2.00000
      2     -21.8598      2.00000
      3     -21.8115      2.00000
      4     -21.6862      2.00000
      5     -21.6183      2.00000
      6     -21.5641      2.00000
      7     -21.5439      2.00000
      8     -21.4700      2.00000
      9     -21.4068      2.00000
     10     -21.3960      2.00000
     11     -21.3860      2.00000
     12     -21.3407      2.00000
     13     -21.3064      2.00000
     14     -21.1648      2.00000
     15     -21.1085      2.00000
     16     -21.1043      2.00000
     17     -21.0760      2.00000
     18     -21.0513      2.00000
     19     -21.0081      2.00000
     20     -20.9516      2.00000
     21     -20.9142      2.00000
     22     -20.8754      2.00000
     23     -20.8440      2.00000
     24     -20.7837      2.00000
     25     -20.7520      2.00000
     26     -20.6575      2.00000
     27     -20.6177      2.00000
     28     -20.5573      2.00000
     29     -20.5179      2.00000
     30     -20.4951      2.00000
     31     -20.4141      2.00000
     32     -20.3899      2.00000
     33     -20.3365      2.00000
     34     -20.3338      2.00000
     35     -20.2874      2.00000
     36     -20.2826      2.00000
     37     -20.2389      2.00000
     38     -20.1663      2.00000
     39     -20.1520      2.00000
     40     -20.1360      2.00000
     41     -20.1329      2.00000
     42     -20.1162      2.00000
     43     -20.0762      2.00000
     44     -20.0543      2.00000
     45     -20.0022      2.00000
     46     -19.9905      2.00000
     47     -19.9855      2.00000
     48     -19.9592      2.00000
     49     -19.9473      2.00000
     50     -19.9267      2.00000
     51     -19.9001      2.00000
     52     -19.8796      2.00000
     53     -19.8622      2.00000
     54     -19.8481      2.00000
     55     -19.8402      2.00000
     56     -19.8102      2.00000
     57     -19.8029      2.00000
     58     -19.7787      2.00000
     59     -19.7607      2.00000
     60     -19.7338      2.00000
     61     -19.7264      2.00000
     62     -19.6957      2.00000
     63     -19.6829      2.00000
     64     -19.6810      2.00000
     65     -19.6591      2.00000
     66     -19.6563      2.00000
     67     -19.5875      2.00000
     68     -19.5787      2.00000
     69     -19.5507      2.00000
     70     -19.4768      2.00000
     71     -11.7066      2.00000
     72     -11.2732      2.00000
     73     -11.1577      2.00000
     74     -10.9411      2.00000
     75     -10.9291      2.00000
     76     -10.8958      2.00000
     77     -10.8537      2.00000
     78     -10.7727      2.00000
     79     -10.7697      2.00000
     80     -10.7147      2.00000
     81     -10.4890      2.00000
     82     -10.0766      2.00000
     83     -10.0080      2.00000
     84      -9.9746      2.00000
     85      -9.9524      2.00000
     86      -9.9338      2.00000
     87      -9.9258      2.00000
     88      -9.8570      2.00000
     89      -9.8403      2.00000
     90      -9.6950      2.00000
     91      -9.6541      2.00000
     92      -9.4860      2.00000
     93      -9.1405      2.00000
     94      -9.0421      2.00000
     95      -8.9500      2.00000
     96      -8.9115      2.00000
     97      -8.8539      2.00000
     98      -8.8122      2.00000
     99      -8.7561      2.00000
    100      -8.7281      2.00000
    101      -8.6884      2.00000
    102      -8.5937      2.00000
    103      -8.5549      2.00000
    104      -8.4988      2.00000
    105      -8.4511      2.00000
    106      -8.3954      2.00000
    107      -8.3195      2.00000
    108      -8.2867      2.00000
    109      -8.2022      2.00000
    110      -8.1380      2.00000
    111      -8.1167      2.00000
    112      -8.0870      2.00000
    113      -8.0409      2.00000
    114      -8.0188      2.00000
    115      -7.9980      2.00000
    116      -7.9832      2.00000
    117      -7.9480      2.00000
    118      -7.9411      2.00000
    119      -7.8986      2.00000
    120      -7.8884      2.00000
    121      -7.8808      2.00000
    122      -7.8467      2.00000
    123      -7.8157      2.00000
    124      -7.7960      2.00000
    125      -7.7686      2.00000
    126      -7.7216      2.00000
    127      -7.6853      2.00000
    128      -7.6755      2.00000
    129      -7.6111      2.00000
    130      -7.5924      2.00000
    131      -7.5453      2.00000
    132      -7.5087      2.00000
    133      -7.4732      2.00000
    134      -7.4685      2.00000
    135      -7.4243      2.00000
    136      -7.3908      2.00000
    137      -7.3524      2.00000
    138      -7.2767      2.00000
    139      -7.1878      2.00000
    140      -7.0957      2.00000
    141      -6.9184      2.00000
    142      -6.6048      2.00000
    143      -6.2201      2.00000
    144      -5.9650      2.00000
    145      -5.8413      2.00000
    146      -5.7589      2.00000
    147      -5.7535      2.00000
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    200      -4.3862      2.00000
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    250      -3.2545      2.00000
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    254      -3.1592      2.00000
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    267      -2.9055      2.00000
    268      -2.8586      2.00000
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    270      -2.7981      2.00000
    271      -2.7378      2.00000
    272      -2.7271      2.00000
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    274      -2.6559      2.00000
    275      -2.5809      2.00000
    276      -2.5631      2.00000
    277      -2.5029      2.00000
    278      -2.4682      2.00000
    279      -2.4267      2.00000
    280      -1.6379      2.00033
    281       2.4910     -0.00000
    282       3.1269     -0.00000
    283       3.5006     -0.00000
    284       3.7597     -0.00000
    285       4.3560      0.00000
    286       4.4562      0.00000
    287       4.4868      0.00000
    288       4.5388      0.00000
    289       4.5840      0.00000
    290       4.7191      0.00000
    291       4.7970      0.00000
    292       4.8821      0.00000
    293       5.1640      0.00000
    294       5.1976      0.00000
    295       5.2378      0.00000
    296       5.3003      0.00000
    297       5.3587      0.00000
    298       5.3814      0.00000
    299       5.4237      0.00000
    300       5.4643      0.00000
    301       5.5818      0.00000
    302       5.6339      0.00000
    303       5.7048      0.00000
    304       5.7540      0.00000
    305       5.8241      0.00000
    306       5.8646      0.00000
    307       5.9270      0.00000
    308       6.0016      0.00000
    309       6.0479      0.00000
    310       6.1054      0.00000
    311       6.1971      0.00000
    312       6.2258      0.00000
    313       6.2434      0.00000
    314       6.2471      0.00000
    315       6.3099      0.00000
    316       6.3459      0.00000
    317       6.3688      0.00000
    318       6.3964      0.00000
    319       6.4098      0.00000
    320       6.4272      0.00000
    321       6.5414      0.00000
    322       6.5498      0.00000
    323       6.5762      0.00000
    324       6.6108      0.00000
    325       6.6474      0.00000
    326       6.6559      0.00000
    327       6.6731      0.00000
    328       6.7400      0.00000
    329       6.7784      0.00000
    330       6.7956      0.00000
    331       6.8123      0.00000
    332       6.8422      0.00000
    333       6.8693      0.00000
    334       6.8839      0.00000
    335       6.8968      0.00000
    336       6.9358      0.00000
    337       6.9584      0.00000
    338       6.9952      0.00000
    339       7.0467      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
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      1     -22.3924      2.00000
      2     -21.8975      2.00000
      3     -21.7839      2.00000
      4     -21.6844      2.00000
      5     -21.6134      2.00000
      6     -21.5724      2.00000
      7     -21.5409      2.00000
      8     -21.4684      2.00000
      9     -21.4164      2.00000
     10     -21.3639      2.00000
     11     -21.3147      2.00000
     12     -21.2992      2.00000
     13     -21.2905      2.00000
     14     -21.2631      2.00000
     15     -21.2346      2.00000
     16     -21.2290      2.00000
     17     -21.1648      2.00000
     18     -21.1351      2.00000
     19     -20.9393      2.00000
     20     -20.8876      2.00000
     21     -20.8285      2.00000
     22     -20.8205      2.00000
     23     -20.7866      2.00000
     24     -20.7291      2.00000
     25     -20.6685      2.00000
     26     -20.6604      2.00000
     27     -20.6190      2.00000
     28     -20.5951      2.00000
     29     -20.5661      2.00000
     30     -20.4895      2.00000
     31     -20.4228      2.00000
     32     -20.3966      2.00000
     33     -20.3370      2.00000
     34     -20.3022      2.00000
     35     -20.2423      2.00000
     36     -20.2378      2.00000
     37     -20.2139      2.00000
     38     -20.2036      2.00000
     39     -20.1922      2.00000
     40     -20.1396      2.00000
     41     -20.1287      2.00000
     42     -20.0789      2.00000
     43     -20.0542      2.00000
     44     -20.0203      2.00000
     45     -20.0151      2.00000
     46     -19.9973      2.00000
     47     -19.9831      2.00000
     48     -19.9679      2.00000
     49     -19.9624      2.00000
     50     -19.9416      2.00000
     51     -19.9074      2.00000
     52     -19.8876      2.00000
     53     -19.8701      2.00000
     54     -19.8569      2.00000
     55     -19.8420      2.00000
     56     -19.8165      2.00000
     57     -19.8099      2.00000
     58     -19.7714      2.00000
     59     -19.7581      2.00000
     60     -19.7470      2.00000
     61     -19.7335      2.00000
     62     -19.7256      2.00000
     63     -19.7222      2.00000
     64     -19.6832      2.00000
     65     -19.6702      2.00000
     66     -19.6517      2.00000
     67     -19.5895      2.00000
     68     -19.5698      2.00000
     69     -19.5497      2.00000
     70     -19.4756      2.00000
     71     -11.4904      2.00000
     72     -11.3721      2.00000
     73     -11.1937      2.00000
     74     -11.0544      2.00000
     75     -10.9720      2.00000
     76     -10.8787      2.00000
     77     -10.6904      2.00000
     78     -10.6318      2.00000
     79     -10.5911      2.00000
     80     -10.5726      2.00000
     81     -10.5466      2.00000
     82     -10.5082      2.00000
     83     -10.4294      2.00000
     84     -10.3363      2.00000
     85      -9.9980      2.00000
     86      -9.9356      2.00000
     87      -9.8674      2.00000
     88      -9.7439      2.00000
     89      -9.5876      2.00000
     90      -9.2860      2.00000
     91      -9.2539      2.00000
     92      -9.2148      2.00000
     93      -9.1860      2.00000
     94      -9.1613      2.00000
     95      -9.1508      2.00000
     96      -9.1009      2.00000
     97      -9.0554      2.00000
     98      -8.9242      2.00000
     99      -8.7724      2.00000
    100      -8.7363      2.00000
    101      -8.6633      2.00000
    102      -8.6295      2.00000
    103      -8.5415      2.00000
    104      -8.5244      2.00000
    105      -8.4743      2.00000
    106      -8.3728      2.00000
    107      -8.3471      2.00000
    108      -8.2306      2.00000
    109      -8.2198      2.00000
    110      -8.1381      2.00000
    111      -8.0973      2.00000
    112      -8.0461      2.00000
    113      -8.0324      2.00000
    114      -8.0203      2.00000
    115      -8.0001      2.00000
    116      -7.9458      2.00000
    117      -7.9414      2.00000
    118      -7.9161      2.00000
    119      -7.8997      2.00000
    120      -7.8682      2.00000
    121      -7.8610      2.00000
    122      -7.8227      2.00000
    123      -7.7660      2.00000
    124      -7.7575      2.00000
    125      -7.7366      2.00000
    126      -7.7257      2.00000
    127      -7.6986      2.00000
    128      -7.6853      2.00000
    129      -7.6528      2.00000
    130      -7.6081      2.00000
    131      -7.5594      2.00000
    132      -7.5187      2.00000
    133      -7.5005      2.00000
    134      -7.4528      2.00000
    135      -7.4319      2.00000
    136      -7.4263      2.00000
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    138      -7.3325      2.00000
    139      -7.1677      2.00000
    140      -7.0621      2.00000
    141      -6.9023      2.00000
    142      -6.6476      2.00000
    143      -6.1426      2.00000
    144      -5.9810      2.00000
    145      -5.8440      2.00000
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    150      -5.6433      2.00000
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    160      -5.3338      2.00000
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    175      -4.9876      2.00000
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    180      -4.8678      2.00000
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    182      -4.8050      2.00000
    183      -4.7570      2.00000
    184      -4.7405      2.00000
    185      -4.7241      2.00000
    186      -4.6790      2.00000
    187      -4.6702      2.00000
    188      -4.6417      2.00000
    189      -4.6310      2.00000
    190      -4.5954      2.00000
    191      -4.5849      2.00000
    192      -4.5786      2.00000
    193      -4.5194      2.00000
    194      -4.5127      2.00000
    195      -4.4978      2.00000
    196      -4.4706      2.00000
    197      -4.4480      2.00000
    198      -4.4315      2.00000
    199      -4.4130      2.00000
    200      -4.4003      2.00000
    201      -4.3671      2.00000
    202      -4.3455      2.00000
    203      -4.3304      2.00000
    204      -4.2776      2.00000
    205      -4.2710      2.00000
    206      -4.2485      2.00000
    207      -4.2252      2.00000
    208      -4.2213      2.00000
    209      -4.2091      2.00000
    210      -4.1755      2.00000
    211      -4.1363      2.00000
    212      -4.1232      2.00000
    213      -4.1053      2.00000
    214      -4.0754      2.00000
    215      -4.0570      2.00000
    216      -4.0544      2.00000
    217      -4.0224      2.00000
    218      -3.9983      2.00000
    219      -3.9722      2.00000
    220      -3.9398      2.00000
    221      -3.9058      2.00000
    222      -3.8660      2.00000
    223      -3.8559      2.00000
    224      -3.8416      2.00000
    225      -3.8284      2.00000
    226      -3.8126      2.00000
    227      -3.7973      2.00000
    228      -3.7680      2.00000
    229      -3.7533      2.00000
    230      -3.7279      2.00000
    231      -3.7105      2.00000
    232      -3.7011      2.00000
    233      -3.6643      2.00000
    234      -3.6449      2.00000
    235      -3.6182      2.00000
    236      -3.6013      2.00000
    237      -3.5819      2.00000
    238      -3.5618      2.00000
    239      -3.5346      2.00000
    240      -3.4954      2.00000
    241      -3.4584      2.00000
    242      -3.4109      2.00000
    243      -3.3903      2.00000
    244      -3.3442      2.00000
    245      -3.3417      2.00000
    246      -3.3303      2.00000
    247      -3.3096      2.00000
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    250      -3.2768      2.00000
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    252      -3.2016      2.00000
    253      -3.1604      2.00000
    254      -3.1352      2.00000
    255      -3.1217      2.00000
    256      -3.1133      2.00000
    257      -3.1038      2.00000
    258      -3.0754      2.00000
    259      -3.0673      2.00000
    260      -3.0580      2.00000
    261      -3.0272      2.00000
    262      -3.0107      2.00000
    263      -2.9885      2.00000
    264      -2.9784      2.00000
    265      -2.9736      2.00000
    266      -2.9263      2.00000
    267      -2.9016      2.00000
    268      -2.8733      2.00000
    269      -2.8624      2.00000
    270      -2.7897      2.00000
    271      -2.7710      2.00000
    272      -2.7378      2.00000
    273      -2.6577      2.00000
    274      -2.6340      2.00000
    275      -2.5930      2.00000
    276      -2.5850      2.00000
    277      -2.5163      2.00000
    278      -2.4724      2.00000
    279      -2.4679      2.00000
    280      -1.6374      1.99928
    281       2.8015     -0.00000
    282       3.3431     -0.00000
    283       3.6222     -0.00000
    284       3.6666     -0.00000
    285       3.9213      0.00000
    286       4.1465      0.00000
    287       4.2684      0.00000
    288       4.6531      0.00000
    289       4.7392      0.00000
    290       4.7604      0.00000
    291       4.7881      0.00000
    292       4.8162      0.00000
    293       4.9233      0.00000
    294       5.0898      0.00000
    295       5.1005      0.00000
    296       5.2040      0.00000
    297       5.3351      0.00000
    298       5.4307      0.00000
    299       5.5577      0.00000
    300       5.6263      0.00000
    301       5.6724      0.00000
    302       5.6894      0.00000
    303       5.7567      0.00000
    304       5.7911      0.00000
    305       5.8275      0.00000
    306       5.9075      0.00000
    307       5.9795      0.00000
    308       6.0299      0.00000
    309       6.0747      0.00000
    310       6.1236      0.00000
    311       6.1392      0.00000
    312       6.1825      0.00000
    313       6.2614      0.00000
    314       6.2876      0.00000
    315       6.3207      0.00000
    316       6.3722      0.00000
    317       6.3743      0.00000
    318       6.4462      0.00000
    319       6.4590      0.00000
    320       6.5303      0.00000
    321       6.5499      0.00000
    322       6.5653      0.00000
    323       6.5965      0.00000
    324       6.6155      0.00000
    325       6.6646      0.00000
    326       6.6872      0.00000
    327       6.7300      0.00000
    328       6.7484      0.00000
    329       6.7729      0.00000
    330       6.7982      0.00000
    331       6.8268      0.00000
    332       6.8554      0.00000
    333       6.8703      0.00000
    334       6.8866      0.00000
    335       6.9067      0.00000
    336       6.9419      0.00000
    337       6.9533      0.00000
    338       6.9735      0.00000
    339       7.0357      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.3971      2.00000
      2     -21.8547      2.00000
      3     -21.7729      2.00000
      4     -21.7152      2.00000
      5     -21.6628      2.00000
      6     -21.5638      2.00000
      7     -21.5389      2.00000
      8     -21.4654      2.00000
      9     -21.3942      2.00000
     10     -21.3581      2.00000
     11     -21.3470      2.00000
     12     -21.2846      2.00000
     13     -21.2829      2.00000
     14     -21.2536      2.00000
     15     -21.2447      2.00000
     16     -21.2325      2.00000
     17     -21.2080      2.00000
     18     -21.0145      2.00000
     19     -20.9569      2.00000
     20     -20.9134      2.00000
     21     -20.8688      2.00000
     22     -20.8286      2.00000
     23     -20.7810      2.00000
     24     -20.7326      2.00000
     25     -20.6805      2.00000
     26     -20.6721      2.00000
     27     -20.6047      2.00000
     28     -20.5667      2.00000
     29     -20.5536      2.00000
     30     -20.5344      2.00000
     31     -20.4595      2.00000
     32     -20.3840      2.00000
     33     -20.3424      2.00000
     34     -20.2873      2.00000
     35     -20.2373      2.00000
     36     -20.2307      2.00000
     37     -20.2152      2.00000
     38     -20.2031      2.00000
     39     -20.1968      2.00000
     40     -20.1590      2.00000
     41     -20.1021      2.00000
     42     -20.0786      2.00000
     43     -20.0483      2.00000
     44     -20.0188      2.00000
     45     -20.0108      2.00000
     46     -19.9915      2.00000
     47     -19.9795      2.00000
     48     -19.9572      2.00000
     49     -19.9267      2.00000
     50     -19.9009      2.00000
     51     -19.8919      2.00000
     52     -19.8807      2.00000
     53     -19.8700      2.00000
     54     -19.8621      2.00000
     55     -19.8416      2.00000
     56     -19.8343      2.00000
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    302       5.6574      0.00000
    303       5.6810      0.00000
    304       5.7850      0.00000
    305       5.9258      0.00000
    306       5.9833      0.00000
    307       6.0492      0.00000
    308       6.0989      0.00000
    309       6.1572      0.00000
    310       6.2248      0.00000
    311       6.2712      0.00000
    312       6.3093      0.00000
    313       6.3347      0.00000
    314       6.3728      0.00000
    315       6.3797      0.00000
    316       6.4427      0.00000
    317       6.4662      0.00000
    318       6.5080      0.00000
    319       6.5224      0.00000
    320       6.5566      0.00000
    321       6.5772      0.00000
    322       6.5992      0.00000
    323       6.6700      0.00000
    324       6.7093      0.00000
    325       6.7134      0.00000
    326       6.7413      0.00000
    327       6.7755      0.00000
    328       6.7857      0.00000
    329       6.8070      0.00000
    330       6.8494      0.00000
    331       6.8774      0.00000
    332       6.8849      0.00000
    333       6.9075      0.00000
    334       6.9302      0.00000
    335       6.9490      0.00000
    336       6.9664      0.00000
    337       6.9794      0.00000
    338       7.0160      0.00000
    339       7.0641      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
 19.208  26.804  -0.002  -0.001  -0.001  -0.003  -0.001  -0.002
 26.804  37.409  -0.003  -0.001  -0.001  -0.005  -0.001  -0.003
 -0.002  -0.003   4.283  -0.000   0.000   7.988  -0.000   0.000
 -0.001  -0.001  -0.000   4.283  -0.000  -0.000   7.987  -0.000
 -0.001  -0.001   0.000  -0.000   4.283   0.000  -0.000   7.988
 -0.003  -0.005   7.988  -0.000   0.000  14.907  -0.001   0.000
 -0.001  -0.001  -0.000   7.987  -0.000  -0.001  14.907  -0.001
 -0.002  -0.003   0.000  -0.000   7.988   0.000  -0.001  14.907
 total augmentation occupancy for first ion, spin component:           1
 13.357  -7.078   0.200   0.015   0.077  -0.082  -0.007  -0.034
 -7.078   3.882  -0.118  -0.009  -0.043   0.047   0.004   0.020
  0.200  -0.118   5.980   0.059  -0.119  -1.969  -0.015   0.046
  0.015  -0.009   0.059   6.441   0.022  -0.015  -2.147  -0.009
  0.077  -0.043  -0.119   0.022   5.977   0.046  -0.009  -1.965
 -0.082   0.047  -1.969  -0.015   0.046   0.668   0.005  -0.018
 -0.007   0.004  -0.015  -2.147  -0.009   0.005   0.736   0.003
 -0.034   0.020   0.046  -0.009  -1.965  -0.018   0.003   0.666


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   483.59719   483.59719   483.59719
  Ewald   57494.83491 57471.52993-69085.69891   -69.98811   370.06690  -132.14982
  Hartree 67444.84407 67172.38621-56801.74848     9.12082   427.58604   -98.81643
  E(xc)   -2610.43833 -2608.98078 -2610.40212     0.62863    -0.19241    -0.28283
  Local  ************************117983.79916    66.47676  -821.25647   203.61510
  n-local  -801.53494  -795.91251  -783.61809   -10.73361    -5.41850     0.84496
  augment   335.48179   332.16528   330.04070     0.91612     2.05504     1.53845
  Kinetic 10528.02290 10476.08290 10439.26144    12.08595    31.09338    20.05172
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -20.4931181    -24.9118598    -44.7691158      8.5065651      3.9339729     -5.1988482
  in kB      -14.7599969    -17.9425586    -32.2445812      6.1267824      2.8334111     -3.7444269
  external PRESSURE =     -21.6490456 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
 -----------------------------------------------------------------------------------------------
   0.466E+01 0.109E+02 0.735E+02   -.422E+01 -.101E+02 -.733E+02   -.440E+00 -.725E+00 -.643E-01   -.125E-04 -.520E-04 -.127E-03
   0.230E+01 0.777E+01 0.231E+03   -.246E+01 -.757E+01 -.231E+03   0.794E-01 -.261E+00 -.318E+00   -.295E-04 -.612E-04 0.180E-03
   0.431E+02 0.563E+02 -.456E+03   -.430E+02 -.573E+02 0.456E+03   -.130E+00 0.884E+00 -.291E+00   0.996E-04 -.178E-03 0.293E-03
   0.239E+01 -.910E+01 0.508E+03   -.271E+01 0.118E+02 -.509E+03   0.315E+00 -.270E+01 0.146E+01   0.433E-04 -.692E-05 0.152E-03
   0.179E+02 -.113E+00 -.762E+02   -.151E+02 0.139E+01 0.769E+02   -.295E+01 -.782E+00 -.130E+01   -.586E-04 -.446E-04 -.265E-03
   0.815E+01 0.281E+00 0.375E+03   -.797E+01 -.103E+00 -.375E+03   -.184E+00 -.169E+00 0.287E+00   -.457E-04 -.350E-04 0.371E-03
   -.871E+01 0.493E+01 -.215E+03   0.220E+01 -.231E+01 0.216E+03   0.658E+01 -.258E+01 -.786E+00   0.457E-04 -.863E-04 -.395E-04
   -.342E+00 -.572E-01 0.743E+02   0.219E+00 -.166E+00 -.741E+02   0.159E-01 -.663E-02 0.168E-01   -.104E-04 0.375E-04 -.109E-03
   -.336E+00 0.563E+01 0.227E+03   0.216E+00 -.528E+01 -.227E+03   0.876E-01 -.345E+00 -.266E+00   -.168E-04 0.804E-05 0.216E-03
   0.188E+02 -.720E+02 -.470E+03   -.213E+02 0.699E+02 0.467E+03   0.283E+01 0.198E+01 0.379E+01   0.698E-04 0.219E-03 0.660E-03
   0.319E+01 -.145E+02 0.509E+03   -.342E+01 0.171E+02 -.511E+03   0.228E+00 -.262E+01 0.161E+01   0.435E-04 0.184E-03 0.464E-04
   0.100E+02 0.384E+01 -.102E+03   -.952E+01 -.414E+01 0.102E+03   -.237E+00 0.176E+00 0.697E+00   -.847E-04 0.403E-04 -.125E-03
   0.662E+01 -.218E+01 0.373E+03   -.656E+01 0.217E+01 -.374E+03   -.736E-01 -.250E-01 0.373E+00   -.678E-04 0.862E-04 0.354E-03
   0.115E+01 0.206E+02 -.272E+03   -.676E+00 -.195E+02 0.274E+03   -.403E+00 -.121E+01 -.119E+01   -.745E-05 0.725E-04 0.587E-04
   -.387E+01 -.172E+01 0.812E+02   0.393E+01 0.125E+01 -.817E+02   -.402E-01 0.420E+00 0.241E+00   0.613E-04 -.712E-04 -.404E-04
   -.648E+01 0.633E+01 0.227E+03   0.648E+01 -.605E+01 -.227E+03   0.785E-01 -.311E+00 0.236E+00   0.542E-06 -.212E-04 0.198E-03
   -.467E+02 0.858E+02 -.492E+03   0.438E+02 -.821E+02 0.490E+03   0.292E+01 -.370E+01 0.243E+01   -.425E-04 -.106E-03 0.190E-03
   -.592E+01 -.432E+01 0.511E+03   0.553E+01 0.711E+01 -.513E+03   0.437E+00 -.281E+01 0.157E+01   0.642E-05 -.427E-04 0.259E-03
   0.141E+01 -.167E+02 -.647E+02   -.207E+01 0.179E+02 0.643E+02   0.358E+00 -.370E+00 0.146E+00   0.729E-04 -.822E-04 -.235E-03
   -.126E+01 0.707E+00 0.381E+03   0.130E+01 -.681E+00 -.380E+03   -.188E-01 0.318E-01 -.337E+00   -.249E-04 -.426E-04 0.394E-03
   -.109E+02 -.229E+02 -.227E+03   0.136E+02 0.226E+02 0.226E+03   -.264E+01 0.236E+00 0.146E+01   -.296E-04 -.401E-04 -.661E-04
   -.265E+01 -.847E+01 0.745E+02   0.247E+01 0.748E+01 -.742E+02   0.122E+00 0.911E+00 -.210E+00   0.763E-04 0.831E-04 -.109E-03
   -.448E-03 0.452E+01 0.232E+03   0.367E+00 -.430E+01 -.232E+03   -.305E+00 -.202E+00 0.240E+00   -.287E-04 0.373E-04 0.220E-03
   -.374E+02 -.731E+02 -.478E+03   0.328E+02 0.745E+02 0.481E+03   0.434E+01 -.144E+01 -.373E+01   -.260E-04 0.130E-03 0.509E-03
   -.667E+01 -.680E+01 0.512E+03   0.614E+01 0.959E+01 -.513E+03   0.571E+00 -.279E+01 0.159E+01   -.472E-05 0.165E-03 0.155E-03
   -.307E+01 0.418E+01 -.103E+03   0.211E+01 -.565E+01 0.101E+03   0.130E+01 0.830E+00 0.229E+01   0.790E-04 0.553E-04 -.201E-03
   -.265E+01 -.643E+01 0.385E+03   0.244E+01 0.607E+01 -.385E+03   0.211E+00 0.371E+00 -.713E-01   -.281E-04 0.700E-04 0.395E-03
   -.244E+02 0.142E+02 -.279E+03   0.219E+02 -.152E+02 0.279E+03   0.258E+01 0.110E+01 0.572E+00   -.244E-04 0.427E-04 -.286E-04
   -.254E+02 0.236E+02 -.555E+03   0.290E+02 -.231E+02 0.552E+03   -.342E+01 -.691E+00 0.243E+01   -.232E-04 0.108E-03 0.516E-03
   -.451E+01 0.690E+02 -.572E+03   0.202E+01 -.671E+02 0.569E+03   0.236E+01 -.164E+01 0.290E+01   -.330E-04 -.118E-03 0.439E-03
   0.382E+02 -.334E+02 -.581E+03   -.324E+02 0.322E+02 0.576E+03   -.487E+01 0.798E+00 0.466E+01   -.149E-03 0.256E-03 0.755E-03
   0.767E+02 -.484E+02 0.902E+03   -.965E+02 0.414E+02 -.928E+03   0.198E+02 0.691E+01 0.256E+02   0.581E-04 -.138E-03 -.175E-03
   0.519E+02 -.252E+02 -.115E+03   -.622E+02 0.374E+02 0.128E+03   0.102E+02 -.122E+02 -.129E+02   -.173E-03 -.157E-03 -.249E-03
   0.108E+03 0.536E+01 0.457E+03   -.132E+03 -.708E+01 -.457E+03   0.240E+02 0.173E+01 -.270E+00   -.166E-04 -.827E-04 0.432E-03
   0.869E+02 0.971E+02 -.345E+03   -.960E+02 -.107E+03 0.326E+03   0.902E+01 0.101E+02 0.188E+02   0.684E-05 -.358E-03 0.294E-03
   -.378E+02 0.794E+02 0.863E+03   0.313E+02 -.108E+03 -.848E+03   0.656E+01 0.291E+02 -.145E+02   0.342E-04 -.202E-03 -.156E-03
   -.622E+02 -.289E+02 0.697E+02   0.806E+02 0.384E+02 -.787E+02   -.184E+02 -.975E+01 0.893E+01   -.112E-03 -.152E-03 -.354E-03
   -.857E+02 0.652E+01 0.447E+03   0.107E+03 -.909E+01 -.447E+03   -.211E+02 0.250E+01 -.838E-01   -.479E-05 -.741E-04 0.488E-03
   0.259E+02 -.256E+02 -.623E+03   -.180E+02 0.122E+02 0.638E+03   -.781E+01 0.132E+02 -.155E+02   0.114E-04 0.159E-03 0.535E-03
   0.167E+02 0.975E+02 0.708E+03   -.204E+02 -.120E+03 -.712E+03   0.369E+01 0.230E+02 0.435E+01   -.941E-04 -.466E-04 0.543E-03
   0.633E+02 -.871E+01 -.932E+02   -.771E+02 0.576E+01 0.777E+02   0.133E+02 0.227E+01 0.167E+02   0.156E-03 -.919E-04 -.456E-03
   0.167E+02 -.936E+02 0.640E+03   -.185E+02 0.115E+03 -.636E+03   0.175E+01 -.212E+02 -.445E+01   -.324E-04 -.891E-04 0.479E-03
   0.469E+02 -.875E+02 -.326E+03   -.521E+02 0.105E+03 0.342E+03   0.523E+01 -.175E+02 -.164E+02   -.103E-03 -.111E-03 -.249E-03
   -.215E+02 0.976E+02 0.159E+03   0.283E+02 -.119E+03 -.150E+03   -.679E+01 0.217E+02 -.901E+01   0.904E-05 -.770E-04 -.368E-04
   0.795E+02 0.881E+02 -.864E+03   -.825E+02 -.721E+02 0.896E+03   0.296E+01 -.160E+02 -.312E+02   0.218E-03 -.414E-03 0.570E-03
   -.255E+02 -.454E+02 0.303E+03   0.320E+02 0.586E+02 -.313E+03   -.654E+01 -.131E+02 0.106E+02   -.434E-04 -.141E-03 0.120E-03
   -.580E+02 0.110E+03 -.948E+03   0.620E+02 -.117E+03 0.970E+03   -.400E+01 0.723E+01 -.224E+02   -.498E-04 0.501E-04 0.501E-03
   0.899E+02 -.467E+02 0.892E+03   -.116E+03 0.422E+02 -.912E+03   0.262E+02 0.445E+01 0.204E+02   0.199E-03 -.124E-03 0.166E-03
   0.729E+02 -.455E+02 -.690E+02   -.882E+02 0.547E+02 0.783E+02   0.151E+02 -.898E+01 -.981E+01   -.115E-03 0.132E-03 -.314E-03
   0.103E+03 -.255E+00 0.455E+03   -.127E+03 -.121E+01 -.455E+03   0.241E+02 0.151E+01 -.453E+00   0.662E-05 0.111E-03 0.470E-03
   -.657E+02 -.114E+02 -.440E+03   0.814E+02 -.162E+01 0.426E+03   -.155E+02 0.132E+02 0.135E+02   0.117E-04 0.471E-03 0.351E-03
   -.458E+02 0.852E+02 0.860E+03   0.399E+02 -.114E+03 -.844E+03   0.583E+01 0.288E+02 -.159E+02   0.972E-04 0.238E-03 -.341E-03
   -.519E+02 -.408E+02 0.584E+02   0.664E+02 0.514E+02 -.694E+02   -.145E+02 -.104E+02 0.110E+02   -.135E-03 0.186E-03 -.147E-03
   -.892E+02 0.388E+01 0.446E+03   0.111E+03 -.560E+01 -.446E+03   -.219E+02 0.170E+01 -.211E+00   -.172E-04 0.306E-04 0.505E-03
   -.675E+02 0.804E+02 -.701E+03   0.879E+02 -.883E+02 0.718E+03   -.204E+02 0.790E+01 -.169E+02   -.489E-04 -.764E-04 0.527E-03
   0.992E+01 0.949E+02 0.693E+03   -.121E+02 -.118E+03 -.696E+03   0.224E+01 0.232E+02 0.246E+01   -.103E-03 0.212E-03 0.479E-03
   0.470E+02 0.311E+02 -.145E+03   -.584E+02 -.351E+02 0.128E+03   0.116E+02 0.398E+01 0.171E+02   0.989E-04 0.121E-03 -.123E-03
   0.183E+02 -.985E+02 0.647E+03   -.199E+02 0.120E+03 -.643E+03   0.163E+01 -.211E+02 -.378E+01   -.600E-04 0.102E-03 0.403E-03
   0.569E+02 0.109E+02 -.405E+03   -.687E+02 -.860E+01 0.422E+03   0.118E+02 -.233E+01 -.171E+02   -.711E-04 0.114E-03 -.494E-04
   -.357E+02 0.765E+02 0.131E+03   0.451E+02 -.957E+02 -.117E+03   -.935E+01 0.192E+02 -.132E+02   0.319E-04 0.684E-04 -.868E-04
   -.412E+02 -.395E+02 0.345E+03   0.520E+02 0.499E+02 -.361E+03   -.109E+02 -.104E+02 0.159E+02   -.379E-04 0.616E-04 0.203E-03
   -.981E+02 -.620E+02 -.946E+03   0.108E+03 0.689E+02 0.971E+03   -.996E+01 -.684E+01 -.242E+02   0.482E-04 0.209E-03 0.101E-02
   0.684E+02 -.480E+02 0.908E+03   -.898E+02 0.414E+02 -.933E+03   0.214E+02 0.665E+01 0.249E+02   -.495E-04 -.112E-03 -.561E-04
   0.535E+02 -.174E+02 -.117E+03   -.666E+02 0.312E+02 0.132E+03   0.132E+02 -.138E+02 -.144E+02   0.202E-03 -.183E-03 -.304E-03
   0.600E+02 0.410E+02 0.544E+03   -.762E+02 -.518E+02 -.557E+03   0.162E+02 0.108E+02 0.121E+02   0.534E-04 -.840E-04 0.545E-03
   -.196E+02 0.109E+03 -.349E+03   0.922E+01 -.124E+03 0.331E+03   0.104E+02 0.144E+02 0.187E+02   0.131E-03 -.319E-03 0.115E-03
   -.578E+02 0.822E+02 0.856E+03   0.545E+02 -.111E+03 -.839E+03   0.331E+01 0.289E+02 -.166E+02   0.135E-03 -.251E-03 0.747E-05
   -.785E+02 -.456E+02 0.117E+03   0.966E+02 0.571E+02 -.130E+03   -.180E+02 -.115E+02 0.136E+02   0.764E-04 -.149E-03 -.307E-03
   -.327E+02 0.437E+02 0.344E+03   0.398E+02 -.561E+02 -.329E+03   -.714E+01 0.124E+02 -.156E+02   -.916E-05 -.864E-04 0.376E-03
   -.762E+02 -.104E+03 -.496E+03   0.861E+02 0.128E+03 0.490E+03   -.987E+01 -.237E+02 0.605E+01   -.135E-03 -.732E-04 0.445E-03
   0.786E-01 0.701E+02 0.696E+03   0.347E+00 -.869E+02 -.700E+03   -.373E+00 0.168E+02 0.365E+01   0.565E-04 -.111E-03 0.485E-03
   0.787E+01 0.625E+02 -.128E+03   -.121E+02 -.785E+02 0.114E+03   0.527E+01 0.157E+02 0.123E+02   -.210E-03 -.175E-03 -.123E-03
   0.545E+01 -.823E+02 0.642E+03   -.827E+01 0.102E+03 -.638E+03   0.277E+01 -.197E+02 -.490E+01   0.563E-04 -.121E-03 0.618E-03
   -.809E+01 -.145E+03 -.320E+03   0.623E+00 0.166E+03 0.334E+03   0.750E+01 -.211E+02 -.140E+02   0.202E-03 -.250E-04 -.212E-03
   -.311E+02 0.591E+02 0.147E+03   0.363E+02 -.742E+02 -.135E+03   -.527E+01 0.152E+02 -.118E+02   -.164E-04 -.654E-04 0.794E-04
   0.152E+02 0.209E+03 -.905E+03   -.212E+02 -.233E+03 0.921E+03   0.584E+01 0.242E+02 -.155E+02   -.858E-04 -.296E-03 0.619E-03
   -.145E+02 -.616E+02 0.290E+03   0.179E+02 0.779E+02 -.299E+03   -.333E+01 -.163E+02 0.904E+01   0.567E-04 -.125E-03 0.123E-03
   0.744E+02 0.112E+03 -.100E+04   -.874E+02 -.113E+03 0.103E+04   0.132E+02 0.125E+01 -.300E+02   0.150E-03 -.460E-03 0.928E-03
   0.704E+02 -.468E+02 0.904E+03   -.926E+02 0.409E+02 -.928E+03   0.222E+02 0.588E+01 0.240E+02   -.834E-04 -.150E-03 0.246E-03
   0.464E+02 -.591E+02 -.111E+03   -.576E+02 0.713E+02 0.126E+03   0.110E+02 -.121E+02 -.154E+02   0.213E-03 0.160E-03 -.394E-03
   0.623E+02 0.448E+02 0.563E+03   -.782E+02 -.567E+02 -.577E+03   0.159E+02 0.120E+02 0.140E+02   0.356E-04 0.642E-04 0.595E-03
   -.232E+02 0.621E+01 -.494E+03   0.251E+02 -.220E+02 0.483E+03   -.173E+01 0.157E+02 0.105E+02   -.851E-04 0.367E-03 0.522E-03
   -.554E+02 0.822E+02 0.856E+03   0.510E+02 -.111E+03 -.839E+03   0.441E+01 0.289E+02 -.166E+02   0.570E-04 0.247E-03 -.850E-04
   -.600E+02 -.361E+02 0.806E+02   0.751E+02 0.481E+02 -.936E+02   -.151E+02 -.119E+02 0.129E+02   0.545E-04 0.163E-03 -.810E-04
   -.508E+02 0.348E+02 0.359E+03   0.614E+02 -.466E+02 -.345E+03   -.106E+02 0.117E+02 -.133E+02   0.781E-05 0.832E-04 0.419E-03
   -.108E+03 0.581E+02 -.650E+03   0.126E+03 -.662E+02 0.657E+03   -.183E+02 0.811E+01 -.774E+01   -.144E-03 -.162E-03 0.256E-03
   0.459E+01 0.491E+02 0.701E+03   -.465E+01 -.641E+02 -.705E+03   0.125E+00 0.150E+02 0.387E+01   0.661E-04 0.233E-03 0.386E-03
   0.443E+02 0.631E+02 -.179E+03   -.579E+02 -.771E+02 0.164E+03   0.128E+02 0.144E+02 0.172E+02   -.480E-04 0.215E-03 -.239E-03
   0.112E+01 -.922E+02 0.655E+03   -.330E+01 0.113E+03 -.651E+03   0.212E+01 -.205E+02 -.391E+01   0.753E-04 0.126E-03 0.503E-03
   0.263E+02 0.173E+02 -.389E+03   -.365E+02 -.109E+02 0.402E+03   0.103E+02 -.640E+01 -.126E+02   0.144E-03 0.174E-04 -.599E-04
   -.361E+02 0.228E+02 0.127E+03   0.458E+02 -.302E+02 -.113E+03   -.976E+01 0.742E+01 -.144E+02   -.139E-04 0.962E-04 0.568E-04
   0.415E+02 -.926E+02 -.628E+03   -.524E+02 0.911E+02 0.605E+03   0.111E+02 0.154E+01 0.232E+02   0.103E-03 0.453E-03 0.105E-02
   -.231E+02 -.528E+02 0.301E+03   0.287E+02 0.659E+02 -.313E+03   -.563E+01 -.131E+02 0.114E+02   0.343E-04 0.103E-03 0.195E-03
   0.879E+02 -.139E+03 -.852E+03   -.975E+02 0.152E+03 0.866E+03   0.975E+01 -.128E+02 -.140E+02   -.181E-03 0.535E-03 0.120E-02
   0.875E+01 0.956E+02 -.949E+03   -.379E+01 -.101E+03 0.968E+03   -.519E+01 0.536E+01 -.198E+02   -.492E-04 -.516E-04 0.106E-02
   0.521E+01 0.287E+01 -.488E+03   -.269E+02 0.201E+02 0.481E+03   0.217E+02 -.231E+02 0.726E+01   0.173E-03 -.292E-03 0.427E-03
   -.776E+02 -.159E+03 -.948E+03   0.104E+03 0.152E+03 0.976E+03   -.265E+02 0.682E+01 -.279E+02   -.308E-03 -.112E-03 0.477E-03
   -.947E+02 0.830E+01 -.927E+03   0.116E+03 0.229E+02 0.938E+03   -.214E+02 -.313E+02 -.105E+02   -.169E-03 0.785E-04 0.128E-02
   0.870E+02 -.151E+03 -.706E+03   -.992E+02 0.173E+03 0.678E+03   0.128E+02 -.226E+02 0.279E+02   0.371E-04 0.348E-03 0.114E-02
   -.430E+02 0.654E+01 -.914E+03   0.207E+02 -.153E+02 0.936E+03   0.214E+02 0.945E+01 -.227E+02   -.176E-03 0.142E-03 0.826E-03
   0.113E+03 -.111E+03 -.728E+03   -.143E+03 0.129E+03 0.758E+03   0.268E+02 -.158E+02 -.293E+02   -.444E-03 0.286E-03 0.728E-03
   -.121E+02 -.496E+02 0.133E+03   0.142E+02 0.565E+02 -.133E+03   -.212E+01 -.686E+01 -.533E+00   -.115E-04 -.711E-04 -.291E-04
   -.436E+02 -.177E+02 0.210E+03   0.475E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.708E+01   -.367E-05 -.363E-04 -.705E-04
   -.196E+02 -.466E+02 0.140E+03   0.227E+02 0.532E+02 -.140E+03   -.307E+01 -.656E+01 0.130E+00   -.416E-05 -.356E-04 -.405E-05
   -.430E+02 -.137E+02 0.210E+03   0.468E+02 0.156E+02 -.217E+03   -.373E+01 -.196E+01 0.721E+01   0.107E-04 0.470E-04 -.137E-03
   -.144E+02 -.493E+02 0.135E+03   0.167E+02 0.560E+02 -.134E+03   -.229E+01 -.675E+01 -.475E+00   -.132E-04 -.614E-04 -.119E-04
   -.410E+02 -.153E+02 0.212E+03   0.442E+02 0.174E+02 -.219E+03   -.327E+01 -.211E+01 0.739E+01   0.456E-05 -.522E-04 -.264E-04
   -.170E+02 -.484E+02 0.136E+03   0.196E+02 0.551E+02 -.135E+03   -.259E+01 -.670E+01 -.325E+00   -.342E-04 -.370E-04 0.141E-04
   -.419E+02 -.148E+02 0.211E+03   0.453E+02 0.167E+02 -.219E+03   -.338E+01 -.199E+01 0.737E+01   0.904E-06 0.508E-04 -.767E-04
   -.325E+02 0.388E+02 -.274E+02   0.382E+02 -.419E+02 0.229E+02   -.567E+01 0.305E+01 0.444E+01   -.297E-04 -.189E-04 0.491E-04
   0.458E+02 0.545E+02 -.959E+02   -.517E+02 -.592E+02 0.924E+02   0.582E+01 0.465E+01 0.340E+01   -.315E-04 -.926E-04 0.350E-04
   0.478E+02 -.753E+02 -.145E+03   -.529E+02 0.820E+02 0.145E+03   0.502E+01 -.661E+01 0.550E+00   -.916E-04 -.496E-06 0.932E-04
   -.251E+02 0.748E+02 -.162E+03   0.276E+02 -.825E+02 0.163E+03   -.244E+01 0.774E+01 -.461E+00   0.285E-04 -.282E-04 0.198E-03
   0.304E+02 -.400E+01 -.200E+03   -.347E+02 0.146E+01 0.207E+03   0.424E+01 0.250E+01 -.667E+01   -.428E-07 0.384E-04 0.251E-03
   -.877E+02 -.104E+02 -.157E+03   0.942E+02 0.116E+02 0.158E+03   -.752E+01 -.103E+01 -.148E+01   -.247E-04 0.354E-04 0.861E-04
   -.586E+02 0.279E+02 -.141E+03   0.699E+02 -.344E+02 0.144E+03   -.849E+01 0.494E+01 -.266E+01   -.784E-04 0.333E-04 0.844E-04
   0.390E+02 -.382E+02 -.684E+02   -.403E+02 0.389E+02 0.617E+02   0.221E+01 -.119E+01 0.748E+01   -.462E-04 0.496E-04 0.166E-03
 -----------------------------------------------------------------------------------------------
   -.130E+03 -.459E+02 0.884E+02   -.249E-12 0.874E-12 -.753E-12   0.130E+03 0.460E+02 -.884E+02   -.791E-03 0.674E-03 0.248E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.24038      1.25116      9.04017         0.005172      0.064754      0.072076
      3.63426      1.19171      7.19257        -0.078695     -0.054606     -0.070928
      2.94929      0.85867     14.26240        -0.034031     -0.072461     -0.086631
      0.97123      3.85722      3.50329        -0.012662     -0.028927     -0.019188
      0.90298      3.70573     10.83359        -0.163356      0.492254     -0.633887
      3.41744      3.59745      5.35298        -0.004301      0.008373     -0.075911
      3.35340      3.37397     12.56275         0.069815      0.040854      0.184022
      1.24822      6.13428      8.94548        -0.106792     -0.230120      0.224826
      3.69168      6.06675      7.18110        -0.032995      0.006169      0.039012
      3.21627      5.75757     14.48025         0.347736     -0.143094      0.244984
      1.09875      8.71490      3.43082        -0.003615     -0.010793     -0.034036
      0.85291      8.51974     10.85694         0.274525     -0.131701     -0.073837
      3.49687      8.47842      5.34982        -0.012591     -0.033266     -0.080751
      3.36014      8.17691     12.62829         0.073616     -0.101679      0.101356
      6.08082      1.67149      9.05690         0.020856     -0.052702     -0.212300
      8.46497      0.94761      7.21716         0.075013     -0.025698     -0.104577
      7.93411      1.18263     14.44791        -0.010423     -0.034307     -0.010711
      5.80672      3.57953      3.47663         0.043501     -0.017040     -0.008471
      5.83939      4.12208     10.79654        -0.294648      0.855583     -0.225754
      8.24510      3.37049      5.37307         0.016683      0.057250     -0.078725
      8.16053      3.43685     12.55342         0.054976     -0.020224     -0.021909
      6.15272      6.59847      9.01979        -0.059097     -0.079205      0.117277
      8.52731      5.87548      7.14392         0.060315      0.016395      0.024955
      7.97489      6.39393     15.24596        -0.281694     -0.071263     -0.105343
      5.87792      8.45681      3.45466         0.041721     -0.005925      0.001528
      5.74215      8.99612     10.84903         0.341283     -0.637709      0.549183
      8.34349      8.26946      5.30158        -0.001160      0.011191     -0.101232
      8.19037      8.33613     12.75796         0.032391      0.123211     -0.083376
      9.40253      3.76723     15.24846         0.137509     -0.098851      0.020524
      5.29443      2.09178     15.20822        -0.121452      0.231003      0.100457
      5.56039      4.98049     16.36703         0.905799     -0.397476     -0.204464
      0.68906      0.15158      2.41805        -0.010838     -0.016812      0.017895
      0.78567      0.28331     10.26951        -0.112452      0.010982     -0.073863
      2.92915      2.34931      6.28508         0.005112      0.009624      0.031836
      2.93120      1.81671     12.93491        -0.018394      0.024776     -0.058050
      1.49618      2.62137      2.51760         0.005167      0.037767      0.008482
      1.51343      2.69829      9.71899        -0.019784     -0.156939     -0.069950
      4.06631      4.77389      6.27283         0.020509     -0.071533     -0.011114
      3.48644      4.26098     13.93741         0.037179     -0.220769     -0.088517
      4.52441      3.01355      4.30959         0.033300     -0.021496      0.009712
      4.36128      3.65678     11.25752        -0.537619     -0.675474      1.224265
      2.16173      4.24702      4.55125        -0.041905      0.021292      0.016313
      1.92342      3.96522     12.03001         0.043555      0.004100      0.003087
      2.59657      0.68791      8.34404         0.027964     -0.004359     -0.018642
      1.47760      0.68544     14.93699        -0.049472      0.013518      0.006801
      0.12807      1.41329      7.87155        -0.036572      0.028404     -0.029330
      8.73908      2.23954     15.42384        -0.004218      0.049401      0.023212
      0.48642      5.07362      2.56712        -0.004837     -0.015429      0.021190
      0.68239      5.13945     10.10047        -0.272433      0.169848     -0.471550
      2.99592      7.23511      6.28094        -0.015183      0.049566     -0.008817
      3.68324      6.69645     13.21289         0.157995      0.138888      0.228867
      1.60715      7.43449      2.49554         0.004384      0.001008      0.018839
      1.39514      7.58721      9.65202        -0.022444      0.132905      0.052800
      4.10124      9.67208      6.28252         0.019765     -0.028182      0.021091
      3.66482      9.20278     13.85431        -0.004562     -0.040897     -0.045186
      4.63566      7.89038      4.34491         0.014279      0.003175      0.029266
      4.27747      8.48321     11.32740         0.139699     -0.003064     -0.095861
      2.26703      9.11407      4.49902        -0.018793      0.024717      0.029866
      1.81135      8.41868     12.17294         0.071584     -0.052655      0.010873
      2.69151      5.62938      8.39388         0.063245      0.022070     -0.069076
      0.27148      6.26216      7.65740        -0.010552      0.064997     -0.076880
      8.99026      5.23223     15.91606        -0.054287      0.112479      0.055556
      5.42859      9.62889      2.44543         0.010514     -0.012407      0.010938
      5.59987      0.78541     10.34024         0.069250     -0.046523      0.235589
      7.95691      1.90265      6.00586        -0.027964      0.026124      0.036900
      7.64476      1.95258     13.02704         0.035123      0.027859     -0.016940
      6.33020      2.31104      2.53359        -0.014585      0.024320      0.007182
      6.41125      3.16724      9.60722         0.081460     -0.051369      0.195413
      8.55761      4.33848      6.64003        -0.012838     -0.088109     -0.034569
      8.98660      4.16841     13.72393         0.038523      0.034026      0.013696
      9.49345      3.21236      4.35201         0.052077     -0.030885     -0.000839
      9.21417      3.18482     11.40914         1.039822     -0.322310     -1.709100
      6.97112      3.95283      4.55476        -0.044529      0.014122      0.011733
      6.86935      4.24399     12.05241         0.036032      0.001395     -0.013110
      7.38561      0.95345      8.42688        -0.090825      0.026359      0.078833
      6.51147      0.94902     15.24574        -0.090397      0.022549     -0.012948
      4.94423      1.81539      7.91366         0.074989      0.017092      0.085489
      3.82689      1.46157     15.51067         0.187561      0.009282      0.006085
      5.39188      4.76836      2.47371        -0.008101     -0.002356     -0.010708
      5.71996      5.64559     10.25988        -0.191184      0.058619     -0.337462
      8.04192      6.78240      5.88734        -0.033655      0.041258      0.002096
      8.15635      6.99927     13.70705         0.153772     -0.117370      0.161734
      6.37031      7.17392      2.51569         0.011789      0.017912      0.012056
      6.31022      8.09821      9.62411        -0.013708      0.119946     -0.052644
      8.65981      9.20799      6.59356         0.011034     -0.026236      0.018000
      8.63926      9.52913     13.90672         0.033994      0.021554     -0.012415
      9.59077      8.13619      4.28109         0.064094     -0.026984      0.016443
      9.11864      8.07752     11.38299        -0.760578      0.391867      1.679134
      7.07350      8.86620      4.48648        -0.054095      0.039105     -0.003033
      6.74490      8.83198     12.16245         0.062576     -0.010522      0.010220
      7.55532      6.06459      8.42570        -0.019784     -0.008288     -0.006082
      6.52655      5.64007     15.21567         0.184512      0.057751     -0.012562
      5.06044      6.64361      7.82687         0.006315      0.020779     -0.047143
      4.12366      5.74720     15.91800         0.084022     -0.299679      0.055200
      5.52275      3.33417     16.21865        -0.229157      0.199648     -0.274150
      5.27049      2.60020     13.63445         0.001133     -0.123077     -0.000100
      8.07382      7.58656     16.36737         0.046947     -0.130095     -0.058348
      1.18162      3.57082     15.78168        -0.052366     -0.044513     -0.046308
      1.67451      6.27276     14.71728         0.579563     -0.011517      0.321831
      6.34513      5.00645     17.87115        -0.808196      0.709410     -0.463834
      3.86168      6.51483     18.50240        -3.812938      2.298318     -0.194479
      0.99677      1.09538      2.51430         0.003072     -0.016160     -0.012848
      1.93781      2.90544      1.70088         0.007478     -0.015698     -0.003728
      0.92650      5.96792      2.56807         0.009634      0.010020     -0.010480
      2.03831      7.68318      1.66149         0.000344     -0.015549      0.005417
      5.76374      0.82128      2.53251         0.003408     -0.014956     -0.027627
      6.70644      2.57656      1.67841         0.000208     -0.011951      0.002614
      5.76637      5.69054      2.53888         0.013649      0.017429     -0.010756
      6.75992      7.42664      1.66255         0.004160     -0.019477      0.004949
      5.99380      2.20564     13.09822         0.001241     -0.010156     -0.054777
      0.79796      0.13123     14.50908        -0.075042     -0.038825     -0.023199
      7.47731      8.34725     16.27278        -0.006548      0.032526      0.000370
      1.45436      2.63030     15.82277         0.006798      0.029195      0.000734
      1.19720      5.96383     15.50698        -0.009509     -0.038527      0.155205
      7.31368      5.14987     18.02405        -1.029713      0.140236     -0.591859
      4.63493      6.06268     18.69615         2.890438     -1.581717      0.002337
      3.63004      6.64121     17.55088         0.887391     -0.565346      0.770567
 -----------------------------------------------------------------------------------
    total drift:                                0.068883      0.071352      0.023104


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -846.1671302846 eV

  energy  without entropy=     -846.1787261656  energy(sigma->0) =     -846.17099558
 


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




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



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   0.517   2.115
    2        0.619   0.978   0.513   2.110
    3        0.632   0.989   0.505   2.125
    4        0.627   0.982   0.503   2.113
    5        0.624   0.998   0.531   2.154
    6        0.619   0.975   0.509   2.103
    7        0.604   0.924   0.470   1.998
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.618   0.944   0.470   2.031
   11        0.627   0.983   0.505   2.115
   12        0.620   0.982   0.517   2.119
   13        0.619   0.975   0.508   2.102
   14        0.623   0.984   0.514   2.120
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.620   0.953   0.477   2.050
   18        0.629   0.982   0.501   2.112
   19        0.622   0.987   0.519   2.129
   20        0.617   0.981   0.519   2.118
   21        0.636   1.032   0.557   2.225
   22        0.619   0.988   0.526   2.134
   23        0.621   0.989   0.524   2.133
   24        0.618   0.938   0.462   2.019
   25        0.629   0.982   0.500   2.112
   26        0.616   0.967   0.503   2.085
   27        0.617   0.981   0.518   2.116
   28        0.601   0.900   0.440   1.941
   29        0.623   0.957   0.475   2.055
   30        0.627   0.973   0.490   2.091
   31        0.606   0.902   0.435   1.944
   32        1.239   2.973   0.009   4.220
   33        1.232   2.999   0.005   4.236
   34        1.235   2.987   0.006   4.228
   35        1.236   2.979   0.006   4.220
   36        1.238   2.973   0.010   4.220
   37        1.234   2.999   0.006   4.239
   38        1.233   2.996   0.005   4.234
   39        1.236   3.002   0.006   4.243
   40        1.235   2.990   0.006   4.230
   41        1.234   2.978   0.005   4.216
   42        1.234   2.991   0.005   4.230
   43        1.238   3.007   0.006   4.252
   44        1.235   2.991   0.006   4.232
   45        1.240   2.972   0.010   4.221
   46        1.230   3.005   0.005   4.240
   47        1.236   2.961   0.006   4.203
   48        1.239   2.972   0.009   4.220
   49        1.232   3.001   0.005   4.238
   50        1.235   2.988   0.006   4.228
   51        1.236   2.984   0.006   4.225
   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   2.987   0.007   4.234
   56        1.235   2.991   0.006   4.231
   57        1.232   3.000   0.005   4.238
   58        1.234   2.992   0.005   4.231
   59        1.234   2.993   0.005   4.232
   60        1.236   2.989   0.006   4.231
   61        1.233   3.001   0.005   4.239
   62        1.241   2.951   0.006   4.197
   63        1.240   2.971   0.009   4.219
   64        1.235   2.992   0.006   4.233
   65        1.234   2.997   0.006   4.236
   66        1.242   2.991   0.007   4.240
   67        1.238   2.973   0.010   4.221
   68        1.236   2.988   0.006   4.230
   69        1.233   3.002   0.005   4.240
   70        1.241   2.998   0.007   4.246
   71        1.230   3.006   0.005   4.240
   72        1.233   3.021   0.006   4.260
   73        1.232   2.996   0.005   4.233
   74        1.238   2.998   0.006   4.242
   75        1.232   3.005   0.005   4.242
   76        1.241   2.953   0.007   4.201
   77        1.231   3.005   0.005   4.241
   78        1.244   2.970   0.008   4.222
   79        1.239   2.972   0.009   4.220
   80        1.234   3.001   0.005   4.241
   81        1.235   2.994   0.006   4.235
   82        1.229   2.973   0.005   4.207
   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   4.189
   87        1.229   3.009   0.004   4.242
   88        1.238   2.960   0.006   4.203
   89        1.233   2.995   0.005   4.233
   90        1.230   2.980   0.004   4.214
   91        1.231   3.008   0.005   4.244
   92        1.240   2.980   0.006   4.227
   93        1.231   3.007   0.005   4.242
   94        1.234   2.942   0.005   4.181
   95        1.234   2.985   0.005   4.223
   96        1.245   2.982   0.010   4.238
   97        1.244   2.954   0.011   4.208
   98        1.246   2.956   0.011   4.212
   99        1.246   2.953   0.011   4.209
  100        1.232   2.941   0.008   4.182
  101        1.237   2.987   0.015   4.239
  102        0.138   0.006   0.000   0.145
  103        0.153   0.006   0.000   0.159
  104        0.138   0.006   0.000   0.145
  105        0.153   0.006   0.000   0.159
  106        0.138   0.006   0.000   0.145
  107        0.153   0.006   0.000   0.159
  108        0.138   0.006   0.000   0.145
  109        0.153   0.006   0.000   0.159
  110        0.147   0.006   0.000   0.154
  111        0.148   0.006   0.000   0.155
  112        0.152   0.006   0.000   0.159
  113        0.148   0.006   0.000   0.154
  114        0.151   0.006   0.000   0.157
  115        0.143   0.005   0.000   0.149
  116        0.172   0.008   0.001   0.180
  117        0.148   0.006   0.000   0.154
--------------------------------------------------
tot         108.10  239.21   16.04  363.35
 

 total amount of memory used by VASP MPI-rank0   426156. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12090. 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):     1069.450
                            User time (sec):      882.723
                          System time (sec):      186.728
                         Elapsed time (sec):     1070.541
  
                   Maximum memory used (kb):      941492.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       313114
                          Major page faults:            0
                 Voluntary context switches:        23805