./iterations/neb0_image06_iter61_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  16:41:39
 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  0.125  0.130  0.386-  46 1.62  37 1.62  44 1.63  33 1.63
   2  0.370  0.124  0.307-  77 1.62  54 1.63  44 1.63  34 1.63
   3  0.302  0.089  0.609-  55 1.63  45 1.63  78 1.64  35 1.64
   4  0.097  0.397  0.150-  48 1.61  71 1.62  42 1.63  36 1.67
   5  0.090  0.382  0.463-  43 1.59  37 1.62  49 1.63  72 1.63
   6  0.348  0.371  0.229-  42 1.63  38 1.63  40 1.63  34 1.63
   7  0.343  0.346  0.536-  39 1.64  43 1.64  35 1.65  41 1.66
   8  0.125  0.631  0.382-  61 1.62  53 1.62  60 1.63  49 1.63
   9  0.376  0.624  0.307-  93 1.62  38 1.62  50 1.63  60 1.63
  10  0.322  0.593  0.615-  39 1.61  51 1.63  99 1.64  94 1.66
  11  0.110  0.896  0.147-  32 1.61  87 1.62  58 1.63  52 1.67
  12  0.085  0.876  0.464-  53 1.62  33 1.62  88 1.63  59 1.63
  13  0.356  0.872  0.229-  58 1.62  56 1.63  54 1.63  50 1.63
  14  0.343  0.841  0.539-  57 1.61  51 1.62  55 1.63  59 1.63
  15  0.621  0.173  0.387-  75 1.62  77 1.62  68 1.63  64 1.63
  16  0.866  0.099  0.308-  46 1.62  75 1.62  85 1.62  65 1.62
  17  0.809  0.125  0.618-  66 1.65  76 1.65  47 1.65  86 1.66
  18  0.593  0.369  0.149-  79 1.61  73 1.63  40 1.63  67 1.67
  19  0.597  0.425  0.461-  41 1.62  80 1.62  74 1.63  68 1.63
  20  0.843  0.347  0.230-  71 1.62  73 1.62  65 1.62  69 1.62
  21  0.835  0.354  0.536-  72 1.58  74 1.61  70 1.61  66 1.64
  22  0.629  0.679  0.385-  91 1.61  93 1.62  80 1.62  84 1.62
  23  0.872  0.605  0.305-  69 1.62  91 1.62  61 1.62  81 1.62
  24  0.812  0.659  0.654-  92 1.63  97 1.64  82 1.67  62 1.68
  25  0.600  0.869  0.148-  63 1.61  56 1.63  89 1.63  83 1.66
  26  0.587  0.925  0.463-  84 1.62  64 1.62  57 1.62  90 1.66
  27  0.853  0.850  0.227-  87 1.62  89 1.62  81 1.63  85 1.63
  28  0.836  0.856  0.546-  90 1.64  82 1.66  88 1.70  86 1.72
  29  0.963  0.389  0.651-  98 1.63  70 1.63  62 1.66  47 1.67
  30  0.538  0.227  0.652-  95 1.61  78 1.63  96 1.66  76 1.67
  31  0.577  0.514  0.716-  95 1.66 100 1.68  92 1.68 101 1.72  94 2.07
  32  0.068  0.017  0.103- 102 1.00  11 1.61
  33  0.078  0.031  0.439-  12 1.62   1 1.63
  34  0.298  0.243  0.268-   2 1.63   6 1.63
  35  0.302  0.186  0.552-   3 1.64   7 1.65
  36  0.151  0.271  0.108- 103 0.97   4 1.67
  37  0.153  0.278  0.415-   1 1.62   5 1.62
  38  0.415  0.491  0.268-   9 1.62   6 1.63
  39  0.353  0.438  0.594-  10 1.61   7 1.64
  40  0.462  0.311  0.184-   6 1.63  18 1.63
  41  0.445  0.377  0.481-  19 1.62   7 1.66
  42  0.219  0.437  0.194-   6 1.63   4 1.63
  43  0.195  0.407  0.514-   5 1.59   7 1.64
  44  0.264  0.072  0.356-   1 1.63   2 1.63
  45  0.150  0.072  0.638- 111 0.98   3 1.63
  46  0.010  0.147  0.336-  16 1.62   1 1.62
  47  0.897  0.231  0.659-  17 1.65  29 1.67
  48  0.047  0.522  0.110- 104 1.00   4 1.61
  49  0.067  0.529  0.431-   5 1.63   8 1.63
  50  0.305  0.744  0.268-   9 1.63  13 1.63
  51  0.378  0.689  0.562-  14 1.62  10 1.63
  52  0.162  0.765  0.107- 105 0.97  11 1.67
  53  0.140  0.780  0.412-  12 1.62   8 1.62
  54  0.418  0.994  0.268-   2 1.63  13 1.63
  55  0.375  0.945  0.592-   3 1.63  14 1.63
  56  0.473  0.811  0.186-  13 1.63  25 1.63
  57  0.436  0.872  0.484-  14 1.61  26 1.62
  58  0.230  0.937  0.192-  13 1.62  11 1.63
  59  0.184  0.864  0.520-  12 1.63  14 1.63
  60  0.273  0.579  0.358-   8 1.63   9 1.63
  61  0.025  0.644  0.327-  23 1.62   8 1.62
  62  0.921  0.540  0.679-  29 1.66  24 1.68
  63  0.554  0.990  0.105- 106 1.00  25 1.61
  64  0.572  0.082  0.442-  26 1.62  15 1.63
  65  0.814  0.197  0.257-  16 1.62  20 1.62
  66  0.782  0.201  0.556-  21 1.64  17 1.65
  67  0.647  0.239  0.108- 107 0.97  18 1.67
  68  0.655  0.327  0.410-  15 1.63  19 1.63
  69  0.875  0.447  0.284-  23 1.62  20 1.62
  70  0.920  0.429  0.586-  21 1.61  29 1.63
  71  0.972  0.331  0.186-  20 1.62   4 1.62
  72  0.943  0.328  0.487-  21 1.58   5 1.63
  73  0.713  0.407  0.195-  20 1.62  18 1.63
  74  0.703  0.437  0.514-  21 1.61  19 1.63
  75  0.755  0.099  0.360-  15 1.62  16 1.62
  76  0.664  0.111  0.653-  17 1.65  30 1.67
  77  0.505  0.188  0.338-  15 1.62   2 1.62
  78  0.391  0.151  0.662-  30 1.63   3 1.64
  79  0.551  0.491  0.106- 108 1.00  18 1.61
  80  0.584  0.581  0.438-  19 1.62  22 1.62
  81  0.823  0.698  0.252-  23 1.62  27 1.63
  82  0.829  0.719  0.587-  28 1.66  24 1.67
  83  0.651  0.738  0.108- 109 0.97  25 1.66
  84  0.645  0.833  0.411-  26 1.62  22 1.62
  85  0.886  0.947  0.282-  16 1.62  27 1.63
  86  0.880  0.979  0.595-  17 1.66  28 1.72
  87  0.981  0.837  0.183-  27 1.62  11 1.62
  88  0.933  0.831  0.486-  12 1.63  28 1.70
  89  0.723  0.911  0.192-  27 1.62  25 1.63
  90  0.689  0.907  0.519-  28 1.64  26 1.66
  91  0.773  0.624  0.360-  22 1.61  23 1.62
  92  0.662  0.589  0.662-  24 1.63  31 1.68
  93  0.517  0.683  0.334-  22 1.62   9 1.62
  94  0.410  0.601  0.675- 117 1.00  10 1.66  31 2.07
  95  0.547  0.353  0.696-  30 1.61  31 1.66
  96  0.540  0.275  0.584- 110 0.98  30 1.66
  97  0.836  0.785  0.700- 112 0.97  24 1.64
  98  0.120  0.369  0.673- 113 0.98  29 1.63
  99  0.168  0.651  0.628- 114 0.98  10 1.64
 100  0.699  0.484  0.766- 115 0.97  31 1.68
 101  0.470  0.587  0.766- 116 0.96  31 1.72
 102  0.100  0.114  0.108-  32 1.00
 103  0.196  0.300  0.073-  36 0.97
 104  0.092  0.614  0.110-  48 1.00
 105  0.206  0.790  0.071-  52 0.97
 106  0.589  0.086  0.108-  63 1.00
 107  0.685  0.266  0.072-  67 0.97
 108  0.589  0.586  0.109-  79 1.00
 109  0.691  0.764  0.071-  83 0.97
 110  0.612  0.228  0.562-  96 0.98
 111  0.081  0.015  0.619-  45 0.98
 112  0.770  0.860  0.696-  97 0.97
 113  0.148  0.272  0.674-  98 0.98
 114  0.117  0.613  0.661-  99 0.98
 115  0.786  0.532  0.763- 100 0.97
 116  0.513  0.604  0.802- 101 0.96
 117  0.380  0.645  0.712-  94 1.00
 
  LATTYP: Found a simple tetragonal cell.
 ALAT       =     9.7443200000
 C/A-ratio  =     2.4042395980
  
  Lattice vectors:
  
 A1 = (   9.7443200000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   9.7443200000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  23.4276800000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

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


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


The constrained configuration has the point symmetry C_1 .


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


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

                                     Primitive cell                                     

  volume of cell :    2224.4997

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

  length of vectors
     9.744320000  9.744320000 23.427680000     0.102623888  0.102623888  0.042684551

  position of ions in fractional coordinates (direct lattice)
     0.124541830  0.129961410  0.386084840
     0.370210980  0.123859960  0.307220580
     0.302334870  0.088934940  0.609232140
     0.096921040  0.397404880  0.149745330
     0.089916880  0.381858980  0.462636230
     0.347960300  0.370746880  0.228698520
     0.342640580  0.346051450  0.535941170
     0.125347140  0.631085870  0.382042970
     0.376103820  0.624155860  0.306731090
     0.322301030  0.592836080  0.614899770
     0.110007700  0.895919560  0.146652340
     0.084778990  0.875891090  0.463632970
     0.356111730  0.871650610  0.228563860
     0.342827790  0.841029080  0.538951560
     0.621287120  0.173096820  0.386798770
     0.865957960  0.098809740  0.308270210
     0.809397730  0.124615950  0.617837580
     0.593157620  0.368907190  0.148607390
     0.596510680  0.424586610  0.461054590
     0.843393330  0.347455170  0.229556220
     0.834776960  0.353602280  0.536087890
     0.628665820  0.678722650  0.385214770
     0.872355410  0.604526520  0.305144270
     0.812357130  0.659327310  0.653831130
     0.600464210  0.869432800  0.147669780
     0.586530870  0.924778820  0.463295060
     0.853490920  0.850206790  0.226504610
     0.836476900  0.855743950  0.545612020
     0.962854510  0.388591070  0.651057780
     0.537928350  0.227253950  0.652016540
     0.577363390  0.514005300  0.716238570
     0.067963660  0.017118220  0.103422470
     0.077878230  0.030636940  0.438558770
     0.297849850  0.242658180  0.268484810
     0.301677200  0.186157460  0.552051900
     0.150793550  0.270577460  0.107671660
     0.152563290  0.278471070  0.415059810
     0.414549870  0.491477590  0.267962230
     0.353300960  0.438122280  0.594266190
     0.461561620  0.310824300  0.184162140
     0.444820840  0.376834910  0.480731430
     0.219094880  0.437408230  0.194477140
     0.195295340  0.407094730  0.513538120
     0.263719420  0.072158670  0.356370560
     0.150119690  0.072220500  0.637588560
     0.010392970  0.146599630  0.336202620
     0.897479380  0.231003150  0.658551520
     0.047168040  0.522236800  0.109785680
     0.067279450  0.528992750  0.431343270
     0.304702730  0.744057370  0.268308350
     0.377697310  0.688711470  0.562483370
     0.162181720  0.764518770  0.106730200
     0.140424710  0.780191060  0.412201340
     0.418134260  0.994148900  0.268375910
     0.375034080  0.944872240  0.591595800
     0.472979340  0.811304180  0.185669740
     0.436220550  0.872142610  0.483714140
     0.229900540  0.936883940  0.192247800
     0.183554090  0.864299030  0.519652120
     0.273463250  0.579271410  0.358498040
     0.025109600  0.644209200  0.327061960
     0.920628100  0.539569120  0.679223110
     0.554352810  0.989716900  0.104591160
     0.571930130  0.082164120  0.441577700
     0.813818180  0.196820070  0.256566700
     0.781844650  0.201398810  0.556362380
     0.646879780  0.238729830  0.108354280
     0.655196980  0.326596900  0.410288960
     0.875465000  0.446794050  0.283635980
     0.920040660  0.428963810  0.585823730
     0.971504110  0.331227680  0.185972760
     0.942843530  0.328401110  0.487203130
     0.712653070  0.407217350  0.194626860
     0.703016620  0.437355250  0.514250180
     0.755190000  0.099409530  0.359906590
     0.664144830  0.110654530  0.653274650
     0.504645980  0.187864810  0.338000330
     0.391427330  0.151369880  0.662419520
     0.550585220  0.490909950  0.105798450
     0.584254040  0.580934560  0.438147600
     0.822542890  0.697598710  0.251507750
     0.828913280  0.718630150  0.587201910
     0.650995670  0.737777510  0.107590430
     0.644828700  0.832632490  0.411010140
     0.885953380  0.946521790  0.281652410
     0.879510390  0.978861400  0.595013030
     0.981491860  0.836529810  0.182945380
     0.933039520  0.830509240  0.486086910
     0.723159970  0.911446640  0.191712540
     0.689429690  0.907133890  0.519104120
     0.772605710  0.623934630  0.359856240
     0.662229630  0.589496990  0.662139650
     0.516571310  0.683355240  0.334295690
     0.410410350  0.600812810  0.675343100
     0.547326120  0.353264500  0.696120840
     0.540489190  0.275205790  0.584168860
     0.835748320  0.784802330  0.699590720
     0.120018260  0.368525090  0.672922600
     0.167861140  0.650744410  0.628189360
     0.698797010  0.484389030  0.765737000
     0.470008290  0.586817200  0.766297510
     0.099541930  0.113974870  0.107530950
     0.196114970  0.299730350  0.072810360
     0.092330130  0.614014030  0.109825910
     0.206428920  0.790040500  0.071129010
     0.588746660  0.085845650  0.108308260
     0.685490120  0.265978660  0.071851230
     0.589016970  0.585547950  0.108580270
     0.690978830  0.763712720  0.071174540
     0.611602700  0.228358810  0.561651170
     0.080774630  0.015192400  0.619006220
     0.770387170  0.859714470  0.696160330
     0.147815170  0.271803910  0.674228820
     0.117411150  0.613053470  0.660667640
     0.785655300  0.531653370  0.763247850
     0.513432740  0.604340670  0.802206940
     0.380285810  0.644620970  0.711915220

  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) 
   0.12454183  0.12996141  0.38608484
   0.37021098  0.12385996  0.30722058
   0.30233487  0.08893494  0.60923214
   0.09692104  0.39740488  0.14974533
   0.08991688  0.38185898  0.46263623
   0.34796030  0.37074688  0.22869852
   0.34264058  0.34605145  0.53594117
   0.12534714  0.63108587  0.38204297
   0.37610382  0.62415586  0.30673109
   0.32230103  0.59283608  0.61489977
   0.11000770  0.89591956  0.14665234
   0.08477899  0.87589109  0.46363297
   0.35611173  0.87165061  0.22856386
   0.34282779  0.84102908  0.53895156
   0.62128712  0.17309682  0.38679877
   0.86595796  0.09880974  0.30827021
   0.80939773  0.12461595  0.61783758
   0.59315762  0.36890719  0.14860739
   0.59651068  0.42458661  0.46105459
   0.84339333  0.34745517  0.22955622
   0.83477696  0.35360228  0.53608789
   0.62866582  0.67872265  0.38521477
   0.87235541  0.60452652  0.30514427
   0.81235713  0.65932731  0.65383113
   0.60046421  0.86943280  0.14766978
   0.58653087  0.92477882  0.46329506
   0.85349092  0.85020679  0.22650461
   0.83647690  0.85574395  0.54561202
   0.96285451  0.38859107  0.65105778
   0.53792835  0.22725395  0.65201654
   0.57736339  0.51400530  0.71623857
   0.06796366  0.01711822  0.10342247
   0.07787823  0.03063694  0.43855877
   0.29784985  0.24265818  0.26848481
   0.30167720  0.18615746  0.55205190
   0.15079355  0.27057746  0.10767166
   0.15256329  0.27847107  0.41505981
   0.41454987  0.49147759  0.26796223
   0.35330096  0.43812228  0.59426619
   0.46156162  0.31082430  0.18416214
   0.44482084  0.37683491  0.48073143
   0.21909488  0.43740823  0.19447714
   0.19529534  0.40709473  0.51353812
   0.26371942  0.07215867  0.35637056
   0.15011969  0.07222050  0.63758856
   0.01039297  0.14659963  0.33620262
   0.89747938  0.23100315  0.65855152
   0.04716804  0.52223680  0.10978568
   0.06727945  0.52899275  0.43134327
   0.30470273  0.74405737  0.26830835
   0.37769731  0.68871147  0.56248337
   0.16218172  0.76451877  0.10673020
   0.14042471  0.78019106  0.41220134
   0.41813426  0.99414890  0.26837591
   0.37503408  0.94487224  0.59159580
   0.47297934  0.81130418  0.18566974
   0.43622055  0.87214261  0.48371414
   0.22990054  0.93688394  0.19224780
   0.18355409  0.86429903  0.51965212
   0.27346325  0.57927141  0.35849804
   0.02510960  0.64420920  0.32706196
   0.92062810  0.53956912  0.67922311
   0.55435281  0.98971690  0.10459116
   0.57193013  0.08216412  0.44157770
   0.81381818  0.19682007  0.25656670
   0.78184465  0.20139881  0.55636238
   0.64687978  0.23872983  0.10835428
   0.65519698  0.32659690  0.41028896
   0.87546500  0.44679405  0.28363598
   0.92004066  0.42896381  0.58582373
   0.97150411  0.33122768  0.18597276
   0.94284353  0.32840111  0.48720313
   0.71265307  0.40721735  0.19462686
   0.70301662  0.43735525  0.51425018
   0.75519000  0.09940953  0.35990659
   0.66414483  0.11065453  0.65327465
   0.50464598  0.18786481  0.33800033
   0.39142733  0.15136988  0.66241952
   0.55058522  0.49090995  0.10579845
   0.58425404  0.58093456  0.43814760
   0.82254289  0.69759871  0.25150775
   0.82891328  0.71863015  0.58720191
   0.65099567  0.73777751  0.10759043
   0.64482870  0.83263249  0.41101014
   0.88595338  0.94652179  0.28165241
   0.87951039  0.97886140  0.59501303
   0.98149186  0.83652981  0.18294538
   0.93303952  0.83050924  0.48608691
   0.72315997  0.91144664  0.19171254
   0.68942969  0.90713389  0.51910412
   0.77260571  0.62393463  0.35985624
   0.66222963  0.58949699  0.66213965
   0.51657131  0.68335524  0.33429569
   0.41041035  0.60081281  0.67534310
   0.54732612  0.35326450  0.69612084
   0.54048919  0.27520579  0.58416886
   0.83574832  0.78480233  0.69959072
   0.12001826  0.36852509  0.67292260
   0.16786114  0.65074441  0.62818936
   0.69879701  0.48438903  0.76573700
   0.47000829  0.58681720  0.76629751
   0.09954193  0.11397487  0.10753095
   0.19611497  0.29973035  0.07281036
   0.09233013  0.61401403  0.10982591
   0.20642892  0.79004050  0.07112901
   0.58874666  0.08584565  0.10830826
   0.68549012  0.26597866  0.07185123
   0.58901697  0.58554795  0.10858027
   0.69097883  0.76371272  0.07117454
   0.61160270  0.22835881  0.56165117
   0.08077463  0.01519240  0.61900622
   0.77038717  0.85971447  0.69616033
   0.14781517  0.27180391  0.67422882
   0.11741115  0.61305347  0.66066764
   0.78565530  0.53165337  0.76324785
   0.51343274  0.60434067  0.80220694
   0.38028581  0.64462097  0.71191522
 
 position of ions in cartesian coordinates  (Angst):
   1.21357544  1.26638557  9.04507208
   3.60745426  1.20693109  7.19746544
   2.94604772  0.86661051 14.27289562
   0.94442963  3.87244032  3.50818567
   0.87617885  3.72095610 10.83849355
   3.39063651  3.61267624  5.35787574
   3.33879946  3.37203607 12.55585823
   1.22142264  6.14950266  8.95038045
   3.66487598  6.08197443  7.18599782
   3.14060437  5.77678447 14.40567504
   1.07195023  8.73012689  3.43572409
   0.82611361  8.53496307 10.86184486
   3.47006665  8.49364247  5.35472097
   3.34062369  8.19525648 12.62638468
   6.05402051  1.68671081  9.06179781
   8.43817147  0.96283373  7.22205583
   7.88703049  1.21429769 14.47450112
   5.77991766  3.59474971  3.48152638
   5.81259095  4.13730780 10.80143940
   8.21829449  3.38571436  5.37796966
   8.13433383  3.44561377 12.55929554
   6.12592092  6.61369069  9.02468836
   8.50051027  5.89069986  7.14882231
   7.91586783  6.42469629 15.31774649
   5.85111541  8.47203142  3.45956035
   5.71534449  9.01134075 10.85392841
   8.31668864  8.28468703  5.30647752
   8.15089859  8.33864289 12.78242381
   9.38236246  3.78655574 15.25277333
   5.24174598  2.21443521 15.27523485
   5.62601363  5.00863212 16.77980802
   0.66225965  0.16680541  2.42294853
   0.75887039  0.29853615 10.27441452
   2.90234425  2.36453896  6.28997621
   2.93963917  1.81397786 12.93329526
   1.46938061  2.63659336  2.52249720
   1.48662552  2.71351122  9.72388841
   4.03950659  4.78911491  6.27773338
   3.44267761  4.26920370 13.92227813
   4.49760412  3.02877144  4.31449168
   4.33447661  3.67199995 11.26242211
   2.13493062  4.26224576  4.55614820
   1.90302029  3.96686132 12.03100674
   2.56976642  0.70313717  8.34893544
   1.46281430  0.70373966 14.93722076
   0.10127243  1.42851371  7.87644740
   8.74532627  2.25096861 15.42833427
   0.45962048  5.08884249  2.57202378
   0.65559249  5.15467463 10.10537210
   2.96912091  7.25033311  6.28584217
   3.68040345  6.71102495 13.17768040
   1.58035058  7.44971554  2.50044097
   1.36834331  7.60243135  9.65692109
   4.07443403  9.68730501  6.28742494
   3.65445209  9.20713747 13.85971709
   4.60886204  7.90560755  4.34981125
   4.25067263  8.49843668 11.33230008
   2.24022443  9.12929691  4.50391994
   1.78860979  8.42200632 12.17424358
   2.66471342  5.64460599  8.39877736
   0.24467598  6.27738059  7.66230294
   8.97089481  5.25773417 15.91262167
   5.40179117  9.64411818  2.45032823
   5.57307020  0.80063348 10.34514105
   7.93010477  1.91787774  6.01076255
   7.61854446  1.96249445 13.03427980
   6.30340358  2.32625986  2.53848940
   6.38444904  3.18246470  9.61211846
   8.53081111  4.35370420  6.64493298
   8.96517060  4.17996063 13.72449088
   9.46664693  3.22758851  4.35691031
   9.18736907  3.20004550 11.41403902
   6.94431956  3.96805617  4.55965580
   6.85041891  4.26172951 12.04768866
   7.35881302  0.96867827  8.43177642
   6.47163975  1.07825315 15.30470945
   4.91743192  1.83061483  7.91856357
   3.81419316  1.47499655 15.51895254
   5.36507857  4.78358364  2.47861223
   5.69315833  5.66081225 10.26478177
   8.01512113  6.79762506  5.89224308
   8.07719625  7.00256214 13.75677844
   6.34351013  7.18914015  2.52059417
   6.28341720  8.11343742  9.62901404
   8.63301324  9.22321121  6.59846253
   8.57023068  9.53833872 13.93977486
   9.56397076  8.15141416  4.28598582
   9.09183566  8.09274780 11.38788858
   7.04670216  8.88142772  4.49138004
   6.71802352  8.83940291 12.16140521
   7.52851727  6.07981869  8.43059684
   6.45297743  5.74424731 15.51239584
   5.03363615  6.65883213  7.83177245
   3.99916978  5.85451228 15.82172204
   5.33332086  3.44232233 16.30849628
   5.26669962  2.68169328 13.68572112
   8.14379907  7.64736504 16.38978752
   1.16949633  3.59102640 15.76501534
   1.63569266  6.34106177 14.71701931
   6.80930168  4.72004171 17.93944140
   4.57991118  5.71813458 17.95257285
   0.96996842  1.11060761  2.51920069
   1.91100702  2.92066844  1.70577781
   0.89969433  5.98314919  2.57296628
   2.01150945  7.69840744  1.66638768
   5.73693585  0.83650748  2.53741126
   6.67963509  2.59178118  1.68330762
   5.73956984  5.70576660  2.54378382
   6.73311883  7.44186113  1.66745435
   5.95965242  2.22520132 13.15818388
   0.78709384  0.14803961 14.50187964
   7.50689911  8.37733290 16.30942144
   1.44035832  2.64854428 15.79561704
   1.14409182  5.97378919 15.47791006
   7.65567665  5.18060057 17.88112639
   5.00305292  5.88888888 18.79384748
   3.70562662  6.28139301 16.67852196
 


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


 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   426130. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12064. 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         1344
 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) : 0.4239246E+04  (-0.2386255E+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  =     45998.63160796
  -Hartree energ DENC   =    -76106.09218482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.23849898
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =        -0.00674393
  eigenvalues    EBANDS =     -1926.58524365
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4239.24585094 eV

  energy without entropy =     4239.25259487  energy(sigma->0) =     4239.24809892


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




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



 eigenvalue-minimisations  :  3366
 total energy-change (2. order) :-0.4666500E+04  (-0.4568883E+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  =     45998.63160796
  -Hartree energ DENC   =    -76106.09218482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.23849898
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02676023
  eigenvalues    EBANDS =     -6593.11825865
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -427.25365990 eV

  energy without entropy =     -427.28042013  energy(sigma->0) =     -427.26257997


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5151372E+03  (-0.5128819E+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  =     45998.63160796
  -Hartree energ DENC   =    -76106.09218482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.23849898
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02413826
  eigenvalues    EBANDS =     -7108.25279351
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -942.39081672 eV

  energy without entropy =     -942.41495498  energy(sigma->0) =     -942.39886281


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




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



 eigenvalue-minimisations  :  3201
 total energy-change (2. order) :-0.1233394E+02  (-0.1228804E+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  =     45998.63160796
  -Hartree energ DENC   =    -76106.09218482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.23849898
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02448949
  eigenvalues    EBANDS =     -7120.58708293
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -954.72475492 eV

  energy without entropy =     -954.74924440  energy(sigma->0) =     -954.73291808


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




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



 eigenvalue-minimisations  :  3174
 total energy-change (2. order) :-0.3994948E+00  (-0.3989556E+00)
 number of electron     560.0000140 magnetization 
 augmentation part       51.9035138 magnetization 

 Broyden mixing:
  rms(total) = 0.81115E+01    rms(broyden)= 0.81059E+01
  rms(prec ) = 0.84236E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45998.63160796
  -Hartree energ DENC   =    -76106.09218482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.23849898
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02405439
  eigenvalues    EBANDS =     -7120.98614264
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.12424973 eV

  energy without entropy =     -955.14830412  energy(sigma->0) =     -955.13226786


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) : 0.1080458E+03  (-0.4700864E+02)
 number of electron     560.0000121 magnetization 
 augmentation part       42.2687260 magnetization 

 Broyden mixing:
  rms(total) = 0.37502E+01    rms(broyden)= 0.37479E+01
  rms(prec ) = 0.37832E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1339
  1.1339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45998.63160796
  -Hartree energ DENC   =    -77419.95248229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1800.03245883
  PAW double counting   =     45830.77135736   -45434.12834743
  entropy T*S    EENTRO =         0.01186162
  eigenvalues    EBANDS =     -5759.16205904
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.07843200 eV

  energy without entropy =     -847.09029362  energy(sigma->0) =     -847.08238587


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




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



 eigenvalue-minimisations  :  3525
 total energy-change (2. order) : 0.4678015E+00  (-0.1461886E+01)
 number of electron     560.0000120 magnetization 
 augmentation part       41.5804947 magnetization 

 Broyden mixing:
  rms(total) = 0.14573E+01    rms(broyden)= 0.14571E+01
  rms(prec ) = 0.14857E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2762
  1.2762  1.2762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45998.63160796
  -Hartree energ DENC   =    -77634.64536259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1811.15871180
  PAW double counting   =     65365.46798028   -64968.51621380
  entropy T*S    EENTRO =         0.01160190
  eigenvalues    EBANDS =     -5555.43612706
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.61063052 eV

  energy without entropy =     -846.62223241  energy(sigma->0) =     -846.61449782


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




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



 eigenvalue-minimisations  :  3165
 total energy-change (2. order) : 0.3536531E+00  (-0.9658373E-01)
 number of electron     560.0000121 magnetization 
 augmentation part       41.7959661 magnetization 

 Broyden mixing:
  rms(total) = 0.59756E+00    rms(broyden)= 0.59754E+00
  rms(prec ) = 0.61544E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5560
  1.0837  1.0837  2.5005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45998.63160796
  -Hartree energ DENC   =    -77737.63979428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1815.06754014
  PAW double counting   =     75250.69557242   -74853.79858202
  entropy T*S    EENTRO =         0.01160166
  eigenvalues    EBANDS =     -5455.94209426
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.25697739 eV

  energy without entropy =     -846.26857904  energy(sigma->0) =     -846.26084460


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




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



 eigenvalue-minimisations  :  3174
 total energy-change (2. order) : 0.6861804E-01  (-0.4247963E-01)
 number of electron     560.0000121 magnetization 
 augmentation part       41.7207007 magnetization 

 Broyden mixing:
  rms(total) = 0.86597E-01    rms(broyden)= 0.86553E-01
  rms(prec ) = 0.99204E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5025
  2.5156  1.0375  1.0375  1.4191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45998.63160796
  -Hartree energ DENC   =    -77871.20750252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.00129330
  PAW double counting   =     83124.93281192   -82728.60319718
  entropy T*S    EENTRO =         0.01160071
  eigenvalues    EBANDS =     -5327.67214453
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.18835935 eV

  energy without entropy =     -846.19996006  energy(sigma->0) =     -846.19222625


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) : 0.3657849E-02  (-0.6993961E-02)
 number of electron     560.0000121 magnetization 
 augmentation part       41.6770794 magnetization 

 Broyden mixing:
  rms(total) = 0.57475E-01    rms(broyden)= 0.57444E-01
  rms(prec ) = 0.67994E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3979
  2.5577  1.6920  1.0250  1.0250  0.6896

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45998.63160796
  -Hartree energ DENC   =    -77898.90025508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.57225352
  PAW double counting   =     82669.12905645   -82272.75886794
  entropy T*S    EENTRO =         0.01160007
  eigenvalues    EBANDS =     -5300.58726746
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.18470150 eV

  energy without entropy =     -846.19630156  energy(sigma->0) =     -846.18856819


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




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



 eigenvalue-minimisations  :  3147
 total energy-change (2. order) : 0.5444123E-02  (-0.6789340E-03)
 number of electron     560.0000121 magnetization 
 augmentation part       41.6908425 magnetization 

 Broyden mixing:
  rms(total) = 0.31988E-01    rms(broyden)= 0.31985E-01
  rms(prec ) = 0.43439E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4835
  2.4851  2.2951  1.0336  1.0336  1.0267  1.0267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45998.63160796
  -Hartree energ DENC   =    -77913.30694775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.70157673
  PAW double counting   =     82464.22811355   -82067.76914625
  entropy T*S    EENTRO =         0.01160043
  eigenvalues    EBANDS =     -5286.39323304
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.17925737 eV

  energy without entropy =     -846.19085780  energy(sigma->0) =     -846.18312418


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




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



 eigenvalue-minimisations  :  3093
 total energy-change (2. order) : 0.4958171E-02  (-0.7693560E-03)
 number of electron     560.0000120 magnetization 
 augmentation part       41.6913215 magnetization 

 Broyden mixing:
  rms(total) = 0.12493E-01    rms(broyden)= 0.12479E-01
  rms(prec ) = 0.23501E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5049
  2.9377  2.5141  1.1468  1.1468  0.9042  0.9424  0.9424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45998.63160796
  -Hartree energ DENC   =    -77935.34499613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.85622653
  PAW double counting   =     82139.52186126   -81742.99280465
  entropy T*S    EENTRO =         0.01160147
  eigenvalues    EBANDS =     -5264.57496664
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.17429920 eV

  energy without entropy =     -846.18590068  energy(sigma->0) =     -846.17816636


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




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



 eigenvalue-minimisations  :  3075
 total energy-change (2. order) :-0.3270312E-04  (-0.4802910E-03)
 number of electron     560.0000120 magnetization 
 augmentation part       41.6968155 magnetization 

 Broyden mixing:
  rms(total) = 0.14639E-01    rms(broyden)= 0.14632E-01
  rms(prec ) = 0.19738E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5112
  3.1563  2.5363  1.1651  1.1651  1.1484  1.1484  0.8850  0.8850

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45998.63160796
  -Hartree energ DENC   =    -77952.13944938
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.94176490
  PAW double counting   =     82053.92724613   -81657.34814213
  entropy T*S    EENTRO =         0.01160252
  eigenvalues    EBANDS =     -5247.91613289
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.17433191 eV

  energy without entropy =     -846.18593442  energy(sigma->0) =     -846.17819941


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) :-0.3125960E-02  (-0.3292589E-03)
 number of electron     560.0000121 magnetization 
 augmentation part       41.6949782 magnetization 

 Broyden mixing:
  rms(total) = 0.10167E-01    rms(broyden)= 0.10157E-01
  rms(prec ) = 0.13523E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6437
  3.6677  2.4540  2.4540  1.1274  1.1274  0.9693  0.9693  1.0119  1.0119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45998.63160796
  -Hartree energ DENC   =    -77962.91285191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.98085164
  PAW double counting   =     82102.26451034   -81705.68436136
  entropy T*S    EENTRO =         0.01160291
  eigenvalues    EBANDS =     -5237.18598844
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.17745787 eV

  energy without entropy =     -846.18906078  energy(sigma->0) =     -846.18132551


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5264465E-02  (-0.1447849E-03)
 number of electron     560.0000120 magnetization 
 augmentation part       41.6937663 magnetization 

 Broyden mixing:
  rms(total) = 0.41024E-02    rms(broyden)= 0.40960E-02
  rms(prec ) = 0.57450E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7573
  5.1563  2.7941  2.4764  1.0782  1.0782  1.1109  1.1109  0.9217  0.9231  0.9231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45998.63160796
  -Hartree energ DENC   =    -77975.04063506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.01643174
  PAW double counting   =     82217.70185504   -81821.12964804
  entropy T*S    EENTRO =         0.01160447
  eigenvalues    EBANDS =     -5225.09110943
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.18272233 eV

  energy without entropy =     -846.19432680  energy(sigma->0) =     -846.18659049


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) :-0.2212535E-02  (-0.6039652E-04)
 number of electron     560.0000120 magnetization 
 augmentation part       41.6912865 magnetization 

 Broyden mixing:
  rms(total) = 0.37796E-02    rms(broyden)= 0.37775E-02
  rms(prec ) = 0.44356E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6914
  5.4333  2.7699  2.4768  1.0074  1.0074  1.0975  1.0975  0.9102  0.9102  0.9475
  0.9475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45998.63160796
  -Hartree energ DENC   =    -77979.69678775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.02662648
  PAW double counting   =     82216.69862164   -81820.13166672
  entropy T*S    EENTRO =         0.01160495
  eigenvalues    EBANDS =     -5220.44211242
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.18493487 eV

  energy without entropy =     -846.19653982  energy(sigma->0) =     -846.18880319


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




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



 eigenvalue-minimisations  :  3129
 total energy-change (2. order) :-0.9647021E-03  (-0.1398572E-04)
 number of electron     560.0000120 magnetization 
 augmentation part       41.6920696 magnetization 

 Broyden mixing:
  rms(total) = 0.23577E-02    rms(broyden)= 0.23568E-02
  rms(prec ) = 0.29215E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7636
  5.8687  2.7596  2.4588  1.4959  1.4959  1.1172  1.1172  0.9725  0.9725  0.9237
  0.9904  0.9904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45998.63160796
  -Hartree energ DENC   =    -77980.37143336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.02014139
  PAW double counting   =     82204.04781554   -81807.47910764
  entropy T*S    EENTRO =         0.01160490
  eigenvalues    EBANDS =     -5219.76369935
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.18589957 eV

  energy without entropy =     -846.19750447  energy(sigma->0) =     -846.18976787


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




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



 eigenvalue-minimisations  :  2715
 total energy-change (2. order) :-0.1111479E-02  (-0.4812214E-05)
 number of electron     560.0000120 magnetization 
 augmentation part       41.6921162 magnetization 

 Broyden mixing:
  rms(total) = 0.10839E-02    rms(broyden)= 0.10832E-02
  rms(prec ) = 0.15119E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8748
  7.1457  3.2046  2.5222  2.3472  0.9571  0.9571  1.1699  1.1699  1.0100  1.0100
  0.8655  1.0068  1.0068

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45998.63160796
  -Hartree energ DENC   =    -77981.17279955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.01697272
  PAW double counting   =     82193.32114844   -81796.75388420
  entropy T*S    EENTRO =         0.01160494
  eigenvalues    EBANDS =     -5218.95883235
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.18701105 eV

  energy without entropy =     -846.19861599  energy(sigma->0) =     -846.19087936


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




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



 eigenvalue-minimisations  :  2481
 total energy-change (2. order) :-0.6286669E-03  (-0.3112332E-05)
 number of electron     560.0000120 magnetization 
 augmentation part       41.6923003 magnetization 

 Broyden mixing:
  rms(total) = 0.89504E-03    rms(broyden)= 0.89471E-03
  rms(prec ) = 0.10499E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8684
  7.3356  3.2544  2.5127  2.4525  1.3066  1.3066  0.9907  0.9907  1.0555  1.0555
  1.0964  0.9724  0.9143  0.9143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45998.63160796
  -Hartree energ DENC   =    -77981.72739778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.01306945
  PAW double counting   =     82189.98625426   -81793.41997030
  entropy T*S    EENTRO =         0.01160506
  eigenvalues    EBANDS =     -5218.39997937
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.18763972 eV

  energy without entropy =     -846.19924478  energy(sigma->0) =     -846.19150807


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




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



 eigenvalue-minimisations  :  2562
 total energy-change (2. order) :-0.1392660E-03  (-0.2788685E-05)
 number of electron     560.0000120 magnetization 
 augmentation part       41.6922528 magnetization 

 Broyden mixing:
  rms(total) = 0.67800E-03    rms(broyden)= 0.67701E-03
  rms(prec ) = 0.77054E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8295
  7.4918  3.3510  2.6310  2.4450  1.1854  1.1854  1.1063  1.1063  0.9689  0.9146
  0.9146  1.1024  1.1024  0.9685  0.9685

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45998.63160796
  -Hartree energ DENC   =    -77981.76109529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.01424227
  PAW double counting   =     82189.01702180   -81792.45019886
  entropy T*S    EENTRO =         0.01160514
  eigenvalues    EBANDS =     -5218.36813298
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.18777898 eV

  energy without entropy =     -846.19938412  energy(sigma->0) =     -846.19164736


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




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



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.5763405E-04  (-0.4658099E-06)
 number of electron     560.0000120 magnetization 
 augmentation part       41.6923632 magnetization 

 Broyden mixing:
  rms(total) = 0.37049E-03    rms(broyden)= 0.37032E-03
  rms(prec ) = 0.44507E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8806
  7.7820  3.8122  2.7209  2.4538  1.5473  1.5473  1.1232  1.1232  0.9891  0.9891
  1.0878  1.0878  1.0851  0.8641  0.9382  0.9382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45998.63160796
  -Hartree energ DENC   =    -77981.76321272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.01373738
  PAW double counting   =     82188.54830263   -81791.98089230
  entropy T*S    EENTRO =         0.01160514
  eigenvalues    EBANDS =     -5218.36615568
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.18783662 eV

  energy without entropy =     -846.19944175  energy(sigma->0) =     -846.19170499


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




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



 eigenvalue-minimisations  :  1950
 total energy-change (2. order) :-0.5246608E-04  (-0.4036410E-06)
 number of electron     560.0000120 magnetization 
 augmentation part       41.6923116 magnetization 

 Broyden mixing:
  rms(total) = 0.22242E-03    rms(broyden)= 0.22220E-03
  rms(prec ) = 0.25983E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9026
  8.1323  4.4300  2.8678  2.4908  1.7784  1.3312  1.3312  1.0466  1.0466  0.9796
  0.9796  1.1511  1.0360  1.0360  0.9100  0.8981  0.8981

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45998.63160796
  -Hartree energ DENC   =    -77981.78956204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.01476849
  PAW double counting   =     82189.11438051   -81792.54661885
  entropy T*S    EENTRO =         0.01160516
  eigenvalues    EBANDS =     -5218.34124131
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.18788908 eV

  energy without entropy =     -846.19949425  energy(sigma->0) =     -846.19175747


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




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



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.1091482E-04  (-0.2240586E-06)
 number of electron     560.0000120 magnetization 
 augmentation part       41.6922507 magnetization 

 Broyden mixing:
  rms(total) = 0.23624E-03    rms(broyden)= 0.23616E-03
  rms(prec ) = 0.25664E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8957
  8.1397  4.6913  2.9129  2.5178  2.0717  1.1768  1.1768  1.3504  1.3504  0.9878
  0.9878  1.0623  1.0623  1.0483  1.0483  0.8620  0.8620  0.8144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45998.63160796
  -Hartree energ DENC   =    -77981.79912816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.01544502
  PAW double counting   =     82189.40983003   -81792.84193645
  entropy T*S    EENTRO =         0.01160517
  eigenvalues    EBANDS =     -5218.33249456
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.18790000 eV

  energy without entropy =     -846.19950517  energy(sigma->0) =     -846.19176839


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




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



 eigenvalue-minimisations  :  1977
 total energy-change (2. order) :-0.3254208E-05  (-0.1099337E-06)
 number of electron     560.0000120 magnetization 
 augmentation part       41.6922507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45998.63160796
  -Hartree energ DENC   =    -77981.79470867
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1822.01545876
  PAW double counting   =     82189.87634526   -81793.30842972
  entropy T*S    EENTRO =         0.01160517
  eigenvalues    EBANDS =     -5218.33695300
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.18790325 eV

  energy without entropy =     -846.19950842  energy(sigma->0) =     -846.19177164


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




 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 -90.2087       2 -90.2478       3 -90.0627       4 -89.9878       5 -89.9258
       6 -90.2124       7 -90.2596       8 -90.0977       9 -90.1919      10 -90.0598
      11 -89.9671      12 -90.2902      13 -90.2020      14 -90.1540      15 -90.3534
      16 -90.2245      17 -90.9454      18 -90.0010      19 -90.2636      20 -90.1812
      21 -90.2620      22 -90.1407      23 -90.1209      24 -90.3833      25 -89.9858
      26 -90.4237      27 -90.1788      28 -91.1065      29 -90.5748      30 -90.3318
      31 -90.1917      32 -75.4996      33 -76.1885      34 -76.1207      35 -75.9002
      36 -76.5116      37 -76.0031      38 -76.1145      39 -75.7511      40 -76.0743
      41 -76.1804      42 -76.0816      43 -75.6012      44 -76.1198      45 -76.1547
      46 -76.1212      47 -76.4594      48 -75.5244      49 -75.8777      50 -76.0745
      51 -76.0394      52 -76.4950      53 -76.1052      54 -76.1299      55 -76.0828
      56 -76.0657      57 -76.1999      58 -76.0653      59 -76.2251      60 -76.0503
      61 -76.0088      62 -76.3196      63 -75.5298      64 -76.3795      65 -76.1026
      66 -76.6957      67 -76.5579      68 -76.3083      69 -76.0814      70 -76.3630
      71 -76.0834      72 -76.1837      73 -76.0658      74 -76.3643      75 -76.1880
      76 -76.4489      77 -76.2165      78 -76.1046      79 -75.5524      80 -75.9871
      81 -76.0630      82 -76.3164      83 -76.5548      84 -76.1128      85 -76.1241
      86 -76.6834      87 -76.0647      88 -76.3540      89 -76.0521      90 -76.3080
      91 -76.0985      92 -75.6998      93 -76.1167      94 -76.6769      95 -75.9595
      96 -76.2336      97 -76.0559      98 -76.1525      99 -75.9387     100 -75.0198
     101 -75.8379     102 -38.9869     103 -40.7334     104 -39.0254     105 -40.7096
     106 -38.9986     107 -40.7687     108 -39.0299     109 -40.7693     110 -40.2168
     111 -40.1610     112 -40.3685     113 -40.0130     114 -40.0015     115 -39.5164
     116 -40.1349     117 -40.0407
 
 
 
 E-fermi :  -1.6744     XC(G=0):  -6.1285     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1724      2.00000
      2     -21.7784      2.00000
      3     -21.6934      2.00000
      4     -21.5856      2.00000
      5     -21.5412      2.00000
      6     -21.4821      2.00000
      7     -21.4198      2.00000
      8     -21.4143      2.00000
      9     -21.3966      2.00000
     10     -21.3791      2.00000
     11     -21.3663      2.00000
     12     -21.3085      2.00000
     13     -21.2549      2.00000
     14     -21.1588      2.00000
     15     -21.1026      2.00000
     16     -20.9727      2.00000
     17     -20.9564      2.00000
     18     -20.9176      2.00000
     19     -20.9035      2.00000
     20     -20.8750      2.00000
     21     -20.8681      2.00000
     22     -20.8561      2.00000
     23     -20.8172      2.00000
     24     -20.7134      2.00000
     25     -20.5840      2.00000
     26     -20.4825      2.00000
     27     -20.4773      2.00000
     28     -20.4548      2.00000
     29     -20.4039      2.00000
     30     -20.3837      2.00000
     31     -20.3694      2.00000
     32     -20.3506      2.00000
     33     -20.2419      2.00000
     34     -20.1813      2.00000
     35     -20.1771      2.00000
     36     -20.1480      2.00000
     37     -20.1338      2.00000
     38     -20.0899      2.00000
     39     -20.0645      2.00000
     40     -20.0320      2.00000
     41     -19.9796      2.00000
     42     -19.9743      2.00000
     43     -19.9480      2.00000
     44     -19.9355      2.00000
     45     -19.9150      2.00000
     46     -19.8804      2.00000
     47     -19.8663      2.00000
     48     -19.8517      2.00000
     49     -19.8366      2.00000
     50     -19.8181      2.00000
     51     -19.7981      2.00000
     52     -19.7970      2.00000
     53     -19.7843      2.00000
     54     -19.7838      2.00000
     55     -19.7671      2.00000
     56     -19.7627      2.00000
     57     -19.7477      2.00000
     58     -19.7249      2.00000
     59     -19.7206      2.00000
     60     -19.6968      2.00000
     61     -19.6963      2.00000
     62     -19.6839      2.00000
     63     -19.6693      2.00000
     64     -19.6296      2.00000
     65     -19.6249      2.00000
     66     -19.6015      2.00000
     67     -19.5818      2.00000
     68     -19.5131      2.00000
     69     -19.3994      2.00000
     70     -19.1332      2.00000
     71     -11.6238      2.00000
     72     -11.1753      2.00000
     73     -11.0073      2.00000
     74     -10.8739      2.00000
     75     -10.8419      2.00000
     76     -10.8060      2.00000
     77     -10.7775      2.00000
     78     -10.7379      2.00000
     79     -10.6721      2.00000
     80     -10.6576      2.00000
     81     -10.3722      2.00000
     82     -10.0663      2.00000
     83     -10.0357      2.00000
     84     -10.0121      2.00000
     85      -9.8760      2.00000
     86      -9.8271      2.00000
     87      -9.7860      2.00000
     88      -9.7587      2.00000
     89      -9.7386      2.00000
     90      -9.6534      2.00000
     91      -9.5491      2.00000
     92      -9.3844      2.00000
     93      -9.0489      2.00000
     94      -8.9750      2.00000
     95      -8.9515      2.00000
     96      -8.8711      2.00000
     97      -8.8656      2.00000
     98      -8.7878      2.00000
     99      -8.7710      2.00000
    100      -8.6695      2.00000
    101      -8.6619      2.00000
    102      -8.5938      2.00000
    103      -8.5127      2.00000
    104      -8.3337      2.00000
    105      -8.2531      2.00000
    106      -8.1911      2.00000
    107      -8.1286      2.00000
    108      -8.1217      2.00000
    109      -8.0806      2.00000
    110      -8.0775      2.00000
    111      -8.0426      2.00000
    112      -7.9982      2.00000
    113      -7.9963      2.00000
    114      -7.9474      2.00000
    115      -7.9107      2.00000
    116      -7.8956      2.00000
    117      -7.8886      2.00000
    118      -7.8464      2.00000
    119      -7.8230      2.00000
    120      -7.8115      2.00000
    121      -7.7554      2.00000
    122      -7.7098      2.00000
    123      -7.6938      2.00000
    124      -7.6725      2.00000
    125      -7.6455      2.00000
    126      -7.6242      2.00000
    127      -7.5620      2.00000
    128      -7.5471      2.00000
    129      -7.5250      2.00000
    130      -7.4916      2.00000
    131      -7.4614      2.00000
    132      -7.4297      2.00000
    133      -7.4223      2.00000
    134      -7.4024      2.00000
    135      -7.2951      2.00000
    136      -7.2789      2.00000
    137      -7.2405      2.00000
    138      -7.0795      2.00000
    139      -6.9463      2.00000
    140      -6.8384      2.00000
    141      -6.7069      2.00000
    142      -6.3224      2.00000
    143      -6.0144      2.00000
    144      -5.9335      2.00000
    145      -5.7960      2.00000
    146      -5.7491      2.00000
    147      -5.7158      2.00000
    148      -5.6427      2.00000
    149      -5.5573      2.00000
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    160      -5.2743      2.00000
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    162      -5.2155      2.00000
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    191      -4.5142      2.00000
    192      -4.5001      2.00000
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    194      -4.4572      2.00000
    195      -4.3978      2.00000
    196      -4.3935      2.00000
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    198      -4.3754      2.00000
    199      -4.3120      2.00000
    200      -4.3006      2.00000
    201      -4.2795      2.00000
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    204      -4.2145      2.00000
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    206      -4.1816      2.00000
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    208      -4.1520      2.00000
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    210      -4.1008      2.00000
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    212      -4.0403      2.00000
    213      -4.0042      2.00000
    214      -3.9741      2.00000
    215      -3.9589      2.00000
    216      -3.9385      2.00000
    217      -3.9311      2.00000
    218      -3.8976      2.00000
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    220      -3.8577      2.00000
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    230      -3.6223      2.00000
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    240      -3.4134      2.00000
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    244      -3.2835      2.00000
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    250      -3.1709      2.00000
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    253      -3.1331      2.00000
    254      -3.0812      2.00000
    255      -3.0701      2.00000
    256      -3.0463      2.00000
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    266      -2.8248      2.00000
    267      -2.7803      2.00000
    268      -2.7686      2.00000
    269      -2.7677      2.00000
    270      -2.7265      2.00000
    271      -2.6969      2.00000
    272      -2.6304      2.00000
    273      -2.6051      2.00000
    274      -2.5987      2.00000
    275      -2.5590      2.00000
    276      -2.5260      2.00000
    277      -2.5167      2.00000
    278      -2.4614      2.00000
    279      -2.3641      2.00001
    280      -1.8449      2.00455
    281       2.6978     -0.00000
    282       3.0852     -0.00000
    283       3.6722      0.00000
    284       4.1026      0.00000
    285       4.3613      0.00000
    286       4.3891      0.00000
    287       4.4811      0.00000
    288       4.6223      0.00000
    289       4.7107      0.00000
    290       4.8731      0.00000
    291       4.9704      0.00000
    292       5.0870      0.00000
    293       5.1691      0.00000
    294       5.2395      0.00000
    295       5.2686      0.00000
    296       5.3578      0.00000
    297       5.3822      0.00000
    298       5.4417      0.00000
    299       5.5482      0.00000
    300       5.5629      0.00000
    301       5.6680      0.00000
    302       5.7332      0.00000
    303       5.7724      0.00000
    304       5.8843      0.00000
    305       5.9000      0.00000
    306       5.9699      0.00000
    307       6.0202      0.00000
    308       6.0679      0.00000
    309       6.1498      0.00000
    310       6.2059      0.00000
    311       6.2218      0.00000
    312       6.2534      0.00000
    313       6.3385      0.00000
    314       6.3527      0.00000
    315       6.3741      0.00000
    316       6.4165      0.00000
    317       6.4462      0.00000
    318       6.4860      0.00000
    319       6.5039      0.00000
    320       6.5543      0.00000
    321       6.5814      0.00000
    322       6.6170      0.00000
    323       6.6260      0.00000
    324       6.6673      0.00000
    325       6.7025      0.00000
    326       6.7144      0.00000
    327       6.7596      0.00000
    328       6.7844      0.00000
    329       6.8139      0.00000
    330       6.8447      0.00000
    331       6.8628      0.00000
    332       6.8942      0.00000
    333       6.9155      0.00000
    334       6.9588      0.00000
    335       6.9898      0.00000
    336       7.0001      0.00000
    337       7.0568      0.00000
    338       7.0838      0.00000
    339       7.1091      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1506      2.00000
      2     -21.7650      2.00000
      3     -21.6895      2.00000
      4     -21.6180      2.00000
      5     -21.5469      2.00000
      6     -21.5241      2.00000
      7     -21.4496      2.00000
      8     -21.3841      2.00000
      9     -21.3425      2.00000
     10     -21.3243      2.00000
     11     -21.2944      2.00000
     12     -21.2844      2.00000
     13     -21.2728      2.00000
     14     -21.2359      2.00000
     15     -21.2209      2.00000
     16     -21.1839      2.00000
     17     -21.0179      2.00000
     18     -20.9923      2.00000
     19     -20.8505      2.00000
     20     -20.8296      2.00000
     21     -20.8122      2.00000
     22     -20.7454      2.00000
     23     -20.6706      2.00000
     24     -20.6145      2.00000
     25     -20.6005      2.00000
     26     -20.5317      2.00000
     27     -20.5280      2.00000
     28     -20.4673      2.00000
     29     -20.4271      2.00000
     30     -20.3785      2.00000
     31     -20.2744      2.00000
     32     -20.2606      2.00000
     33     -20.2365      2.00000
     34     -20.2263      2.00000
     35     -20.1890      2.00000
     36     -20.1781      2.00000
     37     -20.0983      2.00000
     38     -20.0894      2.00000
     39     -20.0346      2.00000
     40     -19.9932      2.00000
     41     -19.9861      2.00000
     42     -19.9685      2.00000
     43     -19.9531      2.00000
     44     -19.9483      2.00000
     45     -19.9053      2.00000
     46     -19.8956      2.00000
     47     -19.8833      2.00000
     48     -19.8531      2.00000
     49     -19.8426      2.00000
     50     -19.8283      2.00000
     51     -19.8121      2.00000
     52     -19.8036      2.00000
     53     -19.7979      2.00000
     54     -19.7873      2.00000
     55     -19.7795      2.00000
     56     -19.7568      2.00000
     57     -19.7545      2.00000
     58     -19.7431      2.00000
     59     -19.7333      2.00000
     60     -19.7185      2.00000
     61     -19.7051      2.00000
     62     -19.6978      2.00000
     63     -19.6872      2.00000
     64     -19.6226      2.00000
     65     -19.6194      2.00000
     66     -19.5994      2.00000
     67     -19.5833      2.00000
     68     -19.5123      2.00000
     69     -19.3971      2.00000
     70     -19.1340      2.00000
     71     -11.3967      2.00000
     72     -11.2974      2.00000
     73     -11.0355      2.00000
     74     -10.9733      2.00000
     75     -10.8931      2.00000
     76     -10.7295      2.00000
     77     -10.6231      2.00000
     78     -10.5982      2.00000
     79     -10.5921      2.00000
     80     -10.4933      2.00000
     81     -10.4567      2.00000
     82     -10.4522      2.00000
     83     -10.4217      2.00000
     84     -10.1964      2.00000
     85     -10.0102      2.00000
     86      -9.8556      2.00000
     87      -9.8228      2.00000
     88      -9.6070      2.00000
     89      -9.4787      2.00000
     90      -9.2365      2.00000
     91      -9.2080      2.00000
     92      -9.1203      2.00000
     93      -9.1181      2.00000
     94      -9.0842      2.00000
     95      -9.0677      2.00000
     96      -9.0257      2.00000
     97      -8.9798      2.00000
     98      -8.9284      2.00000
     99      -8.8282      2.00000
    100      -8.7704      2.00000
    101      -8.7361      2.00000
    102      -8.5635      2.00000
    103      -8.4077      2.00000
    104      -8.3492      2.00000
    105      -8.3216      2.00000
    106      -8.1820      2.00000
    107      -8.1302      2.00000
    108      -8.0935      2.00000
    109      -8.0785      2.00000
    110      -8.0625      2.00000
    111      -8.0421      2.00000
    112      -8.0037      2.00000
    113      -7.9637      2.00000
    114      -7.9277      2.00000
    115      -7.9102      2.00000
    116      -7.8913      2.00000
    117      -7.8782      2.00000
    118      -7.8431      2.00000
    119      -7.8016      2.00000
    120      -7.7759      2.00000
    121      -7.7165      2.00000
    122      -7.6878      2.00000
    123      -7.6803      2.00000
    124      -7.6452      2.00000
    125      -7.6344      2.00000
    126      -7.6065      2.00000
    127      -7.5945      2.00000
    128      -7.5665      2.00000
    129      -7.5272      2.00000
    130      -7.5060      2.00000
    131      -7.4753      2.00000
    132      -7.4446      2.00000
    133      -7.4367      2.00000
    134      -7.3999      2.00000
    135      -7.3396      2.00000
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    138      -7.0909      2.00000
    139      -6.9340      2.00000
    140      -6.8065      2.00000
    141      -6.6961      2.00000
    142      -6.3697      2.00000
    143      -6.0024      2.00000
    144      -5.8665      2.00000
    145      -5.7980      2.00000
    146      -5.7717      2.00000
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    148      -5.6167      2.00000
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    150      -5.5311      2.00000
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    152      -5.4774      2.00000
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    154      -5.4191      2.00000
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    160      -5.2454      2.00000
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    162      -5.1923      2.00000
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    172      -4.9916      2.00000
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    180      -4.7582      2.00000
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    184      -4.6692      2.00000
    185      -4.6445      2.00000
    186      -4.6278      2.00000
    187      -4.6032      2.00000
    188      -4.5870      2.00000
    189      -4.5474      2.00000
    190      -4.5299      2.00000
    191      -4.5044      2.00000
    192      -4.4863      2.00000
    193      -4.4596      2.00000
    194      -4.4303      2.00000
    195      -4.4045      2.00000
    196      -4.3726      2.00000
    197      -4.3548      2.00000
    198      -4.3479      2.00000
    199      -4.3155      2.00000
    200      -4.2903      2.00000
    201      -4.2356      2.00000
    202      -4.2262      2.00000
    203      -4.2129      2.00000
    204      -4.1981      2.00000
    205      -4.1868      2.00000
    206      -4.1722      2.00000
    207      -4.1419      2.00000
    208      -4.1175      2.00000
    209      -4.0969      2.00000
    210      -4.0851      2.00000
    211      -4.0550      2.00000
    212      -4.0466      2.00000
    213      -4.0460      2.00000
    214      -4.0168      2.00000
    215      -3.9950      2.00000
    216      -3.9470      2.00000
    217      -3.9311      2.00000
    218      -3.8807      2.00000
    219      -3.8714      2.00000
    220      -3.8606      2.00000
    221      -3.8462      2.00000
    222      -3.8207      2.00000
    223      -3.8103      2.00000
    224      -3.7908      2.00000
    225      -3.7528      2.00000
    226      -3.7099      2.00000
    227      -3.7006      2.00000
    228      -3.6689      2.00000
    229      -3.6642      2.00000
    230      -3.6449      2.00000
    231      -3.6320      2.00000
    232      -3.6050      2.00000
    233      -3.5776      2.00000
    234      -3.5473      2.00000
    235      -3.5195      2.00000
    236      -3.5119      2.00000
    237      -3.4942      2.00000
    238      -3.4601      2.00000
    239      -3.4187      2.00000
    240      -3.3854      2.00000
    241      -3.3413      2.00000
    242      -3.3132      2.00000
    243      -3.2953      2.00000
    244      -3.2734      2.00000
    245      -3.2569      2.00000
    246      -3.2511      2.00000
    247      -3.2161      2.00000
    248      -3.1911      2.00000
    249      -3.1779      2.00000
    250      -3.1594      2.00000
    251      -3.1291      2.00000
    252      -3.1164      2.00000
    253      -3.0994      2.00000
    254      -3.0985      2.00000
    255      -3.0753      2.00000
    256      -3.0500      2.00000
    257      -3.0413      2.00000
    258      -3.0247      2.00000
    259      -3.0004      2.00000
    260      -2.9844      2.00000
    261      -2.9630      2.00000
    262      -2.9244      2.00000
    263      -2.9169      2.00000
    264      -2.8892      2.00000
    265      -2.8632      2.00000
    266      -2.8342      2.00000
    267      -2.8201      2.00000
    268      -2.7834      2.00000
    269      -2.7372      2.00000
    270      -2.7190      2.00000
    271      -2.6714      2.00000
    272      -2.6656      2.00000
    273      -2.6306      2.00000
    274      -2.6116      2.00000
    275      -2.5598      2.00000
    276      -2.5596      2.00000
    277      -2.5193      2.00000
    278      -2.5056      2.00000
    279      -2.3681      2.00001
    280      -1.8409      1.99572
    281       2.9901     -0.00000
    282       3.5184     -0.00000
    283       3.5964     -0.00000
    284       3.7874      0.00000
    285       4.0726      0.00000
    286       4.1925      0.00000
    287       4.5255      0.00000
    288       4.6496      0.00000
    289       4.7111      0.00000
    290       4.7555      0.00000
    291       4.8364      0.00000
    292       4.9255      0.00000
    293       5.0542      0.00000
    294       5.1630      0.00000
    295       5.2597      0.00000
    296       5.4015      0.00000
    297       5.4588      0.00000
    298       5.5579      0.00000
    299       5.6103      0.00000
    300       5.6344      0.00000
    301       5.7323      0.00000
    302       5.7519      0.00000
    303       5.8585      0.00000
    304       5.9108      0.00000
    305       5.9441      0.00000
    306       5.9746      0.00000
    307       6.0690      0.00000
    308       6.1147      0.00000
    309       6.1332      0.00000
    310       6.1649      0.00000
    311       6.2094      0.00000
    312       6.2320      0.00000
    313       6.3081      0.00000
    314       6.3463      0.00000
    315       6.3878      0.00000
    316       6.4388      0.00000
    317       6.4593      0.00000
    318       6.5216      0.00000
    319       6.5435      0.00000
    320       6.5831      0.00000
    321       6.6136      0.00000
    322       6.6377      0.00000
    323       6.6665      0.00000
    324       6.7132      0.00000
    325       6.7350      0.00000
    326       6.7845      0.00000
    327       6.7981      0.00000
    328       6.8209      0.00000
    329       6.8450      0.00000
    330       6.8593      0.00000
    331       6.8834      0.00000
    332       6.9042      0.00000
    333       6.9178      0.00000
    334       6.9559      0.00000
    335       6.9630      0.00000
    336       6.9908      0.00000
    337       7.0243      0.00000
    338       7.0328      0.00000
    339       7.0883      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.1595      2.00000
      2     -21.7250      2.00000
      3     -21.6629      2.00000
      4     -21.6397      2.00000
      5     -21.5793      2.00000
      6     -21.4978      2.00000
      7     -21.4839      2.00000
      8     -21.3815      2.00000
      9     -21.3379      2.00000
     10     -21.3010      2.00000
     11     -21.2894      2.00000
     12     -21.2693      2.00000
     13     -21.2632      2.00000
     14     -21.2515      2.00000
     15     -21.2293      2.00000
     16     -21.2228      2.00000
     17     -21.0629      2.00000
     18     -20.9846      2.00000
     19     -20.8888      2.00000
     20     -20.8359      2.00000
     21     -20.7509      2.00000
     22     -20.6902      2.00000
     23     -20.6526      2.00000
     24     -20.6093      2.00000
     25     -20.5745      2.00000
     26     -20.5456      2.00000
     27     -20.5315      2.00000
     28     -20.5069      2.00000
     29     -20.4394      2.00000
     30     -20.3887      2.00000
     31     -20.3283      2.00000
     32     -20.2656      2.00000
     33     -20.2526      2.00000
     34     -20.2428      2.00000
     35     -20.1986      2.00000
     36     -20.1472      2.00000
     37     -20.0901      2.00000
     38     -20.0561      2.00000
     39     -20.0231      2.00000
     40     -20.0142      2.00000
     41     -19.9862      2.00000
     42     -19.9625      2.00000
     43     -19.9427      2.00000
     44     -19.9205      2.00000
     45     -19.8995      2.00000
     46     -19.8873      2.00000
     47     -19.8602      2.00000
     48     -19.8496      2.00000
     49     -19.8328      2.00000
     50     -19.8253      2.00000
     51     -19.8116      2.00000
     52     -19.8000      2.00000
     53     -19.7951      2.00000
     54     -19.7826      2.00000
     55     -19.7630      2.00000
     56     -19.7586      2.00000
     57     -19.7546      2.00000
     58     -19.7480      2.00000
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     66     -19.6456      2.00000
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    304       5.9749      0.00000
    305       6.0503      0.00000
    306       6.1211      0.00000
    307       6.1739      0.00000
    308       6.2417      0.00000
    309       6.2541      0.00000
    310       6.3043      0.00000
    311       6.3890      0.00000
    312       6.4054      0.00000
    313       6.4272      0.00000
    314       6.4599      0.00000
    315       6.4752      0.00000
    316       6.5113      0.00000
    317       6.5427      0.00000
    318       6.5764      0.00000
    319       6.5930      0.00000
    320       6.6145      0.00000
    321       6.6646      0.00000
    322       6.6879      0.00000
    323       6.7325      0.00000
    324       6.7483      0.00000
    325       6.7826      0.00000
    326       6.8095      0.00000
    327       6.8353      0.00000
    328       6.8612      0.00000
    329       6.8659      0.00000
    330       6.8896      0.00000
    331       6.9296      0.00000
    332       6.9370      0.00000
    333       6.9477      0.00000
    334       6.9759      0.00000
    335       6.9979      0.00000
    336       7.0073      0.00000
    337       7.0388      0.00000
    338       7.0860      0.00000
    339       7.1590      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
 19.198  26.790  -0.002  -0.001  -0.001  -0.004  -0.002  -0.002
 26.790  37.389  -0.003  -0.001  -0.001  -0.005  -0.002  -0.003
 -0.002  -0.003   4.282  -0.000   0.000   7.985  -0.000   0.000
 -0.001  -0.001  -0.000   4.281  -0.000  -0.000   7.985  -0.000
 -0.001  -0.001   0.000  -0.000   4.281   0.000  -0.000   7.985
 -0.004  -0.005   7.985  -0.000   0.000  14.902  -0.001   0.000
 -0.002  -0.002  -0.000   7.985  -0.000  -0.001  14.901  -0.001
 -0.002  -0.003   0.000  -0.000   7.985   0.000  -0.001  14.901
 total augmentation occupancy for first ion, spin component:           1
 13.357  -7.078   0.199   0.010   0.075  -0.081  -0.006  -0.033
 -7.078   3.882  -0.117  -0.005  -0.042   0.047   0.003   0.019
  0.199  -0.117   5.980   0.059  -0.118  -1.968  -0.015   0.046
  0.010  -0.005   0.059   6.440   0.021  -0.015  -2.147  -0.009
  0.075  -0.042  -0.118   0.021   5.976   0.046  -0.009  -1.965
 -0.081   0.047  -1.968  -0.015   0.046   0.667   0.005  -0.017
 -0.006   0.003  -0.015  -2.147  -0.009   0.005   0.736   0.003
 -0.033   0.019   0.046  -0.009  -1.965  -0.017   0.003   0.666


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   483.59719   483.59719   483.59719
  Ewald   57471.72190 57313.45702-68786.73571    -8.71052   339.65576  -124.37561
  Hartree 67524.01815 67089.15510-56631.34953    28.90214   330.82312   -26.85590
  E(xc)   -2610.95735 -2609.44035 -2610.60536     0.76155    -0.14645    -0.28770
  Local  ************************117526.30100     3.56381  -672.63934   109.37457
  n-local  -804.37588  -796.52298  -781.85077    -9.75306    -0.86981    -4.49154
  augment   336.83049   331.80615   329.29868    -0.29840     0.23918     3.11901
  Kinetic 10551.75263 10470.10322 10429.24303    -6.19228     3.09486    47.02546
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -16.8178497    -26.6161048    -42.1014618      8.2732447      0.1573248      3.5083031
  in kB      -12.1129156    -19.1700269    -30.3232258      5.9587353      0.1133118      2.5268259
  external PRESSURE =     -20.5353894 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
 -----------------------------------------------------------------------------------------------
   0.506E+01 0.111E+02 0.734E+02   -.462E+01 -.103E+02 -.732E+02   -.451E+00 -.744E+00 -.101E+00   -.131E-03 -.157E-03 0.108E-04
   0.227E+01 0.780E+01 0.231E+03   -.242E+01 -.758E+01 -.231E+03   0.746E-01 -.270E+00 -.367E+00   0.309E-04 -.191E-04 0.193E-03
   0.422E+02 0.589E+02 -.455E+03   -.419E+02 -.597E+02 0.455E+03   -.312E+00 0.780E+00 -.461E+00   -.184E-03 -.127E-03 0.427E-03
   0.225E+01 -.920E+01 0.508E+03   -.258E+01 0.119E+02 -.509E+03   0.319E+00 -.269E+01 0.141E+01   0.683E-04 -.290E-03 0.317E-03
   0.194E+02 -.683E+00 -.758E+02   -.165E+02 0.178E+01 0.766E+02   -.307E+01 -.673E+00 -.138E+01   -.266E-03 -.137E-03 -.239E-04
   0.816E+01 0.278E+00 0.375E+03   -.798E+01 -.103E+00 -.375E+03   -.191E+00 -.158E+00 0.240E+00   -.933E-04 -.827E-04 0.407E-03
   -.912E+01 0.101E+02 -.212E+03   0.289E+01 -.743E+01 0.213E+03   0.608E+01 -.264E+01 -.633E+00   0.646E-04 -.248E-03 0.929E-04
   0.186E+00 -.801E-01 0.747E+02   -.313E+00 -.105E+00 -.743E+02   0.133E-01 -.219E-01 -.330E-01   -.733E-04 0.111E-03 -.231E-05
   -.346E+00 0.563E+01 0.228E+03   0.244E+00 -.527E+01 -.227E+03   0.816E-01 -.353E+00 -.305E+00   0.406E-04 0.347E-04 0.182E-03
   0.277E+02 -.616E+02 -.440E+03   -.295E+02 0.611E+02 0.439E+03   0.160E+01 0.558E+00 0.828E+00   -.847E-04 0.166E-03 0.669E-03
   0.304E+01 -.144E+02 0.509E+03   -.328E+01 0.171E+02 -.511E+03   0.246E+00 -.262E+01 0.156E+01   0.436E-04 0.149E-04 0.248E-03
   0.121E+02 0.237E+01 -.103E+03   -.116E+02 -.279E+01 0.103E+03   -.215E+00 0.261E+00 0.685E+00   -.219E-03 0.937E-04 0.955E-04
   0.664E+01 -.218E+01 0.374E+03   -.657E+01 0.217E+01 -.374E+03   -.709E-01 -.312E-01 0.320E+00   -.882E-04 0.117E-03 0.376E-03
   0.390E+01 0.153E+02 -.273E+03   -.302E+01 -.146E+02 0.273E+03   -.955E+00 -.784E+00 -.731E+00   -.371E-04 0.235E-03 0.124E-03
   -.420E+01 -.162E+01 0.808E+02   0.427E+01 0.118E+01 -.812E+02   -.372E-01 0.391E+00 0.191E+00   0.480E-04 -.957E-04 0.685E-04
   -.645E+01 0.638E+01 0.227E+03   0.645E+01 -.609E+01 -.227E+03   0.765E-01 -.318E+00 0.186E+00   -.473E-05 -.284E-04 0.251E-03
   -.420E+02 0.914E+02 -.489E+03   0.392E+02 -.870E+02 0.486E+03   0.277E+01 -.435E+01 0.214E+01   0.478E-04 -.116E-03 0.285E-03
   -.579E+01 -.440E+01 0.511E+03   0.540E+01 0.717E+01 -.512E+03   0.443E+00 -.278E+01 0.152E+01   0.540E-04 -.319E-03 0.401E-03
   0.118E+01 -.158E+02 -.656E+02   -.152E+01 0.171E+02 0.653E+02   0.145E+00 -.412E+00 0.931E-01   0.251E-03 -.129E-03 -.902E-04
   -.126E+01 0.705E+00 0.381E+03   0.130E+01 -.690E+00 -.380E+03   -.145E-01 0.274E-01 -.386E+00   0.949E-04 -.129E-03 0.401E-03
   -.783E+01 -.226E+02 -.228E+03   0.107E+02 0.223E+02 0.227E+03   -.286E+01 0.246E+00 0.142E+01   -.924E-05 -.315E-03 0.255E-03
   -.320E+01 -.845E+01 0.746E+02   0.302E+01 0.751E+01 -.742E+02   0.132E+00 0.889E+00 -.269E+00   0.273E-04 0.107E-03 0.154E-04
   0.235E-01 0.449E+01 0.232E+03   0.347E+00 -.426E+01 -.232E+03   -.307E+00 -.197E+00 0.191E+00   -.265E-05 0.182E-04 0.237E-03
   -.307E+02 -.725E+02 -.460E+03   0.266E+02 0.740E+02 0.465E+03   0.398E+01 -.150E+01 -.517E+01   0.127E-03 0.601E-04 0.387E-03
   -.653E+01 -.675E+01 0.512E+03   0.600E+01 0.953E+01 -.513E+03   0.568E+00 -.278E+01 0.154E+01   0.813E-04 0.249E-04 0.388E-03
   -.401E+01 0.253E+01 -.103E+03   0.316E+01 -.409E+01 0.101E+03   0.120E+01 0.896E+00 0.214E+01   0.251E-03 0.113E-03 0.116E-03
   -.266E+01 -.645E+01 0.385E+03   0.245E+01 0.608E+01 -.385E+03   0.211E+00 0.377E+00 -.130E+00   0.929E-04 0.127E-03 0.385E-03
   -.298E+02 0.189E+02 -.279E+03   0.264E+02 -.190E+02 0.279E+03   0.340E+01 0.184E+00 0.359E+00   -.237E-04 0.224E-03 0.275E-03
   -.246E+02 0.223E+02 -.547E+03   0.282E+02 -.220E+02 0.544E+03   -.355E+01 -.340E+00 0.266E+01   -.591E-04 -.160E-03 0.677E-03
   -.826E+01 0.634E+02 -.568E+03   0.572E+01 -.623E+02 0.565E+03   0.255E+01 -.921E+00 0.272E+01   0.335E-03 -.374E-03 0.420E-03
   0.300E+02 -.284E+02 -.547E+03   -.226E+02 0.266E+02 0.551E+03   -.709E+01 0.174E+01 -.391E+01   0.694E-04 0.369E-04 0.266E-03
   0.762E+02 -.480E+02 0.902E+03   -.961E+02 0.411E+02 -.928E+03   0.198E+02 0.690E+01 0.255E+02   0.157E-03 0.902E-05 0.588E-04
   0.532E+02 -.250E+02 -.116E+03   -.635E+02 0.371E+02 0.129E+03   0.103E+02 -.122E+02 -.130E+02   -.264E-03 -.120E-04 -.698E-05
   0.108E+03 0.542E+01 0.457E+03   -.132E+03 -.714E+01 -.457E+03   0.240E+02 0.175E+01 -.385E+00   -.690E-04 -.135E-03 0.499E-03
   0.824E+02 0.101E+03 -.341E+03   -.908E+02 -.111E+03 0.322E+03   0.848E+01 0.108E+02 0.185E+02   -.387E-04 -.243E-03 0.232E-03
   -.381E+02 0.794E+02 0.863E+03   0.316E+02 -.109E+03 -.848E+03   0.656E+01 0.291E+02 -.146E+02   -.643E-04 -.581E-03 0.156E-04
   -.613E+02 -.282E+02 0.703E+02   0.797E+02 0.378E+02 -.792E+02   -.184E+02 -.979E+01 0.874E+01   -.270E-03 -.195E-03 -.729E-04
   -.858E+02 0.654E+01 0.447E+03   0.107E+03 -.910E+01 -.447E+03   -.211E+02 0.247E+01 -.200E+00   -.537E-04 -.422E-04 0.622E-03
   0.234E+02 -.254E+02 -.616E+03   -.153E+02 0.116E+02 0.632E+03   -.816E+01 0.140E+02 -.165E+02   -.393E-04 -.237E-04 0.407E-03
   0.168E+02 0.975E+02 0.708E+03   -.205E+02 -.120E+03 -.712E+03   0.370E+01 0.230E+02 0.423E+01   -.128E-03 -.197E-03 0.713E-03
   0.591E+02 -.742E+01 -.916E+02   -.726E+02 0.504E+01 0.757E+02   0.132E+02 0.169E+01 0.169E+02   0.289E-03 -.235E-03 -.146E-03
   0.167E+02 -.937E+02 0.641E+03   -.185E+02 0.115E+03 -.636E+03   0.173E+01 -.212E+02 -.456E+01   -.135E-03 -.785E-04 0.637E-03
   0.494E+02 -.834E+02 -.322E+03   -.542E+02 0.100E+03 0.339E+03   0.480E+01 -.172E+02 -.167E+02   -.255E-03 -.315E-03 -.186E-03
   -.213E+02 0.976E+02 0.159E+03   0.281E+02 -.119E+03 -.150E+03   -.676E+01 0.217E+02 -.912E+01   -.431E-04 0.275E-05 0.401E-04
   0.798E+02 0.909E+02 -.859E+03   -.830E+02 -.745E+02 0.890E+03   0.328E+01 -.164E+02 -.312E+02   -.440E-03 0.197E-03 0.569E-03
   -.253E+02 -.453E+02 0.302E+03   0.318E+02 0.585E+02 -.313E+03   -.655E+01 -.131E+02 0.105E+02   -.447E-04 -.128E-03 0.243E-03
   -.616E+02 0.117E+03 -.934E+03   0.670E+02 -.125E+03 0.957E+03   -.544E+01 0.796E+01 -.221E+02   0.212E-04 -.840E-04 0.955E-03
   0.895E+02 -.470E+02 0.892E+03   -.116E+03 0.425E+02 -.912E+03   0.262E+02 0.447E+01 0.203E+02   0.266E-03 -.147E-03 0.509E-03
   0.741E+02 -.456E+02 -.690E+02   -.895E+02 0.547E+02 0.784E+02   0.152E+02 -.896E+01 -.983E+01   -.135E-03 -.193E-04 -.176E-03
   0.103E+03 -.316E+00 0.455E+03   -.127E+03 -.115E+01 -.455E+03   0.241E+02 0.153E+01 -.576E+00   -.240E-04 0.112E-03 0.525E-03
   -.726E+02 -.754E+01 -.427E+03   0.907E+02 -.510E+01 0.414E+03   -.182E+02 0.126E+02 0.134E+02   -.637E-05 0.335E-03 0.259E-03
   -.462E+02 0.852E+02 0.861E+03   0.403E+02 -.114E+03 -.845E+03   0.585E+01 0.288E+02 -.160E+02   -.104E-03 0.216E-03 0.168E-03
   -.504E+02 -.413E+02 0.591E+02   0.649E+02 0.519E+02 -.699E+02   -.145E+02 -.105E+02 0.108E+02   -.193E-03 0.139E-03 -.485E-04
   -.893E+02 0.387E+01 0.447E+03   0.111E+03 -.559E+01 -.446E+03   -.219E+02 0.167E+01 -.332E+00   -.542E-04 0.430E-04 0.553E-03
   -.698E+02 0.758E+02 -.702E+03   0.905E+02 -.839E+02 0.719E+03   -.207E+02 0.801E+01 -.169E+02   0.177E-03 0.132E-03 0.344E-03
   0.100E+02 0.949E+02 0.693E+03   -.122E+02 -.118E+03 -.696E+03   0.225E+01 0.232E+02 0.233E+01   -.122E-03 0.232E-03 0.726E-03
   0.449E+02 0.275E+02 -.142E+03   -.559E+02 -.316E+02 0.124E+03   0.114E+02 0.425E+01 0.171E+02   0.171E-03 0.207E-03 -.919E-04
   0.183E+02 -.984E+02 0.647E+03   -.199E+02 0.120E+03 -.643E+03   0.161E+01 -.211E+02 -.391E+01   -.167E-03 0.172E-03 0.488E-03
   0.608E+02 0.847E+01 -.404E+03   -.726E+02 -.687E+01 0.421E+03   0.118E+02 -.157E+01 -.169E+02   -.296E-03 0.179E-03 0.688E-04
   -.354E+02 0.766E+02 0.131E+03   0.448E+02 -.957E+02 -.118E+03   -.933E+01 0.191E+02 -.133E+02   -.524E-04 0.117E-03 -.434E-04
   -.409E+02 -.395E+02 0.345E+03   0.517E+02 0.500E+02 -.361E+03   -.109E+02 -.104E+02 0.158E+02   -.504E-04 0.215E-04 0.326E-03
   -.112E+03 -.642E+02 -.916E+03   0.122E+03 0.710E+02 0.939E+03   -.101E+02 -.676E+01 -.226E+02   0.107E-03 -.221E-03 0.106E-02
   0.688E+02 -.476E+02 0.909E+03   -.902E+02 0.410E+02 -.933E+03   0.214E+02 0.663E+01 0.247E+02   0.838E-04 0.802E-04 0.403E-03
   0.521E+02 -.182E+02 -.119E+03   -.651E+02 0.320E+02 0.134E+03   0.131E+02 -.138E+02 -.145E+02   0.259E-03 -.184E-04 -.237E-04
   0.600E+02 0.410E+02 0.544E+03   -.762E+02 -.519E+02 -.556E+03   0.162E+02 0.108E+02 0.120E+02   0.894E-04 -.121E-03 0.633E-03
   -.170E+02 0.112E+03 -.347E+03   0.701E+01 -.127E+03 0.328E+03   0.100E+02 0.150E+02 0.188E+02   0.106E-03 -.379E-03 0.580E-04
   -.575E+02 0.824E+02 0.855E+03   0.542E+02 -.111E+03 -.839E+03   0.329E+01 0.289E+02 -.167E+02   0.234E-03 -.530E-03 0.181E-03
   -.789E+02 -.450E+02 0.116E+03   0.970E+02 0.565E+02 -.129E+03   -.181E+02 -.115E+02 0.134E+02   0.998E-04 -.201E-03 0.194E-05
   -.327E+02 0.437E+02 0.344E+03   0.398E+02 -.561E+02 -.328E+03   -.714E+01 0.123E+02 -.157E+02   0.137E-04 -.518E-04 0.504E-03
   -.689E+02 -.107E+03 -.491E+03   0.790E+02 0.131E+03 0.485E+03   -.101E+02 -.237E+02 0.609E+01   -.141E-03 -.196E-03 0.473E-03
   -.924E-02 0.701E+02 0.696E+03   0.432E+00 -.869E+02 -.699E+03   -.350E+00 0.168E+02 0.354E+01   0.160E-03 -.229E-03 0.563E-03
   0.920E+01 0.631E+02 -.128E+03   -.134E+02 -.789E+02 0.114E+03   0.534E+01 0.155E+02 0.121E+02   -.216E-03 -.245E-03 0.633E-04
   0.548E+01 -.823E+02 0.642E+03   -.830E+01 0.102E+03 -.637E+03   0.275E+01 -.197E+02 -.502E+01   0.731E-04 -.170E-03 0.768E-03
   -.996E+01 -.146E+03 -.323E+03   0.318E+01 0.167E+03 0.336E+03   0.683E+01 -.213E+02 -.137E+02   0.286E-03 -.236E-03 -.460E-04
   -.313E+02 0.591E+02 0.146E+03   0.365E+02 -.742E+02 -.134E+03   -.526E+01 0.152E+02 -.119E+02   0.541E-05 -.151E-04 0.245E-03
   0.106E+02 0.210E+03 -.906E+03   -.168E+02 -.231E+03 0.922E+03   0.620E+01 0.217E+02 -.162E+02   0.289E-03 -.230E-03 0.720E-03
   -.148E+02 -.615E+02 0.290E+03   0.182E+02 0.778E+02 -.299E+03   -.337E+01 -.163E+02 0.892E+01   0.886E-04 -.818E-04 0.254E-03
   0.747E+02 0.128E+03 -.991E+03   -.866E+02 -.131E+03 0.102E+04   0.118E+02 0.312E+01 -.290E+02   0.806E-04 -.646E-04 0.644E-03
   0.709E+02 -.472E+02 0.904E+03   -.930E+02 0.413E+02 -.928E+03   0.222E+02 0.591E+01 0.238E+02   0.712E-04 -.281E-03 0.764E-03
   0.448E+02 -.586E+02 -.111E+03   -.558E+02 0.708E+02 0.126E+03   0.109E+02 -.121E+02 -.155E+02   0.290E-03 0.102E-04 -.289E-03
   0.623E+02 0.447E+02 0.563E+03   -.782E+02 -.567E+02 -.577E+03   0.159E+02 0.120E+02 0.139E+02   0.981E-04 0.142E-03 0.719E-03
   -.116E+02 0.720E+01 -.490E+03   0.127E+02 -.226E+02 0.480E+03   -.112E+01 0.154E+02 0.996E+01   0.263E-04 0.114E-03 0.276E-03
   -.550E+02 0.820E+02 0.856E+03   0.506E+02 -.111E+03 -.839E+03   0.438E+01 0.289E+02 -.167E+02   0.226E-03 0.208E-03 0.457E-03
   -.611E+02 -.365E+02 0.807E+02   0.763E+02 0.485E+02 -.936E+02   -.151E+02 -.119E+02 0.128E+02   0.101E-03 0.175E-03 0.273E-04
   -.508E+02 0.348E+02 0.358E+03   0.614E+02 -.466E+02 -.345E+03   -.106E+02 0.117E+02 -.134E+02   0.414E-04 0.942E-04 0.472E-03
   -.103E+03 0.582E+02 -.649E+03   0.120E+03 -.661E+02 0.657E+03   -.174E+02 0.800E+01 -.832E+01   0.231E-04 0.129E-03 0.319E-03
   0.448E+01 0.491E+02 0.701E+03   -.455E+01 -.641E+02 -.705E+03   0.146E+00 0.150E+02 0.374E+01   0.140E-03 0.257E-03 0.499E-03
   0.468E+02 0.621E+02 -.185E+03   -.612E+02 -.756E+02 0.170E+03   0.133E+02 0.138E+02 0.171E+02   -.180E-03 0.194E-03 -.588E-04
   0.116E+01 -.921E+02 0.655E+03   -.333E+01 0.113E+03 -.651E+03   0.209E+01 -.205E+02 -.403E+01   0.105E-03 0.155E-03 0.633E-03
   0.223E+02 0.156E+02 -.389E+03   -.320E+02 -.921E+01 0.401E+03   0.978E+01 -.641E+01 -.122E+02   0.205E-03 0.251E-03 0.126E-03
   -.363E+02 0.227E+02 0.127E+03   0.460E+02 -.301E+02 -.112E+03   -.975E+01 0.741E+01 -.145E+02   -.440E-04 0.983E-04 0.123E-03
   0.413E+02 -.110E+03 -.640E+03   -.572E+02 0.108E+03 0.622E+03   0.157E+02 0.133E+01 0.183E+02   0.258E-03 0.645E-04 0.672E-03
   -.234E+02 -.528E+02 0.302E+03   0.291E+02 0.659E+02 -.313E+03   -.567E+01 -.131E+02 0.112E+02   0.565E-04 0.759E-04 0.273E-03
   0.685E+02 -.142E+03 -.791E+03   -.502E+02 0.133E+03 0.786E+03   -.184E+02 0.882E+01 0.546E+01   0.665E-04 0.263E-04 0.847E-03
   0.375E+02 0.107E+03 -.914E+03   -.407E+02 -.110E+03 0.928E+03   0.311E+01 0.298E+01 -.142E+02   0.254E-03 -.203E-03 0.904E-03
   -.263E+01 -.586E+01 -.492E+03   -.173E+02 0.306E+02 0.484E+03   0.199E+02 -.246E+02 0.758E+01   0.412E-03 -.324E-03 0.269E-03
   -.938E+02 -.169E+03 -.942E+03   0.124E+03 0.164E+03 0.967E+03   -.302E+02 0.511E+01 -.253E+02   -.511E-04 -.114E-05 0.387E-03
   -.942E+02 0.825E+01 -.920E+03   0.116E+03 0.226E+02 0.931E+03   -.215E+02 -.309E+02 -.103E+02   -.379E-03 -.178E-03 0.135E-02
   0.920E+02 -.157E+03 -.705E+03   -.104E+03 0.183E+03 0.681E+03   0.117E+02 -.260E+02 0.240E+02   -.281E-03 0.294E-04 0.736E-03
   -.106E+03 0.729E+02 -.919E+03   0.919E+02 -.978E+02 0.942E+03   0.139E+02 0.248E+02 -.230E+02   0.383E-03 -.316E-03 0.431E-03
   0.160E+03 -.110E+03 -.874E+03   -.191E+03 0.111E+03 0.860E+03   0.311E+02 -.195E+01 0.129E+02   -.106E-03 -.491E-03 0.216E-03
   -.121E+02 -.496E+02 0.133E+03   0.143E+02 0.564E+02 -.133E+03   -.212E+01 -.687E+01 -.535E+00   0.496E-04 0.108E-03 0.427E-05
   -.437E+02 -.177E+02 0.210E+03   0.475E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.707E+01   -.823E-04 -.121E-03 0.474E-04
   -.197E+02 -.467E+02 0.140E+03   0.228E+02 0.532E+02 -.140E+03   -.307E+01 -.656E+01 0.128E+00   0.538E-04 0.114E-03 0.586E-04
   -.431E+02 -.137E+02 0.210E+03   0.469E+02 0.156E+02 -.218E+03   -.373E+01 -.196E+01 0.720E+01   -.790E-04 0.492E-04 0.535E-04
   -.144E+02 -.492E+02 0.135E+03   0.167E+02 0.560E+02 -.134E+03   -.229E+01 -.675E+01 -.478E+00   0.635E-04 0.119E-03 0.415E-04
   -.409E+02 -.152E+02 0.212E+03   0.442E+02 0.173E+02 -.219E+03   -.327E+01 -.211E+01 0.739E+01   0.651E-05 -.112E-03 0.497E-04
   -.169E+02 -.485E+02 0.136E+03   0.195E+02 0.552E+02 -.135E+03   -.259E+01 -.670E+01 -.328E+00   0.508E-04 0.106E-03 0.102E-03
   -.418E+02 -.148E+02 0.211E+03   0.452E+02 0.168E+02 -.219E+03   -.338E+01 -.199E+01 0.737E+01   0.223E-04 0.404E-04 0.669E-04
   -.311E+02 0.432E+02 -.292E+02   0.365E+02 -.467E+02 0.248E+02   -.544E+01 0.353E+01 0.439E+01   0.128E-03 -.763E-04 0.162E-04
   0.463E+02 0.545E+02 -.936E+02   -.521E+02 -.592E+02 0.903E+02   0.576E+01 0.464E+01 0.343E+01   0.238E-04 0.123E-03 0.132E-03
   0.508E+02 -.751E+02 -.146E+03   -.561E+02 0.815E+02 0.146E+03   0.531E+01 -.632E+01 0.456E+00   0.886E-04 -.567E-04 0.632E-04
   -.248E+02 0.752E+02 -.160E+03   0.272E+02 -.829E+02 0.161E+03   -.241E+01 0.772E+01 -.368E+00   -.978E-04 0.690E-04 0.175E-03
   0.304E+02 -.622E+00 -.196E+03   -.346E+02 -.224E+01 0.202E+03   0.427E+01 0.291E+01 -.629E+01   -.342E-04 -.209E-04 0.112E-03
   -.873E+02 -.378E+02 -.148E+03   0.950E+02 0.417E+02 0.147E+03   -.748E+01 -.391E+01 0.301E+00   0.166E-03 -.194E-04 0.349E-04
   -.195E+02 -.328E+02 -.194E+03   0.238E+02 0.343E+02 0.202E+03   -.376E+01 -.162E+01 -.780E+01   0.336E-04 -.729E-04 0.777E-05
   0.522E+02 -.668E+02 -.192E+03   -.543E+02 0.697E+02 0.198E+03   0.202E+01 -.310E+01 -.643E+01   0.110E-04 -.801E-04 -.265E-04
 -----------------------------------------------------------------------------------------------
   -.980E+02 -.778E+02 0.626E+02   0.938E-12 0.355E-12 0.466E-11   0.980E+02 0.779E+02 -.626E+02   0.222E-02 -.407E-02 0.336E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.21358      1.26639      9.04507        -0.008580      0.089977      0.147091
      3.60745      1.20693      7.19747        -0.075275     -0.057074      0.000949
      2.94605      0.86661     14.27290        -0.029841     -0.024029     -0.061788
      0.94443      3.87244      3.50819        -0.012202     -0.033952      0.050867
      0.87618      3.72096     10.83849        -0.224476      0.428560     -0.579883
      3.39064      3.61268      5.35788        -0.005555      0.016509     -0.005202
      3.33880      3.37204     12.55586        -0.153053      0.066892      0.314861
      1.22142      6.14950      8.95038        -0.113831     -0.207075      0.287910
      3.66488      6.08197      7.18600        -0.021270      0.005188      0.119409
      3.14060      5.77678     14.40568        -0.158177      0.012973     -0.156988
      1.07195      8.73013      3.43572         0.003045     -0.002246      0.048742
      0.82611      8.53496     10.86184         0.251499     -0.164758      0.021976
      3.47007      8.49364      5.35472        -0.006870     -0.041599     -0.007283
      3.34062      8.19526     12.62638        -0.079207     -0.064798      0.108735
      6.05402      1.68671      9.06180         0.035169     -0.046954     -0.141019
      8.43817      0.96283      7.22206         0.076411     -0.018813     -0.027849
      7.88703      1.21430     14.47450         0.067445      0.004142      0.005087
      5.77992      3.59475      3.48153         0.052385     -0.013687      0.062293
      5.81259      4.13731     10.80144        -0.190107      0.850364     -0.209837
      8.21829      3.38571      5.37797         0.024616      0.041596     -0.005408
      8.13433      3.44561     12.55930         0.006835      0.015725      0.036982
      6.12592      6.61369      9.02469        -0.054165     -0.057808      0.183114
      8.50051      5.89070      7.14882         0.062755      0.032793      0.102023
      7.91587      6.42470     15.31775        -0.112017     -0.044034      0.007419
      5.85112      8.47203      3.45956         0.038870      0.000075      0.079081
      5.71534      9.01134     10.85393         0.344131     -0.660892      0.545428
      8.31669      8.28469      5.30648        -0.000469      0.006212     -0.029646
      8.15090      8.33864     12.78242         0.043035      0.024726     -0.005288
      9.38236      3.78656     15.25277         0.021552     -0.052802     -0.009186
      5.24175      2.21444     15.27523         0.013202      0.149254      0.071313
      5.62601      5.00863     16.77981         0.360946     -0.049108      0.351365
      0.66226      0.16681      2.42295        -0.009896     -0.011611     -0.010693
      0.75887      0.29854     10.27441        -0.099325      0.015794     -0.089935
      2.90234      2.36454      6.28998         0.001893      0.025777     -0.000849
      2.93964      1.81398     12.93330         0.032094      0.004522     -0.059240
      1.46938      2.63659      2.52250         0.010073      0.029578     -0.017680
      1.48663      2.71351      9.72389        -0.016942     -0.192783     -0.138447
      4.03951      4.78911      6.27773         0.020673     -0.093701     -0.044515
      3.44268      4.26920     13.92228         0.004978      0.159509      0.169081
      4.49760      3.02877      4.31449         0.042061     -0.020784     -0.026451
      4.33448      3.67200     11.26242        -0.326921     -0.682914      1.013210
      2.13493      4.26225      4.55615        -0.054088      0.021848     -0.016818
      1.90302      3.96686     12.03101         0.040745     -0.051598     -0.019873
      2.56977      0.70314      8.34894         0.045343     -0.004981     -0.052607
      1.46281      0.70374     14.93722         0.045451     -0.049601     -0.098219
      0.10127      1.42851      7.87645        -0.048991      0.020615     -0.063239
      8.74533      2.25097     15.42833        -0.050308      0.056632     -0.021358
      0.45962      5.08884      2.57202        -0.005388     -0.000454     -0.002930
      0.65559      5.15467     10.10537        -0.258951      0.179132     -0.474674
      2.96912      7.25033      6.28584        -0.016116      0.067562     -0.046285
      3.68040      6.71102     13.17768        -0.075319     -0.022711      0.083115
      1.58035      7.44972      2.50044         0.007697     -0.013930     -0.014614
      1.36834      7.60243      9.65692        -0.026281      0.109213     -0.008088
      4.07443      9.68731      6.28742         0.020539     -0.047158     -0.014501
      3.65445      9.20714     13.85972        -0.071185     -0.025200      0.015427
      4.60886      7.90561      4.34981         0.031195      0.003398     -0.012206
      4.25067      8.49844     11.33230         0.338578      0.157025     -0.406801
      2.24022      9.12930      4.50392        -0.039359      0.024718     -0.012507
      1.78861      8.42201     12.17424         0.054518      0.031870      0.037549
      2.66471      5.64461      8.39878         0.073541      0.021485     -0.101523
      0.24468      6.27738      7.66230        -0.026546      0.060370     -0.109125
      8.97089      5.25773     15.91262         0.098283     -0.017420     -0.037780
      5.40179      9.64412      2.45033         0.005073     -0.013360     -0.020170
      5.57307      0.80063     10.34514         0.074898     -0.030930      0.206922
      7.93010      1.91788      6.01076        -0.028937      0.041127      0.002744
      7.61854      1.96249     13.03428        -0.018550      0.025158      0.023413
      6.30340      2.32626      2.53849        -0.015367      0.014208     -0.014432
      6.38445      3.18246      9.61212         0.063477     -0.082993      0.149144
      8.53081      4.35370      6.64493        -0.010888     -0.108073     -0.073418
      8.96517      4.17996     13.72449        -0.024090      0.033689      0.065308
      9.46665      3.22759      4.35691         0.072181     -0.026143     -0.038024
      9.18737      3.20005     11.41404         1.112319     -0.343679     -1.794799
      6.94432      3.96806      4.55966        -0.063731      0.016157     -0.024087
      6.85042      4.26173     12.04769         0.040897     -0.017168      0.043379
      7.35881      0.96868      8.43178        -0.075149      0.022520      0.041819
      6.47164      1.07825     15.30471         0.049161     -0.128583      0.011141
      4.91743      1.83061      7.91856         0.047740      0.009717      0.045549
      3.81419      1.47500     15.51895        -0.044835      0.028367      0.042653
      5.36508      4.78358      2.47861        -0.008296      0.009779     -0.039466
      5.69316      5.66081     10.26478        -0.217857      0.071438     -0.378452
      8.01512      6.79763      5.89224        -0.032630      0.056303     -0.035229
      8.07720      7.00256     13.75678        -0.007399     -0.005420     -0.050139
      6.34351      7.18914      2.52059         0.008051      0.007672     -0.017822
      6.28342      8.11344      9.62901        -0.020153      0.094948     -0.110630
      8.63301      9.22321      6.59846         0.008111     -0.044401     -0.018439
      8.57023      9.53834     13.93977        -0.012538      0.059697     -0.003792
      9.56397      8.15141      4.28599         0.080855     -0.023371     -0.025653
      9.09184      8.09275     11.38789        -0.984742      0.336749      2.088435
      7.04670      8.88143      4.49138        -0.079885      0.045178     -0.042477
      6.71802      8.83940     12.16141         0.044070     -0.021891      0.052219
      7.52852      6.07982      8.43060        -0.006757     -0.014582     -0.047313
      6.45298      5.74425     15.51240        -0.220701      0.137571      0.041171
      5.03364      6.65883      7.83177        -0.021521      0.016741     -0.088145
      3.99917      5.85451     15.82172        -0.136773      0.058575     -0.167782
      5.33332      3.44232     16.30850        -0.108243      0.101999     -0.039746
      5.26670      2.68169     13.68572        -0.110331      0.059036     -0.048805
      8.14380      7.64737     16.38979         0.051284      0.032218      0.032729
      1.16950      3.59103     15.76502        -0.017071      0.033317     -0.006055
      1.63569      6.34106     14.71702         0.116022     -0.097087      0.041476
      6.80930      4.72004     17.93944         0.139074     -0.065241      0.093055
      4.57991      5.71813     17.95257        -0.201284     -0.178898     -0.702576
      0.96997      1.11061      2.51920         0.001912     -0.015722     -0.006092
      1.91101      2.92067      1.70578         0.006045     -0.015838      0.006896
      0.89969      5.98315      2.57297         0.006748      0.002407     -0.000353
      2.01151      7.69841      1.66639        -0.001949     -0.011484      0.024530
      5.73694      0.83651      2.53741         0.005178     -0.010931     -0.021208
      6.67964      2.59178      1.68331         0.003222     -0.010871      0.008711
      5.73957      5.70577      2.54378         0.014183      0.012563     -0.001231
      6.73312      7.44186      1.66745         0.008926     -0.018047      0.018329
      5.95965      2.22520     13.15818         0.008645      0.021592      0.019142
      0.78709      0.14804     14.50188        -0.040660      0.016395      0.036030
      7.50690      8.37733     16.30942         0.052838      0.073310      0.071012
      1.44036      2.64854     15.79562        -0.003834      0.067451      0.001245
      1.14409      5.97379     15.47791         0.032143      0.043837     -0.065758
      7.65568      5.18060     17.88113         0.212383      0.026684     -0.128987
      5.00305      5.88889     18.79385         0.478009     -0.109218      0.579677
      3.70563      6.28139     16.67852        -0.128122     -0.142037     -0.458340
 -----------------------------------------------------------------------------------
    total drift:                                0.055857      0.035927      0.013834


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -846.1879032511 eV

  energy  without entropy=     -846.1995084217  energy(sigma->0) =     -846.19177164
 


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




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



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        0.631   0.986   0.502   2.118
    4        0.627   0.982   0.503   2.113
    5        0.625   0.999   0.532   2.155
    6        0.619   0.975   0.509   2.103
    7        0.606   0.931   0.477   2.014
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.626   0.977   0.494   2.097
   11        0.627   0.983   0.505   2.115
   12        0.620   0.982   0.516   2.119
   13        0.619   0.975   0.508   2.102
   14        0.625   0.993   0.522   2.140
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.619   0.947   0.472   2.037
   18        0.629   0.982   0.501   2.112
   19        0.623   0.988   0.520   2.131
   20        0.617   0.981   0.519   2.118
   21        0.636   1.031   0.557   2.224
   22        0.619   0.988   0.526   2.134
   23        0.621   0.989   0.524   2.133
   24        0.619   0.938   0.463   2.020
   25        0.629   0.983   0.500   2.112
   26        0.616   0.968   0.504   2.089
   27        0.617   0.981   0.518   2.116
   28        0.597   0.882   0.424   1.903
   29        0.622   0.955   0.474   2.052
   30        0.622   0.969   0.492   2.083
   31        0.593   0.883   0.431   1.906
   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   2.972   0.010   4.220
   37        1.234   3.000   0.006   4.239
   38        1.233   2.996   0.005   4.233
   39        1.236   3.003   0.006   4.245
   40        1.235   2.990   0.006   4.230
   41        1.234   2.983   0.005   4.222
   42        1.234   2.991   0.005   4.230
   43        1.238   3.007   0.006   4.251
   44        1.235   2.991   0.006   4.232
   45        1.240   2.968   0.010   4.217
   46        1.230   3.005   0.005   4.240
   47        1.237   2.961   0.006   4.203
   48        1.239   2.972   0.009   4.220
   49        1.232   3.000   0.005   4.237
   50        1.235   2.988   0.006   4.228
   51        1.237   2.989   0.006   4.232
   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   2.986   0.007   4.234
   56        1.235   2.991   0.006   4.231
   57        1.232   3.005   0.005   4.243
   58        1.234   2.992   0.005   4.231
   59        1.233   2.993   0.005   4.232
   60        1.236   2.989   0.006   4.231
   61        1.233   3.001   0.005   4.240
   62        1.240   2.953   0.006   4.198
   63        1.239   2.971   0.009   4.220
   64        1.235   2.992   0.006   4.233
   65        1.234   2.997   0.006   4.237
   66        1.242   2.989   0.007   4.238
   67        1.238   2.973   0.010   4.221
   68        1.236   2.988   0.006   4.231
   69        1.233   3.001   0.005   4.239
   70        1.241   2.997   0.007   4.245
   71        1.230   3.006   0.005   4.240
   72        1.233   3.022   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   3.004   0.005   4.241
   76        1.239   2.956   0.006   4.201
   77        1.231   3.005   0.005   4.241
   78        1.243   2.975   0.007   4.225
   79        1.239   2.973   0.009   4.221
   80        1.234   3.001   0.006   4.241
   81        1.235   2.994   0.006   4.235
   82        1.228   2.963   0.004   4.196
   83        1.238   2.972   0.010   4.220
   84        1.233   2.998   0.006   4.238
   85        1.232   2.999   0.005   4.236
   86        1.233   2.946   0.005   4.183
   87        1.229   3.009   0.004   4.242
   88        1.238   2.951   0.005   4.194
   89        1.233   2.995   0.005   4.233
   90        1.229   2.982   0.004   4.216
   91        1.231   3.007   0.005   4.244
   92        1.238   2.972   0.006   4.215
   93        1.231   3.007   0.005   4.242
   94        1.236   2.990   0.008   4.234
   95        1.227   2.994   0.004   4.226
   96        1.245   2.980   0.010   4.236
   97        1.245   2.952   0.011   4.208
   98        1.245   2.957   0.011   4.212
   99        1.244   2.958   0.010   4.212
  100        1.243   2.958   0.010   4.210
  101        1.245   2.953   0.011   4.209
  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        0.148   0.006   0.000   0.154
  111        0.148   0.006   0.000   0.154
  112        0.153   0.006   0.000   0.159
  113        0.148   0.006   0.000   0.154
  114        0.149   0.006   0.000   0.156
  115        0.156   0.006   0.000   0.162
  116        0.159   0.006   0.000   0.165
  117        0.138   0.006   0.000   0.144
--------------------------------------------------
tot         108.08  239.24   16.06  363.38
 

 total amount of memory used by VASP MPI-rank0   426130. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12064. 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):     1070.481
                            User time (sec):      878.259
                          System time (sec):      192.222
                         Elapsed time (sec):     1070.462
  
                   Maximum memory used (kb):      945108.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       304678
                          Major page faults:            0
                 Voluntary context switches:        21777