iterations/neb0_image06_iter74_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)

Status: running
 vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex                        
  
 MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
 com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
 6685
 
 This VASP executable licensed from Materials Design, Inc.
 
 executed on                        Lin64 date 2025.07.02  00:10:24
 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 1.62  45 1.63  35 1.64  78 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  0.342  0.346  0.537-  39 1.63  43 1.64  35 1.66  41 1.67
   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  0.614-  39 1.61  99 1.62  51 1.63  94 1.65
  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 1.64  47 1.65  76 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  68 1.63  74 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 1.57  74 1.60  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  0.661  0.654-  92 1.63  97 1.64  82 1.67  62 1.69
  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  0.837  0.856  0.546-  90 1.64  82 1.66  88 1.70  86 1.72
  29  0.963  0.389  0.651-  98 1.62  70 1.63  62 1.67  47 1.67
  30  0.537  0.228  0.652-  95 1.61  78 1.63  96 1.66  76 1.68
  31  0.580  0.513  0.717-  95 1.65  92 1.68 100 1.69 101 1.73  94 2.11
  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  0.185  0.551-   3 1.64   7 1.66
  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  0.352  0.438  0.595-  10 1.61   7 1.63
  40  0.462  0.311  0.184-   6 1.63  18 1.63
  41  0.445  0.377  0.481-  19 1.62   7 1.67
  42  0.219  0.437  0.194-   6 1.63   4 1.63
  43  0.195  0.406  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  0.637- 111 0.98   3 1.63
  46  0.010  0.147  0.336-  16 1.62   1 1.62
  47  0.897  0.232  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  0.377  0.688  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  0.374  0.944  0.592-   3 1.62  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  0.865  0.520-  14 1.63  12 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  0.922  0.541  0.679-  29 1.67  24 1.69
  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  0.781  0.203  0.557-  21 1.64  17 1.64
  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  0.430  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 1.57   5 1.63
  73  0.713  0.407  0.195-  20 1.62  18 1.63
  74  0.703  0.438  0.514-  21 1.60  19 1.63
  75  0.755  0.099  0.360-  15 1.62  16 1.62
  76  0.663  0.111  0.654-  17 1.65  30 1.68
  77  0.505  0.188  0.338-  15 1.62   2 1.62
  78  0.390  0.153  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  0.878  0.980  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  0.690  0.907  0.519-  28 1.64  26 1.66
  91  0.773  0.624  0.360-  22 1.61  23 1.62
  92  0.661  0.593  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  0.674- 117 0.99  10 1.65  31 2.11
  95  0.547  0.354  0.696-  30 1.61  31 1.65
  96  0.539  0.276  0.584- 110 0.98  30 1.66
  97  0.838  0.786  0.700- 112 0.97  24 1.64
  98  0.120  0.370  0.673- 113 0.98  29 1.62
  99  0.169  0.652  0.629- 114 0.97  10 1.62
 100  0.703  0.489  0.766- 115 0.97  31 1.69
 101  0.468  0.578  0.767- 116 0.96  31 1.73
 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  0.611  0.229  0.562-  96 0.98
 111  0.079  0.015  0.619-  45 0.98
 112  0.773  0.862  0.697-  97 0.97
 113  0.148  0.274  0.674-  98 0.98
 114  0.120  0.613  0.661-  99 0.97
 115  0.791  0.532  0.760- 100 0.97
 116  0.518  0.604  0.800- 101 0.96
 117  0.377  0.642  0.711-  94 0.99
 
  LATTYP: Found a simple tetragonal cell.
 ALAT       =     9.7443200000
 C/A-ratio  =     2.4042395980
  
  Lattice vectors:
  
 A1 = (   9.7443200000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   9.7443200000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  23.4276800000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

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


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


The constrained configuration has the point symmetry C_1 .


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


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

                                     Primitive cell                                     

  volume of cell :    2224.4997

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

  length of vectors
     9.744320000  9.744320000 23.427680000     0.102623888  0.102623888  0.042684551

  position of ions in fractional coordinates (direct lattice)
     0.124541830  0.129961410  0.386084840
     0.370210980  0.123859960  0.307220580
     0.301988330  0.088591400  0.608723600
     0.096921040  0.397404880  0.149745330
     0.089916880  0.381858980  0.462636230
     0.347960300  0.370746880  0.228698520
     0.342365250  0.346075480  0.536666960
     0.125347140  0.631085870  0.382042970
     0.376103820  0.624155860  0.306731090
     0.321577260  0.592937610  0.614286930
     0.110007700  0.895919560  0.146652340
     0.084778990  0.875891090  0.463632970
     0.356111730  0.871650610  0.228563860
     0.342811630  0.840514130  0.538957010
     0.621287120  0.173096820  0.386798770
     0.865957960  0.098809740  0.308270210
     0.808938570  0.125315840  0.618089280
     0.593157620  0.368907190  0.148607390
     0.596510680  0.424586610  0.461054590
     0.843393330  0.347455170  0.229556220
     0.835289330  0.354105260  0.536219110
     0.628665820  0.678722650  0.385214770
     0.872355410  0.604526520  0.305144270
     0.812342170  0.660540580  0.654128280
     0.600464210  0.869432800  0.147669780
     0.586530870  0.924778820  0.463295060
     0.853490920  0.850206790  0.226504610
     0.837000050  0.856369940  0.545717500
     0.963134730  0.389010220  0.651034590
     0.537102370  0.227902390  0.652027470
     0.580079740  0.512973980  0.716674490
     0.067963660  0.017118220  0.103422470
     0.077878230  0.030636940  0.438558770
     0.297849850  0.242658180  0.268484810
     0.301708510  0.184958530  0.551305610
     0.150793550  0.270577460  0.107671660
     0.152563290  0.278471070  0.415059810
     0.414549870  0.491477590  0.267962230
     0.351871090  0.437815850  0.594929460
     0.461561620  0.310824300  0.184162140
     0.444820840  0.376834910  0.480731430
     0.219094880  0.437408230  0.194477140
     0.195374720  0.406258190  0.513505850
     0.263719420  0.072158670  0.356370560
     0.149929420  0.071559460  0.636957830
     0.010392970  0.146599630  0.336202620
     0.896778370  0.232168110  0.658678950
     0.047168040  0.522236800  0.109785680
     0.067279450  0.528992750  0.431343270
     0.304702730  0.744057370  0.268308350
     0.376968550  0.688104590  0.562161260
     0.162181720  0.764518770  0.106730200
     0.140424710  0.780191060  0.412201340
     0.418134260  0.994148900  0.268375910
     0.374011860  0.943865320  0.591846110
     0.472979340  0.811304180  0.185669740
     0.436220550  0.872142610  0.483714140
     0.229900540  0.936883940  0.192247800
     0.183573340  0.864727750  0.519741040
     0.273463250  0.579271410  0.358498040
     0.025109600  0.644209200  0.327061960
     0.921808160  0.540527600  0.679163420
     0.554352810  0.989716900  0.104591160
     0.571930130  0.082164120  0.441577700
     0.813818180  0.196820070  0.256566700
     0.781041400  0.202508920  0.556821150
     0.646879780  0.238729830  0.108354280
     0.655196980  0.326596900  0.410288960
     0.875465000  0.446794050  0.283635980
     0.919574310  0.429785000  0.586104210
     0.971504110  0.331227680  0.185972760
     0.942843530  0.328401110  0.487203130
     0.712653070  0.407217350  0.194626860
     0.703476150  0.437597800  0.514365310
     0.755190000  0.099409530  0.359906590
     0.663469280  0.110532540  0.653597760
     0.504645980  0.187864810  0.338000330
     0.389875070  0.152956740  0.662212150
     0.550585220  0.490909950  0.105798450
     0.584254040  0.580934560  0.438147600
     0.822542890  0.697598710  0.251507750
     0.829170070  0.718993660  0.587324800
     0.650995670  0.737777510  0.107590430
     0.644828700  0.832632490  0.411010140
     0.885953380  0.946521790  0.281652410
     0.878467780  0.979703700  0.595263030
     0.981491860  0.836529810  0.182945380
     0.933039520  0.830509240  0.486086910
     0.723159970  0.911446640  0.191712540
     0.689608410  0.906948010  0.519263140
     0.772605710  0.623934630  0.359856240
     0.660826620  0.592606090  0.662462490
     0.516571310  0.683355240  0.334295690
     0.410020150  0.601357120  0.674428850
     0.547226020  0.353997570  0.696233830
     0.538508420  0.276148230  0.584070720
     0.838110690  0.786136690  0.699640180
     0.120050470  0.370009120  0.672948160
     0.169437600  0.651500330  0.628797920
     0.703030980  0.489207980  0.766370250
     0.467792760  0.578482560  0.766670610
     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
     0.610653110  0.229407860  0.562029590
     0.078920240  0.015086680  0.619211940
     0.773267480  0.861724130  0.697200090
     0.148215170  0.273522020  0.674199200
     0.119967570  0.612623210  0.661048450
     0.791317470  0.531827640  0.759556950
     0.518432680  0.603602690  0.800457340
     0.377170670  0.642295400  0.710741470

  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
   0.30198833  0.08859140  0.60872360
   0.09692104  0.39740488  0.14974533
   0.08991688  0.38185898  0.46263623
   0.34796030  0.37074688  0.22869852
   0.34236525  0.34607548  0.53666696
   0.12534714  0.63108587  0.38204297
   0.37610382  0.62415586  0.30673109
   0.32157726  0.59293761  0.61428693
   0.11000770  0.89591956  0.14665234
   0.08477899  0.87589109  0.46363297
   0.35611173  0.87165061  0.22856386
   0.34281163  0.84051413  0.53895701
   0.62128712  0.17309682  0.38679877
   0.86595796  0.09880974  0.30827021
   0.80893857  0.12531584  0.61808928
   0.59315762  0.36890719  0.14860739
   0.59651068  0.42458661  0.46105459
   0.84339333  0.34745517  0.22955622
   0.83528933  0.35410526  0.53621911
   0.62866582  0.67872265  0.38521477
   0.87235541  0.60452652  0.30514427
   0.81234217  0.66054058  0.65412828
   0.60046421  0.86943280  0.14766978
   0.58653087  0.92477882  0.46329506
   0.85349092  0.85020679  0.22650461
   0.83700005  0.85636994  0.54571750
   0.96313473  0.38901022  0.65103459
   0.53710237  0.22790239  0.65202747
   0.58007974  0.51297398  0.71667449
   0.06796366  0.01711822  0.10342247
   0.07787823  0.03063694  0.43855877
   0.29784985  0.24265818  0.26848481
   0.30170851  0.18495853  0.55130561
   0.15079355  0.27057746  0.10767166
   0.15256329  0.27847107  0.41505981
   0.41454987  0.49147759  0.26796223
   0.35187109  0.43781585  0.59492946
   0.46156162  0.31082430  0.18416214
   0.44482084  0.37683491  0.48073143
   0.21909488  0.43740823  0.19447714
   0.19537472  0.40625819  0.51350585
   0.26371942  0.07215867  0.35637056
   0.14992942  0.07155946  0.63695783
   0.01039297  0.14659963  0.33620262
   0.89677837  0.23216811  0.65867895
   0.04716804  0.52223680  0.10978568
   0.06727945  0.52899275  0.43134327
   0.30470273  0.74405737  0.26830835
   0.37696855  0.68810459  0.56216126
   0.16218172  0.76451877  0.10673020
   0.14042471  0.78019106  0.41220134
   0.41813426  0.99414890  0.26837591
   0.37401186  0.94386532  0.59184611
   0.47297934  0.81130418  0.18566974
   0.43622055  0.87214261  0.48371414
   0.22990054  0.93688394  0.19224780
   0.18357334  0.86472775  0.51974104
   0.27346325  0.57927141  0.35849804
   0.02510960  0.64420920  0.32706196
   0.92180816  0.54052760  0.67916342
   0.55435281  0.98971690  0.10459116
   0.57193013  0.08216412  0.44157770
   0.81381818  0.19682007  0.25656670
   0.78104140  0.20250892  0.55682115
   0.64687978  0.23872983  0.10835428
   0.65519698  0.32659690  0.41028896
   0.87546500  0.44679405  0.28363598
   0.91957431  0.42978500  0.58610421
   0.97150411  0.33122768  0.18597276
   0.94284353  0.32840111  0.48720313
   0.71265307  0.40721735  0.19462686
   0.70347615  0.43759780  0.51436531
   0.75519000  0.09940953  0.35990659
   0.66346928  0.11053254  0.65359776
   0.50464598  0.18786481  0.33800033
   0.38987507  0.15295674  0.66221215
   0.55058522  0.49090995  0.10579845
   0.58425404  0.58093456  0.43814760
   0.82254289  0.69759871  0.25150775
   0.82917007  0.71899366  0.58732480
   0.65099567  0.73777751  0.10759043
   0.64482870  0.83263249  0.41101014
   0.88595338  0.94652179  0.28165241
   0.87846778  0.97970370  0.59526303
   0.98149186  0.83652981  0.18294538
   0.93303952  0.83050924  0.48608691
   0.72315997  0.91144664  0.19171254
   0.68960841  0.90694801  0.51926314
   0.77260571  0.62393463  0.35985624
   0.66082662  0.59260609  0.66246249
   0.51657131  0.68335524  0.33429569
   0.41002015  0.60135712  0.67442885
   0.54722602  0.35399757  0.69623383
   0.53850842  0.27614823  0.58407072
   0.83811069  0.78613669  0.69964018
   0.12005047  0.37000912  0.67294816
   0.16943760  0.65150033  0.62879792
   0.70303098  0.48920798  0.76637025
   0.46779276  0.57848256  0.76667061
   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
   0.61065311  0.22940786  0.56202959
   0.07892024  0.01508668  0.61921194
   0.77326748  0.86172413  0.69720009
   0.14821517  0.27352202  0.67419920
   0.11996757  0.61262321  0.66104845
   0.79131747  0.53182764  0.75955695
   0.51843268  0.60360269  0.80045734
   0.37717067  0.64229540  0.71074147
 
 position of ions in cartesian coordinates  (Angst):
   1.21357544  1.26638557  9.04507208
   3.60745426  1.20693109  7.19746544
   2.94267092  0.86326295 14.26098171
   0.94442963  3.87244032  3.50818567
   0.87617885  3.72095610 10.83849355
   3.39063651  3.61267624  5.35787574
   3.33611655  3.37227022 12.57286181
   1.22142264  6.14950266  8.95038045
   3.66487598  6.08197443  7.18599782
   3.13355173  5.77777381 14.39131762
   1.07195023  8.73012689  3.43572409
   0.82611361  8.53496307 10.86184486
   3.47006665  8.49364247  5.35472097
   3.34046622  8.19023865 12.62651236
   6.05402051  1.68671081  9.06179781
   8.43817147  0.96283373  7.22205583
   7.88255629  1.22111765 14.48039786
   5.77991766  3.59474971  3.48152638
   5.81259095  4.13730780 10.80143940
   8.21829449  3.38571436  5.37796966
   8.13932652  3.45051497 12.56236972
   6.12592092  6.61369069  9.02468836
   8.50051027  5.89069986  7.14882231
   7.91572205  6.43651878 15.32470802
   5.85111541  8.47203142  3.45956035
   5.71534449  9.01134075 10.85392841
   8.31668864  8.28468703  5.30647752
   8.15599633  8.34474273 12.78489496
   9.38509301  3.79064007 15.25223004
   5.23369737  2.22075382 15.27549092
   5.65248261  4.99858261 16.79002062
   0.66225965  0.16680541  2.42294853
   0.75887039  0.29853615 10.27441452
   2.90234425  2.36453896  6.28997621
   2.93994427  1.80229510 12.91581141
   1.46938061  2.63659336  2.52249720
   1.48662552  2.71351122  9.72388841
   4.03950659  4.78911491  6.27773338
   3.42874450  4.26621774 13.93781701
   4.49760412  3.02877144  4.31449168
   4.33447661  3.67199995 11.26242211
   2.13493062  4.26224576  4.55614820
   1.90379379  3.95870981 12.03025073
   2.56976642  0.70313717  8.34893544
   1.46096025  0.69729828 14.92244421
   0.10127243  1.42851371  7.87644740
   8.73849541  2.26232036 15.43131966
   0.45962048  5.08884249  2.57202378
   0.65559249  5.15467463 10.10537210
   2.96912091  7.25033311  6.28584217
   3.67330218  6.70511132 13.17013411
   1.58035058  7.44971554  2.50044097
   1.36834331  7.60243135  9.65692109
   4.07443403  9.68730501  6.28742494
   3.64449125  9.19732571 13.86558127
   4.60886204  7.90560755  4.34981125
   4.25067263  8.49843668 11.33230008
   2.24022443  9.12929691  4.50391994
   1.78879737  8.42618391 12.17632677
   2.66471342  5.64460599  8.39877736
   0.24467598  6.27738059  7.66230294
   8.98239369  5.26707390 15.91122327
   5.40179117  9.64411818  2.45032823
   5.57307020  0.80063348 10.34514105
   7.93010477  1.91787774  6.01076255
   7.61071733  1.97331172 13.04502772
   6.30340358  2.32625986  2.53848940
   6.38444904  3.18246470  9.61211846
   8.53081111  4.35370420  6.64493298
   8.96062634  4.18796257 13.73106188
   9.46664693  3.22758851  4.35691031
   9.18736907  3.20004550 11.41403902
   6.94431956  3.96805617  4.55965580
   6.85489672  4.26409299 12.05038589
   7.35881302  0.96867827  8.43177642
   6.46505697  1.07706444 15.31227917
   4.91743192  1.83061483  7.91856357
   3.79906744  1.49045942 15.51409434
   5.36507857  4.78358364  2.47861223
   5.69315833  5.66081225 10.26478177
   8.01512113  6.79762506  5.89224308
   8.07969850  7.00610430 13.75965747
   6.34351013  7.18914015  2.52059417
   6.28341720  8.11343742  9.62901404
   8.63301324  9.22321121  6.59846253
   8.56007116  9.54654636 13.94563178
   9.56397076  8.15141416  4.28598582
   9.09183566  8.09274780 11.38788858
   7.04670216  8.88142772  4.49138004
   6.71976502  8.83759163 12.16513068
   7.52851727  6.07981869  8.43059684
   6.43930605  5.77454337 15.51995923
   5.03363615  6.65883213  7.83177245
   3.99536755  5.85981621 15.80030328
   5.33234545  3.44946560 16.31114337
   5.24739837  2.69087672 13.68342193
   8.16681876  7.66036747 16.39094625
   1.16981020  3.60548727 15.76561415
   1.65105419  6.34842770 14.73127645
   6.85055884  4.76699910 17.95427698
   4.55832235  5.63691918 17.96131372
   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
   5.95039931  2.23542360 13.16704939
   0.76902407  0.14700944 14.50669918
   7.53496577  8.39691567 16.33378060
   1.44425605  2.66528609 15.79492311
   1.16900239  5.96959660 15.48683155
   7.71085065  5.18229871 17.79465717
   5.05177393  5.88169776 18.75285842
   3.67527170  6.25873191 16.65102372
 


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


 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   426126. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12060. 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         1342
 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) : 0.4239185E+04  (-0.2386274E+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  =     45973.23113203
  -Hartree energ DENC   =    -76081.15410069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.21026376
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =        -0.00209574
  eigenvalues    EBANDS =     -1926.16001474
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4239.18510103 eV

  energy without entropy =     4239.18719676  energy(sigma->0) =     4239.18579961


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




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



 eigenvalue-minimisations  :  3375
 total energy-change (2. order) :-0.4667674E+04  (-0.4570724E+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  =     45973.23113203
  -Hartree energ DENC   =    -76081.15410069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.21026376
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02573131
  eigenvalues    EBANDS =     -6593.86198885
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -428.48904603 eV

  energy without entropy =     -428.51477734  energy(sigma->0) =     -428.49762314


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5139366E+03  (-0.5117036E+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  =     45973.23113203
  -Hartree energ DENC   =    -76081.15410069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.21026376
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.05968821
  eigenvalues    EBANDS =     -7107.83249611
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -942.42559640 eV

  energy without entropy =     -942.48528461  energy(sigma->0) =     -942.44549247


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.1224975E+02  (-0.1220400E+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  =     45973.23113203
  -Hartree energ DENC   =    -76081.15410069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.21026376
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.06127862
  eigenvalues    EBANDS =     -7120.08383937
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -954.67534925 eV

  energy without entropy =     -954.73662787  energy(sigma->0) =     -954.69577545


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




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



 eigenvalue-minimisations  :  3174
 total energy-change (2. order) :-0.4010589E+00  (-0.4005277E+00)
 number of electron     560.0000188 magnetization 
 augmentation part       51.8914226 magnetization 

 Broyden mixing:
  rms(total) = 0.81104E+01    rms(broyden)= 0.81048E+01
  rms(prec ) = 0.84223E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45973.23113203
  -Hartree energ DENC   =    -76081.15410069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.21026376
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.05947370
  eigenvalues    EBANDS =     -7120.48309334
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.07640814 eV

  energy without entropy =     -955.13588183  energy(sigma->0) =     -955.09623270


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) : 0.1079584E+03  (-0.4698548E+02)
 number of electron     560.0000163 magnetization 
 augmentation part       42.2553757 magnetization 

 Broyden mixing:
  rms(total) = 0.37511E+01    rms(broyden)= 0.37488E+01
  rms(prec ) = 0.37841E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1337
  1.1337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45973.23113203
  -Hartree energ DENC   =    -77396.23177611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.98385287
  PAW double counting   =     45827.70794466   -45431.04683509
  entropy T*S    EENTRO =         0.12133327
  eigenvalues    EBANDS =     -5757.60083617
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.11801355 eV

  energy without entropy =     -847.23934682  energy(sigma->0) =     -847.15845797


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




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



 eigenvalue-minimisations  :  3543
 total energy-change (2. order) : 0.4652454E+00  (-0.1446144E+01)
 number of electron     560.0000161 magnetization 
 augmentation part       41.5706441 magnetization 

 Broyden mixing:
  rms(total) = 0.14574E+01    rms(broyden)= 0.14572E+01
  rms(prec ) = 0.14859E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2767
  1.2767  1.2767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45973.23113203
  -Hartree energ DENC   =    -77615.12536229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1811.08512630
  PAW double counting   =     65357.41355301   -64960.43321490
  entropy T*S    EENTRO =         0.10441002
  eigenvalues    EBANDS =     -5549.64558334
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.65276818 eV

  energy without entropy =     -846.75717820  energy(sigma->0) =     -846.68757152


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




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



 eigenvalue-minimisations  :  3156
 total energy-change (2. order) : 0.3352619E+00  (-0.1095752E+00)
 number of electron     560.0000159 magnetization 
 augmentation part       41.7861531 magnetization 

 Broyden mixing:
  rms(total) = 0.60230E+00    rms(broyden)= 0.60223E+00
  rms(prec ) = 0.62268E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5319
  1.0801  1.0801  2.4355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45973.23113203
  -Hartree energ DENC   =    -77721.21854149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1815.03484596
  PAW double counting   =     75282.20518453   -74885.27180370
  entropy T*S    EENTRO =         0.08712453
  eigenvalues    EBANDS =     -5447.10261910
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.31750624 eV

  energy without entropy =     -846.40463077  energy(sigma->0) =     -846.34654775


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




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



 eigenvalue-minimisations  :  3534
 total energy-change (2. order) :-0.1536253E-01  (-0.5482410E-01)
 number of electron     560.0000164 magnetization 
 augmentation part       41.7233298 magnetization 

 Broyden mixing:
  rms(total) = 0.16928E+00    rms(broyden)= 0.16867E+00
  rms(prec ) = 0.18813E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3305
  2.5168  1.0987  1.0987  0.6079

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45973.23113203
  -Hartree energ DENC   =    -77852.01071428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.66315674
  PAW double counting   =     82721.38759175   -82324.99737011
  entropy T*S    EENTRO =         0.06225529
  eigenvalues    EBANDS =     -5321.38609118
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.33286877 eV

  energy without entropy =     -846.39512406  energy(sigma->0) =     -846.35362053


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




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



 eigenvalue-minimisations  :  3372
 total energy-change (2. order) : 0.6309908E-01  (-0.2303841E-01)
 number of electron     560.0000163 magnetization 
 augmentation part       41.6882893 magnetization 

 Broyden mixing:
  rms(total) = 0.14426E+00    rms(broyden)= 0.14398E+00
  rms(prec ) = 0.16243E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1737
  2.5376  1.1075  1.1075  0.5579  0.5579

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45973.23113203
  -Hartree energ DENC   =    -77870.98478332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.28487109
  PAW double counting   =     82975.61806269   -82579.25178978
  entropy T*S    EENTRO =         0.08524561
  eigenvalues    EBANDS =     -5302.96967899
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.26976969 eV

  energy without entropy =     -846.35501530  energy(sigma->0) =     -846.29818489


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




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



 eigenvalue-minimisations  :  3336
 total energy-change (2. order) : 0.3159930E-01  (-0.5785526E-02)
 number of electron     560.0000165 magnetization 
 augmentation part       41.6857028 magnetization 

 Broyden mixing:
  rms(total) = 0.13594E+00    rms(broyden)= 0.13564E+00
  rms(prec ) = 0.15683E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0664
  2.5406  1.1143  1.1143  0.6873  0.6873  0.2548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45973.23113203
  -Hartree energ DENC   =    -77878.15608857
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.38447247
  PAW double counting   =     82925.41920757   -82529.02196678
  entropy T*S    EENTRO =         0.10590377
  eigenvalues    EBANDS =     -5295.91800187
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.23817039 eV

  energy without entropy =     -846.34407416  energy(sigma->0) =     -846.27347165


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




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



 eigenvalue-minimisations  :  3561
 total energy-change (2. order) : 0.1118574E-01  (-0.1408670E-01)
 number of electron     560.0000159 magnetization 
 augmentation part       41.6871404 magnetization 

 Broyden mixing:
  rms(total) = 0.11626E+00    rms(broyden)= 0.11501E+00
  rms(prec ) = 0.13396E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0769
  2.5407  1.5585  1.0336  1.0336  0.5563  0.5563  0.2595

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45973.23113203
  -Hartree energ DENC   =    -77883.43491055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.42486377
  PAW double counting   =     82811.28941576   -82414.85792165
  entropy T*S    EENTRO =         0.09763385
  eigenvalues    EBANDS =     -5290.69436885
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22698465 eV

  energy without entropy =     -846.32461850  energy(sigma->0) =     -846.25952927


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




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



 eigenvalue-minimisations  :  3921
 total energy-change (2. order) :-0.1463062E-01  (-0.6417089E-02)
 number of electron     560.0000164 magnetization 
 augmentation part       41.6805035 magnetization 

 Broyden mixing:
  rms(total) = 0.10230E+00    rms(broyden)= 0.10140E+00
  rms(prec ) = 0.12093E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0076
  2.5447  1.6012  1.0209  1.0209  0.6392  0.6392  0.3577  0.2374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45973.23113203
  -Hartree energ DENC   =    -77900.18785623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.65747713
  PAW double counting   =     82520.44123679   -82123.96364786
  entropy T*S    EENTRO =         0.10705206
  eigenvalues    EBANDS =     -5274.24418019
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.24161527 eV

  energy without entropy =     -846.34866734  energy(sigma->0) =     -846.27729930


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




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



 eigenvalue-minimisations  :  3138
 total energy-change (2. order) : 0.1026004E-01  (-0.1616495E-02)
 number of electron     560.0000164 magnetization 
 augmentation part       41.6780190 magnetization 

 Broyden mixing:
  rms(total) = 0.10614E+00    rms(broyden)= 0.10602E+00
  rms(prec ) = 0.12474E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0258
  2.5432  2.1949  1.0365  1.0365  0.7309  0.5052  0.5052  0.4173  0.2624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45973.23113203
  -Hartree energ DENC   =    -77906.51647886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.69966406
  PAW double counting   =     82441.19427722   -82044.69122226
  entropy T*S    EENTRO =         0.11346572
  eigenvalues    EBANDS =     -5267.97936413
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.23135523 eV

  energy without entropy =     -846.34482096  energy(sigma->0) =     -846.26917714


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




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



 eigenvalue-minimisations  :  4119
 total energy-change (2. order) : 0.2198953E-01  (-0.3865720E-02)
 number of electron     560.0000161 magnetization 
 augmentation part       41.6802567 magnetization 

 Broyden mixing:
  rms(total) = 0.20627E-01    rms(broyden)= 0.19052E-01
  rms(prec ) = 0.28657E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0433
  2.5593  2.4440  1.0584  1.0584  0.8370  0.8370  0.4969  0.4969  0.3871  0.2581

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45973.23113203
  -Hartree energ DENC   =    -77921.04993151
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.79067202
  PAW double counting   =     82210.73918756   -81814.16769134
  entropy T*S    EENTRO =         0.11225516
  eigenvalues    EBANDS =     -5253.58216062
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.20936570 eV

  energy without entropy =     -846.32162087  energy(sigma->0) =     -846.24678409


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




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



 eigenvalue-minimisations  :  3084
 total energy-change (2. order) :-0.5387624E-02  (-0.2181548E-02)
 number of electron     560.0000159 magnetization 
 augmentation part       41.6836031 magnetization 

 Broyden mixing:
  rms(total) = 0.74531E-01    rms(broyden)= 0.74076E-01
  rms(prec ) = 0.86147E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9964
  2.6518  2.5162  1.1123  1.1123  0.9601  0.6024  0.6024  0.4216  0.4216  0.2561
  0.3040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45973.23113203
  -Hartree energ DENC   =    -77930.32258240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.83633992
  PAW double counting   =     82141.95652409   -81745.35570648
  entropy T*S    EENTRO =         0.11279508
  eigenvalues    EBANDS =     -5244.39042656
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.21475333 eV

  energy without entropy =     -846.32754841  energy(sigma->0) =     -846.25235169


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




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



 eigenvalue-minimisations  :  3237
 total energy-change (2. order) : 0.2174280E-02  (-0.4507109E-03)
 number of electron     560.0000159 magnetization 
 augmentation part       41.6841271 magnetization 

 Broyden mixing:
  rms(total) = 0.51503E-01    rms(broyden)= 0.51469E-01
  rms(prec ) = 0.61068E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9958
  2.7438  2.5775  1.1405  1.1405  0.9022  0.7494  0.7494  0.4447  0.4447  0.4801
  0.2589  0.3178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45973.23113203
  -Hartree energ DENC   =    -77935.16269172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.85396473
  PAW double counting   =     82123.34588242   -81726.73666952
  entropy T*S    EENTRO =         0.11434953
  eigenvalues    EBANDS =     -5239.57571750
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.21257905 eV

  energy without entropy =     -846.32692858  energy(sigma->0) =     -846.25069556


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




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



 eigenvalue-minimisations  :  3039
 total energy-change (2. order) :-0.3675020E-03  (-0.1842465E-03)
 number of electron     560.0000160 magnetization 
 augmentation part       41.6832425 magnetization 

 Broyden mixing:
  rms(total) = 0.24242E-01    rms(broyden)= 0.24087E-01
  rms(prec ) = 0.29310E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0818
  3.1674  2.6163  1.6780  1.1157  1.0977  1.0977  0.6377  0.6377  0.4577  0.4577
  0.5175  0.2579  0.3243

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45973.23113203
  -Hartree energ DENC   =    -77943.58820861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.89327116
  PAW double counting   =     82124.95586330   -81728.34145026
  entropy T*S    EENTRO =         0.11632867
  eigenvalues    EBANDS =     -5231.19705383
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.21294655 eV

  energy without entropy =     -846.32927522  energy(sigma->0) =     -846.25172277


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) :-0.3964877E-02  (-0.3250326E-03)
 number of electron     560.0000161 magnetization 
 augmentation part       41.6812967 magnetization 

 Broyden mixing:
  rms(total) = 0.99172E-02    rms(broyden)= 0.96038E-02
  rms(prec ) = 0.12356E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0945
  3.2523  2.6304  2.1163  1.0291  1.0291  1.0145  0.8429  0.8429  0.4600  0.4600
  0.5333  0.5333  0.2581  0.3215

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45973.23113203
  -Hartree energ DENC   =    -77953.79639113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.93606097
  PAW double counting   =     82153.44918779   -81756.83599814
  entropy T*S    EENTRO =         0.11844569
  eigenvalues    EBANDS =     -5221.03651962
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.21691143 eV

  energy without entropy =     -846.33535711  energy(sigma->0) =     -846.25639332


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.2247880E-02  (-0.1295218E-03)
 number of electron     560.0000161 magnetization 
 augmentation part       41.6814511 magnetization 

 Broyden mixing:
  rms(total) = 0.82848E-02    rms(broyden)= 0.82447E-02
  rms(prec ) = 0.10336E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0886
  3.2315  2.6375  2.1016  1.1023  1.1023  1.0882  0.9284  0.9284  0.5770  0.5770
  0.4596  0.4596  0.5553  0.2581  0.3223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45973.23113203
  -Hartree energ DENC   =    -77957.48200280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.94186563
  PAW double counting   =     82172.63875493   -81776.02685232
  entropy T*S    EENTRO =         0.11940999
  eigenvalues    EBANDS =     -5217.35863776
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.21915931 eV

  energy without entropy =     -846.33856929  energy(sigma->0) =     -846.25896263


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) :-0.1456212E-02  (-0.4921833E-04)
 number of electron     560.0000161 magnetization 
 augmentation part       41.6806242 magnetization 

 Broyden mixing:
  rms(total) = 0.13448E-01    rms(broyden)= 0.13416E-01
  rms(prec ) = 0.15808E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1361
  3.9487  2.5515  2.1491  1.2628  1.2628  1.0394  1.0394  0.8246  0.8246  0.6003
  0.5880  0.5880  0.4590  0.4590  0.2581  0.3221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45973.23113203
  -Hartree energ DENC   =    -77959.60075374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.94781339
  PAW double counting   =     82180.58178399   -81783.97159026
  entropy T*S    EENTRO =         0.11991828
  eigenvalues    EBANDS =     -5215.24609020
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22061552 eV

  energy without entropy =     -846.34053379  energy(sigma->0) =     -846.26058828


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




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



 eigenvalue-minimisations  :  3966
 total energy-change (2. order) :-0.1950161E-02  (-0.1370072E-03)
 number of electron     560.0000160 magnetization 
 augmentation part       41.6813062 magnetization 

 Broyden mixing:
  rms(total) = 0.21132E-01    rms(broyden)= 0.20928E-01
  rms(prec ) = 0.24658E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1497
  4.2589  2.5473  2.3340  1.2109  1.2109  1.0641  1.0641  1.0455  1.0455  0.6072
  0.6072  0.4576  0.4576  0.5270  0.5270  0.3218  0.2581

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45973.23113203
  -Hartree energ DENC   =    -77962.61345861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.95031770
  PAW double counting   =     82187.78717383   -81791.17460066
  entropy T*S    EENTRO =         0.11849886
  eigenvalues    EBANDS =     -5212.23879982
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22256568 eV

  energy without entropy =     -846.34106454  energy(sigma->0) =     -846.26206530


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




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



 eigenvalue-minimisations  :  3498
 total energy-change (2. order) :-0.5643818E-03  (-0.3410702E-04)
 number of electron     560.0000161 magnetization 
 augmentation part       41.6810412 magnetization 

 Broyden mixing:
  rms(total) = 0.64490E-02    rms(broyden)= 0.61682E-02
  rms(prec ) = 0.72841E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2089
  5.2242  2.6020  2.3559  1.7494  1.1918  1.0677  1.0677  0.9776  0.9776  0.6709
  0.6709  0.6109  0.6109  0.4579  0.4579  0.4863  0.2581  0.3217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45973.23113203
  -Hartree energ DENC   =    -77964.71107592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.95672080
  PAW double counting   =     82193.19136881   -81796.57977564
  entropy T*S    EENTRO =         0.12002085
  eigenvalues    EBANDS =     -5210.14869198
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22313006 eV

  energy without entropy =     -846.34315091  energy(sigma->0) =     -846.26313701


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) :-0.1242786E-02  (-0.1180380E-04)
 number of electron     560.0000161 magnetization 
 augmentation part       41.6807357 magnetization 

 Broyden mixing:
  rms(total) = 0.44749E-02    rms(broyden)= 0.44662E-02
  rms(prec ) = 0.51715E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2449
  5.7665  2.6703  2.5114  2.0516  0.9518  0.9518  1.0661  1.0661  1.0425  1.0425
  0.7571  0.4578  0.4578  0.5992  0.5992  0.5408  0.5408  0.2581  0.3218

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45973.23113203
  -Hartree energ DENC   =    -77966.41754668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.95856328
  PAW double counting   =     82195.60286860   -81798.99302759
  entropy T*S    EENTRO =         0.11991507
  eigenvalues    EBANDS =     -5208.44344855
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22437285 eV

  energy without entropy =     -846.34428791  energy(sigma->0) =     -846.26434453


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




----------------------------------------- Iteration    1(  25)  ---------------------------------------



 eigenvalue-minimisations  :  2715
 total energy-change (2. order) :-0.4325120E-03  (-0.5630010E-05)
 number of electron     560.0000161 magnetization 
 augmentation part       41.6806512 magnetization 

 Broyden mixing:
  rms(total) = 0.45174E-02    rms(broyden)= 0.45140E-02
  rms(prec ) = 0.52639E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3060
  6.4895  2.8738  2.5300  1.9287  1.9287  1.0084  1.0084  1.0674  1.0674  0.9018
  0.7949  0.7949  0.4578  0.4578  0.5916  0.5916  0.5233  0.5233  0.2581  0.3218

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45973.23113203
  -Hartree energ DENC   =    -77966.95957771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.95806883
  PAW double counting   =     82196.61349282   -81800.00428860
  entropy T*S    EENTRO =         0.11988849
  eigenvalues    EBANDS =     -5207.90069219
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22480536 eV

  energy without entropy =     -846.34469385  energy(sigma->0) =     -846.26476819


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




----------------------------------------- Iteration    1(  26)  ---------------------------------------



 eigenvalue-minimisations  :  2121
 total energy-change (2. order) :-0.2520197E-03  (-0.3724038E-05)
 number of electron     560.0000161 magnetization 
 augmentation part       41.6808523 magnetization 

 Broyden mixing:
  rms(total) = 0.21980E-02    rms(broyden)= 0.21250E-02
  rms(prec ) = 0.24675E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3507
  6.9915  3.0620  2.4347  2.4347  2.0031  0.9785  0.9785  1.0869  1.0869  0.9729
  0.8530  0.8530  0.8729  0.4578  0.4578  0.5992  0.5992  0.5308  0.5308  0.2581
  0.3218

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45973.23113203
  -Hartree energ DENC   =    -77967.16941979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.95604968
  PAW double counting   =     82196.93686801   -81800.32777268
  entropy T*S    EENTRO =         0.11956043
  eigenvalues    EBANDS =     -5207.68864605
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22505738 eV

  energy without entropy =     -846.34461781  energy(sigma->0) =     -846.26491085


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




----------------------------------------- Iteration    1(  27)  ---------------------------------------



 eigenvalue-minimisations  :  2157
 total energy-change (2. order) :-0.1660604E-03  (-0.1801470E-05)
 number of electron     560.0000161 magnetization 
 augmentation part       41.6808298 magnetization 

 Broyden mixing:
  rms(total) = 0.17183E-02    rms(broyden)= 0.17161E-02
  rms(prec ) = 0.19514E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3568
  7.3469  3.2803  2.5372  1.9316  1.9316  1.6044  1.0003  1.0003  1.0367  1.0367
  0.9531  0.8578  0.8578  0.4578  0.4578  0.7322  0.5986  0.5986  0.2581  0.3218
  0.5250  0.5250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45973.23113203
  -Hartree energ DENC   =    -77967.41713824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.95679640
  PAW double counting   =     82194.52945553   -81797.92045657
  entropy T*S    EENTRO =         0.11958222
  eigenvalues    EBANDS =     -5207.44176578
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22522344 eV

  energy without entropy =     -846.34480566  energy(sigma->0) =     -846.26508418


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




----------------------------------------- Iteration    1(  28)  ---------------------------------------



 eigenvalue-minimisations  :  2022
 total energy-change (2. order) :-0.2788079E-04  (-0.7141439E-06)
 number of electron     560.0000161 magnetization 
 augmentation part       41.6807690 magnetization 

 Broyden mixing:
  rms(total) = 0.49289E-03    rms(broyden)= 0.47829E-03
  rms(prec ) = 0.52956E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3574
  7.3595  3.3666  2.5341  2.2237  2.2237  1.6112  1.0096  1.0096  1.0396  1.0396
  0.9188  0.8560  0.8560  0.4578  0.4578  0.7131  0.7131  0.5975  0.5975  0.2581
  0.3218  0.5280  0.5280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45973.23113203
  -Hartree energ DENC   =    -77967.47930800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.95715969
  PAW double counting   =     82194.98312955   -81798.37436533
  entropy T*S    EENTRO =         0.11963691
  eigenvalues    EBANDS =     -5207.37980715
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22525132 eV

  energy without entropy =     -846.34488823  energy(sigma->0) =     -846.26513029


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




----------------------------------------- Iteration    1(  29)  ---------------------------------------



 eigenvalue-minimisations  :  1950
 total energy-change (2. order) :-0.2575536E-04  (-0.2826896E-06)
 number of electron     560.0000161 magnetization 
 augmentation part       41.6807904 magnetization 

 Broyden mixing:
  rms(total) = 0.46944E-03    rms(broyden)= 0.46884E-03
  rms(prec ) = 0.56388E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4151
  7.9428  4.0204  2.6310  2.3061  2.1267  1.5083  1.0035  1.0035  1.1481  1.1481
  1.0190  1.0190  1.0159  0.7898  0.7898  0.4578  0.4578  0.7454  0.5975  0.5975
  0.2581  0.3218  0.5276  0.5276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45973.23113203
  -Hartree energ DENC   =    -77967.48491090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.95701265
  PAW double counting   =     82194.37370127   -81797.76486429
  entropy T*S    EENTRO =         0.11960591
  eigenvalues    EBANDS =     -5207.37412473
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22527707 eV

  energy without entropy =     -846.34488298  energy(sigma->0) =     -846.26514571


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




----------------------------------------- Iteration    1(  30)  ---------------------------------------



 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.1514258E-04  (-0.2051666E-06)
 number of electron     560.0000161 magnetization 
 augmentation part       41.6808051 magnetization 

 Broyden mixing:
  rms(total) = 0.26485E-03    rms(broyden)= 0.26008E-03
  rms(prec ) = 0.29279E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4314
  7.9624  4.1636  2.5640  2.5640  1.9674  1.7758  1.7758  1.0161  1.0161  1.0876
  1.0876  1.0506  0.8856  0.8856  0.7542  0.7542  0.4578  0.4578  0.7287  0.5973
  0.5973  0.2581  0.3218  0.5279  0.5279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45973.23113203
  -Hartree energ DENC   =    -77967.51320429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.95706790
  PAW double counting   =     82193.77390209   -81797.16496087
  entropy T*S    EENTRO =         0.11961207
  eigenvalues    EBANDS =     -5207.34601214
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22529222 eV

  energy without entropy =     -846.34490429  energy(sigma->0) =     -846.26516291


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




----------------------------------------- Iteration    1(  31)  ---------------------------------------



 eigenvalue-minimisations  :  2004
 total energy-change (2. order) :-0.3042624E-05  (-0.7698595E-07)
 number of electron     560.0000161 magnetization 
 augmentation part       41.6808051 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45973.23113203
  -Hartree energ DENC   =    -77967.49571958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.95691345
  PAW double counting   =     82193.87916218   -81797.27013865
  entropy T*S    EENTRO =         0.11957054
  eigenvalues    EBANDS =     -5207.36338623
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22529526 eV

  energy without entropy =     -846.34486580  energy(sigma->0) =     -846.26515211


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




 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 -90.0783       2 -90.0987       3 -90.1694       4 -89.8835       5 -89.9066
       6 -90.0799       7 -90.3296       8 -90.0035       9 -90.0430      10 -90.0587
      11 -89.8837      12 -90.2561      13 -90.0784      14 -90.1954      15 -90.2301
      16 -90.0529      17 -91.0726      18 -89.8864      19 -90.1951      20 -90.0427
      21 -90.3054      22 -90.0106      23 -89.9646      24 -90.5785      25 -89.8880
      26 -90.3814      27 -90.0537      28 -91.1571      29 -90.7215      30 -90.5529
      31 -90.4598      32 -75.4370      33 -76.1099      34 -75.9673      35 -76.0062
      36 -76.4266      37 -75.8902      38 -75.9577      39 -75.8766      40 -75.9575
      41 -76.0927      42 -75.9766      43 -75.6430      44 -75.9595      45 -76.2349
      46 -75.9225      47 -76.6385      48 -75.4179      49 -75.8573      50 -75.9196
      51 -76.1468      52 -76.4131      53 -76.0385      54 -75.9811      55 -76.1672
      56 -75.9638      57 -76.1895      58 -75.9732      59 -76.2201      60 -75.9052
      61 -75.8591      62 -76.5102      63 -75.4249      64 -76.3004      65 -75.9239
      66 -76.7811      67 -76.4567      68 -76.2088      69 -75.9123      70 -76.4905
      71 -75.9733      72 -76.2118      73 -75.9670      74 -76.3347      75 -76.0144
      76 -76.6033      77 -76.0632      78 -76.2445      79 -75.4201      80 -75.8827
      81 -75.8974      82 -76.3912      83 -76.4614      84 -76.0096      85 -75.9494
      86 -76.7928      87 -75.9827      88 -76.3647      89 -75.9788      90 -76.2906
      91 -75.9277      92 -75.9674      93 -75.9522      94 -76.6523      95 -76.2756
      96 -76.4116      97 -76.2311      98 -76.3305      99 -76.0422     100 -75.6490
     101 -76.0290     102 -38.9147     103 -40.6532     104 -38.9270     105 -40.6339
     106 -38.8962     107 -40.6768     108 -38.9118     109 -40.6840     110 -40.3352
     111 -40.2466     112 -40.5371     113 -40.1937     114 -40.1770     115 -39.9503
     116 -40.2326     117 -40.1979
 
 
 
 E-fermi :  -2.2700     XC(G=0):  -6.1286     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.2783      2.00000
      2     -21.7905      2.00000
      3     -21.6777      2.00000
      4     -21.6691      2.00000
      5     -21.5183      2.00000
      6     -21.4779      2.00000
      7     -21.3937      2.00000
      8     -21.3497      2.00000
      9     -21.3103      2.00000
     10     -21.2856      2.00000
     11     -21.2668      2.00000
     12     -21.2489      2.00000
     13     -21.2277      2.00000
     14     -21.1799      2.00000
     15     -21.0668      2.00000
     16     -20.9993      2.00000
     17     -20.9867      2.00000
     18     -20.9512      2.00000
     19     -20.9129      2.00000
     20     -20.8063      2.00000
     21     -20.7483      2.00000
     22     -20.7380      2.00000
     23     -20.7357      2.00000
     24     -20.7103      2.00000
     25     -20.6548      2.00000
     26     -20.5842      2.00000
     27     -20.5317      2.00000
     28     -20.4704      2.00000
     29     -20.3944      2.00000
     30     -20.3681      2.00000
     31     -20.3147      2.00000
     32     -20.2717      2.00000
     33     -20.2589      2.00000
     34     -20.2512      2.00000
     35     -20.2196      2.00000
     36     -20.1741      2.00000
     37     -20.1539      2.00000
     38     -20.1333      2.00000
     39     -20.0809      2.00000
     40     -20.0621      2.00000
     41     -20.0461      2.00000
     42     -20.0205      2.00000
     43     -19.9785      2.00000
     44     -19.9681      2.00000
     45     -19.9103      2.00000
     46     -19.8912      2.00000
     47     -19.8267      2.00000
     48     -19.8092      2.00000
     49     -19.7833      2.00000
     50     -19.7733      2.00000
     51     -19.7335      2.00000
     52     -19.7124      2.00000
     53     -19.7091      2.00000
     54     -19.6901      2.00000
     55     -19.6593      2.00000
     56     -19.6566      2.00000
     57     -19.6416      2.00000
     58     -19.6354      2.00000
     59     -19.6126      2.00000
     60     -19.6046      2.00000
     61     -19.5980      2.00000
     62     -19.5886      2.00000
     63     -19.5844      2.00000
     64     -19.5585      2.00000
     65     -19.5520      2.00000
     66     -19.5431      2.00000
     67     -19.5302      2.00000
     68     -19.5180      2.00000
     69     -19.5067      2.00000
     70     -19.4282      2.00000
     71     -11.5454      2.00000
     72     -11.1469      2.00000
     73     -11.0629      2.00000
     74     -10.9133      2.00000
     75     -10.7894      2.00000
     76     -10.7400      2.00000
     77     -10.7284      2.00000
     78     -10.6794      2.00000
     79     -10.6449      2.00000
     80     -10.5964      2.00000
     81     -10.3877      2.00000
     82     -10.0834      2.00000
     83      -9.9294      2.00000
     84      -9.9128      2.00000
     85      -9.8429      2.00000
     86      -9.8213      2.00000
     87      -9.7774      2.00000
     88      -9.7290      2.00000
     89      -9.6743      2.00000
     90      -9.6488      2.00000
     91      -9.5293      2.00000
     92      -9.3708      2.00000
     93      -9.1679      2.00000
     94      -8.9999      2.00000
     95      -8.9245      2.00000
     96      -8.8613      2.00000
     97      -8.7844      2.00000
     98      -8.7578      2.00000
     99      -8.6934      2.00000
    100      -8.6533      2.00000
    101      -8.5591      2.00000
    102      -8.5281      2.00000
    103      -8.4833      2.00000
    104      -8.3810      2.00000
    105      -8.3209      2.00000
    106      -8.3053      2.00000
    107      -8.2220      2.00000
    108      -8.1839      2.00000
    109      -8.0401      2.00000
    110      -7.9953      2.00000
    111      -7.9766      2.00000
    112      -7.9524      2.00000
    113      -7.9388      2.00000
    114      -7.9020      2.00000
    115      -7.8435      2.00000
    116      -7.8256      2.00000
    117      -7.7991      2.00000
    118      -7.7788      2.00000
    119      -7.7643      2.00000
    120      -7.7263      2.00000
    121      -7.7191      2.00000
    122      -7.6873      2.00000
    123      -7.6698      2.00000
    124      -7.6353      2.00000
    125      -7.5964      2.00000
    126      -7.5517      2.00000
    127      -7.5234      2.00000
    128      -7.5088      2.00000
    129      -7.4819      2.00000
    130      -7.4466      2.00000
    131      -7.4278      2.00000
    132      -7.3789      2.00000
    133      -7.3340      2.00000
    134      -7.3143      2.00000
    135      -7.2976      2.00000
    136      -7.2500      2.00000
    137      -7.2200      2.00000
    138      -7.1542      2.00000
    139      -7.1013      2.00000
    140      -6.9767      2.00000
    141      -6.8283      2.00000
    142      -6.4560      2.00000
    143      -6.1712      2.00000
    144      -6.0226      2.00000
    145      -5.8400      2.00000
    146      -5.6981      2.00000
    147      -5.6502      2.00000
    148      -5.6203      2.00000
    149      -5.5964      2.00000
    150      -5.5080      2.00000
    151      -5.4924      2.00000
    152      -5.4585      2.00000
    153      -5.4092      2.00000
    154      -5.3898      2.00000
    155      -5.3397      2.00000
    156      -5.3310      2.00000
    157      -5.3068      2.00000
    158      -5.3012      2.00000
    159      -5.2755      2.00000
    160      -5.2561      2.00000
    161      -5.2274      2.00000
    162      -5.2165      2.00000
    163      -5.1602      2.00000
    164      -5.1529      2.00000
    165      -5.1164      2.00000
    166      -5.0929      2.00000
    167      -5.0767      2.00000
    168      -5.0642      2.00000
    169      -5.0222      2.00000
    170      -4.9486      2.00000
    171      -4.9353      2.00000
    172      -4.9125      2.00000
    173      -4.8809      2.00000
    174      -4.8632      2.00000
    175      -4.8197      2.00000
    176      -4.8178      2.00000
    177      -4.8005      2.00000
    178      -4.7558      2.00000
    179      -4.7275      2.00000
    180      -4.6988      2.00000
    181      -4.6875      2.00000
    182      -4.6578      2.00000
    183      -4.6475      2.00000
    184      -4.6243      2.00000
    185      -4.5857      2.00000
    186      -4.5577      2.00000
    187      -4.5466      2.00000
    188      -4.5354      2.00000
    189      -4.5273      2.00000
    190      -4.5097      2.00000
    191      -4.4967      2.00000
    192      -4.4858      2.00000
    193      -4.4384      2.00000
    194      -4.4189      2.00000
    195      -4.4048      2.00000
    196      -4.3846      2.00000
    197      -4.3732      2.00000
    198      -4.3575      2.00000
    199      -4.3055      2.00000
    200      -4.2929      2.00000
    201      -4.2687      2.00000
    202      -4.2502      2.00000
    203      -4.2241      2.00000
    204      -4.1973      2.00000
    205      -4.1578      2.00000
    206      -4.1408      2.00000
    207      -4.1139      2.00000
    208      -4.1058      2.00000
    209      -4.0955      2.00000
    210      -4.0808      2.00000
    211      -4.0669      2.00000
    212      -4.0571      2.00000
    213      -4.0088      2.00000
    214      -3.9948      2.00000
    215      -3.9614      2.00000
    216      -3.8922      2.00000
    217      -3.8732      2.00000
    218      -3.8551      2.00000
    219      -3.8135      2.00000
    220      -3.8031      2.00000
    221      -3.7840      2.00000
    222      -3.7628      2.00000
    223      -3.7505      2.00000
    224      -3.7247      2.00000
    225      -3.7089      2.00000
    226      -3.6856      2.00000
    227      -3.6423      2.00000
    228      -3.6260      2.00000
    229      -3.6084      2.00000
    230      -3.5974      2.00000
    231      -3.5795      2.00000
    232      -3.5639      2.00000
    233      -3.5453      2.00000
    234      -3.5209      2.00000
    235      -3.5031      2.00000
    236      -3.4841      2.00000
    237      -3.4330      2.00000
    238      -3.4036      2.00000
    239      -3.3925      2.00000
    240      -3.3837      2.00000
    241      -3.3475      2.00000
    242      -3.3301      2.00000
    243      -3.3034      2.00000
    244      -3.2947      2.00000
    245      -3.2680      2.00000
    246      -3.2571      2.00000
    247      -3.2493      2.00000
    248      -3.2162      2.00000
    249      -3.1641      2.00000
    250      -3.1533      2.00000
    251      -3.1401      2.00000
    252      -3.1245      2.00000
    253      -3.1004      2.00000
    254      -3.0845      2.00000
    255      -3.0486      2.00000
    256      -3.0233      2.00000
    257      -2.9722      2.00001
    258      -2.9575      2.00001
    259      -2.9544      2.00001
    260      -2.9415      2.00002
    261      -2.9319      2.00003
    262      -2.9188      2.00004
    263      -2.8972      2.00009
    264      -2.8917      2.00010
    265      -2.8700      2.00019
    266      -2.8448      2.00037
    267      -2.8306      2.00054
    268      -2.8144      2.00081
    269      -2.7224      2.00628
    270      -2.6957      2.01033
    271      -2.6638      2.01766
    272      -2.6455      2.02327
    273      -2.5876      2.04726
    274      -2.5251      2.07017
    275      -2.5086      2.07059
    276      -2.4729      2.05312
    277      -2.4238      1.96341
    278      -2.4161      1.93997
    279      -2.3939      1.85706
    280      -2.3601      1.68346
    281       2.5816     -0.00000
    282       3.1551      0.00000
    283       3.6757      0.00000
    284       4.0133      0.00000
    285       4.4089      0.00000
    286       4.4435      0.00000
    287       4.4492      0.00000
    288       4.5341      0.00000
    289       4.5933      0.00000
    290       4.8305      0.00000
    291       4.8963      0.00000
    292       5.0564      0.00000
    293       5.1546      0.00000
    294       5.3085      0.00000
    295       5.3187      0.00000
    296       5.3967      0.00000
    297       5.4174      0.00000
    298       5.4664      0.00000
    299       5.4908      0.00000
    300       5.5484      0.00000
    301       5.6345      0.00000
    302       5.6829      0.00000
    303       5.7315      0.00000
    304       5.8072      0.00000
    305       5.8666      0.00000
    306       5.9508      0.00000
    307       5.9754      0.00000
    308       6.0262      0.00000
    309       6.1227      0.00000
    310       6.1507      0.00000
    311       6.2495      0.00000
    312       6.2990      0.00000
    313       6.3373      0.00000
    314       6.3583      0.00000
    315       6.4003      0.00000
    316       6.4559      0.00000
    317       6.4585      0.00000
    318       6.4782      0.00000
    319       6.5261      0.00000
    320       6.5571      0.00000
    321       6.5809      0.00000
    322       6.6217      0.00000
    323       6.6355      0.00000
    324       6.6929      0.00000
    325       6.6992      0.00000
    326       6.7400      0.00000
    327       6.7648      0.00000
    328       6.8130      0.00000
    329       6.8293      0.00000
    330       6.8528      0.00000
    331       6.8867      0.00000
    332       6.9224      0.00000
    333       6.9329      0.00000
    334       6.9861      0.00000
    335       7.0287      0.00000
    336       7.0346      0.00000
    337       7.0735      0.00000
    338       7.0947      0.00000
    339       7.1365      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.2575      2.00000
      2     -21.8572      2.00000
      3     -21.6485      2.00000
      4     -21.5980      2.00000
      5     -21.5251      2.00000
      6     -21.4472      2.00000
      7     -21.4255      2.00000
      8     -21.4149      2.00000
      9     -21.3300      2.00000
     10     -21.3132      2.00000
     11     -21.2193      2.00000
     12     -21.1951      2.00000
     13     -21.1817      2.00000
     14     -21.1449      2.00000
     15     -21.1380      2.00000
     16     -21.0961      2.00000
     17     -21.0810      2.00000
     18     -21.0485      2.00000
     19     -20.8858      2.00000
     20     -20.7910      2.00000
     21     -20.7353      2.00000
     22     -20.7104      2.00000
     23     -20.7021      2.00000
     24     -20.6566      2.00000
     25     -20.5799      2.00000
     26     -20.5388      2.00000
     27     -20.4797      2.00000
     28     -20.4617      2.00000
     29     -20.4112      2.00000
     30     -20.4042      2.00000
     31     -20.3746      2.00000
     32     -20.3018      2.00000
     33     -20.2600      2.00000
     34     -20.2311      2.00000
     35     -20.1649      2.00000
     36     -20.1448      2.00000
     37     -20.1396      2.00000
     38     -20.1183      2.00000
     39     -20.0922      2.00000
     40     -20.0699      2.00000
     41     -20.0539      2.00000
     42     -20.0126      2.00000
     43     -19.9683      2.00000
     44     -19.9261      2.00000
     45     -19.8869      2.00000
     46     -19.8659      2.00000
     47     -19.8631      2.00000
     48     -19.8234      2.00000
     49     -19.7797      2.00000
     50     -19.7765      2.00000
     51     -19.7512      2.00000
     52     -19.7133      2.00000
     53     -19.7078      2.00000
     54     -19.7010      2.00000
     55     -19.6837      2.00000
     56     -19.6578      2.00000
     57     -19.6447      2.00000
     58     -19.6388      2.00000
     59     -19.6212      2.00000
     60     -19.6180      2.00000
     61     -19.6102      2.00000
     62     -19.5973      2.00000
     63     -19.5919      2.00000
     64     -19.5792      2.00000
     65     -19.5547      2.00000
     66     -19.5478      2.00000
     67     -19.5367      2.00000
     68     -19.5118      2.00000
     69     -19.5072      2.00000
     70     -19.4292      2.00000
     71     -11.3265      2.00000
     72     -11.2345      2.00000
     73     -11.0616      2.00000
     74     -10.9558      2.00000
     75     -10.9273      2.00000
     76     -10.8004      2.00000
     77     -10.5477      2.00000
     78     -10.5018      2.00000
     79     -10.4876      2.00000
     80     -10.4634      2.00000
     81     -10.4328      2.00000
     82     -10.3462      2.00000
     83     -10.3112      2.00000
     84     -10.2241      2.00000
     85     -10.0275      2.00000
     86      -9.8480      2.00000
     87      -9.7936      2.00000
     88      -9.7010      2.00000
     89      -9.4912      2.00000
     90      -9.1862      2.00000
     91      -9.1633      2.00000
     92      -9.1205      2.00000
     93      -9.0985      2.00000
     94      -9.0754      2.00000
     95      -9.0054      2.00000
     96      -8.9806      2.00000
     97      -8.9141      2.00000
     98      -8.8980      2.00000
     99      -8.8167      2.00000
    100      -8.7055      2.00000
    101      -8.6740      2.00000
    102      -8.5418      2.00000
    103      -8.4506      2.00000
    104      -8.3918      2.00000
    105      -8.3134      2.00000
    106      -8.2678      2.00000
    107      -8.2089      2.00000
    108      -8.1110      2.00000
    109      -8.0724      2.00000
    110      -8.0255      2.00000
    111      -7.9730      2.00000
    112      -7.9663      2.00000
    113      -7.9545      2.00000
    114      -7.8447      2.00000
    115      -7.8429      2.00000
    116      -7.8141      2.00000
    117      -7.7825      2.00000
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    125      -7.5667      2.00000
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    128      -7.5047      2.00000
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    220      -3.8201      2.00000
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    240      -3.3818      2.00000
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    250      -3.1758      2.00000
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    252      -3.1029      2.00000
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    255      -3.0261      2.00000
    256      -3.0159      2.00000
    257      -2.9973      2.00000
    258      -2.9701      2.00001
    259      -2.9606      2.00001
    260      -2.9459      2.00002
    261      -2.9294      2.00003
    262      -2.9053      2.00007
    263      -2.8990      2.00008
    264      -2.8743      2.00017
    265      -2.8525      2.00030
    266      -2.8300      2.00055
    267      -2.8085      2.00094
    268      -2.7861      2.00160
    269      -2.7305      2.00534
    270      -2.7068      2.00845
    271      -2.6957      2.01033
    272      -2.6516      2.02128
    273      -2.5715      2.05466
    274      -2.5528      2.06250
    275      -2.5089      2.07062
    276      -2.4735      2.05371
    277      -2.4526      2.02720
    278      -2.4149      1.93628
    279      -2.4096      1.91836
    280      -2.3984      1.87597
    281       2.8483     -0.00000
    282       3.5611      0.00000
    283       3.6640      0.00000
    284       3.7265      0.00000
    285       4.0704      0.00000
    286       4.2023      0.00000
    287       4.4520      0.00000
    288       4.6913      0.00000
    289       4.7210      0.00000
    290       4.7658      0.00000
    291       4.7847      0.00000
    292       4.8663      0.00000
    293       4.9918      0.00000
    294       5.1080      0.00000
    295       5.1849      0.00000
    296       5.3283      0.00000
    297       5.3952      0.00000
    298       5.5517      0.00000
    299       5.6570      0.00000
    300       5.6828      0.00000
    301       5.7643      0.00000
    302       5.7991      0.00000
    303       5.8253      0.00000
    304       5.8648      0.00000
    305       5.8819      0.00000
    306       5.9622      0.00000
    307       6.0303      0.00000
    308       6.0867      0.00000
    309       6.1352      0.00000
    310       6.1921      0.00000
    311       6.2164      0.00000
    312       6.2307      0.00000
    313       6.2509      0.00000
    314       6.2992      0.00000
    315       6.3307      0.00000
    316       6.4291      0.00000
    317       6.4931      0.00000
    318       6.5200      0.00000
    319       6.5551      0.00000
    320       6.6008      0.00000
    321       6.6356      0.00000
    322       6.6541      0.00000
    323       6.7015      0.00000
    324       6.7249      0.00000
    325       6.7428      0.00000
    326       6.7632      0.00000
    327       6.8248      0.00000
    328       6.8552      0.00000
    329       6.8801      0.00000
    330       6.8957      0.00000
    331       6.9084      0.00000
    332       6.9503      0.00000
    333       6.9691      0.00000
    334       6.9760      0.00000
    335       7.0236      0.00000
    336       7.0366      0.00000
    337       7.0672      0.00000
    338       7.0748      0.00000
    339       7.1021      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
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      1     -22.2662      2.00000
      2     -21.7748      2.00000
      3     -21.7230      2.00000
      4     -21.5823      2.00000
      5     -21.5534      2.00000
      6     -21.4824      2.00000
      7     -21.4356      2.00000
      8     -21.4192      2.00000
      9     -21.2863      2.00000
     10     -21.2327      2.00000
     11     -21.2152      2.00000
     12     -21.1991      2.00000
     13     -21.1812      2.00000
     14     -21.1769      2.00000
     15     -21.1570      2.00000
     16     -21.1013      2.00000
     17     -21.0797      2.00000
     18     -21.0111      2.00000
     19     -20.8862      2.00000
     20     -20.8617      2.00000
     21     -20.7751      2.00000
     22     -20.7685      2.00000
     23     -20.6795      2.00000
     24     -20.5944      2.00000
     25     -20.5689      2.00000
     26     -20.5139      2.00000
     27     -20.4851      2.00000
     28     -20.4663      2.00000
     29     -20.4008      2.00000
     30     -20.3972      2.00000
     31     -20.3729      2.00000
     32     -20.3275      2.00000
     33     -20.2370      2.00000
     34     -20.2237      2.00000
     35     -20.1781      2.00000
     36     -20.1605      2.00000
     37     -20.1582      2.00000
     38     -20.1434      2.00000
     39     -20.0823      2.00000
     40     -20.0447      2.00000
     41     -20.0271      2.00000
     42     -19.9899      2.00000
     43     -19.9723      2.00000
     44     -19.9267      2.00000
     45     -19.8866      2.00000
     46     -19.8554      2.00000
     47     -19.8383      2.00000
     48     -19.8116      2.00000
     49     -19.7846      2.00000
     50     -19.7749      2.00000
     51     -19.7603      2.00000
     52     -19.7302      2.00000
     53     -19.7267      2.00000
     54     -19.6936      2.00000
     55     -19.6842      2.00000
     56     -19.6607      2.00000
     57     -19.6404      2.00000
     58     -19.6323      2.00000
     59     -19.6241      2.00000
     60     -19.6132      2.00000
     61     -19.5883      2.00000
     62     -19.5808      2.00000
     63     -19.5780      2.00000
     64     -19.5687      2.00000
     65     -19.5684      2.00000
     66     -19.5575      2.00000
     67     -19.5545      2.00000
     68     -19.5487      2.00000
     69     -19.5363      2.00000
     70     -19.4187      2.00000
     71     -11.3642      2.00000
     72     -11.2745      2.00000
     73     -11.0674      2.00000
     74     -10.9529      2.00000
     75     -10.7983      2.00000
     76     -10.7754      2.00000
     77     -10.6449      2.00000
     78     -10.5767      2.00000
     79     -10.4560      2.00000
     80     -10.3984      2.00000
     81     -10.3578      2.00000
     82     -10.3414      2.00000
     83     -10.3297      2.00000
     84     -10.3004      2.00000
     85      -9.8924      2.00000
     86      -9.8752      2.00000
     87      -9.8576      2.00000
     88      -9.7326      2.00000
     89      -9.4411      2.00000
     90      -9.2367      2.00000
     91      -9.1527      2.00000
     92      -9.1260      2.00000
     93      -9.0900      2.00000
     94      -9.0316      2.00000
     95      -8.9971      2.00000
     96      -8.9591      2.00000
     97      -8.9458      2.00000
     98      -8.8989      2.00000
     99      -8.7569      2.00000
    100      -8.6928      2.00000
    101      -8.5021      2.00000
    102      -8.4553      2.00000
    103      -8.3970      2.00000
    104      -8.3764      2.00000
    105      -8.3564      2.00000
    106      -8.3220      2.00000
    107      -8.2888      2.00000
    108      -8.2640      2.00000
    109      -8.2271      2.00000
    110      -8.1321      2.00000
    111      -8.0313      2.00000
    112      -7.9675      2.00000
    113      -7.9322      2.00000
    114      -7.8770      2.00000
    115      -7.8625      2.00000
    116      -7.8123      2.00000
    117      -7.7704      2.00000
    118      -7.7643      2.00000
    119      -7.7123      2.00000
    120      -7.7030      2.00000
    121      -7.6805      2.00000
    122      -7.6460      2.00000
    123      -7.6334      2.00000
    124      -7.6083      2.00000
    125      -7.5864      2.00000
    126      -7.5475      2.00000
    127      -7.5367      2.00000
    128      -7.5115      2.00000
    129      -7.4975      2.00000
    130      -7.4645      2.00000
    131      -7.4308      2.00000
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    134      -7.3626      2.00000
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    138      -7.2280      2.00000
    139      -7.0775      2.00000
    140      -6.9639      2.00000
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    142      -6.4513      2.00000
    143      -6.1324      2.00000
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    145      -5.8521      2.00000
    146      -5.7146      2.00000
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    148      -5.5226      2.00000
    149      -5.4907      2.00000
    150      -5.4710      2.00000
    151      -5.4549      2.00000
    152      -5.4262      2.00000
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    155      -5.3839      2.00000
    156      -5.3646      2.00000
    157      -5.3204      2.00000
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    159      -5.2817      2.00000
    160      -5.2667      2.00000
    161      -5.2481      2.00000
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    163      -5.1476      2.00000
    164      -5.1354      2.00000
    165      -5.0897      2.00000
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    167      -5.0027      2.00000
    168      -4.9929      2.00000
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    175      -4.8674      2.00000
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    178      -4.7617      2.00000
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    180      -4.7288      2.00000
    181      -4.6857      2.00000
    182      -4.6753      2.00000
    183      -4.6606      2.00000
    184      -4.6490      2.00000
    185      -4.6323      2.00000
    186      -4.6182      2.00000
    187      -4.5861      2.00000
    188      -4.5746      2.00000
    189      -4.5596      2.00000
    190      -4.5318      2.00000
    191      -4.5058      2.00000
    192      -4.4848      2.00000
    193      -4.4433      2.00000
    194      -4.4266      2.00000
    195      -4.4124      2.00000
    196      -4.3739      2.00000
    197      -4.3409      2.00000
    198      -4.3288      2.00000
    199      -4.3118      2.00000
    200      -4.3047      2.00000
    201      -4.2471      2.00000
    202      -4.2193      2.00000
    203      -4.1974      2.00000
    204      -4.1568      2.00000
    205      -4.1371      2.00000
    206      -4.1195      2.00000
    207      -4.0989      2.00000
    208      -4.0656      2.00000
    209      -4.0585      2.00000
    210      -4.0397      2.00000
    211      -4.0085      2.00000
    212      -3.9947      2.00000
    213      -3.9836      2.00000
    214      -3.9531      2.00000
    215      -3.9312      2.00000
    216      -3.9191      2.00000
    217      -3.8867      2.00000
    218      -3.8751      2.00000
    219      -3.8481      2.00000
    220      -3.8320      2.00000
    221      -3.8253      2.00000
    222      -3.8039      2.00000
    223      -3.7790      2.00000
    224      -3.7707      2.00000
    225      -3.7414      2.00000
    226      -3.7283      2.00000
    227      -3.6750      2.00000
    228      -3.6474      2.00000
    229      -3.6335      2.00000
    230      -3.6233      2.00000
    231      -3.5851      2.00000
    232      -3.5632      2.00000
    233      -3.5520      2.00000
    234      -3.5426      2.00000
    235      -3.5110      2.00000
    236      -3.4456      2.00000
    237      -3.4351      2.00000
    238      -3.4246      2.00000
    239      -3.4001      2.00000
    240      -3.3734      2.00000
    241      -3.3447      2.00000
    242      -3.3137      2.00000
    243      -3.2984      2.00000
    244      -3.2752      2.00000
    245      -3.2473      2.00000
    246      -3.2201      2.00000
    247      -3.2036      2.00000
    248      -3.1744      2.00000
    249      -3.1685      2.00000
    250      -3.1508      2.00000
    251      -3.1437      2.00000
    252      -3.1145      2.00000
    253      -3.1124      2.00000
    254      -3.0799      2.00000
    255      -3.0536      2.00000
    256      -3.0444      2.00000
    257      -3.0168      2.00000
    258      -2.9945      2.00000
    259      -2.9671      2.00001
    260      -2.9439      2.00002
    261      -2.9350      2.00003
    262      -2.9035      2.00007
    263      -2.8905      2.00010
    264      -2.8654      2.00021
    265      -2.8612      2.00024
    266      -2.8279      2.00058
    267      -2.8020      2.00110
    268      -2.7793      2.00188
    269      -2.7459      2.00391
    270      -2.7343      2.00496
    271      -2.7079      2.00828
    272      -2.6373      2.02616
    273      -2.5705      2.05511
    274      -2.5609      2.05928
    275      -2.5218      2.07058
    276      -2.4820      2.06057
    277      -2.4402      2.00385
    278      -2.4162      1.94029
    279      -2.3941      1.85785
    280      -2.3876      1.82900
    281       3.0632      0.00000
    282       3.3046      0.00000
    283       3.6332      0.00000
    284       3.6465      0.00000
    285       4.0835      0.00000
    286       4.2199      0.00000
    287       4.4226      0.00000
    288       4.5776      0.00000
    289       4.7278      0.00000
    290       4.7646      0.00000
    291       4.8213      0.00000
    292       4.9777      0.00000
    293       5.0828      0.00000
    294       5.1226      0.00000
    295       5.2252      0.00000
    296       5.3139      0.00000
    297       5.4818      0.00000
    298       5.5377      0.00000
    299       5.5940      0.00000
    300       5.6489      0.00000
    301       5.7316      0.00000
    302       5.7507      0.00000
    303       5.7879      0.00000
    304       5.8919      0.00000
    305       5.9369      0.00000
    306       5.9579      0.00000
    307       6.0095      0.00000
    308       6.0614      0.00000
    309       6.1080      0.00000
    310       6.1444      0.00000
    311       6.1656      0.00000
    312       6.2636      0.00000
    313       6.3062      0.00000
    314       6.3999      0.00000
    315       6.4524      0.00000
    316       6.4682      0.00000
    317       6.4788      0.00000
    318       6.5193      0.00000
    319       6.5282      0.00000
    320       6.5335      0.00000
    321       6.5788      0.00000
    322       6.6422      0.00000
    323       6.6790      0.00000
    324       6.7051      0.00000
    325       6.7242      0.00000
    326       6.7417      0.00000
    327       6.8098      0.00000
    328       6.8431      0.00000
    329       6.8698      0.00000
    330       6.9008      0.00000
    331       6.9079      0.00000
    332       6.9665      0.00000
    333       6.9787      0.00000
    334       7.0045      0.00000
    335       7.0483      0.00000
    336       7.0619      0.00000
    337       7.0862      0.00000
    338       7.1211      0.00000
    339       7.1539      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.2475      2.00000
      2     -21.8070      2.00000
      3     -21.7129      2.00000
      4     -21.5891      2.00000
      5     -21.5077      2.00000
      6     -21.4673      2.00000
      7     -21.3922      2.00000
      8     -21.3856      2.00000
      9     -21.3535      2.00000
     10     -21.3433      2.00000
     11     -21.3020      2.00000
     12     -21.2684      2.00000
     13     -21.1789      2.00000
     14     -21.1596      2.00000
     15     -21.1073      2.00000
     16     -21.0567      2.00000
     17     -21.0421      2.00000
     18     -20.9571      2.00000
     19     -20.9289      2.00000
     20     -20.8308      2.00000
     21     -20.8035      2.00000
     22     -20.7860      2.00000
     23     -20.6710      2.00000
     24     -20.6011      2.00000
     25     -20.5816      2.00000
     26     -20.5651      2.00000
     27     -20.5133      2.00000
     28     -20.4361      2.00000
     29     -20.3995      2.00000
     30     -20.3492      2.00000
     31     -20.3155      2.00000
     32     -20.2864      2.00000
     33     -20.2355      2.00000
     34     -20.2267      2.00000
     35     -20.2030      2.00000
     36     -20.1382      2.00000
     37     -20.1272      2.00000
     38     -20.0525      2.00000
     39     -20.0470      2.00000
     40     -20.0048      2.00000
     41     -19.9891      2.00000
     42     -19.9770      2.00000
     43     -19.9710      2.00000
     44     -19.9651      2.00000
     45     -19.9334      2.00000
     46     -19.9106      2.00000
     47     -19.8603      2.00000
     48     -19.8162      2.00000
     49     -19.7938      2.00000
     50     -19.7788      2.00000
     51     -19.7690      2.00000
     52     -19.7637      2.00000
     53     -19.7186      2.00000
     54     -19.6952      2.00000
     55     -19.6847      2.00000
     56     -19.6597      2.00000
     57     -19.6477      2.00000
     58     -19.6412      2.00000
     59     -19.6223      2.00000
     60     -19.6153      2.00000
     61     -19.6063      2.00000
     62     -19.5992      2.00000
     63     -19.5830      2.00000
     64     -19.5726      2.00000
     65     -19.5611      2.00000
     66     -19.5595      2.00000
     67     -19.5557      2.00000
     68     -19.5512      2.00000
     69     -19.5476      2.00000
     70     -19.4184      2.00000
     71     -11.2321      2.00000
     72     -11.0518      2.00000
     73     -10.9817      2.00000
     74     -10.9556      2.00000
     75     -10.9142      2.00000
     76     -10.7796      2.00000
     77     -10.7613      2.00000
     78     -10.6994      2.00000
     79     -10.6719      2.00000
     80     -10.5773      2.00000
     81     -10.4139      2.00000
     82     -10.3450      2.00000
     83     -10.1991      2.00000
     84     -10.1686      2.00000
     85      -9.9217      2.00000
     86      -9.8281      2.00000
     87      -9.7672      2.00000
     88      -9.5862      2.00000
     89      -9.3986      2.00000
     90      -9.3951      2.00000
     91      -9.3052      2.00000
     92      -9.1747      2.00000
     93      -9.1147      2.00000
     94      -9.0571      2.00000
     95      -8.9711      2.00000
     96      -8.9375      2.00000
     97      -8.8402      2.00000
     98      -8.7435      2.00000
     99      -8.6242      2.00000
    100      -8.6125      2.00000
    101      -8.5822      2.00000
    102      -8.5465      2.00000
    103      -8.4388      2.00000
    104      -8.4029      2.00000
    105      -8.3772      2.00000
    106      -8.3604      2.00000
    107      -8.2998      2.00000
    108      -8.2845      2.00000
    109      -8.2569      2.00000
    110      -8.1609      2.00000
    111      -8.0778      2.00000
    112      -7.9763      2.00000
    113      -7.8716      2.00000
    114      -7.8660      2.00000
    115      -7.8113      2.00000
    116      -7.7827      2.00000
    117      -7.7482      2.00000
    118      -7.7286      2.00000
    119      -7.7195      2.00000
    120      -7.6895      2.00000
    121      -7.6863      2.00000
    122      -7.6617      2.00000
    123      -7.6337      2.00000
    124      -7.6121      2.00000
    125      -7.5772      2.00000
    126      -7.5630      2.00000
    127      -7.5140      2.00000
    128      -7.5017      2.00000
    129      -7.4932      2.00000
    130      -7.4659      2.00000
    131      -7.4417      2.00000
    132      -7.4184      2.00000
    133      -7.3902      2.00000
    134      -7.3692      2.00000
    135      -7.3167      2.00000
    136      -7.2713      2.00000
    137      -7.2622      2.00000
    138      -7.2509      2.00000
    139      -7.0779      2.00000
    140      -6.9207      2.00000
    141      -6.8267      2.00000
    142      -6.5010      2.00000
    143      -6.1417      2.00000
    144      -5.9591      2.00000
    145      -5.8577      2.00000
    146      -5.6881      2.00000
    147      -5.5654      2.00000
    148      -5.5382      2.00000
    149      -5.5281      2.00000
    150      -5.5177      2.00000
    151      -5.4924      2.00000
    152      -5.4755      2.00000
    153      -5.4091      2.00000
    154      -5.3735      2.00000
    155      -5.3396      2.00000
    156      -5.3160      2.00000
    157      -5.3065      2.00000
    158      -5.2670      2.00000
    159      -5.2448      2.00000
    160      -5.2239      2.00000
    161      -5.2132      2.00000
    162      -5.1720      2.00000
    163      -5.1318      2.00000
    164      -5.1236      2.00000
    165      -5.0742      2.00000
    166      -5.0666      2.00000
    167      -5.0525      2.00000
    168      -5.0322      2.00000
    169      -5.0082      2.00000
    170      -4.9915      2.00000
    171      -4.9724      2.00000
    172      -4.9437      2.00000
    173      -4.9247      2.00000
    174      -4.8591      2.00000
    175      -4.8352      2.00000
    176      -4.8156      2.00000
    177      -4.7851      2.00000
    178      -4.7697      2.00000
    179      -4.7463      2.00000
    180      -4.7433      2.00000
    181      -4.7084      2.00000
    182      -4.6939      2.00000
    183      -4.6857      2.00000
    184      -4.6459      2.00000
    185      -4.6326      2.00000
    186      -4.6089      2.00000
    187      -4.5972      2.00000
    188      -4.5920      2.00000
    189      -4.5555      2.00000
    190      -4.5256      2.00000
    191      -4.5233      2.00000
    192      -4.4787      2.00000
    193      -4.4489      2.00000
    194      -4.4074      2.00000
    195      -4.3685      2.00000
    196      -4.3525      2.00000
    197      -4.3244      2.00000
    198      -4.3122      2.00000
    199      -4.2892      2.00000
    200      -4.2405      2.00000
    201      -4.2051      2.00000
    202      -4.1949      2.00000
    203      -4.1812      2.00000
    204      -4.1556      2.00000
    205      -4.1431      2.00000
    206      -4.1268      2.00000
    207      -4.0970      2.00000
    208      -4.0788      2.00000
    209      -4.0578      2.00000
    210      -4.0421      2.00000
    211      -4.0361      2.00000
    212      -3.9910      2.00000
    213      -3.9861      2.00000
    214      -3.9657      2.00000
    215      -3.9338      2.00000
    216      -3.8971      2.00000
    217      -3.8826      2.00000
    218      -3.8653      2.00000
    219      -3.8484      2.00000
    220      -3.8219      2.00000
    221      -3.8046      2.00000
    222      -3.7932      2.00000
    223      -3.7561      2.00000
    224      -3.7468      2.00000
    225      -3.7334      2.00000
    226      -3.7261      2.00000
    227      -3.7087      2.00000
    228      -3.6742      2.00000
    229      -3.6595      2.00000
    230      -3.6522      2.00000
    231      -3.6352      2.00000
    232      -3.6082      2.00000
    233      -3.5927      2.00000
    234      -3.5636      2.00000
    235      -3.5213      2.00000
    236      -3.4839      2.00000
    237      -3.4723      2.00000
    238      -3.4511      2.00000
    239      -3.4091      2.00000
    240      -3.3799      2.00000
    241      -3.3504      2.00000
    242      -3.3212      2.00000
    243      -3.2999      2.00000
    244      -3.2692      2.00000
    245      -3.2552      2.00000
    246      -3.2301      2.00000
    247      -3.2212      2.00000
    248      -3.1756      2.00000
    249      -3.1369      2.00000
    250      -3.1229      2.00000
    251      -3.1197      2.00000
    252      -3.1159      2.00000
    253      -3.0745      2.00000
    254      -3.0578      2.00000
    255      -3.0283      2.00000
    256      -3.0055      2.00000
    257      -2.9951      2.00000
    258      -2.9658      2.00001
    259      -2.9479      2.00002
    260      -2.9249      2.00004
    261      -2.9202      2.00004
    262      -2.8890      2.00011
    263      -2.8809      2.00014
    264      -2.8719      2.00018
    265      -2.8573      2.00027
    266      -2.8357      2.00047
    267      -2.8187      2.00073
    268      -2.8078      2.00096
    269      -2.7782      2.00193
    270      -2.7024      2.00916
    271      -2.6912      2.01119
    272      -2.6806      2.01344
    273      -2.5520      2.06283
    274      -2.5449      2.06533
    275      -2.5072      2.07042
    276      -2.4939      2.06699
    277      -2.4594      2.03733
    278      -2.4547      2.03053
    279      -2.4383      1.99975
    280      -2.4075      1.91077
    281       3.2513      0.00000
    282       3.5664      0.00000
    283       3.9378      0.00000
    284       4.0335      0.00000
    285       4.0714      0.00000
    286       4.0922      0.00000
    287       4.1212      0.00000
    288       4.1840      0.00000
    289       4.4895      0.00000
    290       4.6273      0.00000
    291       4.7049      0.00000
    292       4.7856      0.00000
    293       4.9356      0.00000
    294       5.0764      0.00000
    295       5.2205      0.00000
    296       5.2467      0.00000
    297       5.3439      0.00000
    298       5.3823      0.00000
    299       5.4873      0.00000
    300       5.5342      0.00000
    301       5.6310      0.00000
    302       5.6569      0.00000
    303       5.8074      0.00000
    304       5.8949      0.00000
    305       5.9752      0.00000
    306       6.1027      0.00000
    307       6.1312      0.00000
    308       6.1949      0.00000
    309       6.2226      0.00000
    310       6.3038      0.00000
    311       6.3684      0.00000
    312       6.3980      0.00000
    313       6.4319      0.00000
    314       6.4637      0.00000
    315       6.4678      0.00000
    316       6.5119      0.00000
    317       6.5670      0.00000
    318       6.5907      0.00000
    319       6.6385      0.00000
    320       6.6498      0.00000
    321       6.6909      0.00000
    322       6.7202      0.00000
    323       6.7334      0.00000
    324       6.7848      0.00000
    325       6.8350      0.00000
    326       6.8424      0.00000
    327       6.8755      0.00000
    328       6.8956      0.00000
    329       6.9074      0.00000
    330       6.9424      0.00000
    331       6.9674      0.00000
    332       6.9796      0.00000
    333       7.0091      0.00000
    334       7.0129      0.00000
    335       7.0528      0.00000
    336       7.0645      0.00000
    337       7.1064      0.00000
    338       7.1153      0.00000
    339       7.1485      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
 19.183  26.768  -0.002   0.000  -0.001  -0.004   0.000  -0.002
 26.768  37.359  -0.003   0.000  -0.001  -0.005   0.000  -0.002
 -0.002  -0.003   4.279  -0.000   0.000   7.980  -0.000   0.000
  0.000   0.000  -0.000   4.279  -0.000  -0.000   7.980  -0.000
 -0.001  -0.001   0.000  -0.000   4.279   0.000  -0.000   7.980
 -0.004  -0.005   7.980  -0.000   0.000  14.893  -0.001   0.000
  0.000   0.000  -0.000   7.980  -0.000  -0.001  14.892  -0.001
 -0.002  -0.002   0.000  -0.000   7.980   0.000  -0.001  14.892
 total augmentation occupancy for first ion, spin component:           1
 13.355  -7.076   0.198   0.023   0.076  -0.081  -0.010  -0.033
 -7.076   3.880  -0.116  -0.016  -0.043   0.046   0.007   0.019
  0.198  -0.116   5.980   0.059  -0.118  -1.969  -0.015   0.045
  0.023  -0.016   0.059   6.440   0.020  -0.015  -2.147  -0.008
  0.076  -0.043  -0.118   0.020   5.974   0.045  -0.008  -1.964
 -0.081   0.046  -1.969  -0.015   0.045   0.668   0.005  -0.017
 -0.010   0.007  -0.015  -2.147  -0.008   0.005   0.736   0.003
 -0.033   0.019   0.045  -0.008  -1.964  -0.017   0.003   0.665


------------------------ 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   57467.88131 57280.38841-68775.22702    10.30836   328.22263  -134.07725
  Hartree 67525.52053 67069.64264-56627.52894    36.92678   319.99825   -26.88395
  E(xc)   -2610.84133 -2609.43130 -2610.60991     0.79180    -0.16456    -0.33468
  Local  ************************117508.41859   -22.26105  -650.15592   116.40849
  n-local  -804.16018  -795.85590  -781.32796    -9.47503    -0.71391    -4.67940
  augment   336.51959   331.73135   329.31817    -0.39214     0.23478     3.30549
  Kinetic 10548.63399 10470.66715 10431.21723    -8.01555     3.02147    49.26200
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -17.2772519    -26.0606402    -42.1426406      7.8831692      0.4427436      3.0006915
  in kB      -12.4437962    -18.7699582    -30.3528844      5.6777867      0.3188824      2.1612229
  external PRESSURE =     -20.5222129 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
 -----------------------------------------------------------------------------------------------
   0.520E+01 0.111E+02 0.733E+02   -.479E+01 -.103E+02 -.733E+02   -.439E+00 -.754E+00 -.430E-02   0.221E-03 -.126E-03 0.784E-03
   0.221E+01 0.779E+01 0.231E+03   -.237E+01 -.757E+01 -.231E+03   0.737E-01 -.273E+00 -.369E+00   0.347E-03 0.494E-04 0.840E-03
   0.396E+02 0.577E+02 -.455E+03   -.396E+02 -.587E+02 0.455E+03   -.447E-01 0.964E+00 -.937E-01   0.269E-03 0.177E-03 0.130E-02
   0.223E+01 -.917E+01 0.508E+03   -.258E+01 0.119E+02 -.509E+03   0.330E+00 -.270E+01 0.139E+01   0.853E-03 -.878E-03 0.570E-03
   0.200E+02 -.143E+01 -.758E+02   -.170E+02 0.235E+01 0.763E+02   -.309E+01 -.575E+00 -.129E+01   -.244E-03 -.245E-03 0.116E-02
   0.818E+01 0.274E+00 0.375E+03   -.796E+01 -.102E+00 -.375E+03   -.200E+00 -.158E+00 0.200E+00   0.460E-03 -.229E-03 0.802E-03
   -.103E+02 0.889E+01 -.213E+03   0.390E+01 -.624E+01 0.214E+03   0.647E+01 -.266E+01 -.958E+00   0.576E-03 0.459E-04 0.137E-02
   0.316E+00 -.105E-01 0.744E+02   -.376E+00 -.139E+00 -.743E+02   -.185E-01 -.411E-01 0.762E-01   0.331E-03 0.677E-04 0.972E-03
   -.339E+00 0.565E+01 0.228E+03   0.276E+00 -.528E+01 -.227E+03   0.589E-01 -.355E+00 -.296E+00   0.381E-03 -.610E-04 0.738E-03
   0.265E+02 -.607E+02 -.434E+03   -.282E+02 0.603E+02 0.434E+03   0.178E+01 0.381E+00 0.455E+00   0.492E-03 -.186E-03 0.175E-02
   0.305E+01 -.145E+02 0.509E+03   -.328E+01 0.171E+02 -.511E+03   0.242E+00 -.260E+01 0.154E+01   0.847E-03 -.477E-03 0.297E-03
   0.123E+02 0.282E+01 -.103E+03   -.118E+02 -.315E+01 0.102E+03   -.171E+00 0.220E+00 0.809E+00   -.107E-03 0.222E-03 0.118E-02
   0.664E+01 -.220E+01 0.374E+03   -.656E+01 0.217E+01 -.374E+03   -.809E-01 -.280E-01 0.268E+00   0.235E-03 0.238E-03 0.105E-02
   0.215E+01 0.149E+02 -.272E+03   -.142E+01 -.141E+02 0.272E+03   -.856E+00 -.689E+00 -.751E+00   0.378E-03 -.612E-04 0.111E-02
   -.430E+01 -.167E+01 0.803E+02   0.444E+01 0.120E+01 -.809E+02   -.675E-01 0.400E+00 0.273E+00   -.220E-03 -.594E-04 0.938E-03
   -.635E+01 0.639E+01 0.227E+03   0.640E+01 -.608E+01 -.227E+03   0.553E-01 -.315E+00 0.183E+00   -.334E-03 0.618E-04 0.123E-02
   -.410E+02 0.906E+02 -.490E+03   0.383E+02 -.864E+02 0.487E+03   0.266E+01 -.424E+01 0.245E+01   -.326E-03 0.434E-03 0.134E-02
   -.583E+01 -.435E+01 0.511E+03   0.540E+01 0.716E+01 -.512E+03   0.453E+00 -.280E+01 0.152E+01   -.343E-03 -.159E-03 -.943E-04
   0.307E+00 -.155E+02 -.668E+02   -.875E+00 0.168E+02 0.662E+02   0.418E+00 -.396E+00 0.353E+00   0.118E-03 -.108E-03 0.108E-02
   -.124E+01 0.656E+00 0.381E+03   0.129E+01 -.693E+00 -.380E+03   -.168E-01 0.479E-01 -.444E+00   -.635E-03 -.230E-03 0.833E-03
   -.899E+01 -.217E+02 -.228E+03   0.115E+02 0.217E+02 0.226E+03   -.267E+01 0.908E-01 0.151E+01   -.451E-03 -.481E-05 0.155E-02
   -.324E+01 -.850E+01 0.744E+02   0.309E+01 0.750E+01 -.741E+02   0.116E+00 0.905E+00 -.206E+00   -.336E-03 0.760E-04 0.116E-02
   0.177E-01 0.448E+01 0.232E+03   0.315E+00 -.427E+01 -.232E+03   -.297E+00 -.178E+00 0.193E+00   -.453E-03 -.986E-04 0.107E-02
   -.280E+02 -.706E+02 -.461E+03   0.243E+02 0.725E+02 0.466E+03   0.380E+01 -.181E+01 -.492E+01   -.791E-03 -.104E-02 0.210E-02
   -.657E+01 -.674E+01 0.512E+03   0.600E+01 0.954E+01 -.513E+03   0.579E+00 -.278E+01 0.154E+01   -.172E-03 -.259E-03 0.326E-04
   -.485E+01 0.238E+01 -.104E+03   0.397E+01 -.391E+01 0.102E+03   0.131E+01 0.864E+00 0.239E+01   0.867E-04 0.146E-03 0.982E-03
   -.264E+01 -.648E+01 0.385E+03   0.244E+01 0.608E+01 -.385E+03   0.207E+00 0.389E+00 -.215E+00   -.452E-03 0.253E-03 0.102E-02
   -.309E+02 0.180E+02 -.280E+03   0.273E+02 -.183E+02 0.279E+03   0.354E+01 0.194E+00 0.594E+00   -.365E-03 0.233E-04 0.129E-02
   -.239E+02 0.235E+02 -.547E+03   0.275E+02 -.232E+02 0.544E+03   -.359E+01 -.257E+00 0.280E+01   -.911E-03 0.260E-03 0.187E-02
   -.102E+02 0.643E+02 -.568E+03   0.750E+01 -.635E+02 0.565E+03   0.272E+01 -.838E+00 0.283E+01   0.609E-03 0.109E-02 0.189E-02
   0.246E+02 -.283E+02 -.547E+03   -.186E+02 0.266E+02 0.551E+03   -.630E+01 0.186E+01 -.377E+01   0.269E-02 -.827E-03 0.375E-02
   0.763E+02 -.480E+02 0.902E+03   -.961E+02 0.411E+02 -.928E+03   0.198E+02 0.689E+01 0.255E+02   0.251E-03 0.270E-03 -.195E-02
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 -----------------------------------------------------------------------------------------------
   -.106E+03 -.772E+02 0.576E+02   0.689E-12 -.398E-12 -.199E-12   0.106E+03 0.772E+02 -.577E+02   0.733E-02 -.486E-02 0.132E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.21358      1.26639      9.04507        -0.026503      0.107329     -0.004279
      3.60745      1.20693      7.19747        -0.085907     -0.053588      0.010925
      2.94267      0.86326     14.26098        -0.073415     -0.045295      0.023983
      0.94443      3.87244      3.50819        -0.027897     -0.009105      0.080045
      0.87618      3.72096     10.83849        -0.158101      0.346281     -0.796366
      3.39064      3.61268      5.35788         0.012486      0.014173      0.064464
      3.33612      3.37227     12.57286         0.099459     -0.012360     -0.297411
      1.22142      6.14950      8.95038        -0.078535     -0.190640      0.110143
      3.66488      6.08197      7.18600        -0.004179      0.009452      0.114616
      3.13355      5.77777     14.39132         0.070818      0.021978      0.113681
      1.07195      8.73013      3.43572         0.015922     -0.013020      0.085862
      0.82611      8.53496     10.86184         0.314847     -0.112645     -0.087440
      3.47007      8.49364      5.35472         0.002793     -0.054661      0.081322
      3.34047      8.19024     12.62651        -0.133328      0.066028     -0.113662
      6.05402      1.68671      9.06180         0.069214     -0.070145     -0.264469
      8.43817      0.96283      7.22206         0.104052      0.000833     -0.026934
      7.88256      1.22112     14.48040        -0.029211     -0.011350     -0.054631
      5.77992      3.59475      3.48153         0.020712      0.019764      0.054346
      5.81259      4.13731     10.80144        -0.150242      0.874228     -0.231156
      8.21829      3.38571      5.37797         0.031815      0.010222      0.099562
      8.13933      3.45051     12.56237        -0.140825      0.019789     -0.139337
      6.12592      6.61369      9.02469        -0.031367     -0.091436      0.075842
      8.50051      5.89070      7.14882         0.035446      0.033196      0.089663
      7.91572      6.43652     15.32471         0.050191      0.038732     -0.207830
      5.85112      8.47203      3.45956         0.001556      0.008333      0.070462
      5.71534      9.01134     10.85393         0.426755     -0.660465      0.458250
      8.31669      8.28469      5.30648         0.003718     -0.017271      0.113106
      8.15600      8.34474     12.78489        -0.095792     -0.048702     -0.137391
      9.38509      3.79064     15.25223        -0.012302      0.036316     -0.042796
      5.23370      2.22075     15.27549        -0.011159     -0.035480     -0.028761
      5.65248      4.99858     16.79002        -0.216054      0.181914      0.127719
      0.66226      0.16681      2.42295        -0.008865     -0.013797     -0.029567
      0.75887      0.29854     10.27441        -0.109996     -0.033185     -0.019197
      2.90234      2.36454      6.28998         0.001339      0.035457     -0.016141
      2.93994      1.80230     12.91581         0.049375      0.073152      0.055996
      1.46938      2.63659      2.52250         0.009954      0.008768     -0.037643
      1.48663      2.71351      9.72389        -0.044608     -0.145336     -0.060927
      4.03951      4.78911      6.27773         0.013671     -0.107292     -0.059998
      3.42874      4.26622     13.93782         0.010639     -0.041055      0.046370
      4.49760      3.02877      4.31449         0.055478     -0.023330     -0.043880
      4.33448      3.67200     11.26242        -0.499845     -0.702882      1.327522
      2.13493      4.26225      4.55615        -0.070464      0.018813     -0.047172
      1.90379      3.95871     12.03025         0.032428      0.014295      0.144465
      2.56977      0.70314      8.34894         0.045742     -0.007933     -0.026670
      1.46096      0.69730     14.92244        -0.042778      0.033094     -0.009961
      0.10127      1.42851      7.87645        -0.037333      0.015500     -0.029424
      8.73850      2.26232     15.43132        -0.023658      0.020262      0.068923
      0.45962      5.08884      2.57202         0.008531     -0.004279     -0.014591
      0.65559      5.15467     10.10537        -0.266124      0.143247     -0.365953
      2.96912      7.25033      6.28584        -0.020169      0.084031     -0.066585
      3.67330      6.70511     13.17013         0.011607     -0.028579     -0.064914
      1.58035      7.44972      2.50044         0.004819     -0.010397     -0.029043
      1.36834      7.60243      9.65692        -0.035072      0.127529      0.074655
      4.07443      9.68731      6.28742         0.019447     -0.059863     -0.035663
      3.64449      9.19733     13.86558         0.044806      0.014205      0.062537
      4.60886      7.90561      4.34981         0.054051      0.009057     -0.038284
      4.25067      8.49844     11.33230         0.290533      0.137947     -0.283176
      2.24022      9.12930      4.50392        -0.066116      0.023606     -0.048748
      1.78880      8.42618     12.17633         0.050379     -0.009433      0.045101
      2.66471      5.64461      8.39878         0.041927      0.025278     -0.058884
      0.24468      6.27738      7.66230         0.001622      0.051630     -0.061361
      8.98239      5.26707     15.91122        -0.182440      0.037409      0.053892
      5.40179      9.64412      2.45033         0.022498     -0.018261     -0.024008
      5.57307      0.80063     10.34514         0.068644     -0.070612      0.284020
      7.93010      1.91788      6.01076        -0.029029      0.059524     -0.023128
      7.61072      1.97331     13.04503        -0.014790      0.015041      0.053579
      6.30340      2.32626      2.53849        -0.011610     -0.003357     -0.026853
      6.38445      3.18246      9.61212         0.068105     -0.054271      0.211494
      8.53081      4.35370      6.64493        -0.016342     -0.110185     -0.089687
      8.96063      4.18796     13.73106         0.027724      0.045102      0.018036
      9.46665      3.22759      4.35691         0.089167     -0.017719     -0.077052
      9.18737      3.20005     11.41404         1.081937     -0.350528     -1.665525
      6.94432      3.96806      4.55966        -0.068045      0.018909     -0.049110
      6.85490      4.26409     12.05039        -0.024528     -0.012327      0.005932
      7.35881      0.96868      8.43178        -0.117057      0.029123      0.087395
      6.46506      1.07706     15.31228        -0.040146      0.066960     -0.030567
      4.91743      1.83061      7.91856         0.054480      0.015743      0.069859
      3.79907      1.49046     15.51409        -0.000885     -0.002562     -0.027978
      5.36508      4.78358      2.47861         0.011605      0.007479     -0.039244
      5.69316      5.66081     10.26478        -0.215339      0.045365     -0.319532
      8.01512      6.79763      5.89224        -0.022144      0.077842     -0.067364
      8.07970      7.00610     13.75966        -0.009100     -0.007458      0.064099
      6.34351      7.18914      2.52059         0.012037      0.006708     -0.025653
      6.28342      8.11344      9.62901        -0.032445      0.137595     -0.033988
      8.63301      9.22321      6.59846        -0.002444     -0.068623     -0.055885
      8.56007      9.54655     13.94563         0.086786      0.028374      0.029126
      9.56397      8.15141      4.28599         0.094622     -0.006571     -0.072801
      9.09184      8.09275     11.38789        -0.997333      0.352495      2.180222
      7.04670      8.88143      4.49138        -0.085613      0.049293     -0.072601
      6.71977      8.83759     12.16513         0.017237      0.004838      0.039081
      7.52852      6.07982      8.43060        -0.023380     -0.008057     -0.011073
      6.43931      5.77454     15.51996         0.022540     -0.020456      0.221984
      5.03364      6.65883      7.83177        -0.021624      0.021608     -0.069222
      3.99537      5.85982     15.80030         0.005714      0.060828      0.017535
      5.33235      3.44947     16.31114         0.117393     -0.014210     -0.004972
      5.24740      2.69088     13.68342         0.007588     -0.023252      0.099565
      8.16682      7.66037     16.39095         0.016251     -0.024932      0.062083
      1.16981      3.60549     15.76561         0.012007     -0.011602      0.014513
      1.65105      6.34843     14.73128        -0.232118      0.075756     -0.092903
      6.85056      4.76700     17.95428         0.063396      0.010490     -0.025657
      4.55832      5.63692     17.96131         0.374031     -0.187640     -0.463053
      0.96997      1.11061      2.51920        -0.000976     -0.002234      0.004254
      1.91101      2.92067      1.70578         0.006809     -0.012005      0.015707
      0.89969      5.98315      2.57297        -0.001074     -0.007247      0.008952
      2.01151      7.69841      1.66639         0.000569     -0.011615      0.032116
      5.73694      0.83651      2.53741         0.001387     -0.011580     -0.013702
      6.67964      2.59178      1.68331         0.000819     -0.005703      0.019870
      5.73957      5.70577      2.54378         0.005876     -0.005468      0.005681
      6.73312      7.44186      1.66745         0.007513     -0.015471      0.027331
      5.95040      2.23542     13.16705         0.022341      0.052549     -0.063283
      0.76902      0.14701     14.50670         0.021737      0.004035     -0.010453
      7.53497      8.39692     16.33378         0.048205      0.038530      0.041931
      1.44426      2.66529     15.79492         0.056603      0.011006      0.012056
      1.16900      5.96960     15.48683        -0.087848     -0.003390      0.066505
      7.71085      5.18230     17.79466         0.243430     -0.039121     -0.073372
      5.05177      5.88170     18.75286         0.185385     -0.090350      0.456420
      3.67527      6.25873     16.65102        -0.124413     -0.066714     -0.393887
 -----------------------------------------------------------------------------------
    total drift:                                0.066303      0.046713      0.033200


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -846.2252952590 eV

  energy  without entropy=     -846.3448658035  energy(sigma->0) =     -846.26515211
 


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




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



volume of typ            1:     8.0 %

volume of typ            2:     5.1 %

volume of typ            3:     0.1 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.618   0.980   0.516   2.115
    2        0.619   0.978   0.513   2.110
    3        0.630   0.984   0.501   2.116
    4        0.627   0.982   0.504   2.113
    5        0.625   0.999   0.533   2.156
    6        0.619   0.975   0.509   2.103
    7        0.605   0.926   0.472   2.004
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.630   0.994   0.510   2.133
   11        0.627   0.983   0.505   2.115
   12        0.620   0.982   0.516   2.118
   13        0.619   0.974   0.508   2.102
   14        0.626   0.994   0.523   2.142
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.619   0.948   0.473   2.039
   18        0.629   0.982   0.501   2.112
   19        0.622   0.986   0.518   2.126
   20        0.617   0.981   0.520   2.118
   21        0.636   1.032   0.558   2.226
   22        0.619   0.988   0.526   2.133
   23        0.621   0.988   0.524   2.133
   24        0.618   0.933   0.458   2.009
   25        0.629   0.983   0.501   2.112
   26        0.616   0.967   0.503   2.085
   27        0.617   0.981   0.519   2.116
   28        0.597   0.881   0.422   1.900
   29        0.624   0.960   0.478   2.061
   30        0.622   0.963   0.486   2.071
   31        0.597   0.885   0.428   1.911
   32        1.239   2.973   0.009   4.220
   33        1.232   2.999   0.005   4.236
   34        1.235   2.988   0.006   4.228
   35        1.237   2.974   0.006   4.217
   36        1.238   2.972   0.010   4.220
   37        1.234   3.000   0.006   4.240
   38        1.232   2.996   0.005   4.234
   39        1.237   3.007   0.006   4.250
   40        1.235   2.990   0.006   4.230
   41        1.234   2.976   0.005   4.216
   42        1.234   2.991   0.005   4.230
   43        1.237   3.009   0.006   4.253
   44        1.235   2.992   0.006   4.232
   45        1.239   2.971   0.010   4.219
   46        1.230   3.006   0.005   4.241
   47        1.236   2.963   0.006   4.205
   48        1.239   2.972   0.009   4.220
   49        1.232   3.000   0.005   4.237
   50        1.234   2.988   0.006   4.229
   51        1.237   2.994   0.006   4.237
   52        1.238   2.972   0.010   4.219
   53        1.233   3.003   0.005   4.241
   54        1.233   2.993   0.005   4.231
   55        1.241   2.987   0.007   4.235
   56        1.235   2.990   0.006   4.231
   57        1.233   3.004   0.005   4.242
   58        1.234   2.992   0.005   4.231
   59        1.233   2.993   0.005   4.232
   60        1.235   2.990   0.006   4.231
   61        1.233   3.002   0.005   4.240
   62        1.240   2.950   0.006   4.196
   63        1.239   2.972   0.009   4.220
   64        1.235   2.993   0.006   4.233
   65        1.233   2.998   0.006   4.237
   66        1.243   2.989   0.007   4.238
   67        1.238   2.973   0.010   4.221
   68        1.236   2.988   0.006   4.230
   69        1.233   3.002   0.005   4.240
   70        1.241   2.999   0.007   4.247
   71        1.230   3.005   0.005   4.240
   72        1.233   3.021   0.006   4.260
   73        1.233   2.995   0.005   4.233
   74        1.237   2.997   0.006   4.241
   75        1.231   3.006   0.005   4.242
   76        1.240   2.951   0.006   4.197
   77        1.231   3.005   0.005   4.241
   78        1.243   2.972   0.007   4.222
   79        1.238   2.974   0.009   4.221
   80        1.234   3.002   0.005   4.241
   81        1.235   2.995   0.006   4.235
   82        1.229   2.961   0.004   4.194
   83        1.238   2.972   0.010   4.220
   84        1.233   2.998   0.006   4.238
   85        1.232   3.000   0.005   4.237
   86        1.233   2.948   0.005   4.185
   87        1.229   3.008   0.004   4.242
   88        1.239   2.949   0.006   4.194
   89        1.233   2.993   0.005   4.232
   90        1.229   2.981   0.004   4.214
   91        1.231   3.009   0.005   4.245
   92        1.240   2.965   0.006   4.211
   93        1.230   3.008   0.005   4.243
   94        1.237   2.991   0.009   4.237
   95        1.227   2.995   0.004   4.227
   96        1.246   2.978   0.010   4.234
   97        1.245   2.952   0.011   4.208
   98        1.245   2.958   0.011   4.214
   99        1.243   2.967   0.011   4.221
  100        1.247   2.943   0.010   4.200
  101        1.249   2.939   0.011   4.199
  102        0.138   0.006   0.000   0.145
  103        0.153   0.006   0.000   0.159
  104        0.138   0.006   0.000   0.145
  105        0.153   0.006   0.000   0.159
  106        0.138   0.006   0.000   0.145
  107        0.153   0.006   0.000   0.159
  108        0.138   0.006   0.000   0.145
  109        0.153   0.006   0.000   0.159
  110        0.147   0.006   0.000   0.154
  111        0.148   0.006   0.000   0.154
  112        0.153   0.006   0.000   0.159
  113        0.148   0.006   0.000   0.154
  114        0.151   0.006   0.000   0.157
  115        0.154   0.006   0.000   0.161
  116        0.157   0.006   0.000   0.163
  117        0.141   0.006   0.000   0.147
--------------------------------------------------
tot         108.10  239.22   16.06  363.37
 

 total amount of memory used by VASP MPI-rank0   426126. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12060. 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):     1083.699
                            User time (sec):      865.130
                          System time (sec):      218.570
                         Elapsed time (sec):     1084.209
  
                   Maximum memory used (kb):      951996.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       338958
                          Major page faults:            0
                 Voluntary context switches:        25350