./iterations/neb0_image06_iter6_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 2025.06.30  21:12:30
 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  0.304  0.089  0.609-  55 1.62  45 1.63  35 1.64  78 1.65
   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 1.60  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  0.348  0.537-  39 1.63  43 1.64  35 1.65  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  0.595  0.616-  39 1.63  99 1.64  51 1.64  94 1.67
  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  59 1.63  88 1.63
  13  0.356  0.872  0.229-  58 1.62  56 1.63  54 1.63  50 1.63
  14  0.342  0.840  0.539-  51 1.61  57 1.61  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  0.813  0.121  0.617-  66 1.64  76 1.65  47 1.65  86 1.66
  18  0.593  0.369  0.149-  79 1.61  73 1.63  40 1.63  67 1.67
  19  0.597  0.425  0.461-  41 1.62  80 1.62  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  0.353  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  0.817  0.657  0.652-  97 1.63  92 1.63  82 1.65  62 1.68
  25  0.600  0.869  0.148-  63 1.61  56 1.63  89 1.63  83 1.66
  26  0.587  0.925  0.463-  84 1.62  64 1.62  57 1.62  90 1.66
  27  0.853  0.850  0.227-  87 1.62  89 1.62  81 1.63  85 1.63
  28  0.838  0.856  0.545-  90 1.64  82 1.65  88 1.68  86 1.71
  29  0.965  0.388  0.651-  98 1.62  70 1.63  62 1.67  47 1.68
  30  0.544  0.215  0.651-  95 1.60  78 1.62  96 1.64  76 1.67
  31  0.595  0.499  0.709-  92 1.61  95 1.63 100 1.65
  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  0.304  0.187  0.553-   3 1.64   7 1.65
  36  0.151  0.271  0.108- 103 0.97   4 1.67
  37  0.153  0.278  0.415-   1 1.62   5 1.62
  38  0.415  0.491  0.268-   9 1.62   6 1.63
  39  0.356  0.439  0.595-  10 1.63   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 1.60   7 1.64
  44  0.264  0.072  0.356-   1 1.63   2 1.63
  45  0.151  0.073  0.637- 111 0.98   3 1.63
  46  0.010  0.147  0.336-  16 1.62   1 1.62
  47  0.897  0.230  0.658-  17 1.65  29 1.68
  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  0.376  0.688  0.562-  14 1.61  10 1.64
  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  0.183  0.866  0.520-  12 1.63  14 1.63
  60  0.273  0.579  0.358-   8 1.63   9 1.63
  61  0.025  0.644  0.327-  23 1.62   8 1.62
  62  0.928  0.541  0.678-  29 1.67  24 1.68
  63  0.554  0.990  0.105- 106 1.00  25 1.61
  64  0.572  0.082  0.442-  26 1.62  15 1.63
  65  0.814  0.197  0.257-  16 1.62  20 1.62
  66  0.783  0.200  0.556-  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  0.919  0.429  0.586-  21 1.61  29 1.63
  71  0.972  0.331  0.186-  20 1.62   4 1.62
  72  0.943  0.328  0.487-  21 1.57   5 1.63
  73  0.713  0.407  0.195-  20 1.62  18 1.63
  74  0.703  0.436  0.515-  21 1.60  19 1.63
  75  0.755  0.099  0.360-  15 1.62  16 1.62
  76  0.668  0.097  0.651-  17 1.65  30 1.67
  77  0.505  0.188  0.338-  15 1.62   2 1.62
  78  0.394  0.150  0.663-  30 1.62   3 1.65
  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  0.831  0.718  0.586-  28 1.65  24 1.65
  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  0.886  0.978  0.594-  17 1.66  28 1.71
  87  0.981  0.837  0.183-  27 1.62  11 1.62
  88  0.933  0.831  0.486-  12 1.63  28 1.68
  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  0.672  0.574  0.656-  31 1.61  24 1.63
  93  0.517  0.683  0.334-  22 1.62   9 1.62
  94  0.403  0.611  0.678-  10 1.67
  95  0.568  0.336  0.696-  30 1.60  31 1.63
  96  0.543  0.272  0.585- 110 0.98  30 1.64
  97  0.830  0.780  0.699- 112 0.97  24 1.63
  98  0.121  0.366  0.673- 113 0.98  29 1.62
  99  0.164  0.647  0.625- 114 0.98  10 1.64
 100  0.704  0.472  0.761- 115 0.98  31 1.65
 101  0.454  0.627  0.775- 116 1.16
 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  0.614  0.229  0.561-  96 0.98
 111  0.082  0.016  0.619-  45 0.98
 112  0.769  0.858  0.695-  97 0.97
 113  0.148  0.269  0.674-  98 0.98
 114  0.116  0.614  0.659-  99 0.98
 115  0.791  0.516  0.769- 100 0.98
 116  0.522  0.586  0.812- 101 1.16
 117  0.359  0.691  0.723-
 
  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
     0.303764040  0.088765540  0.609100860
     0.096921040  0.397404880  0.149745330
     0.089916880  0.381858980  0.462636230
     0.347960300  0.370746880  0.228698520
     0.342431660  0.348274040  0.536800080
     0.125347140  0.631085870  0.382042970
     0.376103820  0.624155860  0.306731090
     0.321935890  0.594852070  0.615716820
     0.110007700  0.895919560  0.146652340
     0.084778990  0.875891090  0.463632970
     0.356111730  0.871650610  0.228563860
     0.342342080  0.840078710  0.538935220
     0.621287120  0.173096820  0.386798770
     0.865957960  0.098809740  0.308270210
     0.813314520  0.121385410  0.616579960
     0.593157620  0.368907190  0.148607390
     0.596510680  0.424586610  0.461054590
     0.843393330  0.347455170  0.229556220
     0.834946670  0.353215550  0.536039600
     0.628665820  0.678722650  0.385214770
     0.872355410  0.604526520  0.305144270
     0.817110370  0.657139380  0.651678570
     0.600464210  0.869432800  0.147669780
     0.586530870  0.924778820  0.463295060
     0.853490920  0.850206790  0.226504610
     0.837802430  0.855815760  0.544882560
     0.965003480  0.387522340  0.650711630
     0.544125760  0.215419880  0.651008790
     0.594751170  0.498621900  0.708586360
     0.067963660  0.017118220  0.103422470
     0.077878230  0.030636940  0.438558770
     0.297849850  0.242658180  0.268484810
     0.303770060  0.187471180  0.552536830
     0.150793550  0.270577460  0.107671660
     0.152563290  0.278471070  0.415059810
     0.414549870  0.491477590  0.267962230
     0.356148020  0.439062390  0.595090520
     0.461561620  0.310824300  0.184162140
     0.444820840  0.376834910  0.480731430
     0.219094880  0.437408230  0.194477140
     0.194677650  0.406425950  0.513956050
     0.263719420  0.072158670  0.356370560
     0.151418250  0.072655520  0.637255690
     0.010392970  0.146599630  0.336202620
     0.896508930  0.230400090  0.658010940
     0.047168040  0.522236800  0.109785680
     0.067279450  0.528992750  0.431343270
     0.304702730  0.744057370  0.268308350
     0.376293420  0.687996560  0.561702010
     0.162181720  0.764518770  0.106730200
     0.140424710  0.780191060  0.412201340
     0.418134260  0.994148900  0.268375910
     0.374101450  0.943823380  0.591728420
     0.472979340  0.811304180  0.185669740
     0.436220550  0.872142610  0.483714140
     0.229900540  0.936883940  0.192247800
     0.183419870  0.865794570  0.519628650
     0.273463250  0.579271410  0.358498040
     0.025109600  0.644209200  0.327061960
     0.927672470  0.541197120  0.678058480
     0.554352810  0.989716900  0.104591160
     0.571930130  0.082164120  0.441577700
     0.813818180  0.196820070  0.256566700
     0.782900580  0.200325430  0.555948780
     0.646879780  0.238729830  0.108354280
     0.655196980  0.326596900  0.410288960
     0.875465000  0.446794050  0.283635980
     0.918578610  0.428776840  0.586104000
     0.971504110  0.331227680  0.185972760
     0.942843530  0.328401110  0.487203130
     0.712653070  0.407217350  0.194626860
     0.702558740  0.436227390  0.514592210
     0.755190000  0.099409530  0.359906590
     0.667991200  0.097137550  0.651110040
     0.504645980  0.187864810  0.338000330
     0.394469110  0.149680820  0.662691980
     0.550585220  0.490909950  0.105798450
     0.584254040  0.580934560  0.438147600
     0.822542890  0.697598710  0.251507750
     0.830706250  0.718359980  0.586052320
     0.650995670  0.737777510  0.107590430
     0.644828700  0.832632490  0.411010140
     0.885953380  0.946521790  0.281652410
     0.886044500  0.978129070  0.593501980
     0.981491860  0.836529810  0.182945380
     0.933039520  0.830509240  0.486086910
     0.723159970  0.911446640  0.191712540
     0.690024230  0.907451500  0.519307480
     0.772605710  0.623934630  0.359856240
     0.671721400  0.574317840  0.656464450
     0.516571310  0.683355240  0.334295690
     0.402629250  0.610852110  0.678414180
     0.567662500  0.335907530  0.696200140
     0.542708910  0.271542980  0.584844800
     0.829692910  0.779960980  0.698810660
     0.120801410  0.365753150  0.672858370
     0.163990740  0.647479690  0.624797810
     0.703588360  0.472028440  0.761140800
     0.454123590  0.627123010  0.775391660
     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
     0.614353300  0.229454410  0.561070690
     0.081672200  0.015680840  0.618891700
     0.768512580  0.858225410  0.694957810
     0.147581690  0.268858770  0.674157480
     0.115656580  0.614177860  0.658528530
     0.791153660  0.516213970  0.769407550
     0.521850690  0.585716770  0.812209690
     0.359485210  0.691192520  0.723062540

  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
   0.30376404  0.08876554  0.60910086
   0.09692104  0.39740488  0.14974533
   0.08991688  0.38185898  0.46263623
   0.34796030  0.37074688  0.22869852
   0.34243166  0.34827404  0.53680008
   0.12534714  0.63108587  0.38204297
   0.37610382  0.62415586  0.30673109
   0.32193589  0.59485207  0.61571682
   0.11000770  0.89591956  0.14665234
   0.08477899  0.87589109  0.46363297
   0.35611173  0.87165061  0.22856386
   0.34234208  0.84007871  0.53893522
   0.62128712  0.17309682  0.38679877
   0.86595796  0.09880974  0.30827021
   0.81331452  0.12138541  0.61657996
   0.59315762  0.36890719  0.14860739
   0.59651068  0.42458661  0.46105459
   0.84339333  0.34745517  0.22955622
   0.83494667  0.35321555  0.53603960
   0.62866582  0.67872265  0.38521477
   0.87235541  0.60452652  0.30514427
   0.81711037  0.65713938  0.65167857
   0.60046421  0.86943280  0.14766978
   0.58653087  0.92477882  0.46329506
   0.85349092  0.85020679  0.22650461
   0.83780243  0.85581576  0.54488256
   0.96500348  0.38752234  0.65071163
   0.54412576  0.21541988  0.65100879
   0.59475117  0.49862190  0.70858636
   0.06796366  0.01711822  0.10342247
   0.07787823  0.03063694  0.43855877
   0.29784985  0.24265818  0.26848481
   0.30377006  0.18747118  0.55253683
   0.15079355  0.27057746  0.10767166
   0.15256329  0.27847107  0.41505981
   0.41454987  0.49147759  0.26796223
   0.35614802  0.43906239  0.59509052
   0.46156162  0.31082430  0.18416214
   0.44482084  0.37683491  0.48073143
   0.21909488  0.43740823  0.19447714
   0.19467765  0.40642595  0.51395605
   0.26371942  0.07215867  0.35637056
   0.15141825  0.07265552  0.63725569
   0.01039297  0.14659963  0.33620262
   0.89650893  0.23040009  0.65801094
   0.04716804  0.52223680  0.10978568
   0.06727945  0.52899275  0.43134327
   0.30470273  0.74405737  0.26830835
   0.37629342  0.68799656  0.56170201
   0.16218172  0.76451877  0.10673020
   0.14042471  0.78019106  0.41220134
   0.41813426  0.99414890  0.26837591
   0.37410145  0.94382338  0.59172842
   0.47297934  0.81130418  0.18566974
   0.43622055  0.87214261  0.48371414
   0.22990054  0.93688394  0.19224780
   0.18341987  0.86579457  0.51962865
   0.27346325  0.57927141  0.35849804
   0.02510960  0.64420920  0.32706196
   0.92767247  0.54119712  0.67805848
   0.55435281  0.98971690  0.10459116
   0.57193013  0.08216412  0.44157770
   0.81381818  0.19682007  0.25656670
   0.78290058  0.20032543  0.55594878
   0.64687978  0.23872983  0.10835428
   0.65519698  0.32659690  0.41028896
   0.87546500  0.44679405  0.28363598
   0.91857861  0.42877684  0.58610400
   0.97150411  0.33122768  0.18597276
   0.94284353  0.32840111  0.48720313
   0.71265307  0.40721735  0.19462686
   0.70255874  0.43622739  0.51459221
   0.75519000  0.09940953  0.35990659
   0.66799120  0.09713755  0.65111004
   0.50464598  0.18786481  0.33800033
   0.39446911  0.14968082  0.66269198
   0.55058522  0.49090995  0.10579845
   0.58425404  0.58093456  0.43814760
   0.82254289  0.69759871  0.25150775
   0.83070625  0.71835998  0.58605232
   0.65099567  0.73777751  0.10759043
   0.64482870  0.83263249  0.41101014
   0.88595338  0.94652179  0.28165241
   0.88604450  0.97812907  0.59350198
   0.98149186  0.83652981  0.18294538
   0.93303952  0.83050924  0.48608691
   0.72315997  0.91144664  0.19171254
   0.69002423  0.90745150  0.51930748
   0.77260571  0.62393463  0.35985624
   0.67172140  0.57431784  0.65646445
   0.51657131  0.68335524  0.33429569
   0.40262925  0.61085211  0.67841418
   0.56766250  0.33590753  0.69620014
   0.54270891  0.27154298  0.58484480
   0.82969291  0.77996098  0.69881066
   0.12080141  0.36575315  0.67285837
   0.16399074  0.64747969  0.62479781
   0.70358836  0.47202844  0.76114080
   0.45412359  0.62712301  0.77539166
   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
   0.61435330  0.22945441  0.56107069
   0.08167220  0.01568084  0.61889170
   0.76851258  0.85822541  0.69495781
   0.14758169  0.26885877  0.67415748
   0.11565658  0.61417786  0.65852853
   0.79115366  0.51621397  0.76940755
   0.52185069  0.58571677  0.81220969
   0.35948521  0.69119252  0.72306254
 
 position of ions in cartesian coordinates  (Angst):
   1.21357544  1.26638557  9.04507208
   3.60745426  1.20693109  7.19746544
   2.95997401  0.86495983 14.26982004
   0.94442963  3.87244032  3.50818567
   0.87617885  3.72095610 10.83849355
   3.39063651  3.61267624  5.35787574
   3.33676367  3.39369369 12.57598050
   1.22142264  6.14950266  8.95038045
   3.66487598  6.08197443  7.18599782
   3.13704633  5.79642892 14.42481663
   1.07195023  8.73012689  3.43572409
   0.82611361  8.53496307 10.86184486
   3.47006665  8.49364247  5.35472097
   3.33589078  8.18599578 12.62600187
   6.05402051  1.68671081  9.06179781
   8.43817147  0.96283373  7.22205583
   7.92519694  1.18281828 14.44503800
   5.77991766  3.59474971  3.48152638
   5.81259095  4.13730780 10.80143940
   8.21829449  3.38571436  5.37796966
   8.13598754  3.44184535 12.55816422
   6.12592092  6.61369069  9.02468836
   8.50051027  5.89069986  7.14882231
   7.96218492  6.40337640 15.26731700
   5.85111541  8.47203142  3.45956035
   5.71534449  9.01134075 10.85392841
   8.31668864  8.28468703  5.30647752
   8.16381497  8.33934263 12.76533425
   9.40330271  3.77614169 15.24466384
   5.30213553  2.09912025 15.25162561
   5.79544572  4.85873135 16.60053449
   0.66225965  0.16680541  2.42294853
   0.75887039  0.29853615 10.27441452
   2.90234425  2.36453896  6.28997621
   2.96003267  1.82677917 12.94465604
   1.46938061  2.63659336  2.52249720
   1.48662552  2.71351122  9.72388841
   4.03950659  4.78911491  6.27773338
   3.47042027  4.27836443 13.94159027
   4.49760412  3.02877144  4.31449168
   4.33447661  3.67199995 11.26242211
   2.13493062  4.26224576  4.55614820
   1.89700132  3.96034451 12.04079787
   2.56976642  0.70313717  8.34893544
   1.47546788  0.70797864 14.92942238
   0.10127243  1.42851371  7.87644740
   8.73586990  2.24509220 15.41566974
   0.45962048  5.08884249  2.57202378
   0.65559249  5.15467463 10.10537210
   2.96912091  7.25033311  6.28584217
   3.66672350  6.70405864 13.15937495
   1.58035058  7.44971554  2.50044097
   1.36834331  7.60243135  9.65692109
   4.07443403  9.68730501  6.28742494
   3.64536424  9.19691704 13.86282407
   4.60886204  7.90560755  4.34981125
   4.25067263  8.49843668 11.33230008
   2.24022443  9.12929691  4.50391994
   1.78730191  8.43657934 12.17369373
   2.66471342  5.64460599  8.39877736
   0.24467598  6.27738059  7.66230294
   9.03953740  5.27359792 15.88533709
   5.40179117  9.64411818  2.45032823
   5.57307020  0.80063348 10.34514105
   7.93010477  1.91787774  6.01076255
   7.62883378  1.95203509 13.02459011
   6.30340358  2.32625986  2.53848940
   6.38444904  3.18246470  9.61211846
   8.53081111  4.35370420  6.64493298
   8.95092392  4.17813874 13.73105696
   9.46664693  3.22758851  4.35691031
   9.18736907  3.20004550 11.41403902
   6.94431956  3.96805617  4.55965580
   6.84595718  4.25073928 12.05570163
   7.35881302  0.96867827  8.43177642
   6.50912001  0.94653937 15.25399766
   4.91743192  1.83061483  7.91856357
   3.84383324  1.45853781 15.52533565
   5.36507857  4.78358364  2.47861223
   5.69315833  5.66081225 10.26478177
   8.01512113  6.79762506  5.89224308
   8.09466753  6.99992952 13.72984622
   6.34351013  7.18914015  2.52059417
   6.28341720  8.11343742  9.62901404
   8.63301324  9.22321121  6.59846253
   8.63390114  9.53120266 13.90437447
   9.56397076  8.15141416  4.28598582
   9.09183566  8.09274780 11.38788858
   7.04670216  8.88142772  4.49138004
   6.72381690  8.84249780 12.16616946
   7.52851727  6.07981869  8.43059684
   6.54546827  5.59633681 15.37943907
   5.03363615  6.65883213  7.83177245
   3.92334825  5.95233843 15.89367032
   5.53148505  3.27319046 16.31035410
   5.28832929  2.64600169 13.70155682
   8.08479322  7.60018938 16.37151252
   1.17712760  3.56401573 15.76351058
   1.59797825  6.30924929 14.63756316
   6.85599013  4.59959617 17.83176310
   4.42512558  6.11088729 18.16562769
   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
   5.98645515  2.23587720 13.14458458
   0.79584005  0.15279912 14.49919670
   7.48863250  8.36282303 16.28124919
   1.43808321  2.61984589 15.79394571
   1.12699473  5.98474560 15.42779567
   7.70925443  5.03015411 18.02543387
   5.08508012  5.70741164 19.02818871
   3.50293892  6.73520110 16.93967781
 


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


 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   426131. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12065. 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) : 0.4224938E+04  (-0.2384543E+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  =     46024.48399787
  -Hartree energ DENC   =    -76155.18835759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1715.60896498
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02483567
  eigenvalues    EBANDS =     -1916.05115924
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4224.93819809 eV

  energy without entropy =     4224.91336242  energy(sigma->0) =     4224.92991953


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




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



 eigenvalue-minimisations  :  3369
 total energy-change (2. order) :-0.4648463E+04  (-0.4550778E+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  =     46024.48399787
  -Hartree energ DENC   =    -76155.18835759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1715.60896498
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01786481
  eigenvalues    EBANDS =     -6564.50763618
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -423.52524971 eV

  energy without entropy =     -423.54311452  energy(sigma->0) =     -423.53120464


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5145904E+03  (-0.5121984E+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  =     46024.48399787
  -Hartree energ DENC   =    -76155.18835759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1715.60896498
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01244794
  eigenvalues    EBANDS =     -7079.09263945
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -938.11566984 eV

  energy without entropy =     -938.12811779  energy(sigma->0) =     -938.11981916


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




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



 eigenvalue-minimisations  :  3201
 total energy-change (2. order) :-0.1241911E+02  (-0.1237371E+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  =     46024.48399787
  -Hartree energ DENC   =    -76155.18835759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1715.60896498
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01234318
  eigenvalues    EBANDS =     -7091.51163981
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -950.53477497 eV

  energy without entropy =     -950.54711815  energy(sigma->0) =     -950.53888936


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.3980087E+00  (-0.3975074E+00)
 number of electron     560.0000279 magnetization 
 augmentation part       51.8207349 magnetization 

 Broyden mixing:
  rms(total) = 0.81129E+01    rms(broyden)= 0.81074E+01
  rms(prec ) = 0.84265E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46024.48399787
  -Hartree energ DENC   =    -76155.18835759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1715.60896498
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01232338
  eigenvalues    EBANDS =     -7091.90962872
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -950.93278367 eV

  energy without entropy =     -950.94510705  energy(sigma->0) =     -950.93689147


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




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



 eigenvalue-minimisations  :  3039
 total energy-change (2. order) : 0.1079827E+03  (-0.4720641E+02)
 number of electron     560.0000241 magnetization 
 augmentation part       42.0770706 magnetization 

 Broyden mixing:
  rms(total) = 0.37622E+01    rms(broyden)= 0.37599E+01
  rms(prec ) = 0.37955E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1252
  1.1252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46024.48399787
  -Hartree energ DENC   =    -77463.64210619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1798.33670349
  PAW double counting   =     45797.44050499   -45400.70980679
  entropy T*S    EENTRO =         0.01159592
  eigenvalues    EBANDS =     -5735.58814886
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -842.95008857 eV

  energy without entropy =     -842.96168450  energy(sigma->0) =     -842.95395388


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




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



 eigenvalue-minimisations  :  3471
 total energy-change (2. order) : 0.5285730E+00  (-0.1466888E+01)
 number of electron     560.0000239 magnetization 
 augmentation part       41.4947266 magnetization 

 Broyden mixing:
  rms(total) = 0.14670E+01    rms(broyden)= 0.14667E+01
  rms(prec ) = 0.14956E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2671
  1.2352  1.2989

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46024.48399787
  -Hartree energ DENC   =    -77664.86890791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1808.66849688
  PAW double counting   =     65096.93136903   -64699.71128641
  entropy T*S    EENTRO =         0.01160454
  eigenvalues    EBANDS =     -5544.65396053
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -842.42151553 eV

  energy without entropy =     -842.43312007  energy(sigma->0) =     -842.42538371


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




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



 eigenvalue-minimisations  :  3210
 total energy-change (2. order) : 0.3444050E+00  (-0.1116041E+00)
 number of electron     560.0000239 magnetization 
 augmentation part       41.6343671 magnetization 

 Broyden mixing:
  rms(total) = 0.61570E+00    rms(broyden)= 0.61566E+00
  rms(prec ) = 0.63400E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4619
  1.0561  1.0561  2.2734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46024.48399787
  -Hartree energ DENC   =    -77766.84075894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1812.86848104
  PAW double counting   =     75142.57810705   -74745.49022161
  entropy T*S    EENTRO =         0.01159582
  eigenvalues    EBANDS =     -5446.40548277
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -842.07711056 eV

  energy without entropy =     -842.08870638  energy(sigma->0) =     -842.08097583


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




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



 eigenvalue-minimisations  :  3246
 total energy-change (2. order) : 0.4104393E-01  (-0.5001488E-01)
 number of electron     560.0000239 magnetization 
 augmentation part       41.6269084 magnetization 

 Broyden mixing:
  rms(total) = 0.13984E+00    rms(broyden)= 0.13972E+00
  rms(prec ) = 0.15395E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3769
  2.5311  1.1169  1.1169  0.7429

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46024.48399787
  -Hartree energ DENC   =    -77872.80593901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1817.53014340
  PAW double counting   =     81872.89102592   -81476.17546819
  entropy T*S    EENTRO =         0.01159599
  eigenvalues    EBANDS =     -5344.68859359
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -842.03606663 eV

  energy without entropy =     -842.04766262  energy(sigma->0) =     -842.03993196


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




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



 eigenvalue-minimisations  :  3273
 total energy-change (2. order) : 0.2017994E-01  (-0.1104835E-01)
 number of electron     560.0000239 magnetization 
 augmentation part       41.5698141 magnetization 

 Broyden mixing:
  rms(total) = 0.69693E-01    rms(broyden)= 0.69657E-01
  rms(prec ) = 0.79053E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3879
  2.5514  1.6375  1.0122  1.0122  0.7260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46024.48399787
  -Hartree energ DENC   =    -77908.61789867
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1818.91243160
  PAW double counting   =     82840.65844522   -82444.02759743
  entropy T*S    EENTRO =         0.01159583
  eigenvalues    EBANDS =     -5310.15403209
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -842.01588668 eV

  energy without entropy =     -842.02748251  energy(sigma->0) =     -842.01975196


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




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



 eigenvalue-minimisations  :  3138
 total energy-change (2. order) : 0.2183474E-02  (-0.1853885E-02)
 number of electron     560.0000239 magnetization 
 augmentation part       41.5653940 magnetization 

 Broyden mixing:
  rms(total) = 0.32965E-01    rms(broyden)= 0.32952E-01
  rms(prec ) = 0.43253E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4170
  2.5774  2.0754  1.0466  1.0466  0.9790  0.7768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46024.48399787
  -Hartree energ DENC   =    -77928.69575616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.19447760
  PAW double counting   =     82380.98478657   -81984.25853958
  entropy T*S    EENTRO =         0.01159583
  eigenvalues    EBANDS =     -5290.45143633
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -842.01370321 eV

  energy without entropy =     -842.02529904  energy(sigma->0) =     -842.01756849


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




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



 eigenvalue-minimisations  :  3210
 total energy-change (2. order) : 0.2695282E-02  (-0.6407851E-03)
 number of electron     560.0000239 magnetization 
 augmentation part       41.5682572 magnetization 

 Broyden mixing:
  rms(total) = 0.14125E-01    rms(broyden)= 0.14114E-01
  rms(prec ) = 0.24568E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4509
  2.7415  2.5283  1.1315  1.1315  0.7999  0.9118  0.9118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46024.48399787
  -Hartree energ DENC   =    -77944.59909917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.32261384
  PAW double counting   =     82123.82708411   -81727.03938564
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5274.73498577
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -842.01100793 eV

  energy without entropy =     -842.02260377  energy(sigma->0) =     -842.01487321


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




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



 eigenvalue-minimisations  :  3048
 total energy-change (2. order) :-0.3930608E-03  (-0.3878028E-03)
 number of electron     560.0000239 magnetization 
 augmentation part       41.5704980 magnetization 

 Broyden mixing:
  rms(total) = 0.11672E-01    rms(broyden)= 0.11665E-01
  rms(prec ) = 0.17904E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4434
  2.8630  2.5616  1.1269  1.1269  1.1357  1.1357  0.7986  0.7986

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46024.48399787
  -Hartree energ DENC   =    -77959.26986181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.40470038
  PAW double counting   =     81965.77303218   -81568.94437088
  entropy T*S    EENTRO =         0.01159583
  eigenvalues    EBANDS =     -5260.18766556
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -842.01140099 eV

  energy without entropy =     -842.02299682  energy(sigma->0) =     -842.01526627


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




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



 eigenvalue-minimisations  :  3075
 total energy-change (2. order) :-0.2555287E-02  (-0.1775062E-03)
 number of electron     560.0000239 magnetization 
 augmentation part       41.5690916 magnetization 

 Broyden mixing:
  rms(total) = 0.89487E-02    rms(broyden)= 0.89443E-02
  rms(prec ) = 0.13144E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4439
  3.0935  2.5432  1.7045  1.0666  1.0666  1.0226  0.8218  0.8383  0.8383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46024.48399787
  -Hartree energ DENC   =    -77968.48395050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.45143689
  PAW double counting   =     81992.71392421   -81595.88608523
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5251.02204634
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -842.01395628 eV

  energy without entropy =     -842.02555211  energy(sigma->0) =     -842.01782155


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




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



 eigenvalue-minimisations  :  3048
 total energy-change (2. order) :-0.3942705E-02  (-0.7812263E-04)
 number of electron     560.0000239 magnetization 
 augmentation part       41.5691179 magnetization 

 Broyden mixing:
  rms(total) = 0.38386E-02    rms(broyden)= 0.38344E-02
  rms(prec ) = 0.67453E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6466
  4.6345  2.6559  2.4892  1.0500  1.0500  1.0737  1.0737  0.7976  0.8206  0.8206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46024.48399787
  -Hartree energ DENC   =    -77978.11801664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.48348668
  PAW double counting   =     82051.41468982   -81654.58545776
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5241.42536577
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -842.01789898 eV

  energy without entropy =     -842.02949482  energy(sigma->0) =     -842.02176426


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




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



 eigenvalue-minimisations  :  3039
 total energy-change (2. order) :-0.3420028E-02  (-0.7540562E-04)
 number of electron     560.0000239 magnetization 
 augmentation part       41.5684777 magnetization 

 Broyden mixing:
  rms(total) = 0.35245E-02    rms(broyden)= 0.35218E-02
  rms(prec ) = 0.44252E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7208
  5.4861  2.6294  2.4814  1.5412  1.0703  1.0703  1.0342  1.0342  0.8231  0.8231
  0.9352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46024.48399787
  -Hartree energ DENC   =    -77985.48927233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.50350627
  PAW double counting   =     82091.87249933   -81695.04740853
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5234.07340844
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -842.02131901 eV

  energy without entropy =     -842.03291485  energy(sigma->0) =     -842.02518429


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.1808437E-02  (-0.3754514E-04)
 number of electron     560.0000239 magnetization 
 augmentation part       41.5676246 magnetization 

 Broyden mixing:
  rms(total) = 0.25447E-02    rms(broyden)= 0.25419E-02
  rms(prec ) = 0.30057E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6844
  5.5317  2.6981  2.4788  1.8623  1.0340  1.0340  0.8462  0.8462  1.0018  1.0018
  0.9390  0.9390

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46024.48399787
  -Hartree energ DENC   =    -77987.50426401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.50437548
  PAW double counting   =     82076.64613143   -81679.82237575
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5232.05975929
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -842.02312745 eV

  energy without entropy =     -842.03472328  energy(sigma->0) =     -842.02699272


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




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



 eigenvalue-minimisations  :  2778
 total energy-change (2. order) :-0.6281351E-03  (-0.4736503E-05)
 number of electron     560.0000239 magnetization 
 augmentation part       41.5679370 magnetization 

 Broyden mixing:
  rms(total) = 0.14361E-02    rms(broyden)= 0.14355E-02
  rms(prec ) = 0.17657E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7829
  6.5538  2.9855  2.4494  2.4494  1.0172  1.0172  1.0680  1.0680  1.0419  1.0419
  0.8381  0.8239  0.8239

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46024.48399787
  -Hartree energ DENC   =    -77988.03662861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.49937339
  PAW double counting   =     82076.26122268   -81679.43732562
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5231.52316210
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -842.02375558 eV

  energy without entropy =     -842.03535142  energy(sigma->0) =     -842.02762086


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




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



 eigenvalue-minimisations  :  2778
 total energy-change (2. order) :-0.4950659E-03  (-0.4603631E-05)
 number of electron     560.0000239 magnetization 
 augmentation part       41.5681863 magnetization 

 Broyden mixing:
  rms(total) = 0.71327E-03    rms(broyden)= 0.71191E-03
  rms(prec ) = 0.89167E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7993
  7.0763  3.2799  2.5940  2.3957  1.0154  1.0154  1.0398  1.0398  1.0794  1.0794
  0.9946  0.8931  0.8434  0.8434

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46024.48399787
  -Hartree energ DENC   =    -77988.58768275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.49571410
  PAW double counting   =     82074.63228465   -81677.80825432
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5230.96907702
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -842.02425065 eV

  energy without entropy =     -842.03584648  energy(sigma->0) =     -842.02811593


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




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



 eigenvalue-minimisations  :  2022
 total energy-change (2. order) :-0.1373293E-03  (-0.1248750E-05)
 number of electron     560.0000239 magnetization 
 augmentation part       41.5681899 magnetization 

 Broyden mixing:
  rms(total) = 0.57564E-03    rms(broyden)= 0.57546E-03
  rms(prec ) = 0.68540E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8100
  7.4719  3.5494  2.6049  2.3514  1.6273  1.0521  1.0521  1.0966  1.0966  1.0367
  1.0367  0.8245  0.8245  0.8243  0.7010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46024.48399787
  -Hartree energ DENC   =    -77988.71794321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.49579204
  PAW double counting   =     82075.60401152   -81678.77968188
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5230.83933113
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -842.02438798 eV

  energy without entropy =     -842.03598381  energy(sigma->0) =     -842.02825326


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




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



 eigenvalue-minimisations  :  2022
 total energy-change (2. order) :-0.8308518E-04  (-0.6032510E-06)
 number of electron     560.0000239 magnetization 
 augmentation part       41.5682383 magnetization 

 Broyden mixing:
  rms(total) = 0.31235E-03    rms(broyden)= 0.31216E-03
  rms(prec ) = 0.38719E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8228
  7.6597  3.7671  2.6281  2.3673  2.1441  0.9730  0.9730  1.0660  1.0660  1.0954
  1.0954  0.9002  0.9002  0.8317  0.8317  0.8667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46024.48399787
  -Hartree energ DENC   =    -77988.73904987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.49571430
  PAW double counting   =     82075.73587114   -81678.91117759
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5230.81859375
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -842.02447106 eV

  energy without entropy =     -842.03606690  energy(sigma->0) =     -842.02833634


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




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



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.3476338E-04  (-0.2259083E-06)
 number of electron     560.0000239 magnetization 
 augmentation part       41.5681861 magnetization 

 Broyden mixing:
  rms(total) = 0.19814E-03    rms(broyden)= 0.19807E-03
  rms(prec ) = 0.24186E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8666
  7.9153  4.2211  2.8109  2.5106  2.1653  1.0568  1.0568  1.3296  1.1051  1.1051
  1.1376  1.1376  0.9059  0.8387  0.8387  0.7989  0.7989

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46024.48399787
  -Hartree energ DENC   =    -77988.76879116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.49705119
  PAW double counting   =     82075.40476819   -81678.58008044
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5230.79021830
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -842.02450582 eV

  energy without entropy =     -842.03610166  energy(sigma->0) =     -842.02837110


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




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



 eigenvalue-minimisations  :  2031
 total energy-change (2. order) :-0.1569715E-04  (-0.2522905E-06)
 number of electron     560.0000239 magnetization 
 augmentation part       41.5681421 magnetization 

 Broyden mixing:
  rms(total) = 0.13879E-03    rms(broyden)= 0.13863E-03
  rms(prec ) = 0.15509E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8828
  7.9634  4.7870  2.9410  2.5831  2.2645  1.5702  1.0222  1.0222  1.1184  1.1184
  1.1407  1.1407  0.9643  0.9643  0.8267  0.8267  0.8186  0.8186

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46024.48399787
  -Hartree energ DENC   =    -77988.78053234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.49764622
  PAW double counting   =     82075.00033416   -81678.17561504
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5230.77911922
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -842.02452152 eV

  energy without entropy =     -842.03611736  energy(sigma->0) =     -842.02838680


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




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



 eigenvalue-minimisations  :  2013
 total energy-change (2. order) :-0.2163404E-05  (-0.1005629E-06)
 number of electron     560.0000239 magnetization 
 augmentation part       41.5681421 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46024.48399787
  -Hartree energ DENC   =    -77988.78008929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.49746004
  PAW double counting   =     82075.06407538   -81678.23922987
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5230.77950464
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -842.02452368 eV

  energy without entropy =     -842.03611952  energy(sigma->0) =     -842.02838896


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




 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 -90.2631       2 -90.2807       3 -90.1775       4 -89.9826       5 -90.0351
       6 -90.2269       7 -90.3423       8 -90.1609       9 -90.2286      10 -89.8581
      11 -89.9578      12 -90.3599      13 -90.2151      14 -90.1637      15 -90.4072
      16 -90.2607      17 -91.0803      18 -89.9952      19 -90.3341      20 -90.1976
      21 -90.3750      22 -90.2025      23 -90.1601      24 -90.6677      25 -89.9760
      26 -90.5043      27 -90.1931      28 -91.1759      29 -90.7177      30 -90.4786
      31 -90.9559      32 -75.4818      33 -76.2459      34 -76.1450      35 -75.9842
      36 -76.4950      37 -76.0738      38 -76.1399      39 -75.8170      40 -76.0781
      41 -76.2047      42 -76.0868      43 -75.7176      44 -76.1625      45 -76.2633
      46 -76.1655      47 -76.6098      48 -75.5096      49 -75.9656      50 -76.0998
      51 -75.9909      52 -76.4704      53 -76.1729      54 -76.1532      55 -76.1546
      56 -76.0672      57 -76.2310      58 -76.0679      59 -76.2680      60 -76.0995
      61 -76.0577      62 -76.4335      63 -75.5092      64 -76.4398      65 -76.1274
      66 -76.8341      67 -76.5432      68 -76.3728      69 -76.1114      70 -76.5114
      71 -76.0889      72 -76.3034      73 -76.0718      74 -76.4752      75 -76.2364
      76 -76.6506      77 -76.2582      78 -76.2744      79 -75.5352      80 -76.0615
      81 -76.0879      82 -76.5373      83 -76.5319      84 -76.1858      85 -76.1519
      86 -76.8708      87 -76.0672      88 -76.4782      89 -76.0553      90 -76.4021
      91 -76.1522      92 -76.4280      93 -76.1637      94 -75.8456      95 -76.5874
      96 -76.3561      97 -76.2650      98 -76.2561      99 -75.8117     100 -75.8518
     101 -74.2324     102 -38.9695     103 -40.7111     104 -39.0077     105 -40.6757
     106 -38.9796     107 -40.7514     108 -39.0107     109 -40.7400     110 -40.3476
     111 -40.2731     112 -40.4990     113 -40.1157     114 -39.9219     115 -40.1337
     116 -37.3138     117 -38.2168
 
 
 
 E-fermi :  -0.6020     XC(G=0):  -6.1575     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.3444      2.00000
      2     -21.8284      2.00000
      3     -21.7621      2.00000
      4     -21.6562      2.00000
      5     -21.6188      2.00000
      6     -21.5267      2.00000
      7     -21.5021      2.00000
      8     -21.4480      2.00000
      9     -21.4126      2.00000
     10     -21.4055      2.00000
     11     -21.3971      2.00000
     12     -21.3488      2.00000
     13     -21.3018      2.00000
     14     -21.1435      2.00000
     15     -21.1096      2.00000
     16     -21.0503      2.00000
     17     -21.0327      2.00000
     18     -20.9787      2.00000
     19     -20.9743      2.00000
     20     -20.9412      2.00000
     21     -20.8838      2.00000
     22     -20.8369      2.00000
     23     -20.8274      2.00000
     24     -20.8102      2.00000
     25     -20.6636      2.00000
     26     -20.6114      2.00000
     27     -20.5638      2.00000
     28     -20.4998      2.00000
     29     -20.4825      2.00000
     30     -20.4383      2.00000
     31     -20.4112      2.00000
     32     -20.3626      2.00000
     33     -20.3603      2.00000
     34     -20.3127      2.00000
     35     -20.2609      2.00000
     36     -20.2215      2.00000
     37     -20.1909      2.00000
     38     -20.1760      2.00000
     39     -20.1524      2.00000
     40     -20.1121      2.00000
     41     -20.0849      2.00000
     42     -20.0572      2.00000
     43     -20.0206      2.00000
     44     -19.9916      2.00000
     45     -19.9472      2.00000
     46     -19.9315      2.00000
     47     -19.9197      2.00000
     48     -19.9120      2.00000
     49     -19.8824      2.00000
     50     -19.8758      2.00000
     51     -19.8621      2.00000
     52     -19.8438      2.00000
     53     -19.8311      2.00000
     54     -19.8137      2.00000
     55     -19.8101      2.00000
     56     -19.8007      2.00000
     57     -19.7847      2.00000
     58     -19.7520      2.00000
     59     -19.7291      2.00000
     60     -19.7212      2.00000
     61     -19.6992      2.00000
     62     -19.6983      2.00000
     63     -19.6874      2.00000
     64     -19.6769      2.00000
     65     -19.6327      2.00000
     66     -19.6142      2.00000
     67     -19.5866      2.00000
     68     -19.5113      2.00000
     69     -18.9967      2.00000
     70     -16.7503      2.00000
     71     -11.6742      2.00000
     72     -11.2429      2.00000
     73     -11.1563      2.00000
     74     -10.9308      2.00000
     75     -10.9114      2.00000
     76     -10.8658      2.00000
     77     -10.8060      2.00000
     78     -10.7793      2.00000
     79     -10.7655      2.00000
     80     -10.5797      2.00000
     81     -10.4464      2.00000
     82     -10.0326      2.00000
     83     -10.0114      2.00000
     84     -10.0027      2.00000
     85      -9.9278      2.00000
     86      -9.8980      2.00000
     87      -9.8936      2.00000
     88      -9.8361      2.00000
     89      -9.7552      2.00000
     90      -9.6663      2.00000
     91      -9.6255      2.00000
     92      -9.3760      2.00000
     93      -9.0715      2.00000
     94      -8.9911      2.00000
     95      -8.9667      2.00000
     96      -8.8774      2.00000
     97      -8.8477      2.00000
     98      -8.7788      2.00000
     99      -8.7664      2.00000
    100      -8.7126      2.00000
    101      -8.6375      2.00000
    102      -8.6022      2.00000
    103      -8.5158      2.00000
    104      -8.4363      2.00000
    105      -8.3696      2.00000
    106      -8.2766      2.00000
    107      -8.1939      2.00000
    108      -8.1566      2.00000
    109      -8.1203      2.00000
    110      -8.0917      2.00000
    111      -8.0666      2.00000
    112      -8.0469      2.00000
    113      -8.0284      2.00000
    114      -7.9672      2.00000
    115      -7.9560      2.00000
    116      -7.9282      2.00000
    117      -7.9129      2.00000
    118      -7.9051      2.00000
    119      -7.8713      2.00000
    120      -7.8485      2.00000
    121      -7.8236      2.00000
    122      -7.7722      2.00000
    123      -7.7487      2.00000
    124      -7.7239      2.00000
    125      -7.6812      2.00000
    126      -7.6633      2.00000
    127      -7.6251      2.00000
    128      -7.5760      2.00000
    129      -7.5708      2.00000
    130      -7.5400      2.00000
    131      -7.4895      2.00000
    132      -7.4699      2.00000
    133      -7.4379      2.00000
    134      -7.3704      2.00000
    135      -7.3334      2.00000
    136      -7.2885      2.00000
    137      -7.1311      2.00000
    138      -7.0502      2.00000
    139      -7.0263      2.00000
    140      -6.8378      2.00000
    141      -6.5121      2.00000
    142      -6.2313      2.00000
    143      -5.9670      2.00000
    144      -5.8280      2.00000
    145      -5.7842      2.00000
    146      -5.7630      2.00000
    147      -5.7034      2.00000
    148      -5.6733      2.00000
    149      -5.6348      2.00000
    150      -5.5850      2.00000
    151      -5.5649      2.00000
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    160      -5.3503      2.00000
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    200      -4.3563      2.00000
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    268      -2.8135      2.00000
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    271      -2.7095      2.00000
    272      -2.6673      2.00000
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    275      -2.5540      2.00000
    276      -2.5275      2.00000
    277      -2.4556      2.00000
    278      -2.4471      2.00000
    279      -1.4583      2.00000
    280      -0.7703      1.99984
    281       2.1350     -0.00000
    282       2.9681     -0.00000
    283       3.1131     -0.00000
    284       3.3581     -0.00000
    285       3.7079     -0.00000
    286       4.3971     -0.00000
    287       4.4015     -0.00000
    288       4.4231     -0.00000
    289       4.4969     -0.00000
    290       4.6127     -0.00000
    291       4.6768     -0.00000
    292       4.8660      0.00000
    293       5.0012      0.00000
    294       5.1221      0.00000
    295       5.2107      0.00000
    296       5.2356      0.00000
    297       5.3125      0.00000
    298       5.3333      0.00000
    299       5.4025      0.00000
    300       5.4458      0.00000
    301       5.4705      0.00000
    302       5.5491      0.00000
    303       5.6938      0.00000
    304       5.7681      0.00000
    305       5.7784      0.00000
    306       5.8539      0.00000
    307       5.9007      0.00000
    308       5.9793      0.00000
    309       6.0392      0.00000
    310       6.1033      0.00000
    311       6.1605      0.00000
    312       6.1964      0.00000
    313       6.2299      0.00000
    314       6.2749      0.00000
    315       6.2982      0.00000
    316       6.3306      0.00000
    317       6.3480      0.00000
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    319       6.4219      0.00000
    320       6.4376      0.00000
    321       6.4601      0.00000
    322       6.5370      0.00000
    323       6.5494      0.00000
    324       6.5935      0.00000
    325       6.6307      0.00000
    326       6.6453      0.00000
    327       6.6835      0.00000
    328       6.7019      0.00000
    329       6.7428      0.00000
    330       6.7795      0.00000
    331       6.7926      0.00000
    332       6.8256      0.00000
    333       6.8516      0.00000
    334       6.8706      0.00000
    335       6.9296      0.00000
    336       6.9426      0.00000
    337       6.9472      0.00000
    338       6.9961      0.00000
    339       7.0352      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.3277      2.00000
      2     -21.8413      2.00000
      3     -21.7524      2.00000
      4     -21.6611      2.00000
      5     -21.6149      2.00000
      6     -21.5498      2.00000
      7     -21.5328      2.00000
      8     -21.4500      2.00000
      9     -21.3918      2.00000
     10     -21.3381      2.00000
     11     -21.3187      2.00000
     12     -21.3020      2.00000
     13     -21.2886      2.00000
     14     -21.2796      2.00000
     15     -21.2290      2.00000
     16     -21.1866      2.00000
     17     -21.1622      2.00000
     18     -20.9943      2.00000
     19     -20.8876      2.00000
     20     -20.8501      2.00000
     21     -20.8344      2.00000
     22     -20.8107      2.00000
     23     -20.7769      2.00000
     24     -20.6881      2.00000
     25     -20.6467      2.00000
     26     -20.6120      2.00000
     27     -20.5793      2.00000
     28     -20.5630      2.00000
     29     -20.5139      2.00000
     30     -20.4351      2.00000
     31     -20.4015      2.00000
     32     -20.3534      2.00000
     33     -20.2858      2.00000
     34     -20.2691      2.00000
     35     -20.2610      2.00000
     36     -20.2265      2.00000
     37     -20.2256      2.00000
     38     -20.1923      2.00000
     39     -20.1351      2.00000
     40     -20.1114      2.00000
     41     -20.0496      2.00000
     42     -20.0256      2.00000
     43     -20.0052      2.00000
     44     -19.9695      2.00000
     45     -19.9593      2.00000
     46     -19.9427      2.00000
     47     -19.9355      2.00000
     48     -19.9290      2.00000
     49     -19.8927      2.00000
     50     -19.8833      2.00000
     51     -19.8629      2.00000
     52     -19.8556      2.00000
     53     -19.8441      2.00000
     54     -19.8290      2.00000
     55     -19.8107      2.00000
     56     -19.7934      2.00000
     57     -19.7775      2.00000
     58     -19.7675      2.00000
     59     -19.7533      2.00000
     60     -19.7424      2.00000
     61     -19.7263      2.00000
     62     -19.7002      2.00000
     63     -19.6956      2.00000
     64     -19.6814      2.00000
     65     -19.6326      2.00000
     66     -19.6043      2.00000
     67     -19.5854      2.00000
     68     -19.5114      2.00000
     69     -19.0007      2.00000
     70     -16.7503      2.00000
     71     -11.4564      2.00000
     72     -11.3392      2.00000
     73     -11.1734      2.00000
     74     -11.0602      2.00000
     75     -10.9501      2.00000
     76     -10.8416      2.00000
     77     -10.6680      2.00000
     78     -10.6010      2.00000
     79     -10.5941      2.00000
     80     -10.5188      2.00000
     81     -10.5037      2.00000
     82     -10.4445      2.00000
     83     -10.4077      2.00000
     84     -10.2996      2.00000
     85      -9.9814      2.00000
     86      -9.9090      2.00000
     87      -9.8521      2.00000
     88      -9.7132      2.00000
     89      -9.4309      2.00000
     90      -9.2469      2.00000
     91      -9.2204      2.00000
     92      -9.1945      2.00000
     93      -9.1785      2.00000
     94      -9.1457      2.00000
     95      -9.0973      2.00000
     96      -9.0794      2.00000
     97      -9.0213      2.00000
     98      -8.8753      2.00000
     99      -8.7898      2.00000
    100      -8.7569      2.00000
    101      -8.6621      2.00000
    102      -8.5623      2.00000
    103      -8.4860      2.00000
    104      -8.4204      2.00000
    105      -8.4022      2.00000
    106      -8.2904      2.00000
    107      -8.2001      2.00000
    108      -8.1643      2.00000
    109      -8.1029      2.00000
    110      -8.0656      2.00000
    111      -8.0532      2.00000
    112      -8.0365      2.00000
    113      -8.0073      2.00000
    114      -7.9680      2.00000
    115      -7.9283      2.00000
    116      -7.9142      2.00000
    117      -7.8993      2.00000
    118      -7.8892      2.00000
    119      -7.8684      2.00000
    120      -7.8265      2.00000
    121      -7.7907      2.00000
    122      -7.7313      2.00000
    123      -7.7278      2.00000
    124      -7.7224      2.00000
    125      -7.6710      2.00000
    126      -7.6629      2.00000
    127      -7.6383      2.00000
    128      -7.6343      2.00000
    129      -7.5648      2.00000
    130      -7.5466      2.00000
    131      -7.5035      2.00000
    132      -7.4662      2.00000
    133      -7.4463      2.00000
    134      -7.4128      2.00000
    135      -7.3858      2.00000
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    138      -7.0471      2.00000
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    140      -6.8247      2.00000
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    143      -5.9486      2.00000
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    146      -5.7504      2.00000
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    148      -5.7038      2.00000
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    150      -5.5955      2.00000
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    159      -5.3174      2.00000
    160      -5.3083      2.00000
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    180      -4.8052      2.00000
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    184      -4.7095      2.00000
    185      -4.6986      2.00000
    186      -4.6680      2.00000
    187      -4.6513      2.00000
    188      -4.6167      2.00000
    189      -4.5873      2.00000
    190      -4.5672      2.00000
    191      -4.5532      2.00000
    192      -4.5304      2.00000
    193      -4.5255      2.00000
    194      -4.4907      2.00000
    195      -4.4510      2.00000
    196      -4.4235      2.00000
    197      -4.4089      2.00000
    198      -4.3934      2.00000
    199      -4.3792      2.00000
    200      -4.3340      2.00000
    201      -4.3144      2.00000
    202      -4.3045      2.00000
    203      -4.2660      2.00000
    204      -4.2358      2.00000
    205      -4.2212      2.00000
    206      -4.2052      2.00000
    207      -4.1728      2.00000
    208      -4.1662      2.00000
    209      -4.1414      2.00000
    210      -4.1108      2.00000
    211      -4.0973      2.00000
    212      -4.0827      2.00000
    213      -4.0660      2.00000
    214      -4.0355      2.00000
    215      -4.0013      2.00000
    216      -3.9738      2.00000
    217      -3.9525      2.00000
    218      -3.9059      2.00000
    219      -3.8985      2.00000
    220      -3.8790      2.00000
    221      -3.8523      2.00000
    222      -3.8486      2.00000
    223      -3.8256      2.00000
    224      -3.8147      2.00000
    225      -3.7786      2.00000
    226      -3.7732      2.00000
    227      -3.7346      2.00000
    228      -3.7299      2.00000
    229      -3.6943      2.00000
    230      -3.6828      2.00000
    231      -3.6760      2.00000
    232      -3.6462      2.00000
    233      -3.6183      2.00000
    234      -3.5926      2.00000
    235      -3.5607      2.00000
    236      -3.5480      2.00000
    237      -3.5357      2.00000
    238      -3.5090      2.00000
    239      -3.4854      2.00000
    240      -3.4414      2.00000
    241      -3.4045      2.00000
    242      -3.3728      2.00000
    243      -3.3410      2.00000
    244      -3.3379      2.00000
    245      -3.3081      2.00000
    246      -3.3006      2.00000
    247      -3.2894      2.00000
    248      -3.2751      2.00000
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    250      -3.2253      2.00000
    251      -3.1738      2.00000
    252      -3.1334      2.00000
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    256      -3.0996      2.00000
    257      -3.0771      2.00000
    258      -3.0620      2.00000
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    260      -3.0188      2.00000
    261      -2.9949      2.00000
    262      -2.9829      2.00000
    263      -2.9644      2.00000
    264      -2.9415      2.00000
    265      -2.9137      2.00000
    266      -2.8697      2.00000
    267      -2.8621      2.00000
    268      -2.8585      2.00000
    269      -2.7995      2.00000
    270      -2.7491      2.00000
    271      -2.7041      2.00000
    272      -2.6634      2.00000
    273      -2.6353      2.00000
    274      -2.6096      2.00000
    275      -2.5613      2.00000
    276      -2.5480      2.00000
    277      -2.4981      2.00000
    278      -2.4519      2.00000
    279      -1.4513      2.00000
    280      -0.7703      1.99984
    281       2.3003     -0.00000
    282       2.9399     -0.00000
    283       3.4138     -0.00000
    284       3.5715     -0.00000
    285       3.6217     -0.00000
    286       3.9484     -0.00000
    287       4.1085     -0.00000
    288       4.3851     -0.00000
    289       4.5432     -0.00000
    290       4.6852     -0.00000
    291       4.7108     -0.00000
    292       4.7568      0.00000
    293       4.8222      0.00000
    294       4.9727      0.00000
    295       5.0196      0.00000
    296       5.1714      0.00000
    297       5.2230      0.00000
    298       5.4751      0.00000
    299       5.5452      0.00000
    300       5.5799      0.00000
    301       5.6178      0.00000
    302       5.6861      0.00000
    303       5.7138      0.00000
    304       5.7392      0.00000
    305       5.7887      0.00000
    306       5.9145      0.00000
    307       5.9328      0.00000
    308       5.9753      0.00000
    309       6.0307      0.00000
    310       6.1238      0.00000
    311       6.1371      0.00000
    312       6.1449      0.00000
    313       6.2362      0.00000
    314       6.2869      0.00000
    315       6.3093      0.00000
    316       6.3545      0.00000
    317       6.3863      0.00000
    318       6.4101      0.00000
    319       6.4471      0.00000
    320       6.4847      0.00000
    321       6.5207      0.00000
    322       6.5621      0.00000
    323       6.5937      0.00000
    324       6.6196      0.00000
    325       6.6534      0.00000
    326       6.6859      0.00000
    327       6.7326      0.00000
    328       6.7556      0.00000
    329       6.7724      0.00000
    330       6.7827      0.00000
    331       6.8258      0.00000
    332       6.8442      0.00000
    333       6.8570      0.00000
    334       6.8918      0.00000
    335       6.9165      0.00000
    336       6.9430      0.00000
    337       6.9588      0.00000
    338       6.9784      0.00000
    339       7.0227      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.3309      2.00000
      2     -21.8110      2.00000
      3     -21.7431      2.00000
      4     -21.6764      2.00000
      5     -21.6622      2.00000
      6     -21.5502      2.00000
      7     -21.5278      2.00000
      8     -21.4261      2.00000
      9     -21.3630      2.00000
     10     -21.3424      2.00000
     11     -21.3200      2.00000
     12     -21.2800      2.00000
     13     -21.2674      2.00000
     14     -21.2519      2.00000
     15     -21.2495      2.00000
     16     -21.2328      2.00000
     17     -21.1860      2.00000
     18     -20.9967      2.00000
     19     -20.9534      2.00000
     20     -20.9157      2.00000
     21     -20.8480      2.00000
     22     -20.7508      2.00000
     23     -20.7100      2.00000
     24     -20.6569      2.00000
     25     -20.6309      2.00000
     26     -20.6177      2.00000
     27     -20.5657      2.00000
     28     -20.5407      2.00000
     29     -20.5345      2.00000
     30     -20.4778      2.00000
     31     -20.4257      2.00000
     32     -20.3544      2.00000
     33     -20.3202      2.00000
     34     -20.2622      2.00000
     35     -20.2516      2.00000
     36     -20.2424      2.00000
     37     -20.2044      2.00000
     38     -20.1732      2.00000
     39     -20.1295      2.00000
     40     -20.0968      2.00000
     41     -20.0545      2.00000
     42     -20.0282      2.00000
     43     -20.0105      2.00000
     44     -19.9789      2.00000
     45     -19.9568      2.00000
     46     -19.9394      2.00000
     47     -19.9131      2.00000
     48     -19.8904      2.00000
     49     -19.8863      2.00000
     50     -19.8731      2.00000
     51     -19.8631      2.00000
     52     -19.8472      2.00000
     53     -19.8362      2.00000
     54     -19.8290      2.00000
     55     -19.8137      2.00000
     56     -19.7889      2.00000
     57     -19.7860      2.00000
     58     -19.7756      2.00000
     59     -19.7475      2.00000
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    304       5.8388      0.00000
    305       5.8443      0.00000
    306       5.9332      0.00000
    307       6.0293      0.00000
    308       6.1013      0.00000
    309       6.1364      0.00000
    310       6.1922      0.00000
    311       6.2519      0.00000
    312       6.3221      0.00000
    313       6.3309      0.00000
    314       6.3718      0.00000
    315       6.3957      0.00000
    316       6.4302      0.00000
    317       6.4617      0.00000
    318       6.5139      0.00000
    319       6.5408      0.00000
    320       6.5613      0.00000
    321       6.5901      0.00000
    322       6.5952      0.00000
    323       6.6291      0.00000
    324       6.6701      0.00000
    325       6.7072      0.00000
    326       6.7250      0.00000
    327       6.7516      0.00000
    328       6.7841      0.00000
    329       6.8110      0.00000
    330       6.8283      0.00000
    331       6.8572      0.00000
    332       6.8756      0.00000
    333       6.8941      0.00000
    334       6.9031      0.00000
    335       6.9454      0.00000
    336       6.9817      0.00000
    337       6.9921      0.00000
    338       7.0168      0.00000
    339       7.0735      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
 19.205  26.799  -0.002  -0.001  -0.001  -0.003  -0.001  -0.002
 26.799  37.402  -0.003  -0.001  -0.001  -0.005  -0.002  -0.003
 -0.002  -0.003   4.282  -0.000   0.000   7.987  -0.000   0.000
 -0.001  -0.001  -0.000   4.282  -0.000  -0.000   7.986  -0.000
 -0.001  -0.001   0.000  -0.000   4.282   0.000  -0.000   7.987
 -0.003  -0.005   7.987  -0.000   0.000  14.905  -0.001   0.000
 -0.001  -0.002  -0.000   7.986  -0.000  -0.001  14.904  -0.001
 -0.002  -0.003   0.000  -0.000   7.987   0.000  -0.001  14.905
 total augmentation occupancy for first ion, spin component:           1
 13.356  -7.078   0.201   0.013   0.074  -0.082  -0.007  -0.033
 -7.078   3.881  -0.119  -0.008  -0.042   0.047   0.004   0.019
  0.201  -0.119   5.980   0.059  -0.118  -1.968  -0.016   0.046
  0.013  -0.008   0.059   6.440   0.021  -0.016  -2.147  -0.009
  0.074  -0.042  -0.118   0.021   5.975   0.046  -0.009  -1.965
 -0.082   0.047  -1.968  -0.016   0.046   0.668   0.005  -0.017
 -0.007   0.004  -0.016  -2.147  -0.009   0.005   0.736   0.003
 -0.033   0.019   0.046  -0.009  -1.965  -0.017   0.003   0.666


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   483.59719   483.59719   483.59719
  Ewald   57543.09296 57657.21775-69176.01517    17.54577   309.50033  -135.17997
  Hartree 67589.85684 67336.83292-56937.87211    31.51164   353.37848   -80.49263
  E(xc)   -2608.48874 -2606.84722 -2608.34389     0.66182    -0.15806    -0.21426
  Local  ************************118209.51606   -29.46426  -677.90816   182.59021
  n-local  -799.70991  -789.57410  -774.80064    -9.67107    -3.29688    -0.89481
  augment   335.86301   330.33887   328.82474     0.40354     1.05086     2.23179
  Kinetic 10537.82569 10451.79563 10428.25904     3.62646    16.27900    32.16622
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -23.5116970    -30.0513360    -46.8347747     14.6139088     -1.1544241      0.2065380
  in kB      -16.9341031    -21.6442234    -33.7323548     10.5255456     -0.8314643      0.1487573
  external PRESSURE =     -24.1035604 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
 -----------------------------------------------------------------------------------------------
   0.444E+01 0.107E+02 0.739E+02   -.400E+01 -.990E+01 -.737E+02   -.443E+00 -.719E+00 -.739E-01   -.845E-04 -.133E-03 -.117E-04
   0.226E+01 0.769E+01 0.232E+03   -.241E+01 -.748E+01 -.231E+03   0.767E-01 -.269E+00 -.344E+00   0.404E-05 -.459E-04 0.216E-03
   0.407E+02 0.539E+02 -.457E+03   -.407E+02 -.551E+02 0.457E+03   -.736E-01 0.120E+01 0.120E+00   -.681E-04 -.100E-03 0.355E-03
   0.226E+01 -.918E+01 0.508E+03   -.259E+01 0.118E+02 -.510E+03   0.319E+00 -.270E+01 0.144E+01   0.212E-04 -.247E-03 -.516E-04
   0.168E+02 -.108E+01 -.755E+02   -.141E+02 0.211E+01 0.761E+02   -.283E+01 -.598E+00 -.119E+01   -.190E-03 -.765E-04 -.131E-03
   0.814E+01 0.271E+00 0.375E+03   -.796E+01 -.979E-01 -.376E+03   -.190E+00 -.157E+00 0.263E+00   -.435E-04 -.106E-03 0.242E-03
   -.109E+02 0.477E+01 -.218E+03   0.466E+01 -.228E+01 0.219E+03   0.622E+01 -.255E+01 -.123E+01   0.432E-04 -.190E-03 0.407E-04
   -.244E+00 0.302E+00 0.751E+02   0.145E+00 -.460E+00 -.749E+02   0.521E-02 -.374E-01 0.342E-02   -.646E-04 0.101E-03 0.275E-04
   -.387E+00 0.573E+01 0.228E+03   0.278E+00 -.537E+01 -.228E+03   0.836E-01 -.352E+00 -.276E+00   0.289E-04 0.423E-04 0.212E-03
   0.112E+02 -.543E+02 -.456E+03   -.130E+02 0.548E+02 0.456E+03   0.199E+01 -.339E+00 -.113E+00   0.110E-03 0.144E-03 0.625E-03
   0.305E+01 -.145E+02 0.510E+03   -.329E+01 0.171E+02 -.511E+03   0.244E+00 -.262E+01 0.159E+01   0.728E-05 0.174E-05 -.162E-03
   0.110E+02 0.332E+01 -.101E+03   -.102E+02 -.362E+01 0.100E+03   -.406E+00 0.175E+00 0.585E+00   -.215E-03 0.907E-04 -.586E-04
   0.662E+01 -.217E+01 0.374E+03   -.655E+01 0.217E+01 -.374E+03   -.716E-01 -.336E-01 0.346E+00   -.377E-04 0.835E-04 0.226E-03
   0.169E+01 0.150E+02 -.273E+03   -.786E+00 -.149E+02 0.274E+03   -.953E+00 0.128E-01 -.108E+01   0.110E-04 0.183E-03 0.265E-04
   -.362E+01 -.189E+01 0.814E+02   0.368E+01 0.143E+01 -.817E+02   -.388E-01 0.408E+00 0.212E+00   0.902E-04 -.122E-03 0.336E-04
   -.643E+01 0.630E+01 0.227E+03   0.643E+01 -.601E+01 -.228E+03   0.784E-01 -.316E+00 0.210E+00   0.185E-05 -.304E-04 0.272E-03
   -.470E+02 0.876E+02 -.487E+03   0.439E+02 -.839E+02 0.485E+03   0.302E+01 -.360E+01 0.239E+01   0.170E-04 -.160E-03 0.248E-03
   -.579E+01 -.438E+01 0.511E+03   0.540E+01 0.717E+01 -.513E+03   0.443E+00 -.279E+01 0.155E+01   0.267E-04 -.270E-03 0.420E-04
   0.194E+01 -.168E+02 -.660E+02   -.257E+01 0.179E+02 0.657E+02   0.385E+00 -.328E+00 0.165E+00   0.156E-03 -.462E-04 -.169E-03
   -.125E+01 0.689E+00 0.381E+03   0.129E+01 -.672E+00 -.381E+03   -.126E-01 0.270E-01 -.359E+00   0.103E-03 -.101E-03 0.268E-03
   -.831E+01 -.225E+02 -.226E+03   0.112E+02 0.224E+02 0.224E+03   -.291E+01 0.137E+00 0.149E+01   0.108E-04 -.192E-03 0.942E-04
   -.277E+01 -.822E+01 0.749E+02   0.258E+01 0.726E+01 -.745E+02   0.125E+00 0.898E+00 -.247E+00   0.813E-04 0.146E-03 0.476E-04
   0.574E-01 0.457E+01 0.233E+03   0.306E+00 -.435E+01 -.233E+03   -.305E+00 -.193E+00 0.219E+00   -.104E-04 0.220E-04 0.266E-03
   -.244E+02 -.780E+02 -.469E+03   0.216E+02 0.798E+02 0.473E+03   0.295E+01 -.190E+01 -.426E+01   0.687E-04 0.207E-03 0.458E-03
   -.654E+01 -.675E+01 0.512E+03   0.601E+01 0.953E+01 -.514E+03   0.567E+00 -.279E+01 0.156E+01   0.349E-04 0.762E-05 -.260E-04
   -.362E+01 0.343E+01 -.103E+03   0.250E+01 -.494E+01 0.102E+03   0.145E+01 0.845E+00 0.242E+01   0.197E-03 0.598E-04 -.487E-04
   -.264E+01 -.642E+01 0.385E+03   0.243E+01 0.606E+01 -.385E+03   0.211E+00 0.373E+00 -.102E+00   0.106E-03 0.130E-03 0.252E-03
   -.233E+02 0.193E+02 -.280E+03   0.206E+02 -.194E+02 0.279E+03   0.272E+01 0.187E+00 0.101E+01   -.240E-04 0.172E-03 0.116E-03
   -.285E+02 0.254E+02 -.550E+03   0.326E+02 -.249E+02 0.547E+03   -.417E+01 -.447E+00 0.263E+01   -.164E-03 -.674E-04 0.489E-03
   0.211E+01 0.673E+02 -.567E+03   -.465E+01 -.658E+02 0.564E+03   0.248E+01 -.184E+01 0.269E+01   0.191E-03 -.233E-03 0.453E-03
   0.921E+02 -.558E+02 -.577E+03   -.798E+02 0.521E+02 0.576E+03   -.139E+02 0.509E+01 0.305E+01   0.487E-04 0.306E-04 0.491E-03
   0.763E+02 -.481E+02 0.903E+03   -.961E+02 0.411E+02 -.929E+03   0.198E+02 0.690E+01 0.256E+02   0.525E-05 0.828E-04 -.173E-03
   0.515E+02 -.261E+02 -.114E+03   -.618E+02 0.382E+02 0.127E+03   0.102E+02 -.121E+02 -.130E+02   -.227E-03 -.985E-04 -.537E-04
   0.108E+03 0.534E+01 0.458E+03   -.132E+03 -.706E+01 -.458E+03   0.240E+02 0.174E+01 -.326E+00   -.297E-04 -.994E-04 0.272E-03
   0.798E+02 0.960E+02 -.345E+03   -.876E+02 -.106E+03 0.326E+03   0.789E+01 0.105E+02 0.188E+02   -.849E-05 -.285E-03 0.369E-03
   -.381E+02 0.794E+02 0.863E+03   0.315E+02 -.108E+03 -.849E+03   0.656E+01 0.291E+02 -.145E+02   -.841E-04 -.380E-03 -.310E-05
   -.629E+02 -.289E+02 0.701E+02   0.813E+02 0.384E+02 -.790E+02   -.184E+02 -.971E+01 0.884E+01   -.174E-03 -.190E-03 -.163E-03
   -.858E+02 0.658E+01 0.448E+03   0.107E+03 -.915E+01 -.448E+03   -.211E+02 0.249E+01 -.136E+00   -.451E-04 -.746E-04 0.366E-03
   0.108E+02 -.291E+02 -.638E+03   -.195E+01 0.163E+02 0.655E+03   -.876E+01 0.131E+02 -.170E+02   0.162E-04 -.744E-04 0.457E-03
   0.168E+02 0.974E+02 0.709E+03   -.205E+02 -.120E+03 -.713E+03   0.369E+01 0.230E+02 0.430E+01   -.842E-04 -.147E-03 0.435E-03
   0.619E+02 -.711E+01 -.958E+02   -.759E+02 0.402E+01 0.802E+02   0.136E+02 0.241E+01 0.170E+02   0.195E-03 -.148E-03 -.161E-03
   0.167E+02 -.937E+02 0.641E+03   -.185E+02 0.115E+03 -.637E+03   0.174E+01 -.212E+02 -.450E+01   -.113E-03 -.155E-03 0.342E-03
   0.452E+02 -.804E+02 -.326E+03   -.506E+02 0.969E+02 0.342E+03   0.544E+01 -.165E+02 -.163E+02   -.174E-03 -.186E-03 -.405E-04
   -.216E+02 0.973E+02 0.160E+03   0.285E+02 -.119E+03 -.151E+03   -.678E+01 0.217E+02 -.907E+01   -.270E-04 -.813E-04 -.761E-05
   0.766E+02 0.876E+02 -.862E+03   -.798E+02 -.714E+02 0.893E+03   0.318E+01 -.162E+02 -.306E+02   -.510E-04 -.123E-03 0.507E-03
   -.256E+02 -.456E+02 0.304E+03   0.321E+02 0.587E+02 -.314E+03   -.655E+01 -.131E+02 0.106E+02   -.687E-04 -.126E-03 0.104E-03
   -.644E+02 0.116E+03 -.937E+03   0.685E+02 -.123E+03 0.959E+03   -.413E+01 0.711E+01 -.222E+02   -.778E-04 -.822E-04 0.510E-03
   0.895E+02 -.469E+02 0.892E+03   -.116E+03 0.425E+02 -.913E+03   0.262E+02 0.446E+01 0.204E+02   0.160E-03 -.417E-04 0.296E-03
   0.726E+02 -.446E+02 -.681E+02   -.880E+02 0.538E+02 0.774E+02   0.152E+02 -.902E+01 -.971E+01   -.198E-03 0.786E-04 -.150E-03
   0.103E+03 -.235E+00 0.456E+03   -.127E+03 -.123E+01 -.455E+03   0.241E+02 0.152E+01 -.509E+00   -.179E-04 0.145E-03 0.299E-03
   -.763E+02 0.106E+01 -.431E+03   0.938E+02 -.154E+02 0.418E+03   -.175E+02 0.142E+02 0.133E+02   0.685E-04 0.369E-03 0.306E-03
   -.461E+02 0.852E+02 0.861E+03   0.403E+02 -.114E+03 -.845E+03   0.583E+01 0.288E+02 -.159E+02   -.663E-04 0.270E-03 0.306E-04
   -.515E+02 -.408E+02 0.604E+02   0.660E+02 0.514E+02 -.713E+02   -.146E+02 -.105E+02 0.109E+02   -.170E-03 0.219E-03 -.602E-04
   -.893E+02 0.382E+01 0.447E+03   0.111E+03 -.555E+01 -.447E+03   -.219E+02 0.168E+01 -.271E+00   -.452E-04 0.288E-04 0.363E-03
   -.683E+02 0.785E+02 -.703E+03   0.884E+02 -.872E+02 0.720E+03   -.201E+02 0.874E+01 -.170E+02   0.480E-04 0.145E-03 0.516E-03
   0.100E+02 0.949E+02 0.694E+03   -.122E+02 -.118E+03 -.696E+03   0.224E+01 0.232E+02 0.240E+01   -.863E-04 0.205E-03 0.420E-03
   0.443E+02 0.277E+02 -.143E+03   -.555E+02 -.317E+02 0.126E+03   0.116E+02 0.418E+01 0.169E+02   0.178E-03 0.168E-03 -.282E-04
   0.182E+02 -.985E+02 0.648E+03   -.199E+02 0.120E+03 -.644E+03   0.162E+01 -.211E+02 -.384E+01   -.136E-03 0.745E-04 0.245E-03
   0.565E+02 0.619E+01 -.402E+03   -.680E+02 -.380E+01 0.420E+03   0.115E+02 -.240E+01 -.172E+02   -.166E-03 0.179E-03 0.432E-04
   -.358E+02 0.770E+02 0.132E+03   0.452E+02 -.961E+02 -.118E+03   -.936E+01 0.191E+02 -.133E+02   -.983E-05 0.748E-04 -.586E-04
   -.411E+02 -.393E+02 0.346E+03   0.519E+02 0.498E+02 -.362E+03   -.109E+02 -.104E+02 0.158E+02   -.547E-04 0.902E-04 0.159E-03
   -.115E+03 -.747E+02 -.928E+03   0.127E+03 0.819E+02 0.951E+03   -.119E+02 -.728E+01 -.225E+02   -.668E-05 0.521E-04 0.808E-03
   0.687E+02 -.477E+02 0.909E+03   -.901E+02 0.410E+02 -.934E+03   0.214E+02 0.664E+01 0.248E+02   -.394E-04 0.894E-04 0.941E-04
   0.537E+02 -.184E+02 -.118E+03   -.668E+02 0.321E+02 0.133E+03   0.132E+02 -.138E+02 -.145E+02   0.240E-03 -.140E-03 -.937E-04
   0.600E+02 0.410E+02 0.545E+03   -.762E+02 -.518E+02 -.557E+03   0.162E+02 0.108E+02 0.121E+02   0.104E-03 -.909E-04 0.397E-03
   -.165E+02 0.111E+03 -.343E+03   0.614E+01 -.125E+03 0.324E+03   0.104E+02 0.146E+02 0.189E+02   0.124E-03 -.250E-03 0.287E-03
   -.575E+02 0.823E+02 0.856E+03   0.542E+02 -.111E+03 -.839E+03   0.331E+01 0.289E+02 -.167E+02   0.165E-03 -.345E-03 0.190E-03
   -.778E+02 -.457E+02 0.117E+03   0.958E+02 0.572E+02 -.130E+03   -.180E+02 -.115E+02 0.135E+02   0.125E-03 -.174E-03 -.113E-03
   -.327E+02 0.437E+02 0.345E+03   0.398E+02 -.561E+02 -.329E+03   -.714E+01 0.123E+02 -.157E+02   0.303E-04 -.102E-03 0.292E-03
   -.706E+02 -.103E+03 -.489E+03   0.797E+02 0.127E+03 0.484E+03   -.910E+01 -.240E+02 0.551E+01   -.172E-03 -.212E-03 0.465E-03
   -.108E-01 0.701E+02 0.696E+03   0.435E+00 -.869E+02 -.700E+03   -.362E+00 0.168E+02 0.360E+01   0.143E-03 -.204E-03 0.316E-03
   0.739E+01 0.615E+02 -.125E+03   -.115E+02 -.774E+02 0.111E+03   0.528E+01 0.155E+02 0.123E+02   -.245E-03 -.203E-03 0.789E-04
   0.552E+01 -.823E+02 0.643E+03   -.833E+01 0.102E+03 -.638E+03   0.277E+01 -.197E+02 -.496E+01   0.810E-04 -.214E-03 0.485E-03
   -.423E+01 -.146E+03 -.321E+03   -.306E+01 0.167E+03 0.335E+03   0.728E+01 -.209E+02 -.139E+02   0.251E-03 -.134E-03 0.712E-06
   -.309E+02 0.589E+02 0.147E+03   0.360E+02 -.741E+02 -.135E+03   -.525E+01 0.152E+02 -.119E+02   0.143E-04 -.844E-04 0.151E-03
   0.169E+02 0.217E+03 -.898E+03   -.230E+02 -.241E+03 0.913E+03   0.610E+01 0.243E+02 -.150E+02   0.423E-04 -.177E-03 0.582E-03
   -.145E+02 -.618E+02 0.290E+03   0.179E+02 0.780E+02 -.299E+03   -.335E+01 -.163E+02 0.897E+01   0.893E-04 -.107E-03 0.120E-03
   0.816E+02 0.114E+03 -.996E+03   -.950E+02 -.116E+03 0.103E+04   0.132E+02 0.174E+01 -.294E+02   0.181E-03 -.301E-03 0.712E-03
   0.708E+02 -.471E+02 0.905E+03   -.930E+02 0.412E+02 -.929E+03   0.222E+02 0.589E+01 0.239E+02   -.595E-04 -.113E-03 0.479E-03
   0.455E+02 -.579E+02 -.112E+03   -.567E+02 0.701E+02 0.127E+03   0.110E+02 -.122E+02 -.154E+02   0.231E-03 0.141E-03 -.196E-03
   0.623E+02 0.448E+02 0.564E+03   -.782E+02 -.567E+02 -.578E+03   0.159E+02 0.120E+02 0.140E+02   0.106E-03 0.149E-03 0.451E-03
   -.635E+01 0.371E+01 -.490E+03   0.714E+01 -.186E+02 0.479E+03   -.766E+00 0.149E+02 0.109E+02   -.313E-04 0.310E-03 0.424E-03
   -.550E+02 0.821E+02 0.857E+03   0.507E+02 -.111E+03 -.840E+03   0.440E+01 0.289E+02 -.166E+02   0.123E-03 0.302E-03 0.286E-03
   -.601E+02 -.361E+02 0.812E+02   0.752E+02 0.481E+02 -.942E+02   -.151E+02 -.119E+02 0.129E+02   0.132E-03 0.187E-03 0.204E-04
   -.508E+02 0.348E+02 0.359E+03   0.614E+02 -.466E+02 -.346E+03   -.106E+02 0.117E+02 -.134E+02   0.405E-04 0.783E-04 0.313E-03
   -.109E+03 0.590E+02 -.646E+03   0.127E+03 -.668E+02 0.654E+03   -.188E+02 0.782E+01 -.765E+01   -.161E-03 -.106E-05 0.340E-03
   0.449E+01 0.491E+02 0.702E+03   -.455E+01 -.641E+02 -.706E+03   0.132E+00 0.150E+02 0.381E+01   0.132E-03 0.204E-03 0.261E-03
   0.457E+02 0.637E+02 -.178E+03   -.593E+02 -.773E+02 0.162E+03   0.128E+02 0.139E+02 0.174E+02   -.143E-03 0.206E-03 -.659E-04
   0.119E+01 -.921E+02 0.655E+03   -.336E+01 0.113E+03 -.651E+03   0.210E+01 -.205E+02 -.396E+01   0.109E-03 0.892E-04 0.370E-03
   0.276E+02 0.177E+02 -.388E+03   -.379E+02 -.112E+02 0.401E+03   0.102E+02 -.652E+01 -.123E+02   0.195E-03 0.108E-03 0.111E-03
   -.359E+02 0.229E+02 0.128E+03   0.456E+02 -.304E+02 -.113E+03   -.974E+01 0.742E+01 -.145E+02   -.639E-05 0.111E-03 0.123E-03
   0.729E+02 -.101E+03 -.639E+03   -.851E+02 0.101E+03 0.616E+03   0.119E+02 0.664E+00 0.223E+02   0.238E-03 0.171E-03 0.685E-03
   -.233E+02 -.526E+02 0.302E+03   0.289E+02 0.657E+02 -.313E+03   -.565E+01 -.131E+02 0.113E+02   0.838E-04 0.129E-03 0.173E-03
   0.449E+02 -.126E+03 -.847E+03   -.313E+02 0.122E+03 0.860E+03   -.144E+02 0.515E+01 -.117E+02   0.560E-05 0.183E-03 0.838E-03
   0.497E+02 0.875E+02 -.938E+03   -.482E+02 -.943E+02 0.957E+03   -.203E+01 0.745E+01 -.187E+02   0.132E-03 -.318E-03 0.777E-03
   0.111E+02 -.123E+02 -.497E+03   -.325E+02 0.371E+02 0.490E+03   0.214E+02 -.247E+02 0.698E+01   0.310E-03 -.387E-03 0.483E-03
   -.755E+02 -.165E+03 -.949E+03   0.102E+03 0.159E+03 0.976E+03   -.268E+02 0.651E+01 -.274E+02   -.122E-03 0.713E-04 0.359E-03
   -.107E+03 0.884E+01 -.926E+03   0.129E+03 0.222E+02 0.937E+03   -.223E+02 -.310E+02 -.108E+02   -.310E-03 -.130E-03 0.955E-03
   0.820E+02 -.147E+03 -.690E+03   -.945E+02 0.170E+03 0.663E+03   0.126E+02 -.229E+02 0.268E+02   -.153E-03 0.162E-03 0.835E-03
   -.718E+02 0.534E+02 -.927E+03   0.584E+02 -.791E+02 0.944E+03   0.137E+02 0.258E+02 -.157E+02   0.140E-03 -.188E-03 0.347E-03
   0.987E+02 -.112E+03 -.795E+03   -.113E+03 0.120E+03 0.783E+03   0.179E+02 -.104E+02 0.133E+02   -.285E-03 0.740E-04 0.271E-03
   -.121E+02 -.496E+02 0.134E+03   0.142E+02 0.564E+02 -.133E+03   -.212E+01 -.687E+01 -.534E+00   -.165E-05 -.806E-05 -.300E-04
   -.437E+02 -.177E+02 0.210E+03   0.475E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.708E+01   -.119E-03 -.129E-03 0.137E-03
   -.197E+02 -.466E+02 0.140E+03   0.228E+02 0.532E+02 -.140E+03   -.307E+01 -.656E+01 0.129E+00   0.140E-04 0.418E-04 0.245E-04
   -.431E+02 -.137E+02 0.210E+03   0.468E+02 0.156E+02 -.218E+03   -.373E+01 -.196E+01 0.721E+01   -.117E-03 0.532E-05 0.139E-03
   -.144E+02 -.493E+02 0.135E+03   0.167E+02 0.560E+02 -.134E+03   -.229E+01 -.675E+01 -.476E+00   0.133E-04 0.461E-05 0.875E-06
   -.409E+02 -.153E+02 0.212E+03   0.442E+02 0.173E+02 -.219E+03   -.327E+01 -.211E+01 0.739E+01   -.518E-04 -.132E-03 0.170E-03
   -.169E+02 -.485E+02 0.136E+03   0.195E+02 0.552E+02 -.135E+03   -.259E+01 -.670E+01 -.327E+00   -.343E-05 0.206E-04 0.501E-04
   -.418E+02 -.148E+02 0.212E+03   0.452E+02 0.168E+02 -.219E+03   -.338E+01 -.199E+01 0.737E+01   -.541E-04 0.675E-05 0.161E-03
   -.298E+02 0.388E+02 -.269E+02   0.353E+02 -.419E+02 0.222E+02   -.547E+01 0.317E+01 0.463E+01   0.818E-04 -.717E-04 0.201E-04
   0.454E+02 0.541E+02 -.953E+02   -.512E+02 -.588E+02 0.919E+02   0.578E+01 0.463E+01 0.339E+01   -.167E-04 0.111E-04 0.799E-04
   0.481E+02 -.751E+02 -.146E+03   -.531E+02 0.817E+02 0.145E+03   0.500E+01 -.660E+01 0.516E+00   0.548E-04 -.778E-04 0.735E-04
   -.257E+02 0.747E+02 -.161E+03   0.281E+02 -.824E+02 0.162E+03   -.234E+01 0.778E+01 -.371E+00   -.491E-05 -.899E-04 0.147E-03
   0.266E+02 -.340E+01 -.198E+03   -.307E+02 0.825E+00 0.204E+03   0.413E+01 0.260E+01 -.658E+01   -.857E-04 -.232E-04 0.247E-03
   -.835E+02 -.341E+02 -.163E+03   0.903E+02 0.377E+02 0.164E+03   -.723E+01 -.341E+01 -.181E+01   -.104E-04 -.379E-04 0.127E-04
   -.219E+02 0.985E+01 -.156E+03   0.214E+02 -.935E+01 0.156E+03   -.242E+01 0.153E+01 -.304E+01   -.406E-04 -.119E-04 -.397E-04
   0.382E+02 -.552E+02 -.156E+03   -.366E+02 0.531E+02 0.155E+03   0.711E+00 -.123E+01 -.140E+01   0.443E-05 -.206E-05 0.913E-04
 -----------------------------------------------------------------------------------------------
   -.792E+02 -.830E+02 0.522E+02   0.647E-12 -.497E-13 0.909E-12   0.793E+02 0.830E+02 -.522E+02   0.510E-03 -.242E-02 0.247E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.21358      1.26639      9.04507        -0.003274      0.069548      0.116017
      3.60745      1.20693      7.19747        -0.077293     -0.059040     -0.032110
      2.95997      0.86496     14.26982        -0.045530      0.018914      0.058836
      0.94443      3.87244      3.50819        -0.009435     -0.031657      0.013501
      0.87618      3.72096     10.83849        -0.132096      0.428858     -0.560222
      3.39064      3.61268      5.35788        -0.007029      0.015979     -0.042923
      3.33676      3.39369     12.57598        -0.011408     -0.064926     -0.071227
      1.22142      6.14950      8.95038        -0.094166     -0.195230      0.235744
      3.66488      6.08197      7.18600        -0.025335      0.003957      0.079008
      3.13705      5.79643     14.42482         0.207415      0.162638      0.517255
      1.07195      8.73013      3.43572         0.007529     -0.006095      0.006400
      0.82611      8.53496     10.86184         0.310612     -0.118335     -0.040060
      3.47007      8.49364      5.35472        -0.007015     -0.038977     -0.048342
      3.33589      8.18600     12.62600        -0.052268      0.118741     -0.042920
      6.05402      1.68671      9.06180         0.024453     -0.054097     -0.170657
      8.43817      0.96283      7.22206         0.075116     -0.022239     -0.066584
      7.92520      1.18282     14.44504         0.003179      0.085930      0.100601
      5.77992      3.59475      3.48153         0.049852     -0.009556      0.024731
      5.81259      4.13731     10.80144        -0.242861      0.826276     -0.186220
      8.21829      3.38571      5.37797         0.023446      0.043574     -0.045432
      8.13599      3.44185     12.55816        -0.055754     -0.020588      0.023959
      6.12592      6.61369      9.02469        -0.058017     -0.063202      0.140017
      8.50051      5.89070      7.14882         0.057853      0.028148      0.056526
      7.96218      6.40338     15.26732         0.145136     -0.068928      0.057775
      5.85112      8.47203      3.45956         0.036959     -0.000938      0.034986
      5.71534      9.01134     10.85393         0.326439     -0.660798      0.620776
      8.31669      8.28469      5.30648        -0.000874      0.012353     -0.072516
      8.16381      8.33934     12.76533         0.009051      0.053711     -0.014450
      9.40330      3.77614     15.24466        -0.078054     -0.017275     -0.031262
      5.30214      2.09912     15.25163        -0.061925     -0.359512     -0.267962
      5.79545      4.85873     16.60053        -1.713464      1.457562      2.332365
      0.66226      0.16681      2.42295        -0.010994     -0.012782      0.003623
      0.75887      0.29854     10.27441        -0.127276      0.022581     -0.099682
      2.90234      2.36454      6.28998         0.002412      0.018460      0.016470
      2.96003      1.82678     12.94466         0.010850      0.009735     -0.034203
      1.46938      2.63659      2.52250         0.007330      0.034828     -0.004929
      1.48663      2.71351      9.72389        -0.025955     -0.153728     -0.097715
      4.03951      4.78911      6.27773         0.021972     -0.082667     -0.024935
      3.47042      4.27836     13.94159         0.046140      0.360628      0.319000
      4.49760      3.02877      4.31449         0.033960     -0.020951     -0.007976
      4.33448      3.67200     11.26242        -0.471571     -0.680109      1.291532
      2.13493      4.26225      4.55615        -0.045074      0.021122      0.002234
      1.89700      3.96034     12.04080         0.016835      0.021555      0.008738
      2.56977      0.70314      8.34894         0.034620     -0.002248     -0.036717
      1.47547      0.70798     14.92942         0.011168      0.016655      0.005062
      0.10127      1.42851      7.87645        -0.040928      0.025510     -0.046319
      8.73587      2.24509     15.41567        -0.035085      0.042408     -0.004203
      0.45962      5.08884      2.57202        -0.007228     -0.007188      0.010978
      0.65559      5.15467     10.10537        -0.247942      0.145025     -0.424459
      2.96912      7.25033      6.28584        -0.015346      0.056786     -0.025387
      3.66672      6.70406     13.15937         0.005977     -0.221330      0.169404
      1.58035      7.44972      2.50044         0.003032     -0.007449      0.002516
      1.36834      7.60243      9.65692        -0.034104      0.107386      0.018702
      4.07443      9.68731      6.28742         0.021359     -0.037882      0.003783
      3.64536      9.19692     13.86282         0.020094     -0.029061     -0.022886
      4.60886      7.90561      4.34981         0.021670      0.003012      0.009350
      4.25067      8.49844     11.33230         0.343972      0.170686     -0.341298
      2.24022      9.12930      4.50392        -0.029947      0.024605      0.008367
      1.78730      8.43658     12.17369         0.023131     -0.005111      0.017276
      2.66471      5.64461      8.39878         0.059687      0.020913     -0.080997
      0.24468      6.27738      7.66230        -0.017569      0.059602     -0.084851
      9.03954      5.27360     15.88534        -0.027845     -0.030384      0.113061
      5.40179      9.64412      2.45033         0.007473     -0.014526     -0.003115
      5.57307      0.80063     10.34514         0.091480     -0.041710      0.221935
      7.93010      1.91788      6.01076        -0.027530      0.033232      0.021263
      7.62883      1.95204     13.02459         0.023016      0.010355     -0.034778
      6.30340      2.32626      2.53849        -0.014573      0.019098     -0.003270
      6.38445      3.18246      9.61212         0.076340     -0.062770      0.166429
      8.53081      4.35370      6.64493        -0.008934     -0.096892     -0.052634
      8.95092      4.17814     13.73106        -0.001575      0.019675     -0.066041
      9.46665      3.22759      4.35691         0.061822     -0.028312     -0.018876
      9.18737      3.20005     11.41404         1.158248     -0.318275     -1.821400
      6.94432      3.96806      4.55966        -0.052904      0.015044     -0.004282
      6.84596      4.25074     12.05570        -0.012331      0.016923     -0.021702
      7.35881      0.96868      8.43178        -0.080593      0.024688      0.059874
      6.50912      0.94654     15.25400         0.049376     -0.054598     -0.019971
      4.91743      1.83061      7.91856         0.059708      0.012476      0.063228
      3.84383      1.45854     15.52534        -0.266456     -0.205162     -0.061347
      5.36508      4.78358      2.47861        -0.005764      0.001984     -0.024629
      5.69316      5.66081     10.26478        -0.177698      0.055263     -0.341000
      8.01512      6.79763      5.89224        -0.030729      0.045918     -0.013580
      8.09467      6.99993     13.72985         0.023726      0.048348     -0.139217
      6.34351      7.18914      2.52059         0.008617      0.012384     -0.001334
      6.28342      8.11344      9.62901        -0.002397      0.106480     -0.076920
      8.63301      9.22321      6.59846         0.009139     -0.035502      0.000903
      8.63390      9.53120     13.90437         0.007251     -0.036662     -0.023276
      9.56397      8.15141      4.28599         0.068966     -0.025674     -0.004334
      9.09184      8.09275     11.38789        -0.787049      0.279531      1.744158
      7.04670      8.88143      4.49138        -0.068359      0.044499     -0.020862
      6.72382      8.84250     12.16617        -0.011460     -0.002622     -0.016113
      7.52852      6.07982      8.43060        -0.013815     -0.011103     -0.025203
      6.54547      5.59634     15.37944        -0.307525      0.372962     -0.763518
      5.03364      6.65883      7.83177        -0.007459      0.019081     -0.064219
      3.92335      5.95234     15.89367        -0.830271      1.504149      1.266383
      5.53149      3.27319     16.31035        -0.551569      0.728880      0.028464
      5.28833      2.64600     13.70156         0.021232      0.037509     -0.193373
      8.08479      7.60019     16.37151         0.009626      0.081892      0.048209
      1.17713      3.56402     15.76351         0.115897     -0.027933      0.007224
      1.59798      6.30925     14.63756        -0.028722     -0.007662     -0.047814
      6.85599      4.59960     17.83176         0.307104      0.103611      0.679485
      4.42513      6.11089     18.16563         4.014686     -2.896058      1.945574
      0.96997      1.11061      2.51920         0.002418     -0.016018     -0.009744
      1.91101      2.92067      1.70578         0.007409     -0.015521      0.001094
      0.89969      5.98315      2.57297         0.009205      0.007107     -0.005642
      2.01151      7.69841      1.66639         0.000320     -0.013072      0.014220
      5.73694      0.83651      2.53741         0.003863     -0.013268     -0.025096
      6.67964      2.59178      1.68331         0.001364     -0.011419      0.005871
      5.73957      5.70577      2.54378         0.013704      0.016467     -0.006468
      6.73312      7.44186      1.66745         0.005535     -0.017624      0.010347
      5.98646      2.23588     13.14458         0.014658     -0.004706     -0.019759
      0.79584      0.15280     14.49920        -0.004448     -0.006117     -0.004039
      7.48863      8.36282     16.28125        -0.001069     -0.002686      0.042122
      1.43808      2.61985     15.79395         0.020242      0.001741      0.009020
      1.12699      5.98475     15.42780        -0.024479      0.017166      0.029825
      7.70925      5.03015     18.02543        -0.493442      0.233703     -0.319695
      5.08508      5.70741     19.02819        -2.923353      2.042459     -3.239987
      3.50294      6.73520     16.93968         2.393492     -3.352141     -2.261539
 -----------------------------------------------------------------------------------
    total drift:                                0.057945      0.005112      0.034424


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -842.0245236849 eV

  energy  without entropy=     -842.0361195225  energy(sigma->0) =     -842.02838896
 


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




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



volume of typ            1:     8.0 %

volume of typ            2:     5.1 %

volume of typ            3:     0.1 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.618   0.980   0.517   2.115
    2        0.619   0.978   0.513   2.110
    3        0.631   0.985   0.502   2.117
    4        0.627   0.982   0.503   2.113
    5        0.624   0.997   0.530   2.151
    6        0.619   0.975   0.509   2.103
    7        0.607   0.929   0.474   2.010
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.628   0.964   0.477   2.070
   11        0.627   0.983   0.505   2.115
   12        0.620   0.983   0.517   2.121
   13        0.619   0.975   0.508   2.102
   14        0.626   0.995   0.524   2.146
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.620   0.952   0.476   2.048
   18        0.629   0.982   0.501   2.112
   19        0.622   0.987   0.519   2.129
   20        0.617   0.981   0.519   2.118
   21        0.637   1.034   0.560   2.231
   22        0.619   0.988   0.526   2.134
   23        0.621   0.989   0.524   2.133
   24        0.619   0.944   0.469   2.032
   25        0.629   0.983   0.500   2.112
   26        0.615   0.965   0.502   2.082
   27        0.617   0.981   0.518   2.116
   28        0.600   0.895   0.435   1.930
   29        0.623   0.956   0.474   2.053
   30        0.630   0.991   0.510   2.132
   31        0.607   0.851   0.393   1.851
   32        1.239   2.973   0.009   4.220
   33        1.232   2.999   0.005   4.236
   34        1.235   2.987   0.006   4.228
   35        1.236   2.980   0.006   4.221
   36        1.238   2.972   0.010   4.220
   37        1.234   3.000   0.006   4.239
   38        1.233   2.996   0.005   4.234
   39        1.236   2.996   0.006   4.238
   40        1.235   2.990   0.006   4.230
   41        1.234   2.977   0.005   4.216
   42        1.234   2.991   0.005   4.230
   43        1.237   3.008   0.006   4.251
   44        1.235   2.991   0.006   4.232
   45        1.239   2.971   0.010   4.219
   46        1.230   3.005   0.005   4.240
   47        1.236   2.958   0.006   4.200
   48        1.239   2.972   0.009   4.220
   49        1.232   3.000   0.005   4.237
   50        1.235   2.988   0.006   4.228
   51        1.238   2.988   0.006   4.232
   52        1.238   2.972   0.010   4.219
   53        1.233   3.003   0.005   4.241
   54        1.233   2.993   0.005   4.231
   55        1.241   2.988   0.007   4.235
   56        1.235   2.991   0.006   4.231
   57        1.232   3.003   0.005   4.241
   58        1.234   2.992   0.005   4.231
   59        1.233   2.994   0.005   4.233
   60        1.236   2.989   0.006   4.231
   61        1.233   3.001   0.005   4.239
   62        1.241   2.952   0.006   4.199
   63        1.239   2.971   0.009   4.219
   64        1.235   2.992   0.006   4.233
   65        1.234   2.997   0.006   4.236
   66        1.242   2.990   0.007   4.240
   67        1.238   2.973   0.010   4.221
   68        1.236   2.988   0.006   4.230
   69        1.233   3.002   0.005   4.240
   70        1.242   2.999   0.007   4.248
   71        1.230   3.006   0.005   4.240
   72        1.233   3.023   0.006   4.261
   73        1.232   2.996   0.005   4.233
   74        1.238   2.998   0.006   4.242
   75        1.232   3.005   0.005   4.241
   76        1.241   2.954   0.007   4.202
   77        1.231   3.005   0.005   4.241
   78        1.244   2.973   0.008   4.225
   79        1.239   2.973   0.009   4.221
   80        1.234   3.001   0.006   4.240
   81        1.235   2.994   0.006   4.235
   82        1.229   2.972   0.004   4.205
   83        1.238   2.973   0.010   4.220
   84        1.234   2.998   0.006   4.237
   85        1.232   2.999   0.005   4.236
   86        1.234   2.950   0.005   4.189
   87        1.229   3.009   0.004   4.242
   88        1.238   2.960   0.006   4.203
   89        1.233   2.995   0.005   4.233
   90        1.229   2.980   0.004   4.214
   91        1.231   3.008   0.005   4.244
   92        1.239   2.989   0.006   4.235
   93        1.231   3.007   0.005   4.242
   94        1.250   2.841   0.005   4.097
   95        1.233   2.999   0.005   4.238
   96        1.246   2.984   0.011   4.240
   97        1.243   2.957   0.011   4.211
   98        1.246   2.958   0.011   4.215
   99        1.245   2.960   0.011   4.215
  100        1.238   2.963   0.009   4.211
  101        1.267   2.731   0.004   4.002
  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        0.152   0.006   0.000   0.158
  113        0.148   0.006   0.000   0.154
  114        0.150   0.006   0.000   0.157
  115        0.149   0.006   0.000   0.155
  116        0.116   0.002   0.000   0.118
  117        0.079   0.001   0.000   0.080
--------------------------------------------------
tot         108.04  238.91   16.03  362.99
 

 total amount of memory used by VASP MPI-rank0   426131. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12065. 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):     1063.707
                            User time (sec):      875.976
                          System time (sec):      187.731
                         Elapsed time (sec):     1063.825
  
                   Maximum memory used (kb):      942708.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       295030
                          Major page faults:            0
                 Voluntary context switches:        21997