iterations/neb0_image06_iter30_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)

Status: running
 vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex                        
  
 MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
 com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
 6685
 
 This VASP executable licensed from Materials Design, Inc.
 
 executed on                        Lin64 date 2025.07.01  05:30:54
 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 1.64  35 1.64  78 1.64
   4  0.097  0.397  0.150-  48 1.61  71 1.62  42 1.63  36 1.67
   5  0.090  0.382  0.463-  43 1.61  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  0.344  0.349  0.538-  39 1.64  43 1.65  35 1.65  41 1.68
   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  0.323  0.595  0.616-  39 1.61  51 1.63  99 1.63  94 1.69
  11  0.110  0.896  0.147-  32 1.61  87 1.62  58 1.63  52 1.67
  12  0.085  0.876  0.464-  53 1.62  33 1.62  88 1.63  59 1.63
  13  0.356  0.872  0.229-  58 1.62  56 1.63  54 1.63  50 1.63
  14  0.343  0.840  0.539-  57 1.61  51 1.62  55 1.62  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  0.812  0.122  0.617-  66 1.65  76 1.65  47 1.65  86 1.67
  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  0.809  0.655  0.652-  92 1.62  97 1.64  82 1.68  62 1.69
  25  0.600  0.869  0.148-  63 1.61  56 1.63  89 1.63  83 1.66
  26  0.587  0.925  0.463-  84 1.62  64 1.62  57 1.62  90 1.66
  27  0.853  0.850  0.227-  87 1.62  89 1.62  81 1.63  85 1.63
  28  0.838  0.855  0.545-  90 1.64  82 1.66  88 1.69  86 1.72
  29  0.964  0.388  0.651-  98 1.63  70 1.63  62 1.67  47 1.68
  30  0.542  0.225  0.652-  95 1.61  78 1.63  96 1.66  76 1.70
  31  0.574  0.518  0.715-  95 1.67  92 1.68 100 1.69 101 1.73  94 2.02
  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  0.303  0.189  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  0.358  0.441  0.596-  10 1.61   7 1.64
  40  0.462  0.311  0.184-   6 1.63  18 1.63
  41  0.445  0.377  0.481-  19 1.62   7 1.68
  42  0.219  0.437  0.194-   6 1.63   4 1.63
  43  0.196  0.407  0.514-   5 1.61   7 1.65
  44  0.264  0.072  0.356-   1 1.63   2 1.63
  45  0.151  0.072  0.637- 111 0.98   3 1.64
  46  0.010  0.147  0.336-  16 1.62   1 1.62
  47  0.896  0.231  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  0.378  0.690  0.564-  14 1.62  10 1.63
  52  0.162  0.765  0.107- 105 0.97  11 1.67
  53  0.140  0.780  0.412-  12 1.62   8 1.62
  54  0.418  0.994  0.268-   2 1.63  13 1.63
  55  0.374  0.944  0.592-  14 1.62   3 1.62
  56  0.473  0.811  0.186-  13 1.63  25 1.63
  57  0.436  0.872  0.484-  14 1.61  26 1.62
  58  0.230  0.937  0.192-  13 1.62  11 1.63
  59  0.184  0.864  0.520-  14 1.63  12 1.63
  60  0.273  0.579  0.358-   8 1.63   9 1.63
  61  0.025  0.644  0.327-  23 1.62   8 1.62
  62  0.922  0.540  0.679-  29 1.67  24 1.69
  63  0.554  0.990  0.105- 106 1.00  25 1.61
  64  0.572  0.082  0.442-  26 1.62  15 1.63
  65  0.814  0.197  0.257-  16 1.62  20 1.62
  66  0.784  0.201  0.556-  21 1.64  17 1.65
  67  0.647  0.239  0.108- 107 0.97  18 1.67
  68  0.655  0.327  0.410-  15 1.63  19 1.63
  69  0.875  0.447  0.284-  23 1.62  20 1.62
  70  0.920  0.429  0.586-  21 1.61  29 1.63
  71  0.972  0.331  0.186-  20 1.62   4 1.62
  72  0.943  0.328  0.487-  21 1.57   5 1.63
  73  0.713  0.407  0.195-  20 1.62  18 1.63
  74  0.703  0.436  0.514-  21 1.60  19 1.63
  75  0.755  0.099  0.360-  15 1.62  16 1.62
  76  0.665  0.102  0.652-  17 1.65  30 1.70
  77  0.505  0.188  0.338-  15 1.62   2 1.62
  78  0.395  0.149  0.662-  30 1.63   3 1.64
  79  0.551  0.491  0.106- 108 1.00  18 1.61
  80  0.584  0.581  0.438-  19 1.62  22 1.62
  81  0.823  0.698  0.252-  23 1.62  27 1.63
  82  0.832  0.717  0.586-  28 1.66  24 1.68
  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  0.979  0.594-  17 1.67  28 1.72
  87  0.981  0.837  0.183-  27 1.62  11 1.62
  88  0.933  0.831  0.486-  12 1.63  28 1.69
  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  0.659  0.584  0.660-  24 1.62  31 1.68
  93  0.517  0.683  0.334-  22 1.62   9 1.62
  94  0.410  0.608  0.678- 117 1.02  10 1.69  31 2.02
  95  0.550  0.355  0.695-  30 1.61  31 1.67
  96  0.541  0.270  0.584- 110 0.98  30 1.66
  97  0.830  0.779  0.699- 112 0.97  24 1.64
  98  0.121  0.366  0.673- 113 0.98  29 1.63
  99  0.166  0.647  0.627- 114 0.98  10 1.63
 100  0.691  0.484  0.767- 115 0.96  31 1.69
 101  0.477  0.601  0.767- 116 0.95  31 1.73
 102  0.100  0.114  0.108-  32 1.00
 103  0.196  0.300  0.073-  36 0.97
 104  0.092  0.614  0.110-  48 1.00
 105  0.206  0.790  0.071-  52 0.97
 106  0.589  0.086  0.108-  63 1.00
 107  0.685  0.266  0.072-  67 0.97
 108  0.589  0.586  0.109-  79 1.00
 109  0.691  0.764  0.071-  83 0.97
 110  0.614  0.228  0.561-  96 0.98
 111  0.081  0.015  0.619-  45 0.98
 112  0.769  0.857  0.695-  97 0.97
 113  0.148  0.269  0.674-  98 0.98
 114  0.115  0.614  0.660-  99 0.98
 115  0.779  0.529  0.767- 100 0.96
 116  0.503  0.605  0.806- 101 0.95
 117  0.386  0.648  0.717-  94 1.02
 
  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
     0.303720650  0.088895760  0.609043480
     0.096921040  0.397404880  0.149745330
     0.089916880  0.381858980  0.462636230
     0.347960300  0.370746880  0.228698520
     0.344016710  0.349427260  0.537919280
     0.125347140  0.631085870  0.382042970
     0.376103820  0.624155860  0.306731090
     0.322505180  0.594917820  0.616080840
     0.110007700  0.895919560  0.146652340
     0.084778990  0.875891090  0.463632970
     0.356111730  0.871650610  0.228563860
     0.342696440  0.840237410  0.538995170
     0.621287120  0.173096820  0.386798770
     0.865957960  0.098809740  0.308270210
     0.811901210  0.122199020  0.617106300
     0.593157620  0.368907190  0.148607390
     0.596510680  0.424586610  0.461054590
     0.843393330  0.347455170  0.229556220
     0.835267630  0.353357370  0.536164060
     0.628665820  0.678722650  0.385214770
     0.872355410  0.604526520  0.305144270
     0.808658000  0.654687380  0.652353460
     0.600464210  0.869432800  0.147669780
     0.586530870  0.924778820  0.463295060
     0.853490920  0.850206790  0.226504610
     0.837892070  0.855356230  0.545268640
     0.964220360  0.387772230  0.650908090
     0.541745550  0.225354530  0.652199830
     0.574159520  0.517507600  0.715441010
     0.067963660  0.017118220  0.103422470
     0.077878230  0.030636940  0.438558770
     0.297849850  0.242658180  0.268484810
     0.302513280  0.188714080  0.552647850
     0.150793550  0.270577460  0.107671660
     0.152563290  0.278471070  0.415059810
     0.414549870  0.491477590  0.267962230
     0.357585820  0.440537950  0.596327880
     0.461561620  0.310824300  0.184162140
     0.444820840  0.376834910  0.480731430
     0.219094880  0.437408230  0.194477140
     0.195968570  0.407140390  0.514016760
     0.263719420  0.072158670  0.356370560
     0.150990820  0.071775240  0.637217800
     0.010392970  0.146599630  0.336202620
     0.896399240  0.230753800  0.658313640
     0.047168040  0.522236800  0.109785680
     0.067279450  0.528992750  0.431343270
     0.304702730  0.744057370  0.268308350
     0.378157370  0.689519990  0.563652510
     0.162181720  0.764518770  0.106730200
     0.140424710  0.780191060  0.412201340
     0.418134260  0.994148900  0.268375910
     0.374241740  0.943825430  0.591510520
     0.472979340  0.811304180  0.185669740
     0.436220550  0.872142610  0.483714140
     0.229900540  0.936883940  0.192247800
     0.184071400  0.864496040  0.519565120
     0.273463250  0.579271410  0.358498040
     0.025109600  0.644209200  0.327061960
     0.922295740  0.539727140  0.678690310
     0.554352810  0.989716900  0.104591160
     0.571930130  0.082164120  0.441577700
     0.813818180  0.196820070  0.256566700
     0.783691820  0.200527130  0.555980050
     0.646879780  0.238729830  0.108354280
     0.655196980  0.326596900  0.410288960
     0.875465000  0.446794050  0.283635980
     0.919788510  0.428915820  0.585962590
     0.971504110  0.331227680  0.185972760
     0.942843530  0.328401110  0.487203130
     0.712653070  0.407217350  0.194626860
     0.703062960  0.436484250  0.514459410
     0.755190000  0.099409530  0.359906590
     0.665390100  0.102444620  0.651566680
     0.504645980  0.187864810  0.338000330
     0.394970080  0.148982820  0.662470170
     0.550585220  0.490909950  0.105798450
     0.584254040  0.580934560  0.438147600
     0.822542890  0.697598710  0.251507750
     0.832105770  0.717048920  0.586425970
     0.650995670  0.737777510  0.107590430
     0.644828700  0.832632490  0.411010140
     0.885953380  0.946521790  0.281652410
     0.885856590  0.978642940  0.593594870
     0.981491860  0.836529810  0.182945380
     0.933039520  0.830509240  0.486086910
     0.723159970  0.911446640  0.191712540
     0.690304700  0.907373530  0.519194480
     0.772605710  0.623934630  0.359856240
     0.659196790  0.584168160  0.659756770
     0.516571310  0.683355240  0.334295690
     0.410381960  0.608137330  0.678084920
     0.550007320  0.355337700  0.694814470
     0.541148600  0.270163670  0.583870280
     0.829703050  0.779199680  0.698645170
     0.121087120  0.366148890  0.672909850
     0.165823710  0.647229330  0.626707000
     0.691043750  0.483761920  0.766872280
     0.477075530  0.600516080  0.766652210
     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
     0.613901120  0.228151930  0.560508030
     0.080827430  0.014715890  0.618943170
     0.768588800  0.857361580  0.695040840
     0.148400980  0.269326360  0.674486170
     0.115269360  0.614130800  0.659981390
     0.779108860  0.528531570  0.767343560
     0.502566550  0.604732200  0.805641040
     0.386002240  0.647824450  0.717299610

  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
   0.30372065  0.08889576  0.60904348
   0.09692104  0.39740488  0.14974533
   0.08991688  0.38185898  0.46263623
   0.34796030  0.37074688  0.22869852
   0.34401671  0.34942726  0.53791928
   0.12534714  0.63108587  0.38204297
   0.37610382  0.62415586  0.30673109
   0.32250518  0.59491782  0.61608084
   0.11000770  0.89591956  0.14665234
   0.08477899  0.87589109  0.46363297
   0.35611173  0.87165061  0.22856386
   0.34269644  0.84023741  0.53899517
   0.62128712  0.17309682  0.38679877
   0.86595796  0.09880974  0.30827021
   0.81190121  0.12219902  0.61710630
   0.59315762  0.36890719  0.14860739
   0.59651068  0.42458661  0.46105459
   0.84339333  0.34745517  0.22955622
   0.83526763  0.35335737  0.53616406
   0.62866582  0.67872265  0.38521477
   0.87235541  0.60452652  0.30514427
   0.80865800  0.65468738  0.65235346
   0.60046421  0.86943280  0.14766978
   0.58653087  0.92477882  0.46329506
   0.85349092  0.85020679  0.22650461
   0.83789207  0.85535623  0.54526864
   0.96422036  0.38777223  0.65090809
   0.54174555  0.22535453  0.65219983
   0.57415952  0.51750760  0.71544101
   0.06796366  0.01711822  0.10342247
   0.07787823  0.03063694  0.43855877
   0.29784985  0.24265818  0.26848481
   0.30251328  0.18871408  0.55264785
   0.15079355  0.27057746  0.10767166
   0.15256329  0.27847107  0.41505981
   0.41454987  0.49147759  0.26796223
   0.35758582  0.44053795  0.59632788
   0.46156162  0.31082430  0.18416214
   0.44482084  0.37683491  0.48073143
   0.21909488  0.43740823  0.19447714
   0.19596857  0.40714039  0.51401676
   0.26371942  0.07215867  0.35637056
   0.15099082  0.07177524  0.63721780
   0.01039297  0.14659963  0.33620262
   0.89639924  0.23075380  0.65831364
   0.04716804  0.52223680  0.10978568
   0.06727945  0.52899275  0.43134327
   0.30470273  0.74405737  0.26830835
   0.37815737  0.68951999  0.56365251
   0.16218172  0.76451877  0.10673020
   0.14042471  0.78019106  0.41220134
   0.41813426  0.99414890  0.26837591
   0.37424174  0.94382543  0.59151052
   0.47297934  0.81130418  0.18566974
   0.43622055  0.87214261  0.48371414
   0.22990054  0.93688394  0.19224780
   0.18407140  0.86449604  0.51956512
   0.27346325  0.57927141  0.35849804
   0.02510960  0.64420920  0.32706196
   0.92229574  0.53972714  0.67869031
   0.55435281  0.98971690  0.10459116
   0.57193013  0.08216412  0.44157770
   0.81381818  0.19682007  0.25656670
   0.78369182  0.20052713  0.55598005
   0.64687978  0.23872983  0.10835428
   0.65519698  0.32659690  0.41028896
   0.87546500  0.44679405  0.28363598
   0.91978851  0.42891582  0.58596259
   0.97150411  0.33122768  0.18597276
   0.94284353  0.32840111  0.48720313
   0.71265307  0.40721735  0.19462686
   0.70306296  0.43648425  0.51445941
   0.75519000  0.09940953  0.35990659
   0.66539010  0.10244462  0.65156668
   0.50464598  0.18786481  0.33800033
   0.39497008  0.14898282  0.66247017
   0.55058522  0.49090995  0.10579845
   0.58425404  0.58093456  0.43814760
   0.82254289  0.69759871  0.25150775
   0.83210577  0.71704892  0.58642597
   0.65099567  0.73777751  0.10759043
   0.64482870  0.83263249  0.41101014
   0.88595338  0.94652179  0.28165241
   0.88585659  0.97864294  0.59359487
   0.98149186  0.83652981  0.18294538
   0.93303952  0.83050924  0.48608691
   0.72315997  0.91144664  0.19171254
   0.69030470  0.90737353  0.51919448
   0.77260571  0.62393463  0.35985624
   0.65919679  0.58416816  0.65975677
   0.51657131  0.68335524  0.33429569
   0.41038196  0.60813733  0.67808492
   0.55000732  0.35533770  0.69481447
   0.54114860  0.27016367  0.58387028
   0.82970305  0.77919968  0.69864517
   0.12108712  0.36614889  0.67290985
   0.16582371  0.64722933  0.62670700
   0.69104375  0.48376192  0.76687228
   0.47707553  0.60051608  0.76665221
   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
   0.61390112  0.22815193  0.56050803
   0.08082743  0.01471589  0.61894317
   0.76858880  0.85736158  0.69504084
   0.14840098  0.26932636  0.67448617
   0.11526936  0.61413080  0.65998139
   0.77910886  0.52853157  0.76734356
   0.50256655  0.60473220  0.80564104
   0.38600224  0.64782445  0.71729961
 
 position of ions in cartesian coordinates  (Angst):
   1.21357544  1.26638557  9.04507208
   3.60745426  1.20693109  7.19746544
   2.95955120  0.86622873 14.26847576
   0.94442963  3.87244032  3.50818567
   0.87617885  3.72095610 10.83849355
   3.39063651  3.61267624  5.35787574
   3.35220891  3.40493104 12.60220076
   1.22142264  6.14950266  8.95038045
   3.66487598  6.08197443  7.18599782
   3.14259368  5.79706961 14.43334477
   1.07195023  8.73012689  3.43572409
   0.82611361  8.53496307 10.86184486
   3.47006665  8.49364247  5.35472097
   3.33934377  8.18754220 12.62740636
   6.05402051  1.68671081  9.06179781
   8.43817147  0.96283373  7.22205583
   7.91142520  1.19074635 14.45736892
   5.77991766  3.59474971  3.48152638
   5.81259095  4.13730780 10.80143940
   8.21829449  3.38571436  5.37796966
   8.13911507  3.44322729 12.56108003
   6.12592092  6.61369069  9.02468836
   8.50051027  5.89069986  7.14882231
   7.87982232  6.37948333 15.28312811
   5.85111541  8.47203142  3.45956035
   5.71534449  9.01134075 10.85392841
   8.31668864  8.28468703  5.30647752
   8.16468846  8.33486482 12.77437921
   9.39567174  3.77857670 15.24926644
   5.27894200  2.19592665 15.27952891
   5.59479409  5.04275966 16.76112304
   0.66225965  0.16680541  2.42294853
   0.75887039  0.29853615 10.27441452
   2.90234425  2.36453896  6.28997621
   2.94778620  1.83889038 12.94725698
   1.46938061  2.63659336  2.52249720
   1.48662552  2.71351122  9.72388841
   4.03950659  4.78911491  6.27773338
   3.48443066  4.29274276 13.97057875
   4.49760412  3.02877144  4.31449168
   4.33447661  3.67199995 11.26242211
   2.13493062  4.26224576  4.55614820
   1.90958046  3.96730625 12.04222017
   2.56976642  0.70313717  8.34893544
   1.47130287  0.69940091 14.92853471
   0.10127243  1.42851371  7.87644740
   8.73480104  2.24853887 15.42276130
   0.45962048  5.08884249  2.57202378
   0.65559249  5.15467463 10.10537210
   2.96912091  7.25033311  6.28584217
   3.68488642  6.71890343 13.20507064
   1.58035058  7.44971554  2.50044097
   1.36834331  7.60243135  9.65692109
   4.07443403  9.68730501  6.28742494
   3.64673127  9.19693701 13.85771918
   4.60886204  7.90560755  4.34981125
   4.25067263  8.49843668 11.33230008
   2.24022443  9.12929691  4.50391994
   1.79365062  8.42392605 12.17220537
   2.66471342  5.64460599  8.39877736
   0.24467598  6.27738059  7.66230294
   8.98714483  5.25927396 15.90013940
   5.40179117  9.64411818  2.45032823
   5.57307020  0.80063348 10.34514105
   7.93010477  1.91787774  6.01076255
   7.63654388  1.95400052 13.02532270
   6.30340358  2.32625986  2.53848940
   6.38444904  3.18246470  9.61211846
   8.53081111  4.35370420  6.64493298
   8.96271357  4.17949300 13.72774405
   9.46664693  3.22758851  4.35691031
   9.18736907  3.20004550 11.41403902
   6.94431956  3.96805617  4.55965580
   6.85087046  4.25324221 12.05259043
   7.35881302  0.96867827  8.43177642
   6.48377406  0.99825316 15.26469568
   4.91743192  1.83061483  7.91856357
   3.84871485  1.45173627 15.52013915
   5.36507857  4.78358364  2.47861223
   5.69315833  5.66081225 10.26478177
   8.01512113  6.79762506  5.89224308
   8.10830490  6.98715413 13.73859997
   6.34351013  7.18914015  2.52059417
   6.28341720  8.11343742  9.62901404
   8.63301324  9.22321121  6.59846253
   8.63207009  9.53620997 13.90655066
   9.56397076  8.15141416  4.28598582
   9.09183566  8.09274780 11.38788858
   7.04670216  8.88142772  4.49138004
   6.72654989  8.84173804 12.16352214
   7.52851727  6.07981869  8.43059684
   6.42342446  5.69232148 15.45657049
   5.03363615  6.65883213  7.83177245
   3.99889314  5.92588475 15.88595652
   5.35944733  3.46252426 16.27789106
   5.27312513  2.63256125 13.67872608
   8.08489202  7.59277103 16.36763548
   1.17991165  3.56787195 15.76471663
   1.61583929  6.30680970 14.68229105
   6.73375143  4.71393095 17.96603838
   4.64877663  5.85162085 17.96088265
   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
   5.98204896  2.22318541 13.13140276
   0.78760834  0.14339634 14.50040252
   7.48937522  8.35440559 16.28319439
   1.44606664  2.62440224 15.80164616
   1.12322153  5.98428704 15.46183281
   7.59188605  5.15018075 17.97707937
   4.89716928  5.89270407 18.87430048
   3.76132935  6.31260874 16.80466573
 


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


 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   426137. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12071. 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         1345
 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) : 0.4237318E+04  (-0.2385886E+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  =     46036.07260804
  -Hartree energ DENC   =    -76147.96315476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.09226355
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.00364965
  eigenvalues    EBANDS =     -1923.94679821
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4237.31848467 eV

  energy without entropy =     4237.31483502  energy(sigma->0) =     4237.31726812


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




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



 eigenvalue-minimisations  :  3384
 total energy-change (2. order) :-0.4663828E+04  (-0.4567071E+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  =     46036.07260804
  -Hartree energ DENC   =    -76147.96315476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.09226355
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.02562780
  eigenvalues    EBANDS =     -6587.79639585
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -426.50913482 eV

  energy without entropy =     -426.53476262  energy(sigma->0) =     -426.51767742


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5155227E+03  (-0.5132688E+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  =     46036.07260804
  -Hartree energ DENC   =    -76147.96315476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.09226355
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01209937
  eigenvalues    EBANDS =     -7103.30553860
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -942.03180600 eV

  energy without entropy =     -942.04390537  energy(sigma->0) =     -942.03583912


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.1231531E+02  (-0.1227022E+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  =     46036.07260804
  -Hartree energ DENC   =    -76147.96315476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.09226355
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01209059
  eigenvalues    EBANDS =     -7115.62083990
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -954.34711608 eV

  energy without entropy =     -954.35920667  energy(sigma->0) =     -954.35114627


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.4057518E+00  (-0.4052095E+00)
 number of electron     560.0000247 magnetization 
 augmentation part       51.9065775 magnetization 

 Broyden mixing:
  rms(total) = 0.81001E+01    rms(broyden)= 0.80945E+01
  rms(prec ) = 0.84127E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46036.07260804
  -Hartree energ DENC   =    -76147.96315476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.09226355
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01207146
  eigenvalues    EBANDS =     -7116.02657260
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -954.75286791 eV

  energy without entropy =     -954.76493937  energy(sigma->0) =     -954.75689173


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) : 0.1080479E+03  (-0.4702570E+02)
 number of electron     560.0000213 magnetization 
 augmentation part       42.2690861 magnetization 

 Broyden mixing:
  rms(total) = 0.37443E+01    rms(broyden)= 0.37420E+01
  rms(prec ) = 0.37774E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1326
  1.1326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46036.07260804
  -Hartree energ DENC   =    -77462.57317103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.84740691
  PAW double counting   =     45764.69429104   -45368.03740766
  entropy T*S    EENTRO =         0.01159818
  eigenvalues    EBANDS =     -5753.43745069
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.70495421 eV

  energy without entropy =     -846.71655239  energy(sigma->0) =     -846.70882027


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




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



 eigenvalue-minimisations  :  3552
 total energy-change (2. order) : 0.4456447E+00  (-0.1473745E+01)
 number of electron     560.0000213 magnetization 
 augmentation part       41.5795595 magnetization 

 Broyden mixing:
  rms(total) = 0.14554E+01    rms(broyden)= 0.14551E+01
  rms(prec ) = 0.14839E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2742
  1.2742  1.2742

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46036.07260804
  -Hartree energ DENC   =    -77678.12117746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1810.91372646
  PAW double counting   =     65199.67651433   -64802.70108454
  entropy T*S    EENTRO =         0.01159714
  eigenvalues    EBANDS =     -5548.82866446
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.25930949 eV

  energy without entropy =     -846.27090663  energy(sigma->0) =     -846.26317520


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




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



 eigenvalue-minimisations  :  3156
 total energy-change (2. order) : 0.3581804E+00  (-0.9815563E-01)
 number of electron     560.0000213 magnetization 
 augmentation part       41.7978537 magnetization 

 Broyden mixing:
  rms(total) = 0.59906E+00    rms(broyden)= 0.59905E+00
  rms(prec ) = 0.61713E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5529
  1.0824  1.0824  2.4937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46036.07260804
  -Hartree energ DENC   =    -77782.13340809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1814.77647071
  PAW double counting   =     74982.65483395   -74585.72854089
  entropy T*S    EENTRO =         0.01159737
  eigenvalues    EBANDS =     -5448.27186120
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.90112912 eV

  energy without entropy =     -845.91272649  energy(sigma->0) =     -845.90499491


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) : 0.7341812E-01  (-0.4312209E-01)
 number of electron     560.0000213 magnetization 
 augmentation part       41.7206984 magnetization 

 Broyden mixing:
  rms(total) = 0.86715E-01    rms(broyden)= 0.86672E-01
  rms(prec ) = 0.99870E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4986
  2.5166  1.0360  1.0360  1.4059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46036.07260804
  -Hartree energ DENC   =    -77917.57551401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.70370471
  PAW double counting   =     82810.22700049   -82413.87688929
  entropy T*S    EENTRO =         0.01159722
  eigenvalues    EBANDS =     -5318.10738916
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.82771099 eV

  energy without entropy =     -845.83930822  energy(sigma->0) =     -845.83157674


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.5023991E-02  (-0.7260088E-02)
 number of electron     560.0000213 magnetization 
 augmentation part       41.6778226 magnetization 

 Broyden mixing:
  rms(total) = 0.57848E-01    rms(broyden)= 0.57816E-01
  rms(prec ) = 0.68837E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3893
  2.5600  1.6361  1.0151  1.0151  0.7204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46036.07260804
  -Hartree energ DENC   =    -77946.37260024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.29381248
  PAW double counting   =     82397.28300466   -82000.89369087
  entropy T*S    EENTRO =         0.01159714
  eigenvalues    EBANDS =     -5289.93458921
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.82268700 eV

  energy without entropy =     -845.83428414  energy(sigma->0) =     -845.82655272


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




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



 eigenvalue-minimisations  :  3147
 total energy-change (2. order) : 0.6095080E-02  (-0.6869655E-03)
 number of electron     560.0000213 magnetization 
 augmentation part       41.6920133 magnetization 

 Broyden mixing:
  rms(total) = 0.32656E-01    rms(broyden)= 0.32652E-01
  rms(prec ) = 0.44625E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4858
  2.4894  2.2858  1.0369  1.0369  1.0328  1.0328

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46036.07260804
  -Hartree energ DENC   =    -77960.86084944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.41712564
  PAW double counting   =     82205.15103238   -81808.67453902
  entropy T*S    EENTRO =         0.01159721
  eigenvalues    EBANDS =     -5275.65073773
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.81659192 eV

  energy without entropy =     -845.82818914  energy(sigma->0) =     -845.82045766


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




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



 eigenvalue-minimisations  :  3084
 total energy-change (2. order) : 0.6108257E-02  (-0.8279024E-03)
 number of electron     560.0000213 magnetization 
 augmentation part       41.6915207 magnetization 

 Broyden mixing:
  rms(total) = 0.12954E-01    rms(broyden)= 0.12940E-01
  rms(prec ) = 0.24231E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5006
  2.9148  2.5082  1.1454  1.1454  0.9223  0.9339  0.9339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46036.07260804
  -Hartree energ DENC   =    -77984.67016211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.58618547
  PAW double counting   =     81858.76324675   -81462.21333280
  entropy T*S    EENTRO =         0.01159732
  eigenvalues    EBANDS =     -5252.07779732
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.81048367 eV

  energy without entropy =     -845.82208098  energy(sigma->0) =     -845.81434944


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) : 0.3281038E-03  (-0.5179365E-03)
 number of electron     560.0000213 magnetization 
 augmentation part       41.6974696 magnetization 

 Broyden mixing:
  rms(total) = 0.14986E-01    rms(broyden)= 0.14979E-01
  rms(prec ) = 0.20317E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5097
  3.1647  2.5359  1.1500  1.1500  1.1512  1.1512  0.8875  0.8875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46036.07260804
  -Hartree energ DENC   =    -78001.84513463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.66903906
  PAW double counting   =     81774.77839016   -81378.17775556
  entropy T*S    EENTRO =         0.01159737
  eigenvalues    EBANDS =     -5235.03607100
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.81015556 eV

  energy without entropy =     -845.82175293  energy(sigma->0) =     -845.81402135


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) :-0.3078009E-02  (-0.3517128E-03)
 number of electron     560.0000213 magnetization 
 augmentation part       41.6954514 magnetization 

 Broyden mixing:
  rms(total) = 0.10776E-01    rms(broyden)= 0.10766E-01
  rms(prec ) = 0.14178E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6261
  3.5851  2.4306  2.4306  1.1081  1.1081  0.9923  0.9923  0.9941  0.9941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46036.07260804
  -Hartree energ DENC   =    -78013.28770064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.71106031
  PAW double counting   =     81815.13133882   -81418.52954075
  entropy T*S    EENTRO =         0.01159739
  eigenvalues    EBANDS =     -5223.63976773
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.81323357 eV

  energy without entropy =     -845.82483096  energy(sigma->0) =     -845.81709937


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




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



 eigenvalue-minimisations  :  3165
 total energy-change (2. order) :-0.5400733E-02  (-0.1421314E-03)
 number of electron     560.0000213 magnetization 
 augmentation part       41.6940836 magnetization 

 Broyden mixing:
  rms(total) = 0.39939E-02    rms(broyden)= 0.39872E-02
  rms(prec ) = 0.58137E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7495
  5.1263  2.7828  2.4813  1.0867  1.0867  1.0969  1.0969  0.9347  0.9015  0.9015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46036.07260804
  -Hartree energ DENC   =    -78025.57235181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.74630179
  PAW double counting   =     81933.41626756   -81536.82252144
  entropy T*S    EENTRO =         0.01159746
  eigenvalues    EBANDS =     -5211.38770689
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.81863430 eV

  energy without entropy =     -845.83023176  energy(sigma->0) =     -845.82250012


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.2489141E-02  (-0.6740305E-04)
 number of electron     560.0000213 magnetization 
 augmentation part       41.6914664 magnetization 

 Broyden mixing:
  rms(total) = 0.40411E-02    rms(broyden)= 0.40387E-02
  rms(prec ) = 0.46965E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6922
  5.4371  2.7557  2.4812  1.0580  1.0580  0.9545  0.9545  1.0331  1.0331  0.9246
  0.9246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46036.07260804
  -Hartree energ DENC   =    -78030.76605168
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.75952072
  PAW double counting   =     81937.45390354   -81540.86596861
  entropy T*S    EENTRO =         0.01159749
  eigenvalues    EBANDS =     -5206.20390394
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.82112344 eV

  energy without entropy =     -845.83272094  energy(sigma->0) =     -845.82498928


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




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



 eigenvalue-minimisations  :  3138
 total energy-change (2. order) :-0.9790974E-03  (-0.1345832E-04)
 number of electron     560.0000213 magnetization 
 augmentation part       41.6923915 magnetization 

 Broyden mixing:
  rms(total) = 0.23952E-02    rms(broyden)= 0.23943E-02
  rms(prec ) = 0.29722E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7615
  5.8712  2.7369  2.4709  1.4936  1.4936  1.1014  1.1014  0.9053  0.9771  0.9771
  1.0045  1.0045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46036.07260804
  -Hartree energ DENC   =    -78031.42752410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.75223692
  PAW double counting   =     81925.02220012   -81528.43235928
  entropy T*S    EENTRO =         0.01159749
  eigenvalues    EBANDS =     -5205.53803273
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.82210254 eV

  energy without entropy =     -845.83370003  energy(sigma->0) =     -845.82596837


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




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



 eigenvalue-minimisations  :  2868
 total energy-change (2. order) :-0.1135920E-02  (-0.5454119E-05)
 number of electron     560.0000213 magnetization 
 augmentation part       41.6924090 magnetization 

 Broyden mixing:
  rms(total) = 0.11698E-02    rms(broyden)= 0.11691E-02
  rms(prec ) = 0.15984E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8616
  7.1025  3.1438  2.5190  2.2761  0.9631  0.9631  1.1669  1.1669  1.0059  1.0059
  1.0108  1.0108  0.8662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46036.07260804
  -Hartree energ DENC   =    -78032.18386181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.74915435
  PAW double counting   =     81914.69029009   -81518.10205684
  entropy T*S    EENTRO =         0.01159749
  eigenvalues    EBANDS =     -5204.77814078
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.82323846 eV

  energy without entropy =     -845.83483595  energy(sigma->0) =     -845.82710429


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




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



 eigenvalue-minimisations  :  2463
 total energy-change (2. order) :-0.6465756E-03  (-0.3013090E-05)
 number of electron     560.0000213 magnetization 
 augmentation part       41.6925389 magnetization 

 Broyden mixing:
  rms(total) = 0.10183E-02    rms(broyden)= 0.10180E-02
  rms(prec ) = 0.11785E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8599
  7.3454  3.2165  2.4811  2.4251  1.2976  1.2976  1.0065  1.0065  1.0447  1.0447
  0.9077  0.9077  1.0289  1.0289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46036.07260804
  -Hartree energ DENC   =    -78032.70822656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.74506795
  PAW double counting   =     81911.50926262   -81514.92220466
  entropy T*S    EENTRO =         0.01159750
  eigenvalues    EBANDS =     -5204.24916092
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.82388504 eV

  energy without entropy =     -845.83548254  energy(sigma->0) =     -845.82775087


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




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



 eigenvalue-minimisations  :  2490
 total energy-change (2. order) :-0.1587350E-03  (-0.2726410E-05)
 number of electron     560.0000213 magnetization 
 augmentation part       41.6924926 magnetization 

 Broyden mixing:
  rms(total) = 0.68875E-03    rms(broyden)= 0.68785E-03
  rms(prec ) = 0.78649E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8367
  7.5689  3.3522  2.6126  2.4544  1.1206  1.1206  1.2181  1.2181  1.0878  1.0878
  0.9225  0.9398  0.9398  0.9537  0.9537

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46036.07260804
  -Hartree energ DENC   =    -78032.74489568
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.74586937
  PAW double counting   =     81909.79018186   -81513.20267977
  entropy T*S    EENTRO =         0.01159751
  eigenvalues    EBANDS =     -5204.21389609
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.82404377 eV

  energy without entropy =     -845.83564128  energy(sigma->0) =     -845.82790961


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




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



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.7277281E-04  (-0.5263331E-06)
 number of electron     560.0000213 magnetization 
 augmentation part       41.6925979 magnetization 

 Broyden mixing:
  rms(total) = 0.38326E-03    rms(broyden)= 0.38308E-03
  rms(prec ) = 0.45445E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8827
  7.8375  3.8201  2.7037  2.4826  1.5534  1.5534  1.1162  1.1162  0.9987  0.9987
  1.1063  1.1063  0.9420  0.9420  0.9897  0.8567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46036.07260804
  -Hartree energ DENC   =    -78032.73816808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.74524360
  PAW double counting   =     81908.93510294   -81512.34697814
  entropy T*S    EENTRO =         0.01159750
  eigenvalues    EBANDS =     -5204.22069340
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.82411655 eV

  energy without entropy =     -845.83571405  energy(sigma->0) =     -845.82798238


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




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



 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.5186789E-04  (-0.5054997E-06)
 number of electron     560.0000213 magnetization 
 augmentation part       41.6925605 magnetization 

 Broyden mixing:
  rms(total) = 0.27543E-03    rms(broyden)= 0.27517E-03
  rms(prec ) = 0.30899E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8933
  8.1315  4.3670  2.8530  2.4895  1.5851  1.3847  1.3847  1.0672  1.0672  0.9780
  0.9780  1.1394  1.0256  1.0256  0.9156  0.8968  0.8968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46036.07260804
  -Hartree energ DENC   =    -78032.75291881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.74609182
  PAW double counting   =     81909.28027446   -81512.69175358
  entropy T*S    EENTRO =         0.01159751
  eigenvalues    EBANDS =     -5204.20723883
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.82416841 eV

  energy without entropy =     -845.83576592  energy(sigma->0) =     -845.82803425


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




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



 eigenvalue-minimisations  :  2013
 total energy-change (2. order) :-0.1078682E-04  (-0.2663590E-06)
 number of electron     560.0000213 magnetization 
 augmentation part       41.6925132 magnetization 

 Broyden mixing:
  rms(total) = 0.32246E-03    rms(broyden)= 0.32240E-03
  rms(prec ) = 0.34410E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8869
  8.1539  4.5940  2.9086  2.5142  2.0432  1.1950  1.1950  1.3398  1.3398  0.9918
  0.9918  1.0575  1.0575  1.0477  1.0477  0.8755  0.8755  0.7355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46036.07260804
  -Hartree energ DENC   =    -78032.75695710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.74681573
  PAW double counting   =     81909.73448982   -81513.14586348
  entropy T*S    EENTRO =         0.01159751
  eigenvalues    EBANDS =     -5204.20404071
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.82417920 eV

  energy without entropy =     -845.83577671  energy(sigma->0) =     -845.82804504


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




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



 eigenvalue-minimisations  :  1959
 total energy-change (2. order) :-0.3904956E-05  (-0.1195210E-06)
 number of electron     560.0000213 magnetization 
 augmentation part       41.6925132 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46036.07260804
  -Hartree energ DENC   =    -78032.74955001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.74699836
  PAW double counting   =     81910.24755887   -81513.65890175
  entropy T*S    EENTRO =         0.01159751
  eigenvalues    EBANDS =     -5204.21166512
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.82418311 eV

  energy without entropy =     -845.83578061  energy(sigma->0) =     -845.82804894


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




 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 -90.1758       2 -90.2235       3 -90.0029       4 -89.9892       5 -89.9234
       6 -90.2020       7 -90.2712       8 -90.0752       9 -90.1730      10 -90.1599
      11 -89.9685      12 -90.2667      13 -90.1920      14 -90.1168      15 -90.3151
      16 -90.2026      17 -90.9200      18 -90.0023      19 -90.1956      20 -90.1715
      21 -90.2074      22 -90.1140      23 -90.1035      24 -90.3336      25 -89.9867
      26 -90.3981      27 -90.1697      28 -91.0226      29 -90.5559      30 -90.3821
      31 -90.3048      32 -75.5055      33 -76.1534      34 -76.1032      35 -75.8019
      36 -76.5191      37 -75.9612      38 -76.0993      39 -75.8891      40 -76.0699
      41 -76.0344      42 -76.0769      43 -75.5129      44 -76.0887      45 -76.0681
      46 -76.0949      47 -76.4286      48 -75.5309      49 -75.8591      50 -76.0601
      51 -76.0835      52 -76.5027      53 -76.0775      54 -76.1131      55 -76.0162
      56 -76.0615      57 -76.1688      58 -76.0606      59 -76.1990      60 -76.0260
      61 -75.9896      62 -76.2187      63 -75.5352      64 -76.3340      65 -76.0874
      66 -76.6408      67 -76.5645      68 -76.2606      69 -76.0664      70 -76.3421
      71 -76.0793      72 -76.1533      73 -76.0611      74 -76.3189      75 -76.1579
      76 -76.3925      77 -76.1842      78 -75.9960      79 -75.5596      80 -75.9552
      81 -76.0505      82 -76.2429      83 -76.5617      84 -76.0850      85 -76.1082
      86 -76.6827      87 -76.0611      88 -76.3265      89 -76.0476      90 -76.2420
      91 -76.0756      92 -75.7794      93 -76.0950      94 -76.6592      95 -75.9338
      96 -76.1645      97 -75.9449      98 -76.1621      99 -75.9739     100 -74.8968
     101 -76.0061     102 -38.9934     103 -40.7443     104 -39.0325     105 -40.7206
     106 -39.0045     107 -40.7782     108 -39.0373     109 -40.7788     110 -40.1227
     111 -40.0491     112 -40.2742     113 -40.0108     114 -40.0098     115 -39.4625
     116 -40.4429     117 -39.7395
 
 
 
 E-fermi :  -1.4430     XC(G=0):  -6.1303     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1191      2.00000
      2     -21.7523      2.00000
      3     -21.6862      2.00000
      4     -21.5704      2.00000
      5     -21.4834      2.00000
      6     -21.4421      2.00000
      7     -21.4130      2.00000
      8     -21.3774      2.00000
      9     -21.3707      2.00000
     10     -21.3627      2.00000
     11     -21.3610      2.00000
     12     -21.2840      2.00000
     13     -21.2170      2.00000
     14     -21.1638      2.00000
     15     -21.0494      2.00000
     16     -20.9384      2.00000
     17     -20.9076      2.00000
     18     -20.8890      2.00000
     19     -20.8766      2.00000
     20     -20.8646      2.00000
     21     -20.8577      2.00000
     22     -20.8177      2.00000
     23     -20.8115      2.00000
     24     -20.6896      2.00000
     25     -20.5376      2.00000
     26     -20.4403      2.00000
     27     -20.4250      2.00000
     28     -20.4161      2.00000
     29     -20.3752      2.00000
     30     -20.3708      2.00000
     31     -20.3632      2.00000
     32     -20.3316      2.00000
     33     -20.1791      2.00000
     34     -20.1739      2.00000
     35     -20.1429      2.00000
     36     -20.1297      2.00000
     37     -20.0838      2.00000
     38     -20.0617      2.00000
     39     -20.0171      2.00000
     40     -20.0009      2.00000
     41     -19.9604      2.00000
     42     -19.9357      2.00000
     43     -19.9061      2.00000
     44     -19.8972      2.00000
     45     -19.8598      2.00000
     46     -19.8399      2.00000
     47     -19.8224      2.00000
     48     -19.8113      2.00000
     49     -19.8047      2.00000
     50     -19.7901      2.00000
     51     -19.7807      2.00000
     52     -19.7700      2.00000
     53     -19.7652      2.00000
     54     -19.7460      2.00000
     55     -19.7432      2.00000
     56     -19.7239      2.00000
     57     -19.7147      2.00000
     58     -19.7081      2.00000
     59     -19.7027      2.00000
     60     -19.6978      2.00000
     61     -19.6819      2.00000
     62     -19.6727      2.00000
     63     -19.6539      2.00000
     64     -19.6328      2.00000
     65     -19.6065      2.00000
     66     -19.5927      2.00000
     67     -19.5869      2.00000
     68     -19.4935      2.00000
     69     -19.3093      2.00000
     70     -19.0453      2.00000
     71     -11.5947      2.00000
     72     -11.1697      2.00000
     73     -10.9525      2.00000
     74     -10.9374      2.00000
     75     -10.8521      2.00000
     76     -10.7752      2.00000
     77     -10.7662      2.00000
     78     -10.7187      2.00000
     79     -10.6581      2.00000
     80     -10.6197      2.00000
     81     -10.3331      2.00000
     82     -10.0777      2.00000
     83     -10.0355      2.00000
     84     -10.0135      2.00000
     85      -9.8557      2.00000
     86      -9.7974      2.00000
     87      -9.7596      2.00000
     88      -9.7396      2.00000
     89      -9.7007      2.00000
     90      -9.6433      2.00000
     91      -9.5176      2.00000
     92      -9.4510      2.00000
     93      -9.0622      2.00000
     94      -8.9909      2.00000
     95      -8.9703      2.00000
     96      -8.8635      2.00000
     97      -8.8559      2.00000
     98      -8.7887      2.00000
     99      -8.7467      2.00000
    100      -8.6410      2.00000
    101      -8.6371      2.00000
    102      -8.5816      2.00000
    103      -8.4914      2.00000
    104      -8.2820      2.00000
    105      -8.2140      2.00000
    106      -8.1629      2.00000
    107      -8.1200      2.00000
    108      -8.0998      2.00000
    109      -8.0842      2.00000
    110      -8.0499      2.00000
    111      -8.0445      2.00000
    112      -7.9771      2.00000
    113      -7.9535      2.00000
    114      -7.9430      2.00000
    115      -7.9016      2.00000
    116      -7.8784      2.00000
    117      -7.8702      2.00000
    118      -7.8188      2.00000
    119      -7.8009      2.00000
    120      -7.7682      2.00000
    121      -7.7282      2.00000
    122      -7.6785      2.00000
    123      -7.6641      2.00000
    124      -7.6304      2.00000
    125      -7.6215      2.00000
    126      -7.5940      2.00000
    127      -7.5550      2.00000
    128      -7.5369      2.00000
    129      -7.5056      2.00000
    130      -7.4625      2.00000
    131      -7.4316      2.00000
    132      -7.4130      2.00000
    133      -7.3992      2.00000
    134      -7.3710      2.00000
    135      -7.3681      2.00000
    136      -7.2700      2.00000
    137      -7.1910      2.00000
    138      -6.9627      2.00000
    139      -6.8750      2.00000
    140      -6.7733      2.00000
    141      -6.6558      2.00000
    142      -6.2754      2.00000
    143      -6.0040      2.00000
    144      -5.8947      2.00000
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    148      -5.5959      2.00000
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    150      -5.4941      2.00000
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    152      -5.4302      2.00000
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    154      -5.3917      2.00000
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    156      -5.3413      2.00000
    157      -5.3315      2.00000
    158      -5.2821      2.00000
    159      -5.2596      2.00000
    160      -5.2544      2.00000
    161      -5.2169      2.00000
    162      -5.1993      2.00000
    163      -5.1780      2.00000
    164      -5.1662      2.00000
    165      -5.1540      2.00000
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    167      -5.0546      2.00000
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    180      -4.7340      2.00000
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    184      -4.6455      2.00000
    185      -4.6124      2.00000
    186      -4.6011      2.00000
    187      -4.5950      2.00000
    188      -4.5753      2.00000
    189      -4.5450      2.00000
    190      -4.5076      2.00000
    191      -4.4936      2.00000
    192      -4.4888      2.00000
    193      -4.4788      2.00000
    194      -4.4303      2.00000
    195      -4.3958      2.00000
    196      -4.3633      2.00000
    197      -4.3540      2.00000
    198      -4.3410      2.00000
    199      -4.2861      2.00000
    200      -4.2543      2.00000
    201      -4.2456      2.00000
    202      -4.2195      2.00000
    203      -4.2029      2.00000
    204      -4.1921      2.00000
    205      -4.1865      2.00000
    206      -4.1711      2.00000
    207      -4.1513      2.00000
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    210      -4.0528      2.00000
    211      -4.0447      2.00000
    212      -4.0071      2.00000
    213      -3.9856      2.00000
    214      -3.9544      2.00000
    215      -3.9499      2.00000
    216      -3.9067      2.00000
    217      -3.9021      2.00000
    218      -3.8811      2.00000
    219      -3.8503      2.00000
    220      -3.8369      2.00000
    221      -3.8010      2.00000
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    224      -3.7055      2.00000
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    229      -3.6190      2.00000
    230      -3.6005      2.00000
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    232      -3.5274      2.00000
    233      -3.5033      2.00000
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    236      -3.4629      2.00000
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    238      -3.4353      2.00000
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    240      -3.3793      2.00000
    241      -3.3575      2.00000
    242      -3.3410      2.00000
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    244      -3.2562      2.00000
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    250      -3.1544      2.00000
    251      -3.1311      2.00000
    252      -3.1153      2.00000
    253      -3.0919      2.00000
    254      -3.0628      2.00000
    255      -3.0514      2.00000
    256      -3.0375      2.00000
    257      -3.0210      2.00000
    258      -3.0123      2.00000
    259      -2.9764      2.00000
    260      -2.9669      2.00000
    261      -2.9458      2.00000
    262      -2.9293      2.00000
    263      -2.9090      2.00000
    264      -2.8871      2.00000
    265      -2.8226      2.00000
    266      -2.8147      2.00000
    267      -2.7800      2.00000
    268      -2.7602      2.00000
    269      -2.7503      2.00000
    270      -2.6994      2.00000
    271      -2.6640      2.00000
    272      -2.6236      2.00000
    273      -2.5933      2.00000
    274      -2.5784      2.00000
    275      -2.5606      2.00000
    276      -2.5368      2.00000
    277      -2.5212      2.00000
    278      -2.4612      2.00000
    279      -2.2672      2.00000
    280      -1.6126      2.00267
    281       2.7155     -0.00000
    282       3.0767     -0.00000
    283       3.6731     -0.00000
    284       4.0802      0.00000
    285       4.3449      0.00000
    286       4.3701      0.00000
    287       4.5173      0.00000
    288       4.6560      0.00000
    289       4.6858      0.00000
    290       4.8773      0.00000
    291       4.9879      0.00000
    292       5.0683      0.00000
    293       5.1018      0.00000
    294       5.2393      0.00000
    295       5.2658      0.00000
    296       5.3591      0.00000
    297       5.3912      0.00000
    298       5.4111      0.00000
    299       5.5257      0.00000
    300       5.5561      0.00000
    301       5.6461      0.00000
    302       5.7276      0.00000
    303       5.7973      0.00000
    304       5.8593      0.00000
    305       5.8843      0.00000
    306       5.9663      0.00000
    307       6.0275      0.00000
    308       6.0972      0.00000
    309       6.1358      0.00000
    310       6.2010      0.00000
    311       6.2040      0.00000
    312       6.2476      0.00000
    313       6.3452      0.00000
    314       6.3642      0.00000
    315       6.3875      0.00000
    316       6.4341      0.00000
    317       6.4674      0.00000
    318       6.4972      0.00000
    319       6.5262      0.00000
    320       6.5500      0.00000
    321       6.5973      0.00000
    322       6.6150      0.00000
    323       6.6223      0.00000
    324       6.6671      0.00000
    325       6.7053      0.00000
    326       6.7217      0.00000
    327       6.7660      0.00000
    328       6.7832      0.00000
    329       6.8153      0.00000
    330       6.8402      0.00000
    331       6.8806      0.00000
    332       6.8995      0.00000
    333       6.9452      0.00000
    334       6.9570      0.00000
    335       7.0049      0.00000
    336       7.0339      0.00000
    337       7.0694      0.00000
    338       7.0956      0.00000
    339       7.1362      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.0980      2.00000
      2     -21.7345      2.00000
      3     -21.6605      2.00000
      4     -21.6054      2.00000
      5     -21.5297      2.00000
      6     -21.4955      2.00000
      7     -21.4268      2.00000
      8     -21.3353      2.00000
      9     -21.3243      2.00000
     10     -21.3180      2.00000
     11     -21.2930      2.00000
     12     -21.2594      2.00000
     13     -21.2520      2.00000
     14     -21.2112      2.00000
     15     -21.1606      2.00000
     16     -21.1457      2.00000
     17     -20.9941      2.00000
     18     -20.9513      2.00000
     19     -20.8481      2.00000
     20     -20.8105      2.00000
     21     -20.7853      2.00000
     22     -20.6988      2.00000
     23     -20.6596      2.00000
     24     -20.5854      2.00000
     25     -20.5742      2.00000
     26     -20.5031      2.00000
     27     -20.4947      2.00000
     28     -20.4411      2.00000
     29     -20.3911      2.00000
     30     -20.3382      2.00000
     31     -20.2581      2.00000
     32     -20.2266      2.00000
     33     -20.2241      2.00000
     34     -20.1854      2.00000
     35     -20.1543      2.00000
     36     -20.1122      2.00000
     37     -20.0641      2.00000
     38     -20.0533      2.00000
     39     -19.9921      2.00000
     40     -19.9730      2.00000
     41     -19.9653      2.00000
     42     -19.9328      2.00000
     43     -19.9215      2.00000
     44     -19.8895      2.00000
     45     -19.8807      2.00000
     46     -19.8447      2.00000
     47     -19.8288      2.00000
     48     -19.8193      2.00000
     49     -19.8093      2.00000
     50     -19.8020      2.00000
     51     -19.7879      2.00000
     52     -19.7784      2.00000
     53     -19.7715      2.00000
     54     -19.7608      2.00000
     55     -19.7434      2.00000
     56     -19.7404      2.00000
     57     -19.7307      2.00000
     58     -19.7249      2.00000
     59     -19.7106      2.00000
     60     -19.7039      2.00000
     61     -19.6924      2.00000
     62     -19.6875      2.00000
     63     -19.6698      2.00000
     64     -19.6240      2.00000
     65     -19.6040      2.00000
     66     -19.5904      2.00000
     67     -19.5885      2.00000
     68     -19.4951      2.00000
     69     -19.3087      2.00000
     70     -19.0455      2.00000
     71     -11.3617      2.00000
     72     -11.2825      2.00000
     73     -11.0366      2.00000
     74     -10.9854      2.00000
     75     -10.8564      2.00000
     76     -10.7573      2.00000
     77     -10.6002      2.00000
     78     -10.5900      2.00000
     79     -10.5840      2.00000
     80     -10.4730      2.00000
     81     -10.4447      2.00000
     82     -10.4173      2.00000
     83     -10.3888      2.00000
     84     -10.1581      2.00000
     85     -10.0243      2.00000
     86      -9.8294      2.00000
     87      -9.8070      2.00000
     88      -9.5925      2.00000
     89      -9.5351      2.00000
     90      -9.2308      2.00000
     91      -9.2047      2.00000
     92      -9.1129      2.00000
     93      -9.0971      2.00000
     94      -9.0727      2.00000
     95      -9.0307      2.00000
     96      -9.0244      2.00000
     97      -8.9989      2.00000
     98      -8.9097      2.00000
     99      -8.8307      2.00000
    100      -8.7698      2.00000
    101      -8.7215      2.00000
    102      -8.5384      2.00000
    103      -8.3800      2.00000
    104      -8.3132      2.00000
    105      -8.2895      2.00000
    106      -8.1555      2.00000
    107      -8.1121      2.00000
    108      -8.0835      2.00000
    109      -8.0639      2.00000
    110      -8.0555      2.00000
    111      -8.0088      2.00000
    112      -7.9850      2.00000
    113      -7.9358      2.00000
    114      -7.9195      2.00000
    115      -7.8951      2.00000
    116      -7.8860      2.00000
    117      -7.8451      2.00000
    118      -7.8204      2.00000
    119      -7.7772      2.00000
    120      -7.7538      2.00000
    121      -7.6915      2.00000
    122      -7.6652      2.00000
    123      -7.6583      2.00000
    124      -7.6168      2.00000
    125      -7.6123      2.00000
    126      -7.5721      2.00000
    127      -7.5635      2.00000
    128      -7.5449      2.00000
    129      -7.4897      2.00000
    130      -7.4765      2.00000
    131      -7.4487      2.00000
    132      -7.4230      2.00000
    133      -7.4173      2.00000
    134      -7.3941      2.00000
    135      -7.3819      2.00000
    136      -7.3276      2.00000
    137      -7.2807      2.00000
    138      -6.9552      2.00000
    139      -6.8348      2.00000
    140      -6.7516      2.00000
    141      -6.6444      2.00000
    142      -6.3216      2.00000
    143      -5.9975      2.00000
    144      -5.8229      2.00000
    145      -5.7758      2.00000
    146      -5.7497      2.00000
    147      -5.7295      2.00000
    148      -5.5818      2.00000
    149      -5.5602      2.00000
    150      -5.5032      2.00000
    151      -5.4572      2.00000
    152      -5.4473      2.00000
    153      -5.4272      2.00000
    154      -5.3931      2.00000
    155      -5.3368      2.00000
    156      -5.3091      2.00000
    157      -5.2886      2.00000
    158      -5.2598      2.00000
    159      -5.2457      2.00000
    160      -5.2242      2.00000
    161      -5.2005      2.00000
    162      -5.1655      2.00000
    163      -5.1604      2.00000
    164      -5.1246      2.00000
    165      -5.1079      2.00000
    166      -5.0879      2.00000
    167      -5.0755      2.00000
    168      -5.0397      2.00000
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    170      -4.9944      2.00000
    171      -4.9871      2.00000
    172      -4.9698      2.00000
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    174      -4.9228      2.00000
    175      -4.8887      2.00000
    176      -4.8573      2.00000
    177      -4.8082      2.00000
    178      -4.8008      2.00000
    179      -4.7671      2.00000
    180      -4.7357      2.00000
    181      -4.7278      2.00000
    182      -4.6790      2.00000
    183      -4.6569      2.00000
    184      -4.6521      2.00000
    185      -4.6254      2.00000
    186      -4.6108      2.00000
    187      -4.5728      2.00000
    188      -4.5530      2.00000
    189      -4.5267      2.00000
    190      -4.5099      2.00000
    191      -4.4839      2.00000
    192      -4.4694      2.00000
    193      -4.4349      2.00000
    194      -4.4083      2.00000
    195      -4.3652      2.00000
    196      -4.3381      2.00000
    197      -4.3268      2.00000
    198      -4.3121      2.00000
    199      -4.2804      2.00000
    200      -4.2549      2.00000
    201      -4.2133      2.00000
    202      -4.1909      2.00000
    203      -4.1814      2.00000
    204      -4.1725      2.00000
    205      -4.1628      2.00000
    206      -4.1408      2.00000
    207      -4.1193      2.00000
    208      -4.0937      2.00000
    209      -4.0680      2.00000
    210      -4.0467      2.00000
    211      -4.0333      2.00000
    212      -4.0213      2.00000
    213      -4.0152      2.00000
    214      -3.9889      2.00000
    215      -3.9600      2.00000
    216      -3.9307      2.00000
    217      -3.9070      2.00000
    218      -3.8672      2.00000
    219      -3.8575      2.00000
    220      -3.8425      2.00000
    221      -3.8294      2.00000
    222      -3.8036      2.00000
    223      -3.7827      2.00000
    224      -3.7601      2.00000
    225      -3.7193      2.00000
    226      -3.6948      2.00000
    227      -3.6662      2.00000
    228      -3.6474      2.00000
    229      -3.6329      2.00000
    230      -3.6227      2.00000
    231      -3.6019      2.00000
    232      -3.5584      2.00000
    233      -3.5393      2.00000
    234      -3.5199      2.00000
    235      -3.4981      2.00000
    236      -3.4733      2.00000
    237      -3.4587      2.00000
    238      -3.4333      2.00000
    239      -3.4178      2.00000
    240      -3.3531      2.00000
    241      -3.3386      2.00000
    242      -3.3108      2.00000
    243      -3.2585      2.00000
    244      -3.2437      2.00000
    245      -3.2305      2.00000
    246      -3.2062      2.00000
    247      -3.1916      2.00000
    248      -3.1811      2.00000
    249      -3.1518      2.00000
    250      -3.1417      2.00000
    251      -3.1177      2.00000
    252      -3.1009      2.00000
    253      -3.0874      2.00000
    254      -3.0662      2.00000
    255      -3.0602      2.00000
    256      -3.0293      2.00000
    257      -3.0142      2.00000
    258      -3.0015      2.00000
    259      -2.9910      2.00000
    260      -2.9484      2.00000
    261      -2.9458      2.00000
    262      -2.9094      2.00000
    263      -2.8848      2.00000
    264      -2.8780      2.00000
    265      -2.8273      2.00000
    266      -2.8129      2.00000
    267      -2.7995      2.00000
    268      -2.7653      2.00000
    269      -2.7137      2.00000
    270      -2.6935      2.00000
    271      -2.6733      2.00000
    272      -2.6555      2.00000
    273      -2.6105      2.00000
    274      -2.5820      2.00000
    275      -2.5731      2.00000
    276      -2.5624      2.00000
    277      -2.5415      2.00000
    278      -2.5065      2.00000
    279      -2.2723      2.00000
    280      -1.6102      1.99747
    281       3.0258     -0.00000
    282       3.5000     -0.00000
    283       3.5835     -0.00000
    284       3.7480     -0.00000
    285       4.0834      0.00000
    286       4.2081      0.00000
    287       4.5496      0.00000
    288       4.6343      0.00000
    289       4.6931      0.00000
    290       4.7723      0.00000
    291       4.8502      0.00000
    292       4.9010      0.00000
    293       5.0616      0.00000
    294       5.1336      0.00000
    295       5.2594      0.00000
    296       5.3727      0.00000
    297       5.4220      0.00000
    298       5.5520      0.00000
    299       5.5920      0.00000
    300       5.6180      0.00000
    301       5.7504      0.00000
    302       5.7595      0.00000
    303       5.8248      0.00000
    304       5.8870      0.00000
    305       5.9423      0.00000
    306       5.9830      0.00000
    307       6.0657      0.00000
    308       6.1106      0.00000
    309       6.1218      0.00000
    310       6.1747      0.00000
    311       6.2232      0.00000
    312       6.2478      0.00000
    313       6.3051      0.00000
    314       6.3668      0.00000
    315       6.3927      0.00000
    316       6.4451      0.00000
    317       6.4843      0.00000
    318       6.5160      0.00000
    319       6.5437      0.00000
    320       6.5656      0.00000
    321       6.6223      0.00000
    322       6.6444      0.00000
    323       6.6618      0.00000
    324       6.7160      0.00000
    325       6.7514      0.00000
    326       6.8053      0.00000
    327       6.8091      0.00000
    328       6.8186      0.00000
    329       6.8486      0.00000
    330       6.8669      0.00000
    331       6.8830      0.00000
    332       6.9177      0.00000
    333       6.9304      0.00000
    334       6.9487      0.00000
    335       6.9691      0.00000
    336       7.0116      0.00000
    337       7.0371      0.00000
    338       7.0614      0.00000
    339       7.0899      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.1050      2.00000
      2     -21.7084      2.00000
      3     -21.6452      2.00000
      4     -21.6208      2.00000
      5     -21.5429      2.00000
      6     -21.4725      2.00000
      7     -21.4433      2.00000
      8     -21.3326      2.00000
      9     -21.3013      2.00000
     10     -21.2865      2.00000
     11     -21.2827      2.00000
     12     -21.2603      2.00000
     13     -21.2410      2.00000
     14     -21.2328      2.00000
     15     -21.2118      2.00000
     16     -21.1809      2.00000
     17     -21.0628      2.00000
     18     -20.9519      2.00000
     19     -20.8788      2.00000
     20     -20.8070      2.00000
     21     -20.7052      2.00000
     22     -20.6617      2.00000
     23     -20.5933      2.00000
     24     -20.5583      2.00000
     25     -20.5398      2.00000
     26     -20.5216      2.00000
     27     -20.4946      2.00000
     28     -20.4900      2.00000
     29     -20.4154      2.00000
     30     -20.3582      2.00000
     31     -20.2857      2.00000
     32     -20.2652      2.00000
     33     -20.2503      2.00000
     34     -20.2180      2.00000
     35     -20.1325      2.00000
     36     -20.0738      2.00000
     37     -20.0688      2.00000
     38     -20.0148      2.00000
     39     -20.0064      2.00000
     40     -19.9763      2.00000
     41     -19.9584      2.00000
     42     -19.9235      2.00000
     43     -19.9134      2.00000
     44     -19.8829      2.00000
     45     -19.8667      2.00000
     46     -19.8365      2.00000
     47     -19.8262      2.00000
     48     -19.8189      2.00000
     49     -19.8067      2.00000
     50     -19.7915      2.00000
     51     -19.7852      2.00000
     52     -19.7720      2.00000
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    298       5.3780      0.00000
    299       5.4714      0.00000
    300       5.5406      0.00000
    301       5.6425      0.00000
    302       5.7568      0.00000
    303       5.8779      0.00000
    304       5.9796      0.00000
    305       6.0488      0.00000
    306       6.1437      0.00000
    307       6.1572      0.00000
    308       6.2294      0.00000
    309       6.2649      0.00000
    310       6.3011      0.00000
    311       6.3958      0.00000
    312       6.4104      0.00000
    313       6.4140      0.00000
    314       6.4356      0.00000
    315       6.4615      0.00000
    316       6.5113      0.00000
    317       6.5440      0.00000
    318       6.5913      0.00000
    319       6.6091      0.00000
    320       6.6202      0.00000
    321       6.6790      0.00000
    322       6.6883      0.00000
    323       6.7126      0.00000
    324       6.7631      0.00000
    325       6.7998      0.00000
    326       6.8148      0.00000
    327       6.8474      0.00000
    328       6.8637      0.00000
    329       6.8861      0.00000
    330       6.9044      0.00000
    331       6.9315      0.00000
    332       6.9655      0.00000
    333       6.9736      0.00000
    334       6.9803      0.00000
    335       6.9982      0.00000
    336       7.0234      0.00000
    337       7.0559      0.00000
    338       7.1052      0.00000
    339       7.1466      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
 19.194  26.785  -0.002  -0.001  -0.001  -0.004  -0.002  -0.002
 26.785  37.381  -0.003  -0.001  -0.002  -0.005  -0.003  -0.003
 -0.002  -0.003   4.281  -0.000   0.000   7.984  -0.000   0.000
 -0.001  -0.001  -0.000   4.281  -0.000  -0.000   7.983  -0.000
 -0.001  -0.002   0.000  -0.000   4.281   0.000  -0.000   7.984
 -0.004  -0.005   7.984  -0.000   0.000  14.899  -0.001   0.000
 -0.002  -0.003  -0.000   7.983  -0.000  -0.001  14.899  -0.001
 -0.002  -0.003   0.000  -0.000   7.984   0.000  -0.001  14.899
 total augmentation occupancy for first ion, spin component:           1
 13.355  -7.077   0.198   0.008   0.074  -0.081  -0.005  -0.032
 -7.077   3.881  -0.116  -0.003  -0.041   0.046   0.003   0.019
  0.198  -0.116   5.979   0.059  -0.118  -1.968  -0.015   0.046
  0.008  -0.003   0.059   6.440   0.020  -0.015  -2.147  -0.009
  0.074  -0.041  -0.118   0.020   5.975   0.046  -0.009  -1.965
 -0.081   0.046  -1.968  -0.015   0.046   0.667   0.005  -0.018
 -0.005   0.003  -0.015  -2.147  -0.009   0.005   0.736   0.003
 -0.032   0.019   0.046  -0.009  -1.965  -0.018   0.003   0.666


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   483.59719   483.59719   483.59719
  Ewald   57490.44842 57401.64087-68856.20520   -38.39639   350.69672  -122.73959
  Hartree 67566.96169 67186.91157-56721.10453    12.54962   342.88506   -27.69442
  E(xc)   -2610.61278 -2609.08413 -2610.06744     0.71613    -0.14203    -0.22142
  Local  ************************117691.21572    47.68629  -699.05019   108.45381
  n-local  -805.24848  -797.01470  -783.42252   -10.12463    -1.08607    -4.49142
  augment   337.12587   332.03583   329.10186    -0.12429     0.47268     3.00493
  Kinetic 10553.09163 10470.89862 10421.82969    -3.58166     5.84407    44.63714
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -18.7790287    -27.3727179    -45.0552297      8.7250635     -0.3797582      0.9490252
  in kB      -13.5254383    -19.7149711    -32.4506524      6.2841540     -0.2735177      0.6835275
  external PRESSURE =     -21.8970206 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
 -----------------------------------------------------------------------------------------------
   0.455E+01 0.107E+02 0.734E+02   -.410E+01 -.988E+01 -.732E+02   -.449E+00 -.744E+00 -.104E+00   -.121E-03 -.158E-03 0.134E-05
   0.232E+01 0.769E+01 0.231E+03   -.246E+01 -.748E+01 -.231E+03   0.715E-01 -.271E+00 -.382E+00   0.186E-04 -.359E-04 0.202E-03
   0.422E+02 0.555E+02 -.455E+03   -.420E+02 -.565E+02 0.456E+03   -.256E+00 0.977E+00 -.178E-01   -.192E-03 -.135E-03 0.338E-03
   0.225E+01 -.919E+01 0.508E+03   -.258E+01 0.118E+02 -.509E+03   0.319E+00 -.269E+01 0.140E+01   0.103E-03 -.341E-03 0.320E-03
   0.158E+02 -.104E+01 -.779E+02   -.133E+02 0.203E+01 0.784E+02   -.237E+01 -.542E+00 -.667E+00   -.266E-03 -.124E-03 -.638E-04
   0.817E+01 0.273E+00 0.375E+03   -.798E+01 -.104E+00 -.375E+03   -.191E+00 -.155E+00 0.227E+00   -.120E-03 -.748E-04 0.412E-03
   -.951E+01 0.152E+01 -.219E+03   0.304E+01 0.181E+00 0.219E+03   0.640E+01 -.197E+01 -.102E+01   0.117E-03 -.269E-03 0.963E-04
   -.163E+00 0.313E+00 0.747E+02   0.530E-01 -.482E+00 -.744E+02   0.577E-02 -.312E-01 -.350E-01   -.638E-04 0.969E-04 0.114E-05
   -.327E+00 0.573E+01 0.228E+03   0.225E+00 -.537E+01 -.227E+03   0.823E-01 -.353E+00 -.314E+00   0.338E-04 0.330E-04 0.212E-03
   0.253E+02 -.603E+02 -.452E+03   -.280E+02 0.598E+02 0.450E+03   0.285E+01 0.641E+00 0.277E+01   0.137E-04 0.175E-03 0.749E-03
   0.303E+01 -.145E+02 0.509E+03   -.328E+01 0.171E+02 -.511E+03   0.246E+00 -.262E+01 0.155E+01   0.843E-04 0.352E-05 0.239E-03
   0.110E+02 0.251E+01 -.102E+03   -.105E+02 -.293E+01 0.102E+03   -.199E+00 0.255E+00 0.776E+00   -.229E-03 0.746E-04 0.121E-03
   0.664E+01 -.218E+01 0.374E+03   -.657E+01 0.217E+01 -.374E+03   -.720E-01 -.332E-01 0.306E+00   -.112E-03 0.138E-03 0.369E-03
   0.343E+01 0.172E+02 -.268E+03   -.267E+01 -.161E+02 0.270E+03   -.762E+00 -.106E+01 -.128E+01   -.603E-04 0.249E-03 0.100E-03
   -.375E+01 -.181E+01 0.811E+02   0.382E+01 0.139E+01 -.814E+02   -.419E-01 0.389E+00 0.183E+00   0.448E-04 -.786E-04 0.108E-03
   -.648E+01 0.631E+01 0.227E+03   0.647E+01 -.601E+01 -.227E+03   0.776E-01 -.320E+00 0.170E+00   0.110E-04 -.351E-04 0.263E-03
   -.434E+02 0.900E+02 -.491E+03   0.404E+02 -.857E+02 0.489E+03   0.298E+01 -.422E+01 0.217E+01   0.199E-04 -.981E-04 0.298E-03
   -.578E+01 -.439E+01 0.511E+03   0.539E+01 0.716E+01 -.512E+03   0.444E+00 -.278E+01 0.151E+01   0.916E-04 -.371E-03 0.440E-03
   0.136E+01 -.165E+02 -.658E+02   -.210E+01 0.176E+02 0.656E+02   0.529E+00 -.295E+00 0.117E+00   0.251E-03 -.172E-03 -.984E-04
   -.127E+01 0.689E+00 0.381E+03   0.131E+01 -.682E+00 -.380E+03   -.150E-01 0.303E-01 -.398E+00   0.869E-04 -.108E-03 0.403E-03
   -.766E+01 -.232E+02 -.229E+03   0.106E+02 0.229E+02 0.227E+03   -.297E+01 0.338E+00 0.147E+01   -.464E-04 -.354E-03 0.261E-03
   -.287E+01 -.825E+01 0.748E+02   0.269E+01 0.730E+01 -.743E+02   0.129E+00 0.892E+00 -.290E+00   0.331E-04 0.121E-03 -.737E-05
   0.915E-02 0.457E+01 0.232E+03   0.359E+00 -.434E+01 -.232E+03   -.306E+00 -.197E+00 0.181E+00   -.238E-05 0.237E-04 0.251E-03
   -.278E+02 -.681E+02 -.457E+03   0.240E+02 0.702E+02 0.462E+03   0.420E+01 -.185E+01 -.534E+01   0.778E-04 0.359E-04 0.382E-03
   -.653E+01 -.676E+01 0.512E+03   0.600E+01 0.955E+01 -.513E+03   0.569E+00 -.278E+01 0.152E+01   0.110E-03 0.144E-04 0.406E-03
   -.378E+01 0.307E+01 -.103E+03   0.285E+01 -.456E+01 0.102E+03   0.137E+01 0.850E+00 0.240E+01   0.252E-03 0.130E-03 0.108E-03
   -.266E+01 -.644E+01 0.385E+03   0.245E+01 0.607E+01 -.385E+03   0.211E+00 0.377E+00 -.143E+00   0.741E-04 0.140E-03 0.389E-03
   -.239E+02 0.197E+02 -.282E+03   0.212E+02 -.198E+02 0.281E+03   0.272E+01 0.616E-01 0.882E+00   -.752E-05 0.245E-03 0.247E-03
   -.265E+02 0.236E+02 -.551E+03   0.297E+02 -.232E+02 0.548E+03   -.334E+01 -.474E+00 0.266E+01   -.123E-03 -.199E-03 0.670E-03
   -.158E+02 0.625E+02 -.577E+03   0.121E+02 -.614E+02 0.573E+03   0.361E+01 -.110E+01 0.339E+01   0.428E-03 -.379E-03 0.330E-03
   0.335E+02 -.245E+02 -.550E+03   -.252E+02 0.224E+02 0.553E+03   -.771E+01 0.179E+01 -.264E+01   0.534E-04 0.992E-04 0.221E-03
   0.762E+02 -.480E+02 0.903E+03   -.961E+02 0.411E+02 -.928E+03   0.198E+02 0.690E+01 0.255E+02   0.141E-03 0.261E-04 0.581E-04
   0.516E+02 -.259E+02 -.115E+03   -.620E+02 0.381E+02 0.128E+03   0.103E+02 -.122E+02 -.130E+02   -.249E-03 -.416E-04 -.317E-04
   0.108E+03 0.535E+01 0.457E+03   -.132E+03 -.707E+01 -.457E+03   0.240E+02 0.175E+01 -.425E+00   -.703E-04 -.142E-03 0.517E-03
   0.841E+02 0.986E+02 -.343E+03   -.928E+02 -.109E+03 0.324E+03   0.862E+01 0.102E+02 0.193E+02   -.263E-04 -.250E-03 0.259E-03
   -.381E+02 0.794E+02 0.863E+03   0.315E+02 -.109E+03 -.848E+03   0.656E+01 0.291E+02 -.146E+02   -.105E-03 -.697E-03 0.769E-04
   -.626E+02 -.290E+02 0.690E+02   0.810E+02 0.386E+02 -.778E+02   -.185E+02 -.973E+01 0.873E+01   -.278E-03 -.180E-03 -.793E-04
   -.857E+02 0.659E+01 0.447E+03   0.107E+03 -.916E+01 -.447E+03   -.211E+02 0.248E+01 -.232E+00   -.705E-04 -.313E-04 0.659E-03
   0.203E+02 -.221E+02 -.622E+03   -.106E+02 0.804E+01 0.640E+03   -.967E+01 0.141E+02 -.172E+02   -.894E-07 -.231E-04 0.388E-03
   0.168E+02 0.975E+02 0.708E+03   -.205E+02 -.120E+03 -.712E+03   0.371E+01 0.230E+02 0.420E+01   -.140E-03 -.224E-03 0.774E-03
   0.631E+02 -.670E+01 -.939E+02   -.780E+02 0.308E+01 0.783E+02   0.144E+02 0.301E+01 0.171E+02   0.296E-03 -.198E-03 -.151E-03
   0.167E+02 -.937E+02 0.641E+03   -.185E+02 0.115E+03 -.636E+03   0.173E+01 -.212E+02 -.460E+01   -.168E-03 -.688E-04 0.693E-03
   0.473E+02 -.818E+02 -.323E+03   -.525E+02 0.978E+02 0.338E+03   0.517E+01 -.160E+02 -.154E+02   -.235E-03 -.306E-03 -.206E-03
   -.215E+02 0.973E+02 0.159E+03   0.283E+02 -.119E+03 -.150E+03   -.677E+01 0.217E+02 -.916E+01   -.478E-04 -.161E-04 0.383E-04
   0.786E+02 0.886E+02 -.860E+03   -.816E+02 -.726E+02 0.891E+03   0.311E+01 -.161E+02 -.304E+02   -.409E-03 0.172E-03 0.491E-03
   -.256E+02 -.455E+02 0.303E+03   0.321E+02 0.587E+02 -.313E+03   -.656E+01 -.132E+02 0.105E+02   -.497E-04 -.139E-03 0.246E-03
   -.586E+02 0.115E+03 -.939E+03   0.627E+02 -.122E+03 0.961E+03   -.418E+01 0.728E+01 -.221E+02   -.407E-04 -.136E-03 0.998E-03
   0.895E+02 -.470E+02 0.892E+03   -.116E+03 0.425E+02 -.912E+03   0.262E+02 0.447E+01 0.203E+02   0.241E-03 -.153E-03 0.587E-03
   0.726E+02 -.444E+02 -.691E+02   -.881E+02 0.535E+02 0.785E+02   0.152E+02 -.898E+01 -.980E+01   -.129E-03 -.159E-05 -.187E-03
   0.103E+03 -.249E+00 0.455E+03   -.127E+03 -.122E+01 -.455E+03   0.241E+02 0.154E+01 -.605E+00   -.201E-04 0.109E-03 0.561E-03
   -.730E+02 -.668E+01 -.430E+03   0.915E+02 -.578E+01 0.417E+03   -.185E+02 0.124E+02 0.128E+02   -.207E-05 0.349E-03 0.250E-03
   -.461E+02 0.852E+02 0.861E+03   0.403E+02 -.114E+03 -.845E+03   0.585E+01 0.288E+02 -.160E+02   -.145E-03 0.208E-03 0.233E-03
   -.512E+02 -.409E+02 0.597E+02   0.657E+02 0.515E+02 -.706E+02   -.145E+02 -.105E+02 0.108E+02   -.196E-03 0.128E-03 -.336E-04
   -.892E+02 0.382E+01 0.447E+03   0.111E+03 -.554E+01 -.446E+03   -.219E+02 0.166E+01 -.369E+00   -.692E-04 0.432E-04 0.575E-03
   -.667E+02 0.721E+02 -.701E+03   0.869E+02 -.802E+02 0.718E+03   -.202E+02 0.832E+01 -.173E+02   0.154E-03 0.133E-03 0.300E-03
   0.100E+02 0.949E+02 0.694E+03   -.123E+02 -.118E+03 -.696E+03   0.226E+01 0.232E+02 0.230E+01   -.134E-03 0.238E-03 0.787E-03
   0.448E+02 0.279E+02 -.142E+03   -.561E+02 -.317E+02 0.124E+03   0.116E+02 0.387E+01 0.171E+02   0.176E-03 0.184E-03 -.762E-04
   0.183E+02 -.985E+02 0.647E+03   -.199E+02 0.120E+03 -.643E+03   0.160E+01 -.211E+02 -.394E+01   -.200E-03 0.215E-03 0.516E-03
   0.593E+02 0.816E+01 -.401E+03   -.711E+02 -.607E+01 0.418E+03   0.118E+02 -.211E+01 -.168E+02   -.274E-03 0.166E-03 0.480E-04
   -.356E+02 0.770E+02 0.131E+03   0.450E+02 -.961E+02 -.118E+03   -.934E+01 0.192E+02 -.134E+02   -.529E-04 0.123E-03 -.257E-04
   -.411E+02 -.393E+02 0.345E+03   0.519E+02 0.498E+02 -.361E+03   -.109E+02 -.104E+02 0.158E+02   -.504E-04 0.207E-04 0.343E-03
   -.110E+03 -.653E+02 -.924E+03   0.121E+03 0.735E+02 0.946E+03   -.109E+02 -.830E+01 -.227E+02   0.435E-04 -.196E-03 0.102E-02
   0.688E+02 -.476E+02 0.909E+03   -.902E+02 0.410E+02 -.933E+03   0.214E+02 0.663E+01 0.247E+02   0.783E-04 0.119E-03 0.442E-03
   0.533E+02 -.183E+02 -.118E+03   -.664E+02 0.321E+02 0.133E+03   0.132E+02 -.138E+02 -.146E+02   0.253E-03 -.278E-04 -.198E-04
   0.600E+02 0.410E+02 0.545E+03   -.762E+02 -.518E+02 -.556E+03   0.162E+02 0.109E+02 0.120E+02   0.128E-03 -.118E-03 0.672E-03
   -.172E+02 0.111E+03 -.347E+03   0.734E+01 -.126E+03 0.328E+03   0.981E+01 0.150E+02 0.189E+02   0.113E-03 -.369E-03 0.528E-04
   -.575E+02 0.824E+02 0.856E+03   0.542E+02 -.111E+03 -.839E+03   0.329E+01 0.289E+02 -.168E+02   0.279E-03 -.631E-03 0.278E-03
   -.781E+02 -.455E+02 0.116E+03   0.962E+02 0.569E+02 -.129E+03   -.180E+02 -.115E+02 0.134E+02   0.122E-03 -.171E-03 -.157E-04
   -.327E+02 0.437E+02 0.344E+03   0.398E+02 -.562E+02 -.328E+03   -.714E+01 0.123E+02 -.158E+02   0.235E-04 -.420E-04 0.514E-03
   -.696E+02 -.105E+03 -.492E+03   0.792E+02 0.128E+03 0.487E+03   -.964E+01 -.240E+02 0.573E+01   -.186E-03 -.241E-03 0.443E-03
   -.388E-01 0.701E+02 0.696E+03   0.461E+00 -.869E+02 -.699E+03   -.345E+00 0.168E+02 0.350E+01   0.175E-03 -.234E-03 0.602E-03
   0.687E+01 0.616E+02 -.126E+03   -.112E+02 -.775E+02 0.112E+03   0.553E+01 0.156E+02 0.122E+02   -.226E-03 -.221E-03 0.735E-04
   0.550E+01 -.823E+02 0.642E+03   -.831E+01 0.102E+03 -.637E+03   0.275E+01 -.197E+02 -.505E+01   0.942E-04 -.166E-03 0.827E-03
   -.731E+01 -.145E+03 -.322E+03   0.216E+00 0.166E+03 0.335E+03   0.707E+01 -.209E+02 -.137E+02   0.283E-03 -.237E-03 -.525E-04
   -.311E+02 0.589E+02 0.147E+03   0.362E+02 -.741E+02 -.135E+03   -.524E+01 0.152E+02 -.120E+02   0.847E-05 -.939E-05 0.235E-03
   0.133E+02 0.206E+03 -.902E+03   -.214E+02 -.230E+03 0.916E+03   0.817E+01 0.237E+02 -.141E+02   0.279E-03 -.266E-03 0.770E-03
   -.145E+02 -.617E+02 0.290E+03   0.179E+02 0.780E+02 -.299E+03   -.337E+01 -.163E+02 0.887E+01   0.840E-04 -.978E-04 0.265E-03
   0.748E+02 0.126E+03 -.994E+03   -.863E+02 -.130E+03 0.102E+04   0.114E+02 0.392E+01 -.285E+02   0.166E-03 -.597E-04 0.521E-03
   0.709E+02 -.472E+02 0.904E+03   -.930E+02 0.413E+02 -.928E+03   0.222E+02 0.591E+01 0.238E+02   0.895E-04 -.298E-03 0.908E-03
   0.455E+02 -.580E+02 -.111E+03   -.566E+02 0.702E+02 0.127E+03   0.110E+02 -.121E+02 -.155E+02   0.305E-03 0.757E-05 -.326E-03
   0.623E+02 0.448E+02 0.563E+03   -.782E+02 -.567E+02 -.577E+03   0.159E+02 0.120E+02 0.139E+02   0.119E-03 0.133E-03 0.757E-03
   -.147E+02 0.463E+01 -.491E+03   0.180E+02 -.195E+02 0.481E+03   -.352E+01 0.149E+02 0.983E+01   -.909E-05 0.145E-03 0.290E-03
   -.550E+02 0.820E+02 0.856E+03   0.506E+02 -.111E+03 -.839E+03   0.438E+01 0.289E+02 -.167E+02   0.280E-03 0.181E-03 0.563E-03
   -.604E+02 -.362E+02 0.811E+02   0.755E+02 0.483E+02 -.939E+02   -.151E+02 -.119E+02 0.128E+02   0.885E-04 0.148E-03 0.420E-04
   -.508E+02 0.348E+02 0.359E+03   0.614E+02 -.466E+02 -.345E+03   -.106E+02 0.117E+02 -.135E+02   0.505E-04 0.100E-03 0.479E-03
   -.106E+03 0.571E+02 -.647E+03   0.125E+03 -.641E+02 0.655E+03   -.191E+02 0.713E+01 -.737E+01   0.157E-04 0.129E-03 0.330E-03
   0.446E+01 0.491E+02 0.701E+03   -.452E+01 -.641E+02 -.705E+03   0.151E+00 0.150E+02 0.371E+01   0.166E-03 0.287E-03 0.525E-03
   0.456E+02 0.631E+02 -.180E+03   -.597E+02 -.766E+02 0.165E+03   0.133E+02 0.138E+02 0.173E+02   -.161E-03 0.178E-03 -.999E-04
   0.118E+01 -.921E+02 0.655E+03   -.334E+01 0.113E+03 -.651E+03   0.208E+01 -.205E+02 -.406E+01   0.120E-03 0.188E-03 0.677E-03
   0.244E+02 0.163E+02 -.388E+03   -.342E+02 -.976E+01 0.400E+03   0.974E+01 -.657E+01 -.121E+02   0.179E-03 0.229E-03 0.115E-03
   -.361E+02 0.229E+02 0.127E+03   0.458E+02 -.303E+02 -.113E+03   -.973E+01 0.741E+01 -.146E+02   -.531E-04 0.101E-03 0.133E-03
   0.329E+02 -.100E+03 -.630E+03   -.490E+02 0.974E+02 0.611E+03   0.162E+02 0.332E+01 0.194E+02   0.216E-03 0.900E-04 0.628E-03
   -.232E+02 -.526E+02 0.302E+03   0.289E+02 0.657E+02 -.313E+03   -.567E+01 -.131E+02 0.112E+02   0.542E-04 0.715E-04 0.309E-03
   0.875E+02 -.147E+03 -.790E+03   -.736E+02 0.143E+03 0.784E+03   -.143E+02 0.406E+01 0.568E+01   0.148E-03 0.345E-04 0.815E-03
   0.370E+02 0.109E+03 -.910E+03   -.388E+02 -.111E+03 0.923E+03   0.154E+01 0.161E+01 -.126E+02   0.305E-03 -.219E-03 0.881E-03
   0.392E+00 -.812E-01 -.491E+03   -.215E+02 0.219E+02 0.484E+03   0.211E+02 -.215E+02 0.703E+01   0.404E-03 -.300E-03 0.288E-03
   -.912E+02 -.172E+03 -.943E+03   0.120E+03 0.165E+03 0.968E+03   -.285E+02 0.696E+01 -.257E+02   -.113E-03 0.439E-04 0.341E-03
   -.938E+02 0.935E+01 -.923E+03   0.115E+03 0.214E+02 0.933E+03   -.216E+02 -.306E+02 -.101E+02   -.396E-03 -.202E-03 0.123E-02
   0.916E+02 -.151E+03 -.698E+03   -.104E+03 0.174E+03 0.672E+03   0.129E+02 -.233E+02 0.262E+02   -.214E-03 0.670E-05 0.723E-03
   -.106E+03 0.797E+02 -.912E+03   0.898E+02 -.104E+03 0.933E+03   0.164E+02 0.243E+02 -.208E+02   0.370E-03 -.412E-03 0.372E-03
   0.141E+03 -.129E+03 -.870E+03   -.162E+03 0.138E+03 0.853E+03   0.205E+02 -.845E+01 0.163E+02   0.125E-04 -.454E-03 -.290E-04
   -.121E+02 -.496E+02 0.133E+03   0.143E+02 0.564E+02 -.133E+03   -.212E+01 -.687E+01 -.536E+00   0.525E-04 0.122E-03 0.505E-05
   -.437E+02 -.177E+02 0.210E+03   0.475E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.707E+01   -.122E-03 -.156E-03 0.113E-03
   -.197E+02 -.467E+02 0.140E+03   0.228E+02 0.532E+02 -.140E+03   -.307E+01 -.656E+01 0.127E+00   0.582E-04 0.135E-03 0.703E-04
   -.431E+02 -.137E+02 0.210E+03   0.469E+02 0.156E+02 -.218E+03   -.373E+01 -.196E+01 0.720E+01   -.117E-03 0.440E-04 0.117E-03
   -.144E+02 -.492E+02 0.135E+03   0.167E+02 0.560E+02 -.134E+03   -.229E+01 -.675E+01 -.478E+00   0.677E-04 0.119E-03 0.471E-04
   -.409E+02 -.152E+02 0.212E+03   0.442E+02 0.173E+02 -.219E+03   -.327E+01 -.211E+01 0.739E+01   0.268E-06 -.141E-03 0.998E-04
   -.169E+02 -.485E+02 0.136E+03   0.195E+02 0.552E+02 -.135E+03   -.259E+01 -.670E+01 -.329E+00   0.647E-04 0.126E-03 0.123E-03
   -.418E+02 -.148E+02 0.211E+03   0.452E+02 0.168E+02 -.219E+03   -.338E+01 -.199E+01 0.737E+01   0.124E-04 0.338E-04 0.123E-03
   -.315E+02 0.394E+02 -.276E+02   0.369E+02 -.425E+02 0.232E+02   -.551E+01 0.315E+01 0.451E+01   0.949E-04 -.531E-04 0.460E-04
   0.455E+02 0.539E+02 -.956E+02   -.512E+02 -.584E+02 0.923E+02   0.575E+01 0.458E+01 0.333E+01   0.971E-05 0.112E-03 0.117E-03
   0.468E+02 -.778E+02 -.145E+03   -.518E+02 0.845E+02 0.145E+03   0.500E+01 -.663E+01 0.490E+00   0.549E-04 -.243E-04 0.626E-04
   -.245E+02 0.752E+02 -.161E+03   0.268E+02 -.829E+02 0.162E+03   -.237E+01 0.774E+01 -.417E+00   -.963E-04 0.491E-04 0.162E-03
   0.298E+02 -.382E+01 -.197E+03   -.342E+02 0.131E+01 0.204E+03   0.430E+01 0.255E+01 -.645E+01   -.486E-04 -.322E-04 0.127E-03
   -.897E+02 -.353E+02 -.150E+03   0.977E+02 0.392E+02 0.150E+03   -.764E+01 -.373E+01 -.302E+00   0.128E-03 -.429E-04 0.299E-04
   -.539E+01 -.198E+02 -.199E+03   0.838E+01 0.201E+02 0.209E+03   -.224E+01 -.480E+00 -.883E+01   0.368E-04 -.790E-04 -.275E-04
   0.535E+02 -.624E+02 -.187E+03   -.552E+02 0.647E+02 0.192E+03   0.148E+01 -.250E+01 -.585E+01   0.356E-04 -.107E-03 -.140E-03
 -----------------------------------------------------------------------------------------------
   -.996E+02 -.762E+02 0.453E+02   0.113E-11 0.117E-11 0.449E-11   0.997E+02 0.763E+02 -.453E+02   0.233E-02 -.452E-02 0.340E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.21358      1.26639      9.04507         0.003443      0.101065      0.173450
      3.60745      1.20693      7.19747        -0.071580     -0.053057      0.028342
      2.95955      0.86623     14.26848         0.003624      0.052790      0.113028
      0.94443      3.87244      3.50819        -0.012431     -0.034976      0.071447
      0.87618      3.72096     10.83849         0.132953      0.451016     -0.224327
      3.39064      3.61268      5.35788        -0.004865      0.013325      0.016487
      3.35221      3.40493     12.60220        -0.074457     -0.261130     -0.473551
      1.22142      6.14950      8.95038        -0.104319     -0.201100      0.290995
      3.66488      6.08197      7.18600        -0.020865      0.002880      0.135959
      3.14259      5.79707     14.43334         0.202122      0.124981      0.512226
      1.07195      8.73013      3.43572         0.002589     -0.001249      0.068397
      0.82611      8.53496     10.86184         0.273058     -0.159944      0.023890
      3.47007      8.49364      5.35472        -0.005461     -0.039441      0.012769
      3.33934      8.18754     12.62741         0.004824      0.130264     -0.005667
      6.05402      1.68671      9.06180         0.024386     -0.033412     -0.109700
      8.43817      0.96283      7.22206         0.075451     -0.015103     -0.005334
      7.91143      1.19075     14.45737        -0.030409      0.079578      0.014563
      5.77992      3.59475      3.48153         0.052119     -0.015636      0.083076
      5.81259      4.13731     10.80144        -0.216992      0.793723     -0.104756
      8.21829      3.38571      5.37797         0.024126      0.037432      0.014256
      8.13912      3.44323     12.56108        -0.058628     -0.008878      0.008351
      6.12592      6.61369      9.02469        -0.052534     -0.059590      0.196491
      8.50051      5.89070      7.14882         0.061667      0.032822      0.116509
      7.87982      6.37948     15.28313         0.465706      0.220561      0.068774
      5.85112      8.47203      3.45956         0.038586      0.000913      0.098141
      5.71534      9.01134     10.85393         0.439958     -0.646666      0.665346
      8.31669      8.28469      5.30648        -0.000407      0.006306     -0.010607
      8.16469      8.33486     12.77438        -0.040134     -0.088244      0.069517
      9.39567      3.77858     15.24927        -0.118180     -0.002566      0.067124
      5.27894      2.19593     15.27953        -0.078041     -0.076884     -0.117815
      5.59479      5.04276     16.76112         0.652710     -0.259860      0.627685
      0.66226      0.16681      2.42295        -0.009881     -0.009799     -0.017767
      0.75887      0.29854     10.27441        -0.104420      0.004221     -0.089003
      2.90234      2.36454      6.28998         0.000921      0.031948     -0.013011
      2.94779      1.83889     12.94726        -0.009713     -0.072115      0.111743
      1.46938      2.63659      2.52250         0.011069      0.027199     -0.025296
      1.48663      2.71351      9.72389        -0.031393     -0.170077     -0.122600
      4.03951      4.78911      6.27773         0.019949     -0.096884     -0.053803
      3.48443      4.29274     13.97058        -0.028914     -0.002619      0.005603
      4.49760      3.02877      4.31449         0.047096     -0.020087     -0.037174
      4.33448      3.67200     11.26242        -0.481770     -0.613227      1.440222
      2.13493      4.26225      4.55615        -0.059559      0.022756     -0.027383
      1.90958      3.96731     12.04222        -0.036385      0.036560     -0.052152
      2.56977      0.70314      8.34894         0.046521     -0.007257     -0.064615
      1.47130      0.69940     14.92853         0.078904     -0.018433     -0.059722
      0.10127      1.42851      7.87645        -0.054253      0.018899     -0.073344
      8.73480      2.24854     15.42276        -0.008860      0.023495     -0.009377
      0.45962      5.08884      2.57202        -0.005386      0.001833     -0.011043
      0.65559      5.15467     10.10537        -0.244733      0.165265     -0.452501
      2.96912      7.25033      6.28584        -0.016486      0.071130     -0.054934
      3.68489      6.71890     13.20507         0.016947     -0.105505     -0.043695
      1.58035      7.44972      2.50044         0.008889     -0.017345     -0.022190
      1.36834      7.60243      9.65692        -0.024841      0.099218     -0.014270
      4.07443      9.68731      6.28742         0.019959     -0.054901     -0.026338
      3.64673      9.19694     13.85772        -0.013153      0.140309      0.054998
      4.60886      7.90561      4.34981         0.035763      0.002927     -0.021963
      4.25067      8.49844     11.33230         0.318482      0.073864     -0.325926
      2.24022      9.12930      4.50392        -0.044693      0.024392     -0.023121
      1.79365      8.42393     12.17221        -0.084401     -0.027618     -0.040094
      2.66471      5.64461      8.39878         0.073502      0.024046     -0.108210
      0.24468      6.27738      7.66230        -0.029601      0.058848     -0.113228
      8.98714      5.25927     15.90014        -0.160384     -0.172943     -0.060079
      5.40179      9.64412      2.45033         0.004671     -0.011683     -0.027244
      5.57307      0.80063     10.34514         0.079533     -0.050141      0.202988
      7.93010      1.91788      6.01076        -0.029057      0.046401     -0.008195
      7.63654      1.95400     13.02532        -0.057660     -0.019640      0.057349
      6.30340      2.32626      2.53849        -0.014809      0.012282     -0.021335
      6.38445      3.18246      9.61212         0.076514     -0.083209      0.127602
      8.53081      4.35370      6.64493        -0.011016     -0.110765     -0.081810
      8.96271      4.17949     13.72774         0.013343      0.016740      0.003851
      9.46665      3.22759      4.35691         0.077434     -0.024589     -0.048163
      9.18737      3.20005     11.41404         1.242526     -0.305665     -1.876605
      6.94432      3.96806      4.55966        -0.068581      0.016979     -0.034368
      6.85087      4.25324     12.05259        -0.022843      0.017453     -0.013367
      7.35881      0.96868      8.43178        -0.066404      0.018358      0.028762
      6.48377      0.99825     15.26470         0.005919      0.394398      0.166138
      4.91743      1.83061      7.91856         0.042358      0.005850      0.030651
      3.84871      1.45174     15.52014        -0.127143      0.078385      0.042288
      5.36508      4.78358      2.47861        -0.009107      0.012357     -0.048460
      5.69316      5.66081     10.26478        -0.183114      0.092838     -0.373888
      8.01512      6.79763      5.89224        -0.032797      0.059693     -0.043619
      8.10830      6.98715     13.73860        -0.232832      0.032382     -0.029131
      6.34351      7.18914      2.52059         0.008441      0.004394     -0.024937
      6.28342      8.11344      9.62901        -0.016318      0.090996     -0.109848
      8.63301      9.22321      6.59846         0.007836     -0.051244     -0.030225
      8.63207      9.53621     13.90655        -0.183968      0.063609      0.104323
      9.56397      8.15141      4.28599         0.085917     -0.022859     -0.035412
      9.09184      8.09275     11.38789        -0.762198      0.291590      1.815599
      7.04670      8.88143      4.49138        -0.084463      0.044939     -0.052120
      6.72655      8.84174     12.16352        -0.009976     -0.029408      0.013073
      7.52852      6.07982      8.43060        -0.001242     -0.015038     -0.055984
      6.42342      5.69232     15.45657         0.033282      0.259148     -0.025152
      5.03364      6.65883      7.83177        -0.024230      0.016442     -0.094009
      3.99889      5.92588     15.88596        -0.410670     -0.230007     -0.731543
      5.35945      3.46252     16.27789        -0.327546     -0.311564     -0.055175
      5.27313      2.63256     13.67873        -0.035332      0.265921     -0.044390
      8.08489      7.59277     16.36764         0.070385      0.144540      0.136283
      1.17991      3.56787     15.76472        -0.033712      0.079593     -0.007042
      1.61584      6.30681     14.68229         0.116613     -0.002167      0.161498
      6.73375      4.71393     17.96604         0.297320     -0.238973     -0.143958
      4.64878      5.85162     17.96088        -0.963501      0.059078     -1.216461
      0.96997      1.11061      2.51920         0.001733     -0.016854     -0.004135
      1.91101      2.92067      1.70578         0.006028     -0.016203      0.010438
      0.89969      5.98315      2.57297         0.006373      0.001703      0.002025
      2.01151      7.69841      1.66639        -0.002077     -0.010648      0.027961
      5.73694      0.83651      2.53741         0.005189     -0.011876     -0.019391
      6.67964      2.59178      1.68331         0.003698     -0.011275      0.011483
      5.73957      5.70577      2.54378         0.014433      0.012319      0.001100
      6.73312      7.44186      1.66745         0.009471     -0.017459      0.021011
      5.98205      2.22319     13.13140        -0.066672     -0.010972      0.135525
      0.78761      0.14340     14.50040         0.068527      0.062463      0.030434
      7.48938      8.35441     16.28319        -0.017841      0.070981      0.033543
      1.44607      2.62440     15.80165        -0.033061      0.034853     -0.022057
      1.12322      5.98429     15.46183        -0.035473      0.032709     -0.045704
      7.59189      5.15018     17.97708         0.292379      0.123861     -0.161356
      4.89717      5.89270     18.87430         0.752269     -0.231476      0.913411
      3.76133      6.31261     16.80467        -0.255745     -0.157560     -0.667043
 -----------------------------------------------------------------------------------
    total drift:                                0.051766      0.055838      0.017911


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -845.8241831052 eV

  energy  without entropy=     -845.8357806117  energy(sigma->0) =     -845.82804894
 


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




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



volume of typ            1:     8.0 %

volume of typ            2:     5.1 %

volume of typ            3:     0.1 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.618   0.980   0.516   2.115
    2        0.619   0.978   0.513   2.110
    3        0.629   0.981   0.498   2.108
    4        0.627   0.982   0.503   2.113
    5        0.622   0.991   0.525   2.137
    6        0.619   0.975   0.509   2.103
    7        0.603   0.919   0.465   1.987
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.624   0.969   0.488   2.082
   11        0.627   0.983   0.505   2.115
   12        0.620   0.981   0.516   2.117
   13        0.619   0.975   0.508   2.102
   14        0.626   0.997   0.527   2.150
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.619   0.943   0.467   2.029
   18        0.629   0.982   0.501   2.112
   19        0.623   0.987   0.519   2.129
   20        0.617   0.981   0.519   2.118
   21        0.637   1.035   0.560   2.232
   22        0.619   0.989   0.526   2.134
   23        0.621   0.989   0.524   2.133
   24        0.619   0.937   0.462   2.017
   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        0.598   0.887   0.428   1.914
   29        0.622   0.953   0.471   2.045
   30        0.618   0.951   0.476   2.045
   31        0.587   0.874   0.430   1.892
   32        1.238   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   2.977   0.006   4.219
   36        1.238   2.972   0.010   4.220
   37        1.234   2.999   0.006   4.239
   38        1.233   2.996   0.005   4.233
   39        1.237   3.000   0.006   4.243
   40        1.235   2.990   0.006   4.230
   41        1.235   2.972   0.005   4.212
   42        1.234   2.991   0.005   4.230
   43        1.236   3.001   0.006   4.243
   44        1.235   2.991   0.006   4.232
   45        1.239   2.968   0.010   4.216
   46        1.230   3.005   0.005   4.240
   47        1.236   2.959   0.006   4.201
   48        1.239   2.972   0.009   4.220
   49        1.232   3.000   0.005   4.237
   50        1.235   2.988   0.006   4.228
   51        1.237   2.994   0.006   4.236
   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   2.989   0.007   4.237
   56        1.235   2.991   0.006   4.231
   57        1.232   3.004   0.005   4.241
   58        1.234   2.992   0.005   4.231
   59        1.233   2.995   0.005   4.233
   60        1.236   2.989   0.006   4.230
   61        1.233   3.001   0.005   4.240
   62        1.241   2.945   0.006   4.192
   63        1.239   2.971   0.009   4.220
   64        1.235   2.992   0.006   4.232
   65        1.234   2.997   0.006   4.237
   66        1.242   2.989   0.007   4.239
   67        1.238   2.973   0.010   4.221
   68        1.236   2.989   0.006   4.231
   69        1.233   3.001   0.005   4.239
   70        1.242   2.998   0.007   4.246
   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        1.237   2.998   0.006   4.241
   75        1.232   3.004   0.005   4.241
   76        1.241   2.940   0.006   4.188
   77        1.231   3.005   0.005   4.241
   78        1.242   2.972   0.007   4.221
   79        1.239   2.973   0.009   4.221
   80        1.234   3.001   0.006   4.241
   81        1.235   2.994   0.006   4.235
   82        1.228   2.961   0.004   4.194
   83        1.238   2.972   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   2.945   0.005   4.183
   87        1.229   3.009   0.004   4.242
   88        1.238   2.957   0.006   4.201
   89        1.233   2.995   0.005   4.233
   90        1.229   2.979   0.004   4.212
   91        1.231   3.007   0.005   4.244
   92        1.240   2.973   0.006   4.219
   93        1.231   3.007   0.005   4.242
   94        1.234   2.977   0.007   4.218
   95        1.226   2.989   0.004   4.219
   96        1.243   2.982   0.010   4.235
   97        1.244   2.956   0.011   4.211
   98        1.245   2.957   0.011   4.212
   99        1.244   2.960   0.010   4.215
  100        1.242   2.959   0.010   4.211
  101        1.239   2.974   0.010   4.223
  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   0.153
  111        0.147   0.006   0.000   0.153
  112        0.153   0.006   0.000   0.160
  113        0.147   0.006   0.000   0.153
  114        0.149   0.006   0.000   0.155
  115        0.156   0.006   0.000   0.163
  116        0.160   0.006   0.000   0.167
  117        0.130   0.006   0.000   0.136
--------------------------------------------------
tot         108.05  239.16   16.01  363.21
 

 total amount of memory used by VASP MPI-rank0   426137. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12071. 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):     1081.675
                            User time (sec):      891.797
                          System time (sec):      189.878
                         Elapsed time (sec):     1081.979
  
                   Maximum memory used (kb):      941352.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       306154
                          Major page faults:            0
                 Voluntary context switches:        23177