iterations/neb0_image07_iter18_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  01:20:17
 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  0.124  0.130  0.386-  46 1.62  37 1.62  44 1.63  33 1.63
   2  0.369  0.124  0.307-  77 1.62  54 1.63  44 1.63  34 1.63
   3  0.303  0.089  0.609-  55 1.62  45 1.63  78 1.64  35 1.64
   4  0.096  0.398  0.150-  48 1.61  71 1.62  42 1.63  36 1.67
   5  0.089  0.382  0.463-  43 1.60  37 1.62  49 1.63  72 1.63
   6  0.347  0.371  0.229-  42 1.63  38 1.63  40 1.63  34 1.63
   7  0.342  0.350  0.538-  43 1.64  35 1.66  39 1.66  41 1.68
   8  0.124  0.632  0.382-  61 1.62  53 1.62  60 1.63  49 1.63
   9  0.375  0.625  0.307-  93 1.62  38 1.62  50 1.63  60 1.63
  10  0.321  0.598  0.617-  39 1.62  99 1.63  51 1.64  94 1.64
  11  0.109  0.896  0.147-  32 1.61  87 1.62  58 1.63  52 1.67
  12  0.084  0.876  0.464-  53 1.62  33 1.62  88 1.63  59 1.63
  13  0.355  0.872  0.229-  58 1.62  56 1.63  54 1.63  50 1.63
  14  0.342  0.840  0.539-  57 1.62  51 1.62  55 1.63  59 1.63
  15  0.620  0.174  0.387-  75 1.62  77 1.62  68 1.63  64 1.63
  16  0.865  0.099  0.308-  46 1.62  75 1.62  85 1.62  65 1.62
  17  0.813  0.122  0.617-  66 1.64  47 1.65  76 1.65  86 1.66
  18  0.592  0.369  0.149-  79 1.61  73 1.63  40 1.63  67 1.67
  19  0.596  0.425  0.461-  41 1.62  80 1.62  74 1.63  68 1.63
  20  0.842  0.348  0.230-  71 1.62  73 1.62  65 1.62  69 1.62
  21  0.834  0.353  0.536-  72 1.57  74 1.60  70 1.61  66 1.64
  22  0.628  0.679  0.385-  91 1.61  93 1.62  80 1.62  84 1.62
  23  0.871  0.605  0.305-  69 1.62  91 1.62  61 1.62  81 1.62
  24  0.815  0.656  0.652-  97 1.65  92 1.66  82 1.68  62 1.69
  25  0.600  0.870  0.148-  63 1.61  56 1.63  89 1.63  83 1.66
  26  0.586  0.925  0.463-  84 1.62  64 1.62  57 1.62  90 1.66
  27  0.853  0.851  0.227-  87 1.62  89 1.62  81 1.63  85 1.63
  28  0.837  0.856  0.545-  90 1.64  82 1.65  88 1.68  86 1.71
  29  0.964  0.388  0.651-  98 1.63  70 1.63  62 1.67  47 1.68
  30  0.544  0.218  0.652-  95 1.63  78 1.63  96 1.66  76 1.69
  31  0.585  0.511  0.719- 101 1.69 100 1.70  95 1.72  92 1.75
  32  0.067  0.018  0.103- 102 1.00  11 1.61
  33  0.077  0.031  0.439-  12 1.62   1 1.63
  34  0.297  0.243  0.269-   2 1.63   6 1.63
  35  0.304  0.188  0.553-   3 1.64   7 1.66
  36  0.150  0.271  0.108- 103 0.97   4 1.67
  37  0.152  0.279  0.415-   1 1.62   5 1.62
  38  0.414  0.492  0.268-   9 1.62   6 1.63
  39  0.356  0.443  0.597-  10 1.62   7 1.66
  40  0.461  0.311  0.184-   6 1.63  18 1.63
  41  0.444  0.377  0.481-  19 1.62   7 1.68
  42  0.218  0.438  0.195-   6 1.63   4 1.63
  43  0.194  0.407  0.514-   5 1.60   7 1.64
  44  0.263  0.073  0.356-   1 1.63   2 1.63
  45  0.151  0.073  0.637- 111 0.98   3 1.63
  46  0.009  0.147  0.336-  16 1.62   1 1.62
  47  0.896  0.231  0.658-  17 1.65  29 1.68
  48  0.046  0.523  0.110- 104 1.00   4 1.61
  49  0.066  0.530  0.431-   5 1.63   8 1.63
  50  0.304  0.745  0.268-   9 1.63  13 1.63
  51  0.376  0.687  0.562-  14 1.62  10 1.64
  52  0.161  0.765  0.107- 105 0.97  11 1.67
  53  0.140  0.781  0.412-  12 1.62   8 1.62
  54  0.417  0.995  0.268-   2 1.63  13 1.63
  55  0.374  0.944  0.592-   3 1.62  14 1.63
  56  0.472  0.812  0.186-  13 1.63  25 1.63
  57  0.435  0.873  0.484-  14 1.62  26 1.62
  58  0.229  0.937  0.192-  13 1.62  11 1.63
  59  0.183  0.866  0.520-  12 1.63  14 1.63
  60  0.273  0.580  0.359-   8 1.63   9 1.63
  61  0.024  0.645  0.327-  23 1.62   8 1.62
  62  0.928  0.542  0.678-  29 1.67  24 1.69
  63  0.553  0.990  0.105- 106 1.00  25 1.61
  64  0.571  0.083  0.442-  26 1.62  15 1.63
  65  0.813  0.197  0.257-  16 1.62  20 1.62
  66  0.783  0.200  0.556-  21 1.64  17 1.64
  67  0.646  0.239  0.108- 107 0.97  18 1.67
  68  0.654  0.327  0.410-  15 1.63  19 1.63
  69  0.875  0.447  0.284-  23 1.62  20 1.62
  70  0.918  0.429  0.586-  21 1.61  29 1.63
  71  0.971  0.332  0.186-  20 1.62   4 1.62
  72  0.942  0.329  0.487-  21 1.57   5 1.63
  73  0.712  0.408  0.195-  20 1.62  18 1.63
  74  0.702  0.437  0.514-  21 1.60  19 1.63
  75  0.754  0.100  0.360-  15 1.62  16 1.62
  76  0.668  0.097  0.651-  17 1.65  30 1.69
  77  0.504  0.188  0.338-  15 1.62   2 1.62
  78  0.393  0.148  0.663-  30 1.63   3 1.64
  79  0.550  0.491  0.106- 108 1.00  18 1.61
  80  0.583  0.581  0.438-  19 1.62  22 1.62
  81  0.822  0.698  0.252-  23 1.62  27 1.63
  82  0.830  0.718  0.586-  28 1.65  24 1.68
  83  0.650  0.738  0.108- 109 0.97  25 1.66
  84  0.644  0.833  0.411-  26 1.62  22 1.62
  85  0.885  0.947  0.282-  16 1.62  27 1.63
  86  0.886  0.978  0.593-  17 1.66  28 1.71
  87  0.981  0.837  0.183-  27 1.62  11 1.62
  88  0.932  0.831  0.486-  12 1.63  28 1.68
  89  0.722  0.912  0.192-  27 1.62  25 1.63
  90  0.689  0.908  0.519-  28 1.64  26 1.66
  91  0.772  0.624  0.360-  22 1.61  23 1.62
  92  0.664  0.577  0.658-  24 1.66  31 1.75
  93  0.516  0.684  0.334-  22 1.62   9 1.62
  94  0.398  0.620  0.679- 117 0.95  10 1.64
  95  0.560  0.345  0.697-  30 1.63  31 1.72
  96  0.543  0.272  0.585- 110 0.98  30 1.66
  97  0.831  0.781  0.699- 112 0.97  24 1.65
  98  0.121  0.366  0.673- 113 0.98  29 1.63
  99  0.163  0.648  0.624- 114 0.98  10 1.63
 100  0.714  0.464  0.764- 115 0.98  31 1.70
 101  0.490  0.596  0.768- 116 1.02  31 1.69
 102  0.099  0.114  0.108-  32 1.00
 103  0.195  0.300  0.073-  36 0.97
 104  0.091  0.615  0.110-  48 1.00
 105  0.206  0.791  0.071-  52 0.97
 106  0.588  0.086  0.108-  63 1.00
 107  0.685  0.266  0.072-  67 0.97
 108  0.588  0.586  0.109-  79 1.00
 109  0.690  0.764  0.071-  83 0.97
 110  0.615  0.230  0.561-  96 0.98
 111  0.082  0.016  0.619-  45 0.98
 112  0.769  0.859  0.695-  97 0.97
 113  0.148  0.269  0.674-  98 0.98
 114  0.114  0.615  0.658-  99 0.98
 115  0.797  0.519  0.769- 100 0.98
 116  0.521  0.586  0.809- 101 1.02
 117  0.372  0.669  0.712-  94 0.95
 
  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)
     0.123625020  0.130482210  0.386154560
     0.369294170  0.124380760  0.307290300
     0.303350480  0.088743790  0.609061330
     0.096004230  0.397925680  0.149815050
     0.089000070  0.382379780  0.462705950
     0.347043490  0.371267680  0.228768240
     0.342412250  0.349661640  0.537562590
     0.124430330  0.631606670  0.382112690
     0.375187010  0.624676660  0.306800810
     0.321324870  0.598052130  0.616970150
     0.109090890  0.896440360  0.146722060
     0.083862180  0.876411890  0.463702690
     0.355194920  0.872171410  0.228633580
     0.341822770  0.839866290  0.539050430
     0.620370310  0.173617620  0.386868490
     0.865041150  0.099330540  0.308339930
     0.813377720  0.121983270  0.616771740
     0.592240810  0.369427990  0.148677110
     0.595593870  0.425107410  0.461124310
     0.842476520  0.347975970  0.229625940
     0.833819570  0.353365150  0.536179440
     0.627749010  0.679243450  0.385284490
     0.871438600  0.605047320  0.305213990
     0.814542160  0.655728030  0.652143750
     0.599547400  0.869953600  0.147739500
     0.585614060  0.925299620  0.463364780
     0.852574110  0.850727590  0.226574330
     0.837148370  0.856228770  0.545018810
     0.964380600  0.387836200  0.650716000
     0.543607780  0.217906800  0.651835750
     0.584819870  0.511058930  0.719280150
     0.067046850  0.017639020  0.103492190
     0.076961420  0.031157740  0.438628490
     0.296933040  0.243178980  0.268554530
     0.304263810  0.187864690  0.552552180
     0.149876740  0.271098260  0.107741380
     0.151646480  0.278991870  0.415129530
     0.413633060  0.491998390  0.268031950
     0.356424180  0.442866020  0.596547480
     0.460644810  0.311345100  0.184231860
     0.443904030  0.377355710  0.480801150
     0.218178070  0.437929030  0.194546860
     0.194451290  0.406630080  0.514064570
     0.262802610  0.072679470  0.356440280
     0.151092410  0.072993930  0.637210830
     0.009476160  0.147120430  0.336272340
     0.896301390  0.230941740  0.658005900
     0.046251230  0.522757600  0.109855400
     0.066362640  0.529513550  0.431412990
     0.303785920  0.744578170  0.268378070
     0.376263740  0.687450740  0.562496700
     0.161264910  0.765039570  0.106799920
     0.139507900  0.780711860  0.412271060
     0.417217450  0.994669700  0.268445630
     0.373853120  0.943646380  0.591737550
     0.472062530  0.811824980  0.185739460
     0.435303740  0.872663410  0.483783860
     0.228983730  0.937404740  0.192317520
     0.183003210  0.866003600  0.519628500
     0.272546440  0.579792210  0.358567760
     0.024192790  0.644730000  0.327131680
     0.928498010  0.541508250  0.678300160
     0.553436000  0.990237700  0.104660880
     0.571013320  0.082684920  0.441647420
     0.812901370  0.197340870  0.256636420
     0.782862740  0.200136250  0.555895560
     0.645962970  0.239250630  0.108424000
     0.654280170  0.327117700  0.410358680
     0.874548190  0.447314850  0.283705700
     0.918181950  0.429154020  0.585983840
     0.970587300  0.331748480  0.186042480
     0.941926720  0.328921910  0.487272850
     0.711736260  0.407738150  0.194696580
     0.701917840  0.436539580  0.514436780
     0.754273190  0.099930330  0.359976310
     0.667822030  0.096893380  0.651196300
     0.503729170  0.188385610  0.338070050
     0.393492480  0.147939540  0.662695280
     0.549668410  0.491430750  0.105868170
     0.583337230  0.581455360  0.438217320
     0.821626080  0.698119510  0.251577470
     0.830173310  0.718493970  0.585894380
     0.650078860  0.738298310  0.107660150
     0.643911890  0.833153290  0.411079860
     0.885036570  0.947042590  0.281722130
     0.885947800  0.978454490  0.593481690
     0.980575050  0.837050610  0.183015100
     0.932122710  0.831030040  0.486156630
     0.722243160  0.911967440  0.191782260
     0.689354060  0.907740600  0.519178330
     0.771688900  0.624455430  0.359925960
     0.664116380  0.576528680  0.658053220
     0.515654500  0.683876040  0.334365410
     0.398043520  0.620246710  0.678562460
     0.559838740  0.344648650  0.696838920
     0.542648580  0.272407680  0.584713110
     0.830549220  0.780809860  0.699087440
     0.121278190  0.365634200  0.672673460
     0.162774280  0.647639160  0.624346790
     0.713727000  0.464092770  0.763795720
     0.489763040  0.596293340  0.767920210
     0.098625120  0.114495670  0.107600670
     0.195198160  0.300251150  0.072880080
     0.091413320  0.614534830  0.109895630
     0.205512110  0.790561300  0.071198730
     0.587829850  0.086366450  0.108377980
     0.684573310  0.266499460  0.071920950
     0.588100160  0.586068750  0.108649990
     0.690062020  0.764233520  0.071244260
     0.614541490  0.229737400  0.561173140
     0.081513440  0.016011470  0.618816460
     0.768645350  0.858588150  0.695122860
     0.147576240  0.268521600  0.673976120
     0.113846160  0.614977680  0.658015680
     0.796708960  0.518880890  0.768688680
     0.521415310  0.585938040  0.808989340
     0.371690190  0.668826550  0.712199740

  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) 
   0.12362502  0.13048221  0.38615456
   0.36929417  0.12438076  0.30729030
   0.30335048  0.08874379  0.60906133
   0.09600423  0.39792568  0.14981505
   0.08900007  0.38237978  0.46270595
   0.34704349  0.37126768  0.22876824
   0.34241225  0.34966164  0.53756259
   0.12443033  0.63160667  0.38211269
   0.37518701  0.62467666  0.30680081
   0.32132487  0.59805213  0.61697015
   0.10909089  0.89644036  0.14672206
   0.08386218  0.87641189  0.46370269
   0.35519492  0.87217141  0.22863358
   0.34182277  0.83986629  0.53905043
   0.62037031  0.17361762  0.38686849
   0.86504115  0.09933054  0.30833993
   0.81337772  0.12198327  0.61677174
   0.59224081  0.36942799  0.14867711
   0.59559387  0.42510741  0.46112431
   0.84247652  0.34797597  0.22962594
   0.83381957  0.35336515  0.53617944
   0.62774901  0.67924345  0.38528449
   0.87143860  0.60504732  0.30521399
   0.81454216  0.65572803  0.65214375
   0.59954740  0.86995360  0.14773950
   0.58561406  0.92529962  0.46336478
   0.85257411  0.85072759  0.22657433
   0.83714837  0.85622877  0.54501881
   0.96438060  0.38783620  0.65071600
   0.54360778  0.21790680  0.65183575
   0.58481987  0.51105893  0.71928015
   0.06704685  0.01763902  0.10349219
   0.07696142  0.03115774  0.43862849
   0.29693304  0.24317898  0.26855453
   0.30426381  0.18786469  0.55255218
   0.14987674  0.27109826  0.10774138
   0.15164648  0.27899187  0.41512953
   0.41363306  0.49199839  0.26803195
   0.35642418  0.44286602  0.59654748
   0.46064481  0.31134510  0.18423186
   0.44390403  0.37735571  0.48080115
   0.21817807  0.43792903  0.19454686
   0.19445129  0.40663008  0.51406457
   0.26280261  0.07267947  0.35644028
   0.15109241  0.07299393  0.63721083
   0.00947616  0.14712043  0.33627234
   0.89630139  0.23094174  0.65800590
   0.04625123  0.52275760  0.10985540
   0.06636264  0.52951355  0.43141299
   0.30378592  0.74457817  0.26837807
   0.37626374  0.68745074  0.56249670
   0.16126491  0.76503957  0.10679992
   0.13950790  0.78071186  0.41227106
   0.41721745  0.99466970  0.26844563
   0.37385312  0.94364638  0.59173755
   0.47206253  0.81182498  0.18573946
   0.43530374  0.87266341  0.48378386
   0.22898373  0.93740474  0.19231752
   0.18300321  0.86600360  0.51962850
   0.27254644  0.57979221  0.35856776
   0.02419279  0.64473000  0.32713168
   0.92849801  0.54150825  0.67830016
   0.55343600  0.99023770  0.10466088
   0.57101332  0.08268492  0.44164742
   0.81290137  0.19734087  0.25663642
   0.78286274  0.20013625  0.55589556
   0.64596297  0.23925063  0.10842400
   0.65428017  0.32711770  0.41035868
   0.87454819  0.44731485  0.28370570
   0.91818195  0.42915402  0.58598384
   0.97058730  0.33174848  0.18604248
   0.94192672  0.32892191  0.48727285
   0.71173626  0.40773815  0.19469658
   0.70191784  0.43653958  0.51443678
   0.75427319  0.09993033  0.35997631
   0.66782203  0.09689338  0.65119630
   0.50372917  0.18838561  0.33807005
   0.39349248  0.14793954  0.66269528
   0.54966841  0.49143075  0.10586817
   0.58333723  0.58145536  0.43821732
   0.82162608  0.69811951  0.25157747
   0.83017331  0.71849397  0.58589438
   0.65007886  0.73829831  0.10766015
   0.64391189  0.83315329  0.41107986
   0.88503657  0.94704259  0.28172213
   0.88594780  0.97845449  0.59348169
   0.98057505  0.83705061  0.18301510
   0.93212271  0.83103004  0.48615663
   0.72224316  0.91196744  0.19178226
   0.68935406  0.90774060  0.51917833
   0.77168890  0.62445543  0.35992596
   0.66411638  0.57652868  0.65805322
   0.51565450  0.68387604  0.33436541
   0.39804352  0.62024671  0.67856246
   0.55983874  0.34464865  0.69683892
   0.54264858  0.27240768  0.58471311
   0.83054922  0.78080986  0.69908744
   0.12127819  0.36563420  0.67267346
   0.16277428  0.64763916  0.62434679
   0.71372700  0.46409277  0.76379572
   0.48976304  0.59629334  0.76792021
   0.09862512  0.11449567  0.10760067
   0.19519816  0.30025115  0.07288008
   0.09141332  0.61453483  0.10989563
   0.20551211  0.79056130  0.07119873
   0.58782985  0.08636645  0.10837798
   0.68457331  0.26649946  0.07192095
   0.58810016  0.58606875  0.10864999
   0.69006202  0.76423352  0.07124426
   0.61454149  0.22973740  0.56117314
   0.08151344  0.01601147  0.61881646
   0.76864535  0.85858815  0.69512286
   0.14757624  0.26852160  0.67397612
   0.11384616  0.61497768  0.65801568
   0.79670896  0.51888089  0.76868868
   0.52141531  0.58593804  0.80898934
   0.37169019  0.66882655  0.71219974
 
 position of ions in cartesian coordinates  (Angst):
   1.20464175  1.27146041  9.04670546
   3.59852057  1.21200593  7.19909882
   2.95594415  0.86474789 14.26889394
   0.93549594  3.87751516  3.50981905
   0.86724516  3.72603094 10.84012693
   3.38170282  3.61775108  5.35950912
   3.33657454  3.40721491 12.59384434
   1.21248895  6.15457751  8.95201383
   3.65594229  6.08704927  7.18763120
   3.13109236  5.82761133 14.45417924
   1.06301654  8.73520173  3.43735747
   0.81717992  8.54003791 10.86347824
   3.46113296  8.49871731  5.35635435
   3.33083045  8.18392589 12.62870098
   6.04508682  1.69178565  9.06343119
   8.42923778  0.96790857  7.22368921
   7.92581278  1.18864402 14.44953096
   5.77098397  3.59982455  3.48315976
   5.80365726  4.14238264 10.80307277
   8.20936080  3.39078920  5.37960304
   8.12500471  3.44330310 12.56144034
   6.11698723  6.61876553  9.02632174
   8.49157658  5.89577470  7.15045569
   7.93715946  6.38962376 15.27821509
   5.84218172  8.47710626  3.46119373
   5.70641080  9.01641559 10.85556179
   8.30775495  8.28976187  5.30811090
   8.15744160  8.34336713 12.76852627
   9.39723317  3.77920004 15.24476622
   5.29708816  2.12335359 15.27099936
   5.69867196  4.97992175 16.85106518
   0.65332596  0.17188026  2.42458191
   0.74993670  0.30361099 10.27604790
   2.89341056  2.36961380  6.29160959
   2.96484393  1.83061366 12.94501566
   1.46044692  2.64166820  2.52413057
   1.47769183  2.71858606  9.72552179
   4.03057290  4.79418975  6.27936675
   3.47311127  4.31542822 13.97572347
   4.48867043  3.03384628  4.31612506
   4.32554292  3.67707479 11.26405549
   2.12599693  4.26732061  4.55778158
   1.89479559  3.96233362 12.04334025
   2.56083273  0.70821201  8.35056882
   1.47229279  0.71127621 14.92837142
   0.09233874  1.43358855  7.87808077
   8.73384756  2.25037022 15.41555166
   0.45068679  5.09391734  2.57365716
   0.64665880  5.15974948 10.10700548
   2.96018722  7.25540795  6.28747554
   3.66643429  6.69873999 13.17799269
   1.57141689  7.45479038  2.50207435
   1.35940962  7.60750619  9.65855447
   4.06550034  9.69237985  6.28905832
   3.64294443  9.19519229 13.86303797
   4.59992835  7.91068239  4.35144463
   4.24173894  8.50351152 11.33393346
   2.23129074  9.13437176  4.50555332
   1.78324184  8.43861620 12.17369022
   2.65577973  5.64968083  8.40041074
   0.23574229  6.28245543  7.66393632
   9.04758173  5.27662967 15.89099909
   5.39285748  9.64919302  2.45196161
   5.56413651  0.80570832 10.34677443
   7.92117108  1.92295259  6.01239592
   7.62846505  1.95019166 13.02334329
   6.29446989  2.33133470  2.54012278
   6.37551535  3.18753955  9.61375184
   8.52187742  4.35877904  6.64656635
   8.94705874  4.18181410 13.72824189
   9.45771324  3.23266335  4.35854369
   9.17843538  3.20512035 11.41567240
   6.93538587  3.97313101  4.56128917
   6.83971205  4.25378136 12.05206026
   7.34987933  0.97375311  8.43340980
   6.50747156  0.94416010 15.25601853
   4.90849823  1.83568967  7.92019695
   3.83431664  1.44157022 15.52541296
   5.35614488  4.78865849  2.48024561
   5.68422464  5.66588709 10.26641514
   8.00618744  6.80269990  5.89387646
   8.08947439  7.00123516 13.72614605
   6.33457644  7.19421499  2.52222754
   6.27448351  8.11851227  9.63064741
   8.62407955  9.22828605  6.60009591
   8.63295887  9.53437366 13.90389912
   9.55503707  8.15648900  4.28761920
   9.08290197  8.09782264 11.38952196
   7.03776847  8.88650256  4.49301342
   6.71728655  8.84531488 12.16314378
   7.51958358  6.08489354  8.43223021
   6.47136252  5.61787995 15.41666026
   5.02470246  6.66390697  7.83340583
   3.87866343  6.04388242 15.89714417
   5.45524783  3.35836673 16.32531923
   5.28774141  2.65442760 13.69847163
   8.09313738  7.60846113 16.37799684
   1.18177349  3.56285665 15.75917857
   1.58612467  6.31080322 14.62699681
   6.95478428  4.52226846 17.89396171
   4.77240779  5.81047312 17.99058895
   0.96103473  1.11568245  2.52083406
   1.90207333  2.92574329  1.70741119
   0.89076064  5.98822403  2.57459965
   2.00257576  7.70348229  1.66802106
   5.72800216  0.84158233  2.53904463
   6.67070140  2.59685602  1.68494100
   5.73063615  5.71084144  2.54541720
   6.72418514  7.44693597  1.66908773
   5.98828893  2.23863474 13.14698475
   0.79429304  0.15602089 14.49743400
   7.48992626  8.36635768 16.28511592
   1.43803011  2.61656040 15.78969687
   1.10935341  5.99253931 15.41578079
   7.76338705  5.05614143 18.00859241
   5.08083763  5.70956776 18.95274338
   3.62186815  6.51725993 16.68518760
 


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


 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   426136. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12070. 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         1355 (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) : 0.4229990E+04  (-0.2385266E+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  =     46013.04047282
  -Hartree energ DENC   =    -76134.40593916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.37212586
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.00407502
  eigenvalues    EBANDS =     -1921.08054409
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4229.99010685 eV

  energy without entropy =     4229.98603183  energy(sigma->0) =     4229.98874851


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




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



 eigenvalue-minimisations  :  3348
 total energy-change (2. order) :-0.4655011E+04  (-0.4557651E+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  =     46013.04047282
  -Hartree energ DENC   =    -76134.40593916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.37212586
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01926982
  eigenvalues    EBANDS =     -6576.10659948
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -425.02075373 eV

  energy without entropy =     -425.04002355  energy(sigma->0) =     -425.02717700


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5167127E+03  (-0.5144013E+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  =     46013.04047282
  -Hartree energ DENC   =    -76134.40593916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.37212586
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01634850
  eigenvalues    EBANDS =     -7092.81641208
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -941.73348766 eV

  energy without entropy =     -941.74983615  energy(sigma->0) =     -941.73893716


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.1243025E+02  (-0.1238230E+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  =     46013.04047282
  -Hartree energ DENC   =    -76134.40593916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.37212586
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01658360
  eigenvalues    EBANDS =     -7105.24689565
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -954.16373612 eV

  energy without entropy =     -954.18031972  energy(sigma->0) =     -954.16926399


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.4095254E+00  (-0.4089580E+00)
 number of electron     560.0000495 magnetization 
 augmentation part       51.8651280 magnetization 

 Broyden mixing:
  rms(total) = 0.80877E+01    rms(broyden)= 0.80821E+01
  rms(prec ) = 0.84007E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46013.04047282
  -Hartree energ DENC   =    -76134.40593916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.37212586
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01645370
  eigenvalues    EBANDS =     -7105.65629117
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -954.57326155 eV

  energy without entropy =     -954.58971525  energy(sigma->0) =     -954.57874612


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) : 0.1078813E+03  (-0.4705380E+02)
 number of electron     560.0000425 magnetization 
 augmentation part       42.2074312 magnetization 

 Broyden mixing:
  rms(total) = 0.37412E+01    rms(broyden)= 0.37389E+01
  rms(prec ) = 0.37744E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1301
  1.1301

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46013.04047282
  -Hartree energ DENC   =    -77451.97352912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.07982202
  PAW double counting   =     45700.09541443   -45303.36453486
  entropy T*S    EENTRO =         0.01162795
  eigenvalues    EBANDS =     -5740.29836696
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.69192273 eV

  energy without entropy =     -846.70355068  energy(sigma->0) =     -846.69579871


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




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



 eigenvalue-minimisations  :  3552
 total energy-change (2. order) : 0.4697165E+00  (-0.1446324E+01)
 number of electron     560.0000424 magnetization 
 augmentation part       41.5372358 magnetization 

 Broyden mixing:
  rms(total) = 0.14567E+01    rms(broyden)= 0.14565E+01
  rms(prec ) = 0.14855E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2730
  1.2730  1.2730

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46013.04047282
  -Hartree energ DENC   =    -77667.48026342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1809.96691015
  PAW double counting   =     65007.44564120   -64610.33084125
  entropy T*S    EENTRO =         0.01159695
  eigenvalues    EBANDS =     -5535.59289364
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.22220620 eV

  energy without entropy =     -846.23380315  energy(sigma->0) =     -846.22607185


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




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



 eigenvalue-minimisations  :  3165
 total energy-change (2. order) : 0.3674392E+00  (-0.9497871E-01)
 number of electron     560.0000425 magnetization 
 augmentation part       41.7460242 magnetization 

 Broyden mixing:
  rms(total) = 0.59948E+00    rms(broyden)= 0.59946E+00
  rms(prec ) = 0.61788E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5586
  1.0840  1.0840  2.5078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46013.04047282
  -Hartree energ DENC   =    -77774.62443427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1813.88315718
  PAW double counting   =     74794.01899859   -74396.94520276
  entropy T*S    EENTRO =         0.01160909
  eigenvalues    EBANDS =     -5431.95653866
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.85476702 eV

  energy without entropy =     -845.86637610  energy(sigma->0) =     -845.85863671


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




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



 eigenvalue-minimisations  :  3174
 total energy-change (2. order) : 0.8114425E-01  (-0.4299038E-01)
 number of electron     560.0000425 magnetization 
 augmentation part       41.6735445 magnetization 

 Broyden mixing:
  rms(total) = 0.87145E-01    rms(broyden)= 0.87101E-01
  rms(prec ) = 0.10091E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4956
  2.5166  1.0350  1.0350  1.3958

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46013.04047282
  -Hartree energ DENC   =    -77913.30481837
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.80947985
  PAW double counting   =     82626.38848118   -82229.86389039
  entropy T*S    EENTRO =         0.01161489
  eigenvalues    EBANDS =     -5298.57213375
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.77362277 eV

  energy without entropy =     -845.78523767  energy(sigma->0) =     -845.77749440


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) : 0.7311444E-02  (-0.7062584E-02)
 number of electron     560.0000425 magnetization 
 augmentation part       41.6313189 magnetization 

 Broyden mixing:
  rms(total) = 0.56897E-01    rms(broyden)= 0.56866E-01
  rms(prec ) = 0.68816E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3975
  2.5579  1.6742  1.0228  1.0228  0.7096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46013.04047282
  -Hartree energ DENC   =    -77941.99197415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.35313766
  PAW double counting   =     82151.18404212   -81754.62409697
  entropy T*S    EENTRO =         0.01161578
  eigenvalues    EBANDS =     -5270.45667959
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.76631133 eV

  energy without entropy =     -845.77792711  energy(sigma->0) =     -845.77018326


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




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



 eigenvalue-minimisations  :  3138
 total energy-change (2. order) : 0.7943570E-02  (-0.7487731E-03)
 number of electron     560.0000425 magnetization 
 augmentation part       41.6445884 magnetization 

 Broyden mixing:
  rms(total) = 0.30903E-01    rms(broyden)= 0.30899E-01
  rms(prec ) = 0.43915E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4807
  2.4894  2.2955  1.0265  1.0265  1.0232  1.0232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46013.04047282
  -Hartree energ DENC   =    -77958.39564369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.49463040
  PAW double counting   =     81941.18729772   -81544.53696419
  entropy T*S    EENTRO =         0.01163834
  eigenvalues    EBANDS =     -5254.27697015
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.75836776 eV

  energy without entropy =     -845.77000610  energy(sigma->0) =     -845.76224720


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




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



 eigenvalue-minimisations  :  3129
 total energy-change (2. order) : 0.7354617E-02  (-0.7491643E-03)
 number of electron     560.0000425 magnetization 
 augmentation part       41.6447521 magnetization 

 Broyden mixing:
  rms(total) = 0.12911E-01    rms(broyden)= 0.12898E-01
  rms(prec ) = 0.24907E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5215
  3.0103  2.5054  1.1651  1.1651  0.9343  0.9352  0.9352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46013.04047282
  -Hartree energ DENC   =    -77982.37951291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.65470774
  PAW double counting   =     81622.66295315   -81225.94256274
  entropy T*S    EENTRO =         0.01172029
  eigenvalues    EBANDS =     -5230.51596249
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.75101314 eV

  energy without entropy =     -845.76273343  energy(sigma->0) =     -845.75491991


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) : 0.8133001E-03  (-0.5701470E-03)
 number of electron     560.0000425 magnetization 
 augmentation part       41.6502457 magnetization 

 Broyden mixing:
  rms(total) = 0.15082E-01    rms(broyden)= 0.15074E-01
  rms(prec ) = 0.20313E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5322
  3.2037  2.5412  1.1691  1.1691  1.2510  1.1121  0.9058  0.9058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46013.04047282
  -Hartree energ DENC   =    -78002.31092765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.75220293
  PAW double counting   =     81538.97539036   -81142.20298229
  entropy T*S    EENTRO =         0.01185667
  eigenvalues    EBANDS =     -5210.73338368
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.75019984 eV

  energy without entropy =     -845.76205651  energy(sigma->0) =     -845.75415206


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) :-0.3721805E-02  (-0.4274134E-03)
 number of electron     560.0000425 magnetization 
 augmentation part       41.6475868 magnetization 

 Broyden mixing:
  rms(total) = 0.10288E-01    rms(broyden)= 0.10275E-01
  rms(prec ) = 0.13557E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6382
  3.6165  2.3493  2.3493  1.2102  1.2102  1.0629  0.9137  1.0157  1.0157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46013.04047282
  -Hartree energ DENC   =    -78014.41668492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.79003993
  PAW double counting   =     81599.30508092   -81202.53838667
  entropy T*S    EENTRO =         0.01193995
  eigenvalues    EBANDS =     -5198.66355467
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.75392165 eV

  energy without entropy =     -845.76586160  energy(sigma->0) =     -845.75790163


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




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



 eigenvalue-minimisations  :  3093
 total energy-change (2. order) :-0.5111931E-02  (-0.1705022E-03)
 number of electron     560.0000425 magnetization 
 augmentation part       41.6459095 magnetization 

 Broyden mixing:
  rms(total) = 0.47540E-02    rms(broyden)= 0.47460E-02
  rms(prec ) = 0.63879E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7754
  5.2555  2.7794  2.4599  1.0938  1.0938  1.1199  1.1199  0.9035  0.9643  0.9643

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46013.04047282
  -Hartree energ DENC   =    -78025.82512299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.82610465
  PAW double counting   =     81696.57447637   -81299.81425232
  entropy T*S    EENTRO =         0.01208297
  eigenvalues    EBANDS =     -5187.28996608
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.75903358 eV

  energy without entropy =     -845.77111655  energy(sigma->0) =     -845.76306123


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.2410669E-02  (-0.4603633E-04)
 number of electron     560.0000425 magnetization 
 augmentation part       41.6443157 magnetization 

 Broyden mixing:
  rms(total) = 0.37925E-02    rms(broyden)= 0.37909E-02
  rms(prec ) = 0.44602E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7651
  5.7235  2.7787  2.4668  1.0745  1.0745  1.3145  1.0629  1.0629  1.0828  0.8875
  0.8875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46013.04047282
  -Hartree energ DENC   =    -78030.85195176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.83155256
  PAW double counting   =     81702.93330905   -81306.17680368
  entropy T*S    EENTRO =         0.01215520
  eigenvalues    EBANDS =     -5182.26734942
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.76144425 eV

  energy without entropy =     -845.77359944  energy(sigma->0) =     -845.76549598


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.1181376E-02  (-0.3122235E-04)
 number of electron     560.0000425 magnetization 
 augmentation part       41.6449654 magnetization 

 Broyden mixing:
  rms(total) = 0.29065E-02    rms(broyden)= 0.29046E-02
  rms(prec ) = 0.33724E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7017
  5.8551  2.7545  2.4485  1.3630  1.1402  1.1402  0.9996  0.9996  1.0430  0.8987
  0.8888  0.8888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46013.04047282
  -Hartree energ DENC   =    -78031.78447532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.82580659
  PAW double counting   =     81691.57811932   -81294.82073030
  entropy T*S    EENTRO =         0.01217204
  eigenvalues    EBANDS =     -5181.33116175
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.76262562 eV

  energy without entropy =     -845.77479766  energy(sigma->0) =     -845.76668297


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




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



 eigenvalue-minimisations  :  2580
 total energy-change (2. order) :-0.7999990E-03  (-0.3054847E-05)
 number of electron     560.0000425 magnetization 
 augmentation part       41.6450755 magnetization 

 Broyden mixing:
  rms(total) = 0.14105E-02    rms(broyden)= 0.14102E-02
  rms(prec ) = 0.18528E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9052
  7.2802  3.2804  2.5621  2.4340  1.1536  1.1536  1.0707  1.0707  0.8957  0.9712
  0.9712  0.9624  0.9624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46013.04047282
  -Hartree energ DENC   =    -78032.15530542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.82287478
  PAW double counting   =     81682.96359765   -81286.20686694
  entropy T*S    EENTRO =         0.01217807
  eigenvalues    EBANDS =     -5180.95754757
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.76342562 eV

  energy without entropy =     -845.77560369  energy(sigma->0) =     -845.76748498


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




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



 eigenvalue-minimisations  :  2787
 total energy-change (2. order) :-0.8690089E-03  (-0.5994465E-05)
 number of electron     560.0000425 magnetization 
 augmentation part       41.6452206 magnetization 

 Broyden mixing:
  rms(total) = 0.77979E-03    rms(broyden)= 0.77880E-03
  rms(prec ) = 0.92669E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8833
  7.5736  3.4100  2.5849  2.4618  1.1629  1.1629  1.0695  1.0695  1.0903  1.0903
  0.8922  0.8922  0.9529  0.9529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46013.04047282
  -Hartree energ DENC   =    -78032.86959959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.81908617
  PAW double counting   =     81678.96386947   -81282.20837470
  entropy T*S    EENTRO =         0.01219510
  eigenvalues    EBANDS =     -5180.23911489
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.76429463 eV

  energy without entropy =     -845.77648973  energy(sigma->0) =     -845.76835966


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




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



 eigenvalue-minimisations  :  2571
 total energy-change (2. order) :-0.1179944E-03  (-0.2910244E-05)
 number of electron     560.0000425 magnetization 
 augmentation part       41.6450657 magnetization 

 Broyden mixing:
  rms(total) = 0.67762E-03    rms(broyden)= 0.67664E-03
  rms(prec ) = 0.76432E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8344
  7.7450  3.5137  2.6686  2.4688  1.1891  1.1891  0.9444  0.9444  1.2852  1.0291
  1.0291  0.9964  0.9964  0.9121  0.6051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46013.04047282
  -Hartree energ DENC   =    -78032.89381175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.82059874
  PAW double counting   =     81679.35651664   -81282.60077217
  entropy T*S    EENTRO =         0.01219896
  eigenvalues    EBANDS =     -5180.21678686
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.76441262 eV

  energy without entropy =     -845.77661159  energy(sigma->0) =     -845.76847895


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




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



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.5272000E-04  (-0.2890501E-06)
 number of electron     560.0000425 magnetization 
 augmentation part       41.6451215 magnetization 

 Broyden mixing:
  rms(total) = 0.55036E-03    rms(broyden)= 0.55033E-03
  rms(prec ) = 0.61428E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8297
  7.7031  3.5402  2.6969  2.3656  1.7560  0.9446  0.9446  1.1934  1.1934  1.0461
  1.0461  1.0633  1.0633  0.9156  0.9156  0.8871

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46013.04047282
  -Hartree energ DENC   =    -78032.87983082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.82044931
  PAW double counting   =     81679.06057144   -81282.30421715
  entropy T*S    EENTRO =         0.01219865
  eigenvalues    EBANDS =     -5180.23128060
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.76446534 eV

  energy without entropy =     -845.77666400  energy(sigma->0) =     -845.76853156


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




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



 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.4692667E-04  (-0.3370367E-06)
 number of electron     560.0000425 magnetization 
 augmentation part       41.6451646 magnetization 

 Broyden mixing:
  rms(total) = 0.17723E-03    rms(broyden)= 0.17692E-03
  rms(prec ) = 0.23222E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9114
  7.9610  4.5684  2.9140  2.5201  2.2960  0.9545  0.9545  1.0717  1.0717  1.1882
  1.1388  1.1388  1.0354  1.0354  0.9441  0.8507  0.8507

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46013.04047282
  -Hartree energ DENC   =    -78032.84360226
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.82072055
  PAW double counting   =     81680.42117604   -81283.66415325
  entropy T*S    EENTRO =         0.01219842
  eigenvalues    EBANDS =     -5180.26849559
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.76451227 eV

  energy without entropy =     -845.77671069  energy(sigma->0) =     -845.76857841


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




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



 eigenvalue-minimisations  :  1977
 total energy-change (2. order) :-0.2270029E-04  (-0.1907092E-06)
 number of electron     560.0000425 magnetization 
 augmentation part       41.6451527 magnetization 

 Broyden mixing:
  rms(total) = 0.12290E-03    rms(broyden)= 0.12271E-03
  rms(prec ) = 0.14562E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9142
  8.0966  4.7870  2.9331  2.5966  2.3701  0.9619  0.9619  1.0983  1.0983  1.3725
  1.2036  1.2036  1.0639  1.0639  0.9577  0.9577  0.8648  0.8648

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46013.04047282
  -Hartree energ DENC   =    -78032.84112824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.82107081
  PAW double counting   =     81680.09467013   -81283.33737653
  entropy T*S    EENTRO =         0.01219919
  eigenvalues    EBANDS =     -5180.27161415
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.76453497 eV

  energy without entropy =     -845.77673416  energy(sigma->0) =     -845.76860137


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




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



 eigenvalue-minimisations  :  2013
 total energy-change (2. order) :-0.3207715E-05  (-0.9143918E-07)
 number of electron     560.0000425 magnetization 
 augmentation part       41.6451527 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46013.04047282
  -Hartree energ DENC   =    -78032.85637382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.82144195
  PAW double counting   =     81680.34342194   -81283.58630460
  entropy T*S    EENTRO =         0.01220014
  eigenvalues    EBANDS =     -5180.25656761
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.76453818 eV

  energy without entropy =     -845.77673832  energy(sigma->0) =     -845.76860489


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




 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 -90.1292       2 -90.1923       3 -89.9502       4 -89.9909       5 -89.8671
       6 -90.1878       7 -90.2341       8 -90.0331       9 -90.1426      10 -89.9147
      11 -89.9698      12 -90.1986      13 -90.1773      14 -90.0320      15 -90.2652
      16 -90.1715      17 -90.8489      18 -90.0059      19 -90.1322      20 -90.1572
      21 -90.1546      22 -90.0637      23 -90.0737      24 -90.3780      25 -89.9892
      26 -90.3231      27 -90.1555      28 -90.9223      29 -90.5211      30 -90.2880
      31 -90.5913      32 -75.5135      33 -76.0935      34 -76.0805      35 -75.7792
      36 -76.5292      37 -75.9117      38 -76.0771      39 -75.5984      40 -76.0647
      41 -75.9867      42 -76.0703      43 -75.5099      44 -76.0486      45 -76.0893
      46 -76.0569      47 -76.4083      48 -75.5399      49 -75.8140      50 -76.0373
      51 -75.8763      52 -76.5127      53 -76.0266      54 -76.0901      55 -75.9745
      56 -76.0555      57 -76.0737      58 -76.0535      59 -76.1069      60 -75.9879
      61 -75.9553      62 -76.2153      63 -75.5445      64 -76.2709      65 -76.0657
      66 -76.6079      67 -76.5768      68 -76.2039      69 -76.0428      70 -76.2842
      71 -76.0735      72 -76.0837      73 -76.0551      74 -76.2578      75 -76.1167
      76 -76.3976      77 -76.1451      78 -76.0033      79 -75.5720      80 -75.8937
      81 -76.0297      82 -76.2111      83 -76.5744      84 -76.0245      85 -76.0841
      86 -76.6318      87 -76.0552      88 -76.2714      89 -76.0412      90 -76.1752
      91 -76.0348      92 -75.5447      93 -76.0556      94 -76.7012      95 -75.6666
      96 -76.0537      97 -76.0016      98 -76.0719      99 -75.7379     100 -75.1549
     101 -76.2579     102 -39.0022     103 -40.7587     104 -39.0419     105 -40.7343
     106 -39.0146     107 -40.7954     108 -39.0500     109 -40.7965     110 -40.0472
     111 -40.0970     112 -40.2625     113 -39.9245     114 -39.8494     115 -39.5227
     116 -39.9348     117 -40.8210
 
 
 
 E-fermi :  -1.7304     XC(G=0):  -6.1375     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.0798      2.00000
      2     -21.7203      2.00000
      3     -21.5812      2.00000
      4     -21.5238      2.00000
      5     -21.4306      2.00000
      6     -21.4119      2.00000
      7     -21.3851      2.00000
      8     -21.3770      2.00000
      9     -21.3419      2.00000
     10     -21.3307      2.00000
     11     -21.3142      2.00000
     12     -21.2346      2.00000
     13     -21.1888      2.00000
     14     -21.1719      2.00000
     15     -20.9733      2.00000
     16     -20.8972      2.00000
     17     -20.8597      2.00000
     18     -20.8535      2.00000
     19     -20.8410      2.00000
     20     -20.8307      2.00000
     21     -20.8168      2.00000
     22     -20.7778      2.00000
     23     -20.7211      2.00000
     24     -20.6307      2.00000
     25     -20.5055      2.00000
     26     -20.3971      2.00000
     27     -20.3919      2.00000
     28     -20.3748      2.00000
     29     -20.3650      2.00000
     30     -20.3456      2.00000
     31     -20.3389      2.00000
     32     -20.2738      2.00000
     33     -20.2166      2.00000
     34     -20.1762      2.00000
     35     -20.1361      2.00000
     36     -20.1224      2.00000
     37     -20.0357      2.00000
     38     -20.0059      2.00000
     39     -19.9958      2.00000
     40     -19.9191      2.00000
     41     -19.8921      2.00000
     42     -19.8662      2.00000
     43     -19.8451      2.00000
     44     -19.8262      2.00000
     45     -19.8036      2.00000
     46     -19.8004      2.00000
     47     -19.7711      2.00000
     48     -19.7665      2.00000
     49     -19.7560      2.00000
     50     -19.7538      2.00000
     51     -19.7475      2.00000
     52     -19.7412      2.00000
     53     -19.7207      2.00000
     54     -19.7192      2.00000
     55     -19.7129      2.00000
     56     -19.7002      2.00000
     57     -19.6927      2.00000
     58     -19.6772      2.00000
     59     -19.6712      2.00000
     60     -19.6619      2.00000
     61     -19.6412      2.00000
     62     -19.6386      2.00000
     63     -19.6270      2.00000
     64     -19.6137      2.00000
     65     -19.5989      2.00000
     66     -19.5425      2.00000
     67     -19.4161      2.00000
     68     -19.2757      2.00000
     69     -19.1284      2.00000
     70     -19.1040      2.00000
     71     -11.5499      2.00000
     72     -11.0961      2.00000
     73     -10.8978      2.00000
     74     -10.8282      2.00000
     75     -10.7512      2.00000
     76     -10.7303      2.00000
     77     -10.6960      2.00000
     78     -10.6831      2.00000
     79     -10.5684      2.00000
     80     -10.4512      2.00000
     81     -10.2892      2.00000
     82     -10.0362      2.00000
     83     -10.0159      2.00000
     84     -10.0011      2.00000
     85      -9.8215      2.00000
     86      -9.7457      2.00000
     87      -9.7061      2.00000
     88      -9.6697      2.00000
     89      -9.6402      2.00000
     90      -9.6246      2.00000
     91      -9.4642      2.00000
     92      -9.3112      2.00000
     93      -8.9710      2.00000
     94      -8.9692      2.00000
     95      -8.8760      2.00000
     96      -8.8617      2.00000
     97      -8.7918      2.00000
     98      -8.7414      2.00000
     99      -8.6778      2.00000
    100      -8.6012      2.00000
    101      -8.5851      2.00000
    102      -8.5449      2.00000
    103      -8.4259      2.00000
    104      -8.2275      2.00000
    105      -8.1666      2.00000
    106      -8.1446      2.00000
    107      -8.1069      2.00000
    108      -8.0931      2.00000
    109      -8.0778      2.00000
    110      -8.0509      2.00000
    111      -8.0134      2.00000
    112      -7.9439      2.00000
    113      -7.9409      2.00000
    114      -7.8923      2.00000
    115      -7.8872      2.00000
    116      -7.8581      2.00000
    117      -7.8291      2.00000
    118      -7.7825      2.00000
    119      -7.7566      2.00000
    120      -7.7496      2.00000
    121      -7.6654      2.00000
    122      -7.6539      2.00000
    123      -7.6231      2.00000
    124      -7.6006      2.00000
    125      -7.5793      2.00000
    126      -7.5543      2.00000
    127      -7.5333      2.00000
    128      -7.5051      2.00000
    129      -7.4482      2.00000
    130      -7.4304      2.00000
    131      -7.4017      2.00000
    132      -7.3874      2.00000
    133      -7.3537      2.00000
    134      -7.2608      2.00000
    135      -7.2414      2.00000
    136      -7.2082      2.00000
    137      -7.1136      2.00000
    138      -6.9493      2.00000
    139      -6.7963      2.00000
    140      -6.6506      2.00000
    141      -6.6093      2.00000
    142      -6.1988      2.00000
    143      -5.8719      2.00000
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    150      -5.4553      2.00000
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    154      -5.3539      2.00000
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    158      -5.2319      2.00000
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    160      -5.1968      2.00000
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    162      -5.1463      2.00000
    163      -5.1143      2.00000
    164      -5.1090      2.00000
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    168      -4.9878      2.00000
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    180      -4.6970      2.00000
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    184      -4.6021      2.00000
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    188      -4.5322      2.00000
    189      -4.5182      2.00000
    190      -4.4743      2.00000
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    192      -4.4585      2.00000
    193      -4.4299      2.00000
    194      -4.4077      2.00000
    195      -4.3939      2.00000
    196      -4.3601      2.00000
    197      -4.3188      2.00000
    198      -4.3043      2.00000
    199      -4.2675      2.00000
    200      -4.2284      2.00000
    201      -4.1860      2.00000
    202      -4.1770      2.00000
    203      -4.1735      2.00000
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    206      -4.1225      2.00000
    207      -4.1059      2.00000
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    211      -3.9969      2.00000
    212      -3.9410      2.00000
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    214      -3.9135      2.00000
    215      -3.8753      2.00000
    216      -3.8619      2.00000
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    218      -3.8424      2.00000
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    220      -3.7898      2.00000
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    224      -3.6595      2.00000
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    230      -3.5528      2.00000
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    232      -3.4927      2.00000
    233      -3.4744      2.00000
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    236      -3.4372      2.00000
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    238      -3.3936      2.00000
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    242      -3.2982      2.00000
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    244      -3.2179      2.00000
    245      -3.2139      2.00000
    246      -3.2025      2.00000
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    248      -3.1480      2.00000
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    250      -3.1206      2.00000
    251      -3.0977      2.00000
    252      -3.0829      2.00000
    253      -3.0549      2.00000
    254      -3.0338      2.00000
    255      -3.0258      2.00000
    256      -3.0087      2.00000
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    260      -2.9299      2.00000
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    262      -2.8829      2.00000
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    264      -2.8467      2.00000
    265      -2.8021      2.00000
    266      -2.7611      2.00000
    267      -2.7210      2.00000
    268      -2.7158      2.00000
    269      -2.6600      2.00000
    270      -2.6422      2.00000
    271      -2.6317      2.00000
    272      -2.6226      2.00000
    273      -2.5618      2.00000
    274      -2.5343      2.00000
    275      -2.5196      2.00000
    276      -2.4771      2.00000
    277      -2.4590      2.00000
    278      -2.3769      2.00005
    279      -2.2357      2.00206
    280      -1.8997      2.00186
    281       2.6966     -0.00000
    282       3.0611     -0.00000
    283       3.5540     -0.00000
    284       3.9460      0.00000
    285       4.3167      0.00000
    286       4.3395      0.00000
    287       4.5301      0.00000
    288       4.6039      0.00000
    289       4.6458      0.00000
    290       4.8093      0.00000
    291       4.8998      0.00000
    292       5.0316      0.00000
    293       5.0471      0.00000
    294       5.2020      0.00000
    295       5.2598      0.00000
    296       5.3300      0.00000
    297       5.3922      0.00000
    298       5.4227      0.00000
    299       5.5010      0.00000
    300       5.5197      0.00000
    301       5.5992      0.00000
    302       5.6671      0.00000
    303       5.7831      0.00000
    304       5.8342      0.00000
    305       5.9042      0.00000
    306       5.9793      0.00000
    307       6.0410      0.00000
    308       6.0783      0.00000
    309       6.1336      0.00000
    310       6.1953      0.00000
    311       6.2088      0.00000
    312       6.2343      0.00000
    313       6.2978      0.00000
    314       6.3797      0.00000
    315       6.3989      0.00000
    316       6.4096      0.00000
    317       6.4456      0.00000
    318       6.4849      0.00000
    319       6.5313      0.00000
    320       6.5419      0.00000
    321       6.5902      0.00000
    322       6.6209      0.00000
    323       6.6291      0.00000
    324       6.6547      0.00000
    325       6.6932      0.00000
    326       6.7119      0.00000
    327       6.7699      0.00000
    328       6.7889      0.00000
    329       6.8390      0.00000
    330       6.8589      0.00000
    331       6.8838      0.00000
    332       6.9148      0.00000
    333       6.9631      0.00000
    334       6.9943      0.00000
    335       7.0150      0.00000
    336       7.0603      0.00000
    337       7.0881      0.00000
    338       7.1242      0.00000
    339       7.1536      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.0618      2.00000
      2     -21.6516      2.00000
      3     -21.6132      2.00000
      4     -21.5685      2.00000
      5     -21.4871      2.00000
      6     -21.4409      2.00000
      7     -21.3891      2.00000
      8     -21.3262      2.00000
      9     -21.3007      2.00000
     10     -21.2928      2.00000
     11     -21.2585      2.00000
     12     -21.2335      2.00000
     13     -21.2172      2.00000
     14     -21.1750      2.00000
     15     -21.1295      2.00000
     16     -21.1056      2.00000
     17     -20.9168      2.00000
     18     -20.8515      2.00000
     19     -20.8453      2.00000
     20     -20.8070      2.00000
     21     -20.7391      2.00000
     22     -20.6449      2.00000
     23     -20.5861      2.00000
     24     -20.5454      2.00000
     25     -20.5333      2.00000
     26     -20.4655      2.00000
     27     -20.4347      2.00000
     28     -20.4103      2.00000
     29     -20.3356      2.00000
     30     -20.3181      2.00000
     31     -20.2547      2.00000
     32     -20.2218      2.00000
     33     -20.2125      2.00000
     34     -20.2018      2.00000
     35     -20.1320      2.00000
     36     -20.0969      2.00000
     37     -20.0375      2.00000
     38     -20.0115      2.00000
     39     -19.9596      2.00000
     40     -19.9090      2.00000
     41     -19.9017      2.00000
     42     -19.8836      2.00000
     43     -19.8554      2.00000
     44     -19.8343      2.00000
     45     -19.8100      2.00000
     46     -19.7861      2.00000
     47     -19.7836      2.00000
     48     -19.7693      2.00000
     49     -19.7605      2.00000
     50     -19.7543      2.00000
     51     -19.7486      2.00000
     52     -19.7383      2.00000
     53     -19.7318      2.00000
     54     -19.7307      2.00000
     55     -19.7177      2.00000
     56     -19.7107      2.00000
     57     -19.7012      2.00000
     58     -19.6934      2.00000
     59     -19.6921      2.00000
     60     -19.6788      2.00000
     61     -19.6599      2.00000
     62     -19.6441      2.00000
     63     -19.6308      2.00000
     64     -19.6106      2.00000
     65     -19.6037      2.00000
     66     -19.5405      2.00000
     67     -19.4168      2.00000
     68     -19.2730      2.00000
     69     -19.1280      2.00000
     70     -19.1061      2.00000
     71     -11.3155      2.00000
     72     -11.2288      2.00000
     73     -10.9522      2.00000
     74     -10.8873      2.00000
     75     -10.7837      2.00000
     76     -10.5865      2.00000
     77     -10.5570      2.00000
     78     -10.5317      2.00000
     79     -10.5239      2.00000
     80     -10.4466      2.00000
     81     -10.3958      2.00000
     82     -10.3556      2.00000
     83     -10.3099      2.00000
     84     -10.1206      2.00000
     85      -9.9690      2.00000
     86      -9.8010      2.00000
     87      -9.7765      2.00000
     88      -9.5257      2.00000
     89      -9.3914      2.00000
     90      -9.2231      2.00000
     91      -9.2005      2.00000
     92      -9.0507      2.00000
     93      -9.0161      2.00000
     94      -8.9982      2.00000
     95      -8.9761      2.00000
     96      -8.9541      2.00000
     97      -8.9068      2.00000
     98      -8.8609      2.00000
     99      -8.7877      2.00000
    100      -8.7647      2.00000
    101      -8.6648      2.00000
    102      -8.4902      2.00000
    103      -8.3438      2.00000
    104      -8.2670      2.00000
    105      -8.2401      2.00000
    106      -8.1306      2.00000
    107      -8.0912      2.00000
    108      -8.0711      2.00000
    109      -8.0635      2.00000
    110      -8.0203      2.00000
    111      -7.9881      2.00000
    112      -7.9698      2.00000
    113      -7.9205      2.00000
    114      -7.8990      2.00000
    115      -7.8897      2.00000
    116      -7.8824      2.00000
    117      -7.7943      2.00000
    118      -7.7850      2.00000
    119      -7.7228      2.00000
    120      -7.7030      2.00000
    121      -7.6464      2.00000
    122      -7.6292      2.00000
    123      -7.6221      2.00000
    124      -7.5923      2.00000
    125      -7.5628      2.00000
    126      -7.5342      2.00000
    127      -7.5180      2.00000
    128      -7.5035      2.00000
    129      -7.4596      2.00000
    130      -7.4344      2.00000
    131      -7.4124      2.00000
    132      -7.3893      2.00000
    133      -7.3809      2.00000
    134      -7.3176      2.00000
    135      -7.2762      2.00000
    136      -7.1955      2.00000
    137      -7.1894      2.00000
    138      -6.9267      2.00000
    139      -6.7841      2.00000
    140      -6.6429      2.00000
    141      -6.5945      2.00000
    142      -6.2461      2.00000
    143      -5.7892      2.00000
    144      -5.7831      2.00000
    145      -5.7539      2.00000
    146      -5.6789      2.00000
    147      -5.6266      2.00000
    148      -5.5264      2.00000
    149      -5.5036      2.00000
    150      -5.4585      2.00000
    151      -5.4246      2.00000
    152      -5.3995      2.00000
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    154      -5.3501      2.00000
    155      -5.2840      2.00000
    156      -5.2538      2.00000
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    158      -5.2272      2.00000
    159      -5.1898      2.00000
    160      -5.1778      2.00000
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    162      -5.1246      2.00000
    163      -5.1091      2.00000
    164      -5.0733      2.00000
    165      -5.0590      2.00000
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    168      -5.0083      2.00000
    169      -4.9759      2.00000
    170      -4.9628      2.00000
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    172      -4.9396      2.00000
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    175      -4.8446      2.00000
    176      -4.8302      2.00000
    177      -4.7990      2.00000
    178      -4.7664      2.00000
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    180      -4.6870      2.00000
    181      -4.6817      2.00000
    182      -4.6637      2.00000
    183      -4.6314      2.00000
    184      -4.6187      2.00000
    185      -4.5942      2.00000
    186      -4.5889      2.00000
    187      -4.5675      2.00000
    188      -4.5145      2.00000
    189      -4.4999      2.00000
    190      -4.4773      2.00000
    191      -4.4624      2.00000
    192      -4.4147      2.00000
    193      -4.4104      2.00000
    194      -4.3743      2.00000
    195      -4.3513      2.00000
    196      -4.3121      2.00000
    197      -4.2881      2.00000
    198      -4.2727      2.00000
    199      -4.2532      2.00000
    200      -4.2061      2.00000
    201      -4.1943      2.00000
    202      -4.1541      2.00000
    203      -4.1504      2.00000
    204      -4.1239      2.00000
    205      -4.1075      2.00000
    206      -4.0909      2.00000
    207      -4.0673      2.00000
    208      -4.0557      2.00000
    209      -4.0377      2.00000
    210      -3.9937      2.00000
    211      -3.9892      2.00000
    212      -3.9718      2.00000
    213      -3.9547      2.00000
    214      -3.9345      2.00000
    215      -3.9132      2.00000
    216      -3.8844      2.00000
    217      -3.8611      2.00000
    218      -3.8418      2.00000
    219      -3.8390      2.00000
    220      -3.8091      2.00000
    221      -3.7889      2.00000
    222      -3.7540      2.00000
    223      -3.7385      2.00000
    224      -3.6958      2.00000
    225      -3.6747      2.00000
    226      -3.6534      2.00000
    227      -3.6359      2.00000
    228      -3.6129      2.00000
    229      -3.5733      2.00000
    230      -3.5633      2.00000
    231      -3.5540      2.00000
    232      -3.5382      2.00000
    233      -3.5052      2.00000
    234      -3.4835      2.00000
    235      -3.4701      2.00000
    236      -3.4277      2.00000
    237      -3.4115      2.00000
    238      -3.4028      2.00000
    239      -3.3564      2.00000
    240      -3.3408      2.00000
    241      -3.3089      2.00000
    242      -3.2828      2.00000
    243      -3.2163      2.00000
    244      -3.2069      2.00000
    245      -3.1872      2.00000
    246      -3.1718      2.00000
    247      -3.1391      2.00000
    248      -3.1348      2.00000
    249      -3.1227      2.00000
    250      -3.1033      2.00000
    251      -3.0770      2.00000
    252      -3.0692      2.00000
    253      -3.0537      2.00000
    254      -3.0358      2.00000
    255      -3.0188      2.00000
    256      -2.9929      2.00000
    257      -2.9809      2.00000
    258      -2.9730      2.00000
    259      -2.9433      2.00000
    260      -2.9232      2.00000
    261      -2.9071      2.00000
    262      -2.8955      2.00000
    263      -2.8701      2.00000
    264      -2.8281      2.00000
    265      -2.7769      2.00000
    266      -2.7675      2.00000
    267      -2.7376      2.00000
    268      -2.7086      2.00000
    269      -2.6747      2.00000
    270      -2.6568      2.00000
    271      -2.6423      2.00000
    272      -2.6085      2.00000
    273      -2.5821      2.00000
    274      -2.5672      2.00000
    275      -2.5300      2.00000
    276      -2.5061      2.00000
    277      -2.4708      2.00000
    278      -2.4197      2.00001
    279      -2.2389      2.00191
    280      -1.8977      1.99755
    281       3.0104     -0.00000
    282       3.4325     -0.00000
    283       3.5575     -0.00000
    284       3.5884     -0.00000
    285       4.0445      0.00000
    286       4.2169      0.00000
    287       4.4792      0.00000
    288       4.6020      0.00000
    289       4.6667      0.00000
    290       4.7460      0.00000
    291       4.8386      0.00000
    292       4.8713      0.00000
    293       4.9411      0.00000
    294       5.1069      0.00000
    295       5.2145      0.00000
    296       5.2556      0.00000
    297       5.3977      0.00000
    298       5.5425      0.00000
    299       5.5883      0.00000
    300       5.6413      0.00000
    301       5.7410      0.00000
    302       5.7680      0.00000
    303       5.8083      0.00000
    304       5.8187      0.00000
    305       5.9143      0.00000
    306       5.9953      0.00000
    307       6.0247      0.00000
    308       6.1066      0.00000
    309       6.1629      0.00000
    310       6.1760      0.00000
    311       6.2230      0.00000
    312       6.2616      0.00000
    313       6.2907      0.00000
    314       6.3833      0.00000
    315       6.4184      0.00000
    316       6.4592      0.00000
    317       6.4740      0.00000
    318       6.5227      0.00000
    319       6.5352      0.00000
    320       6.5608      0.00000
    321       6.6118      0.00000
    322       6.6589      0.00000
    323       6.6768      0.00000
    324       6.6991      0.00000
    325       6.7322      0.00000
    326       6.7974      0.00000
    327       6.8231      0.00000
    328       6.8393      0.00000
    329       6.8482      0.00000
    330       6.8782      0.00000
    331       6.8962      0.00000
    332       6.9174      0.00000
    333       6.9356      0.00000
    334       6.9483      0.00000
    335       6.9584      0.00000
    336       7.0110      0.00000
    337       7.0389      0.00000
    338       7.0789      0.00000
    339       7.0892      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.0670      2.00000
      2     -21.6406      2.00000
      3     -21.6036      2.00000
      4     -21.5563      2.00000
      5     -21.4858      2.00000
      6     -21.4524      2.00000
      7     -21.3970      2.00000
      8     -21.2947      2.00000
      9     -21.2892      2.00000
     10     -21.2817      2.00000
     11     -21.2551      2.00000
     12     -21.2246      2.00000
     13     -21.2133      2.00000
     14     -21.2006      2.00000
     15     -21.1889      2.00000
     16     -21.1336      2.00000
     17     -20.9489      2.00000
     18     -20.9081      2.00000
     19     -20.8445      2.00000
     20     -20.7706      2.00000
     21     -20.6506      2.00000
     22     -20.6088      2.00000
     23     -20.5410      2.00000
     24     -20.5204      2.00000
     25     -20.5012      2.00000
     26     -20.4840      2.00000
     27     -20.4694      2.00000
     28     -20.4527      2.00000
     29     -20.3762      2.00000
     30     -20.3047      2.00000
     31     -20.2670      2.00000
     32     -20.2536      2.00000
     33     -20.2497      2.00000
     34     -20.1974      2.00000
     35     -20.1857      2.00000
     36     -20.0609      2.00000
     37     -20.0163      2.00000
     38     -19.9914      2.00000
     39     -19.9445      2.00000
     40     -19.9282      2.00000
     41     -19.8933      2.00000
     42     -19.8734      2.00000
     43     -19.8395      2.00000
     44     -19.8255      2.00000
     45     -19.8032      2.00000
     46     -19.7927      2.00000
     47     -19.7751      2.00000
     48     -19.7660      2.00000
     49     -19.7589      2.00000
     50     -19.7516      2.00000
     51     -19.7404      2.00000
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     66     -19.5837      2.00000
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    297       5.2789      0.00000
    298       5.3332      0.00000
    299       5.4532      0.00000
    300       5.5554      0.00000
    301       5.6340      0.00000
    302       5.7544      0.00000
    303       5.9217      0.00000
    304       5.9686      0.00000
    305       5.9980      0.00000
    306       6.1460      0.00000
    307       6.1623      0.00000
    308       6.2052      0.00000
    309       6.2866      0.00000
    310       6.3097      0.00000
    311       6.3537      0.00000
    312       6.3875      0.00000
    313       6.4080      0.00000
    314       6.4448      0.00000
    315       6.4847      0.00000
    316       6.5196      0.00000
    317       6.5565      0.00000
    318       6.5883      0.00000
    319       6.6197      0.00000
    320       6.6319      0.00000
    321       6.6633      0.00000
    322       6.6836      0.00000
    323       6.7286      0.00000
    324       6.7454      0.00000
    325       6.7967      0.00000
    326       6.8188      0.00000
    327       6.8556      0.00000
    328       6.8635      0.00000
    329       6.8866      0.00000
    330       6.8981      0.00000
    331       6.9454      0.00000
    332       6.9587      0.00000
    333       6.9845      0.00000
    334       7.0068      0.00000
    335       7.0202      0.00000
    336       7.0527      0.00000
    337       7.0854      0.00000
    338       7.1091      0.00000
    339       7.1572      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
 19.189  26.777  -0.002  -0.001  -0.001  -0.004  -0.002  -0.002
 26.777  37.371  -0.003  -0.002  -0.001  -0.005  -0.003  -0.003
 -0.002  -0.003   4.280  -0.000   0.000   7.982  -0.000   0.000
 -0.001  -0.002  -0.000   4.280  -0.000  -0.000   7.982  -0.000
 -0.001  -0.001   0.000  -0.000   4.280   0.000  -0.000   7.982
 -0.004  -0.005   7.982  -0.000   0.000  14.896  -0.001   0.000
 -0.002  -0.003  -0.000   7.982  -0.000  -0.001  14.896  -0.001
 -0.002  -0.003   0.000  -0.000   7.982   0.000  -0.001  14.896
 total augmentation occupancy for first ion, spin component:           1
 13.355  -7.077   0.199   0.006   0.073  -0.081  -0.005  -0.032
 -7.077   3.881  -0.117  -0.002  -0.041   0.047   0.002   0.019
  0.199  -0.117   5.978   0.058  -0.117  -1.967  -0.015   0.046
  0.006  -0.002   0.058   6.439   0.020  -0.015  -2.147  -0.009
  0.073  -0.041  -0.117   0.020   5.973   0.045  -0.009  -1.964
 -0.081   0.047  -1.967  -0.015   0.045   0.667   0.005  -0.017
 -0.005   0.002  -0.015  -2.147  -0.009   0.005   0.735   0.003
 -0.032   0.019   0.046  -0.009  -1.964  -0.017   0.003   0.666


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   483.59719   483.59719   483.59719
  Ewald   57489.24293 57521.86657-68998.25766   -45.12561   333.44827  -149.41224
  Hartree 67606.86312 67303.75774-56877.73508    10.97167   317.57300   -53.51501
  E(xc)   -2609.80155 -2607.97060 -2609.34519     0.80548    -0.09189    -0.30186
  Local  ************************117988.95145    54.34899  -653.77320   162.26951
  n-local  -804.58591  -797.26419  -780.74403   -10.94826    -0.95294    -3.56424
  augment   337.14211   331.37749   328.70508    -0.03564     0.28337     2.93646
  Kinetic 10553.99313 10461.97035 10416.77367    -2.57304     2.60548    43.02826
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -20.7699970    -31.6301297    -48.0545536      7.4435855     -0.9079127      1.4408822
  in kB      -14.9594166    -22.7813364    -34.6108903      5.3611802     -0.6539165      1.0377833
  external PRESSURE =     -24.1172144 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
 -----------------------------------------------------------------------------------------------
   0.436E+01 0.106E+02 0.738E+02   -.391E+01 -.976E+01 -.735E+02   -.447E+00 -.735E+00 -.117E+00   -.893E-04 -.899E-04 0.443E-04
   0.229E+01 0.766E+01 0.232E+03   -.243E+01 -.744E+01 -.231E+03   0.721E-01 -.274E+00 -.396E+00   -.698E-05 -.400E-04 0.152E-03
   0.409E+02 0.529E+02 -.454E+03   -.406E+02 -.539E+02 0.454E+03   -.274E+00 0.963E+00 -.464E+00   -.646E-04 -.573E-04 0.472E-03
   0.221E+01 -.922E+01 0.508E+03   -.254E+01 0.119E+02 -.509E+03   0.329E+00 -.269E+01 0.138E+01   -.530E-04 -.102E-03 0.105E-03
   0.158E+02 -.137E+01 -.767E+02   -.133E+02 0.228E+01 0.773E+02   -.256E+01 -.507E+00 -.931E+00   -.132E-03 -.822E-04 0.590E-04
   0.816E+01 0.264E+00 0.375E+03   -.797E+01 -.961E-01 -.376E+03   -.192E+00 -.153E+00 0.205E+00   -.555E-04 -.921E-04 0.268E-03
   -.111E+02 0.113E+01 -.226E+03   0.480E+01 0.651E+00 0.226E+03   0.642E+01 -.162E+01 0.160E+00   -.352E-04 -.918E-04 0.198E-03
   -.283E+00 0.447E+00 0.751E+02   0.178E+00 -.600E+00 -.747E+02   0.568E-02 -.458E-01 -.470E-01   -.810E-04 0.957E-04 0.355E-04
   -.353E+00 0.577E+01 0.228E+03   0.261E+00 -.541E+01 -.227E+03   0.776E-01 -.351E+00 -.330E+00   -.424E-05 0.593E-04 0.148E-03
   0.133E+02 -.518E+02 -.456E+03   -.167E+02 0.521E+02 0.454E+03   0.310E+01 -.526E+00 0.986E+00   -.692E-04 0.432E-04 0.444E-03
   0.300E+01 -.144E+02 0.510E+03   -.324E+01 0.170E+02 -.511E+03   0.245E+00 -.261E+01 0.152E+01   -.678E-04 0.170E-03 0.319E-04
   0.107E+02 0.299E+01 -.101E+03   -.102E+02 -.333E+01 0.101E+03   -.291E+00 0.206E+00 0.660E+00   -.142E-03 0.890E-04 0.474E-04
   0.663E+01 -.217E+01 0.374E+03   -.656E+01 0.217E+01 -.374E+03   -.795E-01 -.295E-01 0.287E+00   -.630E-04 0.678E-04 0.253E-03
   0.184E+01 0.172E+02 -.271E+03   -.924E+00 -.164E+02 0.272E+03   -.918E+00 -.719E+00 -.110E+01   0.246E-04 0.135E-03 0.153E-03
   -.353E+01 -.193E+01 0.813E+02   0.359E+01 0.151E+01 -.815E+02   -.394E-01 0.386E+00 0.156E+00   0.803E-04 -.122E-03 0.378E-04
   -.644E+01 0.629E+01 0.227E+03   0.644E+01 -.598E+01 -.228E+03   0.724E-01 -.329E+00 0.152E+00   0.366E-05 -.274E-04 0.201E-03
   -.452E+02 0.864E+02 -.488E+03   0.421E+02 -.827E+02 0.486E+03   0.297E+01 -.372E+01 0.222E+01   0.730E-04 -.106E-03 0.443E-03
   -.575E+01 -.443E+01 0.511E+03   0.536E+01 0.718E+01 -.513E+03   0.441E+00 -.277E+01 0.150E+01   -.606E-05 -.118E-03 0.224E-03
   0.255E+01 -.167E+02 -.661E+02   -.317E+01 0.178E+02 0.660E+02   0.343E+00 -.296E+00 0.550E-04   0.138E-03 -.170E-04 0.230E-04
   -.125E+01 0.673E+00 0.381E+03   0.129E+01 -.671E+00 -.381E+03   -.120E-01 0.285E-01 -.418E+00   0.827E-04 -.111E-03 0.262E-03
   -.689E+01 -.228E+02 -.227E+03   0.979E+01 0.226E+02 0.226E+03   -.289E+01 0.190E+00 0.146E+01   0.497E-04 -.109E-03 0.237E-03
   -.274E+01 -.811E+01 0.750E+02   0.256E+01 0.717E+01 -.744E+02   0.123E+00 0.888E+00 -.312E+00   0.622E-04 0.999E-04 0.962E-04
   0.426E-01 0.461E+01 0.233E+03   0.324E+00 -.437E+01 -.233E+03   -.318E+00 -.200E+00 0.157E+00   0.126E-04 0.509E-04 0.197E-03
   -.198E+02 -.718E+02 -.464E+03   0.162E+02 0.735E+02 0.469E+03   0.283E+01 -.181E+01 -.464E+01   0.661E-04 0.149E-03 0.428E-03
   -.650E+01 -.674E+01 0.512E+03   0.596E+01 0.952E+01 -.514E+03   0.574E+00 -.278E+01 0.151E+01   -.530E-05 0.194E-03 0.195E-03
   -.312E+01 0.301E+01 -.103E+03   0.216E+01 -.453E+01 0.102E+03   0.134E+01 0.862E+00 0.232E+01   0.147E-03 0.141E-04 0.670E-04
   -.265E+01 -.643E+01 0.385E+03   0.244E+01 0.606E+01 -.385E+03   0.210E+00 0.382E+00 -.156E+00   0.930E-04 0.806E-04 0.245E-03
   -.223E+02 0.188E+02 -.281E+03   0.197E+02 -.192E+02 0.280E+03   0.257E+01 0.379E+00 0.830E+00   -.110E-04 0.132E-03 0.262E-03
   -.272E+02 0.248E+02 -.548E+03   0.310E+02 -.243E+02 0.545E+03   -.372E+01 -.512E+00 0.272E+01   -.385E-04 -.164E-03 0.575E-03
   -.488E+01 0.636E+02 -.573E+03   0.189E+01 -.617E+02 0.569E+03   0.291E+01 -.102E+01 0.362E+01   0.147E-03 -.187E-03 0.563E-03
   0.501E+02 -.332E+02 -.539E+03   -.415E+02 0.313E+02 0.544E+03   -.653E+01 0.453E+00 -.617E+01   0.155E-03 -.138E-03 0.405E-03
   0.762E+02 -.479E+02 0.903E+03   -.960E+02 0.410E+02 -.928E+03   0.198E+02 0.690E+01 0.254E+02   0.459E-04 -.323E-04 -.218E-03
   0.512E+02 -.264E+02 -.114E+03   -.616E+02 0.385E+02 0.127E+03   0.102E+02 -.122E+02 -.131E+02   -.208E-03 -.858E-04 0.589E-04
   0.108E+03 0.532E+01 0.458E+03   -.132E+03 -.704E+01 -.457E+03   0.240E+02 0.176E+01 -.473E+00   -.430E-04 -.134E-03 0.288E-03
   0.782E+02 0.935E+02 -.344E+03   -.856E+02 -.104E+03 0.325E+03   0.737E+01 0.105E+02 0.193E+02   -.905E-04 -.227E-03 0.447E-03
   -.382E+02 0.794E+02 0.863E+03   0.316E+02 -.109E+03 -.848E+03   0.656E+01 0.291E+02 -.146E+02   -.136E-03 -.284E-03 -.181E-03
   -.631E+02 -.291E+02 0.694E+02   0.815E+02 0.386E+02 -.782E+02   -.185E+02 -.972E+01 0.868E+01   -.206E-03 -.188E-03 -.232E-04
   -.857E+02 0.660E+01 0.448E+03   0.107E+03 -.917E+01 -.447E+03   -.211E+02 0.247E+01 -.279E+00   -.504E-04 -.439E-04 0.354E-03
   0.960E+01 -.192E+02 -.634E+03   -.330E+00 0.532E+01 0.649E+03   -.929E+01 0.137E+02 -.159E+02   -.630E-04 -.163E-03 0.548E-03
   0.168E+02 0.974E+02 0.708E+03   -.205E+02 -.120E+03 -.713E+03   0.371E+01 0.230E+02 0.415E+01   -.124E-03 -.120E-03 0.368E-03
   0.630E+02 -.658E+01 -.972E+02   -.776E+02 0.311E+01 0.816E+02   0.141E+02 0.283E+01 0.170E+02   0.144E-03 -.128E-03 -.685E-04
   0.166E+02 -.937E+02 0.641E+03   -.184E+02 0.115E+03 -.636E+03   0.172E+01 -.212E+02 -.465E+01   -.108E-03 -.154E-03 0.268E-03
   0.439E+02 -.784E+02 -.326E+03   -.494E+02 0.945E+02 0.341E+03   0.548E+01 -.161E+02 -.157E+02   -.211E-03 -.188E-03 0.131E-03
   -.216E+02 0.971E+02 0.160E+03   0.285E+02 -.119E+03 -.150E+03   -.677E+01 0.217E+02 -.921E+01   -.644E-04 -.329E-04 0.596E-04
   0.775E+02 0.871E+02 -.861E+03   -.806E+02 -.708E+02 0.891E+03   0.314E+01 -.164E+02 -.306E+02   -.250E-03 0.179E-05 0.699E-03
   -.257E+02 -.456E+02 0.303E+03   0.322E+02 0.588E+02 -.314E+03   -.657E+01 -.132E+02 0.104E+02   -.485E-04 -.139E-03 0.193E-03
   -.614E+02 0.115E+03 -.934E+03   0.653E+02 -.122E+03 0.957E+03   -.391E+01 0.696E+01 -.223E+02   -.764E-05 -.195E-03 0.892E-03
   0.894E+02 -.470E+02 0.892E+03   -.116E+03 0.426E+02 -.912E+03   0.262E+02 0.448E+01 0.202E+02   0.134E-03 -.213E-03 0.228E-03
   0.722E+02 -.441E+02 -.686E+02   -.878E+02 0.533E+02 0.779E+02   0.153E+02 -.900E+01 -.980E+01   -.175E-03 0.436E-04 -.968E-05
   0.103E+03 -.224E+00 0.456E+03   -.127E+03 -.124E+01 -.455E+03   0.241E+02 0.154E+01 -.654E+00   -.420E-04 0.131E-03 0.317E-03
   -.776E+02 -.307E+01 -.425E+03   0.953E+02 -.113E+02 0.411E+03   -.176E+02 0.147E+02 0.141E+02   0.312E-05 0.338E-03 0.321E-03
   -.462E+02 0.852E+02 0.861E+03   0.404E+02 -.114E+03 -.845E+03   0.584E+01 0.288E+02 -.161E+02   -.167E-03 0.386E-03 0.795E-05
   -.515E+02 -.407E+02 0.604E+02   0.660E+02 0.513E+02 -.713E+02   -.145E+02 -.105E+02 0.108E+02   -.177E-03 0.211E-03 0.475E-04
   -.892E+02 0.381E+01 0.447E+03   0.111E+03 -.552E+01 -.447E+03   -.219E+02 0.165E+01 -.419E+00   -.582E-04 0.375E-04 0.354E-03
   -.686E+02 0.745E+02 -.701E+03   0.889E+02 -.829E+02 0.718E+03   -.203E+02 0.833E+01 -.171E+02   -.465E-05 0.154E-03 0.471E-03
   0.101E+02 0.949E+02 0.694E+03   -.123E+02 -.118E+03 -.696E+03   0.226E+01 0.232E+02 0.225E+01   -.141E-03 0.257E-03 0.413E-03
   0.445E+02 0.276E+02 -.143E+03   -.558E+02 -.312E+02 0.125E+03   0.116E+02 0.379E+01 0.169E+02   0.130E-03 0.160E-03 0.846E-04
   0.182E+02 -.984E+02 0.648E+03   -.199E+02 0.120E+03 -.644E+03   0.159E+01 -.211E+02 -.399E+01   -.131E-03 0.829E-04 0.173E-03
   0.567E+02 0.581E+01 -.401E+03   -.682E+02 -.330E+01 0.418E+03   0.115E+02 -.256E+01 -.170E+02   -.165E-03 0.189E-03 0.126E-03
   -.358E+02 0.771E+02 0.131E+03   0.452E+02 -.963E+02 -.118E+03   -.934E+01 0.192E+02 -.134E+02   -.531E-04 0.119E-03 -.767E-05
   -.411E+02 -.392E+02 0.346E+03   0.520E+02 0.497E+02 -.361E+03   -.109E+02 -.104E+02 0.157E+02   -.458E-04 0.998E-04 0.210E-03
   -.111E+03 -.762E+02 -.922E+03   0.123E+03 0.840E+02 0.945E+03   -.121E+02 -.779E+01 -.225E+02   -.122E-04 -.137E-03 0.812E-03
   0.689E+02 -.476E+02 0.909E+03   -.903E+02 0.409E+02 -.934E+03   0.214E+02 0.663E+01 0.246E+02   0.244E-05 0.320E-04 0.893E-04
   0.539E+02 -.188E+02 -.118E+03   -.670E+02 0.326E+02 0.133E+03   0.132E+02 -.138E+02 -.146E+02   0.250E-03 -.171E-03 -.279E-04
   0.600E+02 0.410E+02 0.545E+03   -.762E+02 -.518E+02 -.557E+03   0.162E+02 0.109E+02 0.119E+02   0.937E-04 -.113E-03 0.383E-03
   -.153E+02 0.110E+03 -.344E+03   0.511E+01 -.125E+03 0.325E+03   0.102E+02 0.150E+02 0.189E+02   0.249E-03 -.254E-03 0.466E-03
   -.574E+02 0.824E+02 0.856E+03   0.541E+02 -.111E+03 -.839E+03   0.329E+01 0.289E+02 -.168E+02   0.172E-03 -.233E-03 -.763E-04
   -.775E+02 -.457E+02 0.116E+03   0.956E+02 0.571E+02 -.130E+03   -.180E+02 -.115E+02 0.133E+02   0.984E-04 -.185E-03 0.347E-04
   -.327E+02 0.437E+02 0.345E+03   0.398E+02 -.562E+02 -.329E+03   -.714E+01 0.123E+02 -.158E+02   0.225E-04 -.747E-04 0.274E-03
   -.674E+02 -.104E+03 -.490E+03   0.767E+02 0.128E+03 0.484E+03   -.931E+01 -.240E+02 0.573E+01   -.105E-03 -.231E-03 0.597E-03
   -.543E-01 0.701E+02 0.696E+03   0.478E+00 -.869E+02 -.700E+03   -.337E+00 0.168E+02 0.346E+01   0.893E-04 -.167E-03 0.215E-03
   0.692E+01 0.610E+02 -.126E+03   -.112E+02 -.767E+02 0.112E+03   0.545E+01 0.154E+02 0.121E+02   -.189E-03 -.188E-03 0.256E-03
   0.554E+01 -.823E+02 0.643E+03   -.835E+01 0.102E+03 -.638E+03   0.274E+01 -.197E+02 -.510E+01   0.117E-03 -.186E-03 0.395E-03
   -.509E+01 -.145E+03 -.322E+03   -.199E+01 0.166E+03 0.336E+03   0.708E+01 -.210E+02 -.138E+02   0.281E-03 -.128E-03 0.115E-03
   -.309E+02 0.588E+02 0.147E+03   0.360E+02 -.740E+02 -.135E+03   -.523E+01 0.152E+02 -.120E+02   0.213E-04 -.793E-04 0.208E-03
   0.203E+02 0.209E+03 -.897E+03   -.274E+02 -.233E+03 0.912E+03   0.689E+01 0.245E+02 -.143E+02   0.296E-03 -.112E-03 0.791E-03
   -.144E+02 -.618E+02 0.290E+03   0.179E+02 0.781E+02 -.299E+03   -.338E+01 -.163E+02 0.882E+01   0.729E-04 -.143E-03 0.168E-03
   0.736E+02 0.115E+03 -.994E+03   -.857E+02 -.118E+03 0.102E+04   0.123E+02 0.227E+01 -.291E+02   0.675E-04 -.175E-03 0.769E-03
   0.710E+02 -.472E+02 0.905E+03   -.931E+02 0.413E+02 -.929E+03   0.222E+02 0.591E+01 0.237E+02   0.247E-04 -.331E-03 0.482E-03
   0.457E+02 -.576E+02 -.112E+03   -.569E+02 0.698E+02 0.127E+03   0.110E+02 -.121E+02 -.156E+02   0.240E-03 0.140E-03 -.608E-04
   0.623E+02 0.448E+02 0.564E+03   -.782E+02 -.567E+02 -.578E+03   0.159E+02 0.120E+02 0.138E+02   0.109E-03 0.133E-03 0.438E-03
   -.538E+01 0.769E+01 -.493E+03   0.652E+01 -.230E+02 0.483E+03   -.119E+01 0.151E+02 0.103E+02   0.232E-04 0.257E-03 0.485E-03
   -.549E+02 0.820E+02 0.857E+03   0.505E+02 -.111E+03 -.840E+03   0.438E+01 0.289E+02 -.168E+02   0.177E-03 0.360E-03 0.171E-03
   -.600E+02 -.360E+02 0.815E+02   0.751E+02 0.481E+02 -.943E+02   -.151E+02 -.119E+02 0.127E+02   0.107E-03 0.177E-03 0.154E-03
   -.508E+02 0.348E+02 0.359E+03   0.614E+02 -.466E+02 -.346E+03   -.106E+02 0.117E+02 -.135E+02   0.295E-04 0.816E-04 0.301E-03
   -.108E+03 0.584E+02 -.646E+03   0.127E+03 -.661E+02 0.653E+03   -.188E+02 0.774E+01 -.761E+01   -.107E-03 0.914E-04 0.505E-03
   0.444E+01 0.491E+02 0.702E+03   -.451E+01 -.641E+02 -.706E+03   0.156E+00 0.150E+02 0.366E+01   0.841E-04 0.238E-03 0.193E-03
   0.454E+02 0.637E+02 -.178E+03   -.591E+02 -.773E+02 0.162E+03   0.131E+02 0.139E+02 0.173E+02   -.117E-03 0.231E-03 0.852E-04
   0.121E+01 -.921E+02 0.655E+03   -.338E+01 0.113E+03 -.651E+03   0.207E+01 -.205E+02 -.411E+01   0.149E-03 0.107E-03 0.322E-03
   0.267E+02 0.172E+02 -.388E+03   -.366E+02 -.109E+02 0.400E+03   0.991E+01 -.631E+01 -.122E+02   0.242E-03 0.122E-03 0.208E-03
   -.359E+02 0.230E+02 0.127E+03   0.456E+02 -.304E+02 -.113E+03   -.972E+01 0.741E+01 -.146E+02   0.144E-04 0.129E-03 0.160E-03
   0.596E+02 -.949E+02 -.639E+03   -.755E+02 0.890E+02 0.619E+03   0.155E+02 0.623E+01 0.213E+02   0.422E-03 0.126E-03 0.700E-03
   -.232E+02 -.525E+02 0.302E+03   0.289E+02 0.656E+02 -.313E+03   -.568E+01 -.131E+02 0.112E+02   0.547E-04 0.124E-03 0.221E-03
   0.502E+02 -.131E+03 -.828E+03   -.287E+02 0.119E+03 0.822E+03   -.204E+02 0.117E+02 0.445E+01   -.574E-04 0.140E-03 0.806E-03
   0.506E+02 0.928E+02 -.913E+03   -.494E+02 -.947E+02 0.926E+03   -.186E+01 0.255E+01 -.132E+02   0.299E-03 -.443E-03 0.885E-03
   0.952E+01 -.110E+02 -.500E+03   -.305E+02 0.354E+02 0.494E+03   0.209E+02 -.244E+02 0.656E+01   0.301E-03 -.323E-03 0.579E-03
   -.805E+02 -.165E+03 -.943E+03   0.108E+03 0.158E+03 0.970E+03   -.276E+02 0.663E+01 -.262E+02   -.905E-04 0.240E-03 0.457E-03
   -.104E+03 0.968E+01 -.923E+03   0.126E+03 0.212E+02 0.933E+03   -.220E+02 -.308E+02 -.102E+02   -.369E-03 -.242E-03 0.120E-02
   0.890E+02 -.146E+03 -.684E+03   -.102E+03 0.168E+03 0.656E+03   0.133E+02 -.220E+02 0.280E+02   -.255E-03 0.108E-03 0.764E-03
   -.102E+03 0.855E+02 -.907E+03   0.914E+02 -.117E+03 0.920E+03   0.103E+02 0.319E+02 -.126E+02   0.323E-03 -.533E-03 0.374E-03
   0.130E+03 -.129E+03 -.851E+03   -.156E+03 0.147E+03 0.839E+03   0.268E+02 -.180E+02 0.136E+02   -.262E-04 -.176E-03 0.744E-04
   -.121E+02 -.496E+02 0.134E+03   0.143E+02 0.564E+02 -.133E+03   -.212E+01 -.687E+01 -.537E+00   -.216E-04 -.666E-04 -.457E-04
   -.437E+02 -.177E+02 0.210E+03   0.475E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.707E+01   -.499E-04 -.742E-04 -.336E-04
   -.197E+02 -.467E+02 0.140E+03   0.228E+02 0.532E+02 -.140E+03   -.307E+01 -.656E+01 0.126E+00   -.285E-04 -.304E-04 0.252E-04
   -.431E+02 -.137E+02 0.210E+03   0.469E+02 0.156E+02 -.218E+03   -.373E+01 -.196E+01 0.720E+01   -.543E-04 0.782E-04 -.670E-05
   -.144E+02 -.492E+02 0.135E+03   0.167E+02 0.560E+02 -.134E+03   -.229E+01 -.675E+01 -.479E+00   -.858E-05 -.575E-04 -.106E-04
   -.409E+02 -.152E+02 0.212E+03   0.442E+02 0.173E+02 -.219E+03   -.327E+01 -.210E+01 0.739E+01   0.355E-04 -.702E-04 -.343E-04
   -.169E+02 -.485E+02 0.136E+03   0.195E+02 0.552E+02 -.135E+03   -.259E+01 -.670E+01 -.330E+00   -.153E-04 -.498E-04 0.553E-04
   -.418E+02 -.148E+02 0.211E+03   0.451E+02 0.168E+02 -.219E+03   -.338E+01 -.199E+01 0.736E+01   0.422E-04 0.689E-04 -.585E-05
   -.298E+02 0.389E+02 -.280E+02   0.352E+02 -.421E+02 0.235E+02   -.547E+01 0.320E+01 0.455E+01   0.671E-04 -.583E-04 0.544E-04
   0.455E+02 0.541E+02 -.950E+02   -.514E+02 -.588E+02 0.916E+02   0.578E+01 0.465E+01 0.341E+01   -.406E-04 0.265E-04 0.105E-03
   0.481E+02 -.750E+02 -.145E+03   -.530E+02 0.815E+02 0.145E+03   0.502E+01 -.653E+01 0.553E+00   0.388E-04 0.130E-04 0.841E-04
   -.250E+02 0.747E+02 -.161E+03   0.273E+02 -.824E+02 0.161E+03   -.229E+01 0.776E+01 -.364E+00   -.611E-04 -.825E-05 0.176E-03
   0.274E+02 -.396E+01 -.197E+03   -.317E+02 0.142E+01 0.204E+03   0.420E+01 0.255E+01 -.656E+01   -.386E-04 -.527E-05 0.130E-03
   -.826E+02 -.422E+02 -.156E+03   0.891E+02 0.465E+02 0.157E+03   -.685E+01 -.424E+01 -.108E+01   0.457E-04 -.719E-04 0.292E-04
   -.792E+01 -.641E+01 -.187E+03   0.971E+01 0.579E+01 0.192E+03   -.200E+01 0.595E+00 -.681E+01   0.251E-04 -.622E-04 -.807E-04
   0.449E+02 -.707E+02 -.203E+03   -.475E+02 0.755E+02 0.211E+03   0.215E+01 -.433E+01 -.753E+01   -.786E-05 -.279E-06 0.910E-04
 -----------------------------------------------------------------------------------------------
   -.921E+02 -.831E+02 0.447E+02   0.362E-12 -.867E-12 0.313E-12   0.921E+02 0.831E+02 -.446E+02   0.929E-03 -.255E-02 0.289E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.20464      1.27146      9.04671        -0.002558      0.097254      0.207605
      3.59852      1.21201      7.19910        -0.066075     -0.054432      0.064748
      2.95594      0.86475     14.26889         0.061172      0.033451     -0.048441
      0.93550      3.87752      3.50982        -0.002812     -0.038334      0.098878
      0.86725      3.72603     10.84013        -0.034686      0.406960     -0.353964
      3.38170      3.61775      5.35951        -0.004175      0.014544      0.043607
      3.33657      3.40721     12.59384         0.088823      0.165692      0.269607
      1.21249      6.15458      8.95201        -0.099501     -0.198762      0.316178
      3.65594      6.08705      7.18763        -0.014825      0.009959      0.167008
      3.13109      5.82761     14.45418        -0.337201     -0.235000     -0.793375
      1.06302      8.73520      3.43736         0.001350      0.000101      0.093450
      0.81718      8.54004     10.86348         0.280660     -0.138492      0.028703
      3.46113      8.49872      5.35635        -0.011794     -0.034866      0.042655
      3.33083      8.18393     12.62870        -0.001634      0.023084     -0.012900
      6.04509      1.69179      9.06343         0.023105     -0.032109     -0.076967
      8.42924      0.96791      7.22369         0.071877     -0.018936      0.028248
      7.92581      1.18864     14.44953        -0.127377     -0.013336      0.026095
      5.77098      3.59982      3.48316         0.048007     -0.014829      0.122635
      5.80366      4.14238     10.80307        -0.274264      0.802516     -0.138211
      8.20936      3.39079      5.37960         0.030265      0.029976      0.044578
      8.12500      3.44330     12.56144         0.014028      0.015826     -0.019069
      6.11699      6.61877      9.02632        -0.064270     -0.052164      0.233993
      8.49158      5.89577      7.15046         0.048699      0.035589      0.141487
      7.93716      6.38962     15.27822        -0.783032     -0.164305      0.135798
      5.84218      8.47711      3.46119         0.041067      0.003924      0.129816
      5.70641      9.01642     10.85556         0.392016     -0.660598      0.667424
      8.30775      8.28976      5.30811         0.000379      0.008109      0.025593
      8.15744      8.34337     12.76853        -0.060160     -0.021047      0.043325
      9.39723      3.77920     15.24477         0.016179      0.002283      0.023151
      5.29709      2.12335     15.27100        -0.079523      0.832889      0.426669
      5.69867      4.97992     16.85107         2.058896     -1.487444     -1.174515
      0.65333      0.17188      2.42458        -0.011134     -0.005013     -0.028185
      0.74994      0.30361     10.27605        -0.115986      0.025964     -0.121013
      2.89341      2.36961      6.29161        -0.000520      0.040430     -0.027371
      2.96484      1.83061     12.94502        -0.020691      0.138514      0.042989
      1.46045      2.64167      2.52413         0.010712      0.025001     -0.036676
      1.47769      2.71859      9.72552        -0.027496     -0.175144     -0.143772
      4.03057      4.79419      6.27937         0.018247     -0.104743     -0.066876
      3.47311      4.31543     13.97572        -0.018961     -0.166415     -0.102811
      4.48867      3.03385      4.31613         0.052075     -0.018831     -0.053525
      4.32554      3.67707     11.26406        -0.497111     -0.637324      1.396986
      2.12600      4.26732      4.55778        -0.065638      0.023273     -0.043687
      1.89480      3.96233     12.04334         0.014727      0.030861      0.039770
      2.56083      0.70821      8.35057         0.054028     -0.006631     -0.077017
      1.47229      0.71128     14.92837        -0.032171     -0.012302      0.011917
      0.09234      1.43359      7.87808        -0.058492      0.018510     -0.090599
      8.73385      2.25037     15.41555         0.022842      0.016791      0.035013
      0.45069      5.09392      2.57366        -0.007762      0.005746     -0.022368
      0.64666      5.15975     10.10701        -0.231396      0.161811     -0.448394
      2.96019      7.25541      6.28748        -0.017795      0.078897     -0.069791
      3.66643      6.69874     13.17799         0.057706      0.293346     -0.016182
      1.57142      7.45479      2.50207         0.007935     -0.020819     -0.033172
      1.35941      7.60751      9.65855        -0.024449      0.087747     -0.022444
      4.06550      9.69238      6.28906         0.020636     -0.061934     -0.041577
      3.64294      9.19519     13.86304        -0.037216     -0.050486     -0.023305
      4.59993      7.91068      4.35144         0.043750      0.002399     -0.038181
      4.24174      8.50351     11.33393         0.321858      0.096351     -0.327646
      2.23129      9.13437      4.50555        -0.051001      0.023694     -0.038086
      1.78324      8.43862     12.17369         0.022554     -0.044423      0.013491
      2.65578      5.64968      8.40041         0.076275      0.024629     -0.121632
      0.23574      6.28246      7.66394        -0.035920      0.057603     -0.125831
      9.04758      5.27663     15.89100        -0.223828      0.058275     -0.014636
      5.39286      9.64919      2.45196         0.007147     -0.009619     -0.038729
      5.56414      0.80571     10.34677         0.086647     -0.036506      0.180198
      7.92117      1.92295      6.01240        -0.028986      0.053529     -0.021966
      7.62847      1.95019     13.02334         0.007167      0.022373      0.003617
      6.29447      2.33133      2.54012        -0.011499      0.008194     -0.033392
      6.37552      3.18754      9.61375         0.072475     -0.094378      0.105610
      8.52188      4.35878      6.64657        -0.009506     -0.118914     -0.097011
      8.94706      4.18181     13.72824         0.002677      0.021611      0.058698
      9.45771      3.23266      4.35854         0.086498     -0.022277     -0.062734
      9.17844      3.20512     11.41567         1.187490     -0.303759     -1.836922
      6.93539      3.97313      4.56129        -0.078057      0.018609     -0.050408
      6.83971      4.25378     12.05206         0.003329      0.021022      0.013922
      7.34988      0.97375      8.43341        -0.057013      0.016290      0.011912
      6.50747      0.94416     15.25602        -0.192752      0.336387      0.090573
      4.90850      1.83569      7.92020         0.031581      0.004446      0.013870
      3.83432      1.44157     15.52541         0.247248      0.080235      0.050042
      5.35614      4.78866      2.48025        -0.009044      0.016792     -0.062913
      5.68422      5.66589     10.26642        -0.176255      0.090071     -0.388845
      8.00619      6.80270      5.89388        -0.032412      0.065315     -0.059555
      8.08947      7.00124     13.72615        -0.047201     -0.139770      0.233797
      6.33458      7.19421      2.52223         0.008240     -0.001575     -0.036323
      6.27448      8.11851      9.63065        -0.008165      0.080345     -0.135908
      8.62408      9.22829      6.60010         0.009180     -0.059621     -0.046926
      8.63296      9.53437     13.90390        -0.009384      0.029938      0.013259
      9.55504      8.15649      4.28762         0.091784     -0.020341     -0.049072
      9.08290      8.09782     11.38952        -0.693960      0.293620      1.675922
      7.03777      8.88650      4.49301        -0.092655      0.047072     -0.068408
      6.71729      8.84531     12.16314        -0.002453      0.016004      0.013186
      7.51958      6.08489      8.43223         0.007711     -0.017160     -0.073201
      6.47136      5.61788     15.41666        -0.315201      0.385299      1.301727
      5.02470      6.66391      7.83341        -0.035206      0.014803     -0.112166
      3.87866      6.04388     15.89714         1.075756     -1.106959     -1.197477
      5.45525      3.35837     16.32532        -0.633968      0.703437      0.100791
      5.28774      2.65443     13.69847        -0.052238     -0.037980      0.136940
      8.09314      7.60846     16.37800         0.015146     -0.069189     -0.039721
      1.18177      3.56286     15.75918        -0.060821      0.000983     -0.016049
      1.58612      6.31080     14.62700        -0.098206      0.075764      0.105801
      6.95478      4.52227     17.89396         0.163281      0.378735      0.035559
      4.77241      5.81047     17.99059         0.363767     -0.338209      1.453518
      0.96103      1.11568      2.52083         0.002017     -0.017600     -0.001803
      1.90207      2.92574      1.70741         0.006538     -0.015952      0.014593
      0.89076      5.98822      2.57460         0.006909      0.001577      0.004989
      2.00258      7.70348      1.66802        -0.001412     -0.009216      0.031589
      5.72800      0.84158      2.53904         0.005391     -0.012953     -0.016699
      6.67070      2.59686      1.68494         0.004589     -0.011355      0.016519
      5.73064      5.71084      2.54542         0.014729      0.012907      0.004808
      6.72419      7.44694      1.66909         0.010106     -0.015298      0.026177
      5.98829      2.23863     13.14698        -0.062293     -0.014619      0.027851
      0.79429      0.15602     14.49743        -0.060917     -0.024282     -0.021806
      7.48993      8.36636     16.28512         0.039316     -0.028813     -0.016925
      1.43803      2.61656     15.78970         0.000799      0.028648     -0.020287
      1.10935      5.99254     15.41578        -0.165875      0.022603      0.026893
      7.76339      5.05614     18.00859        -0.365514     -0.003867     -0.180990
      5.08084      5.70957     18.95274        -0.208544     -0.019423     -1.894001
      3.62187      6.51726     16.68519        -0.506390      0.479748      0.658676
 -----------------------------------------------------------------------------------
    total drift:                               -0.010011     -0.010637      0.068012


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -845.7645381791 eV

  energy  without entropy=     -845.7767383204  energy(sigma->0) =     -845.76860489
 


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




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



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        0.632   0.988   0.504   2.124
    4        0.627   0.982   0.503   2.113
    5        0.623   0.994   0.528   2.144
    6        0.619   0.975   0.509   2.103
    7        0.601   0.910   0.457   1.968
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.627   0.983   0.502   2.112
   11        0.627   0.983   0.505   2.115
   12        0.620   0.982   0.517   2.119
   13        0.619   0.975   0.508   2.102
   14        0.626   0.991   0.520   2.137
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.620   0.951   0.475   2.046
   18        0.629   0.982   0.501   2.112
   19        0.623   0.988   0.520   2.132
   20        0.617   0.981   0.519   2.118
   21        0.637   1.034   0.559   2.230
   22        0.619   0.989   0.526   2.134
   23        0.621   0.989   0.524   2.133
   24        0.615   0.915   0.440   1.970
   25        0.629   0.983   0.500   2.112
   26        0.615   0.966   0.502   2.084
   27        0.617   0.981   0.518   2.116
   28        0.600   0.895   0.436   1.931
   29        0.622   0.951   0.469   2.043
   30        0.619   0.947   0.470   2.035
   31        0.592   0.833   0.377   1.802
   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   4.227
   35        1.236   2.976   0.006   4.218
   36        1.238   2.972   0.010   4.220
   37        1.234   3.000   0.006   4.239
   38        1.233   2.996   0.005   4.233
   39        1.234   2.988   0.006   4.228
   40        1.235   2.990   0.006   4.230
   41        1.235   2.974   0.005   4.214
   42        1.234   2.991   0.005   4.230
   43        1.236   3.005   0.006   4.247
   44        1.235   2.991   0.006   4.232
   45        1.239   2.972   0.010   4.221
   46        1.230   3.005   0.005   4.240
   47        1.236   2.961   0.006   4.203
   48        1.239   2.972   0.009   4.220
   49        1.232   3.000   0.005   4.237
   50        1.235   2.988   0.006   4.228
   51        1.238   2.987   0.006   4.232
   52        1.238   2.972   0.010   4.219
   53        1.233   3.003   0.005   4.241
   54        1.233   2.993   0.005   4.231
   55        1.241   2.987   0.007   4.235
   56        1.235   2.991   0.006   4.231
   57        1.232   3.003   0.005   4.241
   58        1.234   2.992   0.005   4.231
   59        1.233   2.994   0.005   4.232
   60        1.236   2.989   0.006   4.230
   61        1.233   3.001   0.005   4.240
   62        1.242   2.947   0.006   4.195
   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        1.243   2.990   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   3.022   0.006   4.261
   73        1.232   2.996   0.005   4.233
   74        1.238   2.999   0.006   4.243
   75        1.232   3.004   0.005   4.241
   76        1.242   2.944   0.007   4.192
   77        1.231   3.005   0.005   4.241
   78        1.243   2.970   0.007   4.220
   79        1.239   2.973   0.009   4.221
   80        1.234   3.001   0.006   4.240
   81        1.235   2.994   0.006   4.235
   82        1.229   2.964   0.004   4.197
   83        1.238   2.972   0.010   4.220
   84        1.233   2.998   0.006   4.238
   85        1.232   2.999   0.005   4.236
   86        1.234   2.949   0.005   4.188
   87        1.229   3.009   0.004   4.242
   88        1.238   2.960   0.006   4.203
   89        1.233   2.995   0.005   4.233
   90        1.229   2.980   0.004   4.214
   91        1.231   3.007   0.005   4.244
   92        1.243   2.920   0.006   4.169
   93        1.231   3.007   0.005   4.242
   94        1.232   3.003   0.009   4.244
   95        1.226   2.962   0.004   4.191
   96        1.245   2.976   0.010   4.232
   97        1.244   2.950   0.011   4.205
   98        1.246   2.955   0.011   4.212
   99        1.245   2.963   0.011   4.219
  100        1.243   2.944   0.010   4.196
  101        1.248   2.918   0.009   4.175
  102        0.138   0.006   0.000   0.145
  103        0.153   0.006   0.000   0.159
  104        0.138   0.006   0.000   0.145
  105        0.153   0.006   0.000   0.159
  106        0.138   0.006   0.000   0.145
  107        0.153   0.006   0.000   0.159
  108        0.138   0.006   0.000   0.145
  109        0.153   0.006   0.000   0.159
  110        0.147   0.006   0.000   0.154
  111        0.148   0.006   0.000   0.154
  112        0.152   0.006   0.000   0.158
  113        0.148   0.006   0.000   0.154
  114        0.150   0.006   0.000   0.157
  115        0.152   0.006   0.000   0.158
  116        0.141   0.005   0.000   0.146
  117        0.152   0.007   0.000   0.159
--------------------------------------------------
tot         108.07  238.98   15.95  363.01
 

 total amount of memory used by VASP MPI-rank0   426136. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12070. 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):     1072.255
                            User time (sec):      880.177
                          System time (sec):      192.078
                         Elapsed time (sec):     1072.281
  
                   Maximum memory used (kb):      942768.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       311214
                          Major page faults:            0
                 Voluntary context switches:        22123