./iterations/neb0_image09_iter37_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  07:55:15
 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  0.122  0.132  0.386-  46 1.62  37 1.62  44 1.63  33 1.63
   2  0.367  0.125  0.307-  77 1.62  54 1.63  44 1.63  34 1.63
   3  0.304  0.090  0.609-  55 1.62  45 1.63  35 1.64  78 1.64
   4  0.094  0.399  0.150-  48 1.61  71 1.62  42 1.63  36 1.67
   5  0.087  0.383  0.463-  43 1.60  37 1.62  49 1.63  72 1.63
   6  0.345  0.372  0.229-  42 1.63  38 1.63  40 1.63  34 1.63
   7  0.341  0.352  0.537-  39 1.63  43 1.64  35 1.65  41 1.67
   8  0.123  0.633  0.382-  61 1.62  53 1.62  60 1.63  49 1.63
   9  0.373  0.626  0.307-  93 1.62  38 1.62  50 1.63  60 1.63
  10  0.317  0.599  0.614-  39 1.62  51 1.63  99 1.64  94 1.64
  11  0.107  0.897  0.147-  32 1.61  87 1.62  58 1.63  52 1.67
  12  0.082  0.877  0.464-  53 1.62  33 1.62  59 1.63  88 1.63
  13  0.353  0.873  0.229-  58 1.62  56 1.63  54 1.63  50 1.63
  14  0.339  0.841  0.539-  51 1.61  57 1.61  55 1.63  59 1.63
  15  0.619  0.175  0.387-  75 1.62  77 1.62  68 1.63  64 1.63
  16  0.863  0.100  0.308-  46 1.62  75 1.62  85 1.62  65 1.62
  17  0.812  0.123  0.617-  66 1.64  47 1.65  76 1.65  86 1.66
  18  0.590  0.370  0.149-  79 1.61  73 1.63  40 1.63  67 1.67
  19  0.594  0.426  0.461-  41 1.62  80 1.62  74 1.63  68 1.63
  20  0.841  0.349  0.230-  71 1.62  73 1.62  65 1.62  69 1.62
  21  0.832  0.354  0.536-  72 1.57  74 1.60  70 1.61  66 1.64
  22  0.626  0.680  0.385-  91 1.61  93 1.62  80 1.62  84 1.62
  23  0.870  0.606  0.305-  69 1.62  91 1.62  61 1.62  81 1.62
  24  0.814  0.658  0.653-  92 1.64  97 1.64  82 1.67  62 1.68
  25  0.598  0.871  0.148-  63 1.61  56 1.63  89 1.63  83 1.66
  26  0.584  0.926  0.464-  84 1.62  64 1.62  57 1.62  90 1.66
  27  0.851  0.852  0.227-  87 1.62  89 1.62  81 1.63  85 1.63
  28  0.834  0.856  0.545-  90 1.64  82 1.66  88 1.68  86 1.72
  29  0.964  0.389  0.651-  98 1.62  70 1.63  62 1.67  47 1.68
  30  0.544  0.219  0.653-  95 1.61  78 1.63  96 1.65  76 1.68
  31  0.625  0.483  0.722-  95 1.63  92 1.65 100 1.66 101 1.66
  32  0.065  0.019  0.104- 102 1.00  11 1.61
  33  0.075  0.032  0.439-  12 1.62   1 1.63
  34  0.295  0.244  0.269-   2 1.63   6 1.63
  35  0.307  0.190  0.553-   3 1.64   7 1.65
  36  0.148  0.272  0.108- 103 0.97   4 1.67
  37  0.150  0.280  0.415-   1 1.62   5 1.62
  38  0.412  0.493  0.268-   9 1.62   6 1.63
  39  0.354  0.443  0.596-  10 1.62   7 1.63
  40  0.459  0.312  0.184-   6 1.63  18 1.63
  41  0.442  0.378  0.481-  19 1.62   7 1.67
  42  0.216  0.439  0.195-   6 1.63   4 1.63
  43  0.191  0.406  0.515-   5 1.60   7 1.64
  44  0.261  0.074  0.357-   1 1.63   2 1.63
  45  0.151  0.075  0.637- 111 0.98   3 1.63
  46  0.008  0.148  0.336-  16 1.62   1 1.62
  47  0.896  0.232  0.658-  17 1.65  29 1.68
  48  0.044  0.524  0.110- 104 1.00   4 1.61
  49  0.065  0.531  0.432-   5 1.63   8 1.63
  50  0.302  0.746  0.269-   9 1.63  13 1.63
  51  0.374  0.689  0.560-  14 1.61  10 1.63
  52  0.159  0.766  0.107- 105 0.97  11 1.67
  53  0.138  0.782  0.412-  12 1.62   8 1.62
  54  0.415  0.996  0.269-   2 1.63  13 1.63
  55  0.372  0.944  0.592-   3 1.62  14 1.63
  56  0.470  0.813  0.186-  13 1.63  25 1.63
  57  0.433  0.874  0.484-  14 1.61  26 1.62
  58  0.227  0.938  0.192-  13 1.62  11 1.63
  59  0.181  0.868  0.520-  12 1.63  14 1.63
  60  0.271  0.581  0.359-   8 1.63   9 1.63
  61  0.022  0.646  0.327-  23 1.62   8 1.62
  62  0.932  0.545  0.677-  29 1.67  24 1.68
  63  0.552  0.991  0.105- 106 1.00  25 1.61
  64  0.569  0.084  0.442-  26 1.62  15 1.63
  65  0.811  0.198  0.257-  16 1.62  20 1.62
  66  0.781  0.200  0.556-  21 1.64  17 1.64
  67  0.644  0.240  0.109- 107 0.97  18 1.67
  68  0.652  0.328  0.410-  15 1.63  19 1.63
  69  0.873  0.448  0.284-  23 1.62  20 1.62
  70  0.914  0.430  0.586-  21 1.61  29 1.63
  71  0.969  0.333  0.186-  20 1.62   4 1.62
  72  0.940  0.330  0.487-  21 1.57   5 1.63
  73  0.710  0.409  0.195-  20 1.62  18 1.63
  74  0.700  0.437  0.515-  21 1.60  19 1.63
  75  0.752  0.101  0.360-  15 1.62  16 1.62
  76  0.668  0.099  0.652-  17 1.65  30 1.68
  77  0.502  0.189  0.338-  15 1.62   2 1.62
  78  0.395  0.148  0.663-  30 1.63   3 1.64
  79  0.548  0.492  0.106- 108 1.00  18 1.61
  80  0.582  0.582  0.438-  19 1.62  22 1.62
  81  0.820  0.699  0.252-  23 1.62  27 1.63
  82  0.823  0.719  0.587-  28 1.66  24 1.67
  83  0.648  0.739  0.108- 109 0.97  25 1.66
  84  0.642  0.834  0.411-  26 1.62  22 1.62
  85  0.883  0.948  0.282-  16 1.62  27 1.63
  86  0.884  0.979  0.594-  17 1.66  28 1.72
  87  0.979  0.838  0.183-  27 1.62  11 1.62
  88  0.930  0.832  0.486-  12 1.63  28 1.68
  89  0.720  0.913  0.192-  27 1.62  25 1.63
  90  0.687  0.909  0.520-  28 1.64  26 1.66
  91  0.770  0.625  0.360-  22 1.61  23 1.62
  92  0.671  0.573  0.665-  24 1.64  31 1.65
  93  0.514  0.685  0.335-  22 1.62   9 1.62
  94  0.400  0.619  0.674- 117 0.96  10 1.64
  95  0.560  0.338  0.700-  30 1.61  31 1.63
  96  0.544  0.278  0.587- 110 0.98  30 1.65
  97  0.832  0.783  0.700- 112 0.97  24 1.64
  98  0.121  0.365  0.672- 113 0.98  29 1.62
  99  0.158  0.651  0.622- 114 0.98  10 1.64
 100  0.758  0.434  0.761- 115 0.97  31 1.66
 101  0.524  0.571  0.766- 116 0.98  31 1.66
 102  0.097  0.116  0.108-  32 1.00
 103  0.193  0.301  0.073-  36 0.97
 104  0.090  0.616  0.110-  48 1.00
 105  0.204  0.792  0.071-  52 0.97
 106  0.586  0.087  0.109-  63 1.00
 107  0.683  0.268  0.072-  67 0.97
 108  0.586  0.587  0.109-  79 1.00
 109  0.688  0.765  0.071-  83 0.97
 110  0.614  0.233  0.563-  96 0.98
 111  0.081  0.018  0.618-  45 0.98
 112  0.770  0.861  0.696-  97 0.97
 113  0.146  0.268  0.673-  98 0.98
 114  0.106  0.618  0.655-  99 0.98
 115  0.829  0.503  0.767- 100 0.97
 116  0.551  0.558  0.805- 101 0.98
 117  0.372  0.683  0.703-  94 0.96
 
  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)
     0.121791400  0.131523800  0.386294000
     0.367460550  0.125422350  0.307429740
     0.304199300  0.089854970  0.609463110
     0.094170610  0.398967270  0.149954490
     0.087166450  0.383421370  0.462845390
     0.345209870  0.372309270  0.228907680
     0.340900320  0.351658460  0.537450750
     0.122596710  0.632648260  0.382252130
     0.373353390  0.625718250  0.306940250
     0.317041200  0.598802360  0.614065820
     0.107257270  0.897481950  0.146861500
     0.082028560  0.877453480  0.463842130
     0.353361300  0.873213000  0.228773020
     0.339301810  0.841427560  0.538730770
     0.618536690  0.174659210  0.387007930
     0.863207530  0.100372130  0.308479370
     0.812087570  0.122656200  0.616855280
     0.590407190  0.370469580  0.148816550
     0.593760250  0.426149000  0.461263750
     0.840642900  0.349017560  0.229765380
     0.831562450  0.353850540  0.536191890
     0.625915390  0.680285040  0.385423930
     0.869604980  0.606088910  0.305353430
     0.814235490  0.657552380  0.653271320
     0.597713780  0.870995190  0.147878940
     0.583780440  0.926341210  0.463504220
     0.850740490  0.851769180  0.226713770
     0.834489540  0.856348060  0.545292830
     0.964121940  0.388909310  0.650579530
     0.543605060  0.218638490  0.653436360
     0.625396270  0.483326950  0.721818590
     0.065213230  0.018680610  0.103631630
     0.075127800  0.032199330  0.438767930
     0.295099420  0.244220570  0.268693970
     0.307275590  0.189632790  0.553262890
     0.148043120  0.272139850  0.107880820
     0.149812860  0.280033460  0.415268970
     0.411799440  0.493039980  0.268171390
     0.353927230  0.442672010  0.595774710
     0.458811190  0.312386690  0.184371300
     0.442070410  0.378397300  0.480940590
     0.216344450  0.438970620  0.194686300
     0.191414090  0.406033380  0.514676040
     0.260968990  0.073721060  0.356579720
     0.151009450  0.075457930  0.636787570
     0.007642540  0.148162020  0.336411780
     0.895551950  0.232002540  0.657783460
     0.044417610  0.523799190  0.109994840
     0.064529020  0.530555140  0.431552430
     0.301952300  0.745619760  0.268517510
     0.374136590  0.688765390  0.560334090
     0.159431290  0.766081160  0.106939360
     0.137674280  0.781753450  0.412410500
     0.415383830  0.995711290  0.268585070
     0.371946170  0.943828650  0.591907440
     0.470228910  0.812866570  0.185878900
     0.433470120  0.873705000  0.483923300
     0.227150110  0.938446330  0.192456960
     0.180504120  0.867772140  0.519845980
     0.270712820  0.580833800  0.358707200
     0.022359170  0.645771590  0.327271120
     0.931634090  0.544901820  0.677267020
     0.551602380  0.991279290  0.104800320
     0.569179700  0.083726510  0.441786860
     0.811067750  0.198382460  0.256775860
     0.780920630  0.200426490  0.555946870
     0.644129350  0.240292220  0.108563440
     0.652446550  0.328159290  0.410498120
     0.872714570  0.448356440  0.283845140
     0.914339700  0.430457230  0.586301880
     0.968753680  0.332790070  0.186181920
     0.940093100  0.329963500  0.487412290
     0.709902640  0.408779740  0.194836020
     0.699618250  0.437362650  0.514785150
     0.752439570  0.100971920  0.360115750
     0.667558640  0.098985680  0.652161460
     0.501895550  0.189427200  0.338209490
     0.394579110  0.147585130  0.663486930
     0.547834790  0.492472340  0.106007610
     0.581503610  0.582496950  0.438356760
     0.819792460  0.699161100  0.251716910
     0.822968500  0.719097140  0.586956300
     0.648245240  0.739339900  0.107799590
     0.642078270  0.834194880  0.411219300
     0.883202950  0.948084180  0.281861570
     0.884404880  0.978862930  0.593678940
     0.978741430  0.838092200  0.183154540
     0.930289090  0.832071630  0.486296070
     0.720409540  0.913009030  0.191921700
     0.687137580  0.908801630  0.519577420
     0.769855280  0.625497020  0.360065400
     0.671242500  0.573343680  0.665121120
     0.513820880  0.684917630  0.334504850
     0.399508470  0.618711950  0.674358280
     0.560096870  0.337937520  0.700462960
     0.544062170  0.277914920  0.587416990
     0.832323520  0.782955690  0.699591580
     0.120946340  0.365342740  0.671819220
     0.158407900  0.650643910  0.621721030
     0.758398470  0.434132590  0.760783260
     0.524266430  0.571380690  0.765774770
     0.096791500  0.115537260  0.107740110
     0.193364540  0.301292740  0.073019520
     0.089579700  0.615576420  0.110035070
     0.203678490  0.791602890  0.071338170
     0.585996230  0.087408040  0.108517420
     0.682739690  0.267541050  0.072060390
     0.586266540  0.587110340  0.108789430
     0.688228400  0.765275110  0.071383700
     0.613651100  0.232804810  0.563406910
     0.081440340  0.018409140  0.618376290
     0.770279560  0.860651640  0.695602360
     0.145931850  0.267758120  0.672668740
     0.106045860  0.618074980  0.654661420
     0.829163740  0.502889280  0.766557240
     0.551382170  0.557775780  0.805498310
     0.371847520  0.682915360  0.703222400

  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) 
   0.12179140  0.13152380  0.38629400
   0.36746055  0.12542235  0.30742974
   0.30419930  0.08985497  0.60946311
   0.09417061  0.39896727  0.14995449
   0.08716645  0.38342137  0.46284539
   0.34520987  0.37230927  0.22890768
   0.34090032  0.35165846  0.53745075
   0.12259671  0.63264826  0.38225213
   0.37335339  0.62571825  0.30694025
   0.31704120  0.59880236  0.61406582
   0.10725727  0.89748195  0.14686150
   0.08202856  0.87745348  0.46384213
   0.35336130  0.87321300  0.22877302
   0.33930181  0.84142756  0.53873077
   0.61853669  0.17465921  0.38700793
   0.86320753  0.10037213  0.30847937
   0.81208757  0.12265620  0.61685528
   0.59040719  0.37046958  0.14881655
   0.59376025  0.42614900  0.46126375
   0.84064290  0.34901756  0.22976538
   0.83156245  0.35385054  0.53619189
   0.62591539  0.68028504  0.38542393
   0.86960498  0.60608891  0.30535343
   0.81423549  0.65755238  0.65327132
   0.59771378  0.87099519  0.14787894
   0.58378044  0.92634121  0.46350422
   0.85074049  0.85176918  0.22671377
   0.83448954  0.85634806  0.54529283
   0.96412194  0.38890931  0.65057953
   0.54360506  0.21863849  0.65343636
   0.62539627  0.48332695  0.72181859
   0.06521323  0.01868061  0.10363163
   0.07512780  0.03219933  0.43876793
   0.29509942  0.24422057  0.26869397
   0.30727559  0.18963279  0.55326289
   0.14804312  0.27213985  0.10788082
   0.14981286  0.28003346  0.41526897
   0.41179944  0.49303998  0.26817139
   0.35392723  0.44267201  0.59577471
   0.45881119  0.31238669  0.18437130
   0.44207041  0.37839730  0.48094059
   0.21634445  0.43897062  0.19468630
   0.19141409  0.40603338  0.51467604
   0.26096899  0.07372106  0.35657972
   0.15100945  0.07545793  0.63678757
   0.00764254  0.14816202  0.33641178
   0.89555195  0.23200254  0.65778346
   0.04441761  0.52379919  0.10999484
   0.06452902  0.53055514  0.43155243
   0.30195230  0.74561976  0.26851751
   0.37413659  0.68876539  0.56033409
   0.15943129  0.76608116  0.10693936
   0.13767428  0.78175345  0.41241050
   0.41538383  0.99571129  0.26858507
   0.37194617  0.94382865  0.59190744
   0.47022891  0.81286657  0.18587890
   0.43347012  0.87370500  0.48392330
   0.22715011  0.93844633  0.19245696
   0.18050412  0.86777214  0.51984598
   0.27071282  0.58083380  0.35870720
   0.02235917  0.64577159  0.32727112
   0.93163409  0.54490182  0.67726702
   0.55160238  0.99127929  0.10480032
   0.56917970  0.08372651  0.44178686
   0.81106775  0.19838246  0.25677586
   0.78092063  0.20042649  0.55594687
   0.64412935  0.24029222  0.10856344
   0.65244655  0.32815929  0.41049812
   0.87271457  0.44835644  0.28384514
   0.91433970  0.43045723  0.58630188
   0.96875368  0.33279007  0.18618192
   0.94009310  0.32996350  0.48741229
   0.70990264  0.40877974  0.19483602
   0.69961825  0.43736265  0.51478515
   0.75243957  0.10097192  0.36011575
   0.66755864  0.09898568  0.65216146
   0.50189555  0.18942720  0.33820949
   0.39457911  0.14758513  0.66348693
   0.54783479  0.49247234  0.10600761
   0.58150361  0.58249695  0.43835676
   0.81979246  0.69916110  0.25171691
   0.82296850  0.71909714  0.58695630
   0.64824524  0.73933990  0.10779959
   0.64207827  0.83419488  0.41121930
   0.88320295  0.94808418  0.28186157
   0.88440488  0.97886293  0.59367894
   0.97874143  0.83809220  0.18315454
   0.93028909  0.83207163  0.48629607
   0.72040954  0.91300903  0.19192170
   0.68713758  0.90880163  0.51957742
   0.76985528  0.62549702  0.36006540
   0.67124250  0.57334368  0.66512112
   0.51382088  0.68491763  0.33450485
   0.39950847  0.61871195  0.67435828
   0.56009687  0.33793752  0.70046296
   0.54406217  0.27791492  0.58741699
   0.83232352  0.78295569  0.69959158
   0.12094634  0.36534274  0.67181922
   0.15840790  0.65064391  0.62172103
   0.75839847  0.43413259  0.76078326
   0.52426643  0.57138069  0.76577477
   0.09679150  0.11553726  0.10774011
   0.19336454  0.30129274  0.07301952
   0.08957970  0.61557642  0.11003507
   0.20367849  0.79160289  0.07133817
   0.58599623  0.08740804  0.10851742
   0.68273969  0.26754105  0.07206039
   0.58626654  0.58711034  0.10878943
   0.68822840  0.76527511  0.07138370
   0.61365110  0.23280481  0.56340691
   0.08144034  0.01840914  0.61837629
   0.77027956  0.86065164  0.69560236
   0.14593185  0.26775812  0.67266874
   0.10604586  0.61807498  0.65466142
   0.82916374  0.50288928  0.76655724
   0.55138217  0.55777578  0.80549831
   0.37184752  0.68291536  0.70322240
 
 position of ions in cartesian coordinates  (Angst):
   1.18677437  1.28160999  9.04997222
   3.58065319  1.22215551  7.20236557
   2.96421532  0.87557558 14.27830671
   0.91762856  3.88766475  3.51308581
   0.84937778  3.73618052 10.84339369
   3.36383544  3.62790067  5.36277588
   3.32184181  3.42667256 12.59122419
   1.19462157  6.16472709  8.95528058
   3.63807491  6.09719886  7.19089796
   3.08935091  5.83492181 14.38613753
   1.04514916  8.74535132  3.44062423
   0.79931254  8.55018749 10.86674499
   3.44326558  8.50886690  5.35962111
   3.30626541  8.19913940 12.62121209
   6.02721944  1.70193523  9.06669794
   8.41137040  0.97805815  7.22695597
   7.91324115  1.19520126 14.45148811
   5.75311659  3.60997414  3.48642651
   5.78578988  4.15253222 10.80633953
   8.19149342  3.40093879  5.38286980
   8.10301061  3.44803289 12.56173202
   6.09911985  6.62891512  9.02958850
   8.47370920  5.90592429  7.15372244
   7.93417117  6.40740081 15.30463144
   5.82431434  8.48725585  3.46446049
   5.68854342  9.02656518 10.85882854
   8.28988757  8.29991146  5.31137766
   8.13153311  8.34452953 12.77494593
   9.39471270  3.78965677 15.24156904
   5.29706166  2.13048341 15.30849794
   6.09406138  4.70969247 16.91053494
   0.63545858  0.18202984  2.42784867
   0.73206932  0.31376058 10.27931466
   2.87554318  2.37976338  6.29487635
   2.99419168  1.84784259 12.96166594
   1.44257954  2.65181778  2.52739733
   1.45982445  2.72873564  9.72878854
   4.01270552  4.80433934  6.28263351
   3.44878019  4.31353772 13.95761926
   4.47080305  3.04399587  4.31939182
   4.30767554  3.68722438 11.26732224
   2.10812955  4.27747019  4.56104834
   1.86520015  3.95651919 12.05766557
   2.54296535  0.71836160  8.35383557
   1.47148440  0.73528622 14.91845542
   0.07447136  1.44373813  7.88134753
   8.72654478  2.26070699 15.41034041
   0.43281941  5.10406692  2.57692391
   0.62879142  5.16989906 10.11027223
   2.94231984  7.26555754  6.29074230
   3.64570666  6.71155037 13.12732775
   1.55354951  7.46493997  2.50534111
   1.34154224  7.61765578  9.66182122
   4.04763296  9.70252944  6.29232507
   3.62436250  9.19696839 13.86701809
   4.58206097  7.92083198  4.35471139
   4.22387156  8.51366111 11.33720022
   2.21342336  9.14452134  4.50882007
   1.75888991  8.45584942 12.17878527
   2.63791235  5.65983041  8.40367750
   0.21787491  6.29260502  7.66720307
   9.07814070  5.30969770 15.86679502
   5.37499010  9.65934261  2.45522836
   5.54626913  0.81585791 10.35004118
   7.90330370  1.93310217  6.01566268
   7.60954051  1.95301986 13.02454537
   6.27660251  2.34148429  2.54338953
   6.35764797  3.19768913  9.61701860
   8.50401004  4.36892863  6.64983311
   8.90961863  4.19451300 13.73569283
   9.43984586  3.24281293  4.36181044
   9.16056800  3.21526993 11.41893916
   6.91751849  3.98328060  4.56455593
   6.81730411  4.26180162 12.06022176
   7.33201195  0.98390270  8.43667655
   6.50490501  0.96454814 15.27862999
   4.89063085  1.84583925  7.92346370
   3.84490511  1.43811673 15.54395948
   5.33827750  4.79880807  2.48351236
   5.66635726  5.67603668 10.26968190
   7.98832006  6.81284949  5.89714322
   8.01926841  7.00711264 13.75102437
   6.31670906  7.20436457  2.52549430
   6.25661613  8.12866185  9.63391417
   8.60621217  9.23843564  6.60336267
   8.61792416  9.53835363 13.90852023
   9.53716969  8.16663859  4.29088595
   9.06503459  8.10797223 11.39278871
   7.01990109  8.89665215  4.49628017
   6.69568846  8.85565390 12.17249353
   7.50171620  6.09504312  8.43549697
   6.54080172  5.58684429 15.58224476
   5.00683508  6.67405656  7.83667258
   3.89293837  6.02892723 15.79864999
   5.45776313  3.29297133 16.41022208
   5.30151588  2.70809191 13.76181727
   8.11042672  7.62937079 16.38980767
   1.17853984  3.56001657 15.73916570
   1.54357727  6.34008247 14.56548134
   7.39007738  4.23032688 17.82338676
   5.10861986  5.56771629 17.94032626
   0.94316735  1.12583203  2.52410082
   1.88420595  2.93589287  1.71067795
   0.87289326  5.99837362  2.57786641
   1.98470838  7.71363187  1.67128782
   5.71013478  0.85173191  2.54231139
   6.65283402  2.60700560  1.68820776
   5.71276877  5.72099103  2.54868395
   6.70631776  7.45708556  1.67235448
   5.97961269  2.26852457 13.19931680
   0.79358073  0.17938455 14.48712184
   7.50585052  8.38646499 16.29634950
   1.42200664  2.60912080 15.75906799
   1.03334479  6.02272039 15.33719826
   8.07963681  4.90031407 17.95865772
   5.37284431  5.43514569 18.87095665
   3.62340123  6.65454580 16.47486936
 


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


 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   426152. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12086. 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         1352
 Maximum index for augmentation-charges         1354 (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) : 0.4236406E+04  (-0.2386289E+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  =     46152.42013483
  -Hartree energ DENC   =    -76258.51625033
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.90823519
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01411744
  eigenvalues    EBANDS =     -1930.47976787
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4236.40638566 eV

  energy without entropy =     4236.39226821  energy(sigma->0) =     4236.40167984


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




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



 eigenvalue-minimisations  :  3357
 total energy-change (2. order) :-0.4662900E+04  (-0.4562527E+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  =     46152.42013483
  -Hartree energ DENC   =    -76258.51625033
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.90823519
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01284459
  eigenvalues    EBANDS =     -6593.37878951
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -426.49390884 eV

  energy without entropy =     -426.50675342  energy(sigma->0) =     -426.49819036


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5163193E+03  (-0.5141260E+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  =     46152.42013483
  -Hartree energ DENC   =    -76258.51625033
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.90823519
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.18682500
  eigenvalues    EBANDS =     -7109.87211759
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -942.81325650 eV

  energy without entropy =     -943.00008150  energy(sigma->0) =     -942.87553150


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.1238056E+02  (-0.1233499E+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  =     46152.42013483
  -Hartree energ DENC   =    -76258.51625033
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.90823519
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.19176048
  eigenvalues    EBANDS =     -7122.25760921
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.19381264 eV

  energy without entropy =     -955.38557312  energy(sigma->0) =     -955.25773280


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.4075456E+00  (-0.4069995E+00)
 number of electron     560.0000433 magnetization 
 augmentation part       51.8777479 magnetization 

 Broyden mixing:
  rms(total) = 0.81239E+01    rms(broyden)= 0.81183E+01
  rms(prec ) = 0.84365E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46152.42013483
  -Hartree energ DENC   =    -76258.51625033
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.90823519
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.19146708
  eigenvalues    EBANDS =     -7122.66486140
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.60135822 eV

  energy without entropy =     -955.79282531  energy(sigma->0) =     -955.66518059


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) : 0.1079789E+03  (-0.4712149E+02)
 number of electron     560.0000360 magnetization 
 augmentation part       42.2381074 magnetization 

 Broyden mixing:
  rms(total) = 0.37628E+01    rms(broyden)= 0.37604E+01
  rms(prec ) = 0.37963E+01
  weight for this iteration     100.00

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46152.42013483
  -Hartree energ DENC   =    -77583.27217321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.75339272
  PAW double counting   =     45898.40448624   -45501.76316660
  entropy T*S    EENTRO =         0.06677276
  eigenvalues    EBANDS =     -5749.94903987
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.62242214 eV

  energy without entropy =     -847.68919490  energy(sigma->0) =     -847.64467972


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




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



 eigenvalue-minimisations  :  3507
 total energy-change (2. order) : 0.5687724E+00  (-0.1469919E+01)
 number of electron     560.0000358 magnetization 
 augmentation part       41.5542231 magnetization 

 Broyden mixing:
  rms(total) = 0.14774E+01    rms(broyden)= 0.14772E+01
  rms(prec ) = 0.15079E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2838
  1.2838  1.2838

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46152.42013483
  -Hartree energ DENC   =    -77801.22163658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1810.89662738
  PAW double counting   =     65511.11721810   -65114.15057678
  entropy T*S    EENTRO =         0.11091633
  eigenvalues    EBANDS =     -5542.94350396
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.05364969 eV

  energy without entropy =     -847.16456603  energy(sigma->0) =     -847.09062181


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




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



 eigenvalue-minimisations  :  3264
 total energy-change (2. order) : 0.3321111E+00  (-0.1922016E+00)
 number of electron     560.0000363 magnetization 
 augmentation part       41.7702617 magnetization 

 Broyden mixing:
  rms(total) = 0.60998E+00    rms(broyden)= 0.60988E+00
  rms(prec ) = 0.62890E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4917
  1.0690  1.0690  2.3371

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46152.42013483
  -Hartree energ DENC   =    -77915.14869843
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1814.92995837
  PAW double counting   =     75829.00807897   -75432.06626073
  entropy T*S    EENTRO =         0.04696024
  eigenvalues    EBANDS =     -5432.62888282
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.72153858 eV

  energy without entropy =     -846.76849882  energy(sigma->0) =     -846.73719199


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




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



 eigenvalue-minimisations  :  3246
 total energy-change (2. order) : 0.7486344E-01  (-0.7554989E-01)
 number of electron     560.0000362 magnetization 
 augmentation part       41.7021107 magnetization 

 Broyden mixing:
  rms(total) = 0.15652E+00    rms(broyden)= 0.15619E+00
  rms(prec ) = 0.17196E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3729
  2.4583  1.1203  1.1203  0.7930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46152.42013483
  -Hartree energ DENC   =    -78034.23567963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.08936003
  PAW double counting   =     82894.17696737   -82497.78322521
  entropy T*S    EENTRO =         0.04677041
  eigenvalues    EBANDS =     -5318.07817392
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.64667514 eV

  energy without entropy =     -846.69344555  energy(sigma->0) =     -846.66226527


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




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



 eigenvalue-minimisations  :  3417
 total energy-change (2. order) : 0.3184958E-01  (-0.1525677E-01)
 number of electron     560.0000362 magnetization 
 augmentation part       41.6695955 magnetization 

 Broyden mixing:
  rms(total) = 0.10751E+00    rms(broyden)= 0.10710E+00
  rms(prec ) = 0.12178E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2639
  2.5046  1.2953  1.0633  0.7280  0.7280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46152.42013483
  -Hartree energ DENC   =    -78060.30900240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.02526850
  PAW double counting   =     83227.40338185   -82831.03115771
  entropy T*S    EENTRO =         0.07488221
  eigenvalues    EBANDS =     -5292.91550382
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.61482555 eV

  energy without entropy =     -846.68970776  energy(sigma->0) =     -846.63978629


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




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



 eigenvalue-minimisations  :  3345
 total energy-change (2. order) : 0.1838488E-01  (-0.6636866E-02)
 number of electron     560.0000362 magnetization 
 augmentation part       41.6623700 magnetization 

 Broyden mixing:
  rms(total) = 0.92775E-01    rms(broyden)= 0.92254E-01
  rms(prec ) = 0.11185E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2617
  2.4946  1.7270  0.9825  0.9825  0.9684  0.4150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46152.42013483
  -Hartree energ DENC   =    -78076.63163744
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.29928720
  PAW double counting   =     83096.35661528   -82699.93799257
  entropy T*S    EENTRO =         0.11112841
  eigenvalues    EBANDS =     -5276.93114738
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.59644068 eV

  energy without entropy =     -846.70756909  energy(sigma->0) =     -846.63348348


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




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



 eigenvalue-minimisations  :  4155
 total energy-change (2. order) : 0.2106680E-01  (-0.5953948E-02)
 number of electron     560.0000361 magnetization 
 augmentation part       41.6658001 magnetization 

 Broyden mixing:
  rms(total) = 0.87103E-01    rms(broyden)= 0.86501E-01
  rms(prec ) = 0.10081E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1519
  2.5394  1.6255  1.0620  1.0620  1.0311  0.4890  0.2545

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46152.42013483
  -Hartree energ DENC   =    -78084.74716547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.40019067
  PAW double counting   =     82828.00233627   -82431.52503637
  entropy T*S    EENTRO =         0.12892019
  eigenvalues    EBANDS =     -5268.97192499
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.57537387 eV

  energy without entropy =     -846.70429407  energy(sigma->0) =     -846.61834727


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




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



 eigenvalue-minimisations  :  3480
 total energy-change (2. order) : 0.6153544E-02  (-0.3236071E-02)
 number of electron     560.0000362 magnetization 
 augmentation part       41.6671495 magnetization 

 Broyden mixing:
  rms(total) = 0.48463E-01    rms(broyden)= 0.48026E-01
  rms(prec ) = 0.62322E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1228
  2.5339  1.6968  1.1122  1.1122  1.0376  0.8220  0.3679  0.3001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46152.42013483
  -Hartree energ DENC   =    -78094.31481533
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.49151230
  PAW double counting   =     82774.26804830   -82377.76281336
  entropy T*S    EENTRO =         0.13117356
  eigenvalues    EBANDS =     -5259.51963161
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.56922033 eV

  energy without entropy =     -846.70039389  energy(sigma->0) =     -846.61294485


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




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



 eigenvalue-minimisations  :  3228
 total energy-change (2. order) : 0.3610016E-02  (-0.1973073E-02)
 number of electron     560.0000360 magnetization 
 augmentation part       41.6660292 magnetization 

 Broyden mixing:
  rms(total) = 0.50279E-01    rms(broyden)= 0.49967E-01
  rms(prec ) = 0.61451E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0547
  2.5674  1.5618  1.1764  1.1764  1.0681  0.6516  0.6516  0.3671  0.2715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46152.42013483
  -Hartree energ DENC   =    -78104.60536776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.57182550
  PAW double counting   =     82659.80355702   -82263.27579978
  entropy T*S    EENTRO =         0.13855151
  eigenvalues    EBANDS =     -5249.33568263
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.56561031 eV

  energy without entropy =     -846.70416182  energy(sigma->0) =     -846.61179415


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




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



 eigenvalue-minimisations  :  3822
 total energy-change (2. order) : 0.1696249E-02  (-0.3781668E-02)
 number of electron     560.0000362 magnetization 
 augmentation part       41.6657071 magnetization 

 Broyden mixing:
  rms(total) = 0.34642E-01    rms(broyden)= 0.34241E-01
  rms(prec ) = 0.48183E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1116
  2.5641  2.4112  1.1403  1.1403  1.0318  1.0318  0.5898  0.5898  0.3515  0.2649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46152.42013483
  -Hartree energ DENC   =    -78108.86605282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.60584287
  PAW double counting   =     82649.26615362   -82252.72831666
  entropy T*S    EENTRO =         0.13693019
  eigenvalues    EBANDS =     -5245.11577708
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.56391407 eV

  energy without entropy =     -846.70084426  energy(sigma->0) =     -846.60955746


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




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



 eigenvalue-minimisations  :  3012
 total energy-change (2. order) : 0.1211153E-02  (-0.1829098E-02)
 number of electron     560.0000360 magnetization 
 augmentation part       41.6642782 magnetization 

 Broyden mixing:
  rms(total) = 0.35985E-01    rms(broyden)= 0.35622E-01
  rms(prec ) = 0.48216E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1369
  2.6832  2.5668  1.2839  1.2839  1.0696  1.0696  0.7402  0.7402  0.4504  0.3659
  0.2519

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46152.42013483
  -Hartree energ DENC   =    -78125.70227642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.71280725
  PAW double counting   =     82459.19666174   -82062.61629509
  entropy T*S    EENTRO =         0.14362817
  eigenvalues    EBANDS =     -5228.43453439
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.56270291 eV

  energy without entropy =     -846.70633108  energy(sigma->0) =     -846.61057897


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




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



 eigenvalue-minimisations  :  3084
 total energy-change (2. order) : 0.5502498E-03  (-0.8448503E-03)
 number of electron     560.0000361 magnetization 
 augmentation part       41.6635054 magnetization 

 Broyden mixing:
  rms(total) = 0.15901E-01    rms(broyden)= 0.15777E-01
  rms(prec ) = 0.21019E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1412
  2.6719  2.4307  1.5152  1.5152  1.0680  1.0680  0.8545  0.7594  0.7594  0.4431
  0.3565  0.2522

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46152.42013483
  -Hartree energ DENC   =    -78134.45137356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.74203799
  PAW double counting   =     82426.92959174   -82030.33490030
  entropy T*S    EENTRO =         0.14350998
  eigenvalues    EBANDS =     -5219.72832434
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.56215266 eV

  energy without entropy =     -846.70566264  energy(sigma->0) =     -846.60998932


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




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



 eigenvalue-minimisations  :  3084
 total energy-change (2. order) :-0.2858661E-02  (-0.2649138E-03)
 number of electron     560.0000361 magnetization 
 augmentation part       41.6645200 magnetization 

 Broyden mixing:
  rms(total) = 0.17646E-01    rms(broyden)= 0.17489E-01
  rms(prec ) = 0.23632E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1500
  2.9490  2.5586  1.4063  1.4063  1.1148  1.1148  0.9548  0.9548  0.7057  0.7057
  0.4697  0.3565  0.2525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46152.42013483
  -Hartree energ DENC   =    -78142.41952958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.75430710
  PAW double counting   =     82460.37098392   -82063.77394707
  entropy T*S    EENTRO =         0.14479296
  eigenvalues    EBANDS =     -5211.77892449
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.56501132 eV

  energy without entropy =     -846.70980429  energy(sigma->0) =     -846.61327564


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




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



 eigenvalue-minimisations  :  3255
 total energy-change (2. order) :-0.2133017E-02  (-0.2900863E-03)
 number of electron     560.0000361 magnetization 
 augmentation part       41.6640580 magnetization 

 Broyden mixing:
  rms(total) = 0.81720E-02    rms(broyden)= 0.80215E-02
  rms(prec ) = 0.11438E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2099
  3.5899  2.6113  1.7414  1.4340  1.4340  1.0274  0.9777  0.9777  0.7614  0.7614
  0.5068  0.5068  0.3566  0.2526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46152.42013483
  -Hartree energ DENC   =    -78148.84661544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.78071601
  PAW double counting   =     82447.30430834   -82050.70369108
  entropy T*S    EENTRO =         0.14694970
  eigenvalues    EBANDS =     -5205.38611769
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.56714434 eV

  energy without entropy =     -846.71409404  energy(sigma->0) =     -846.61612757


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




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



 eigenvalue-minimisations  :  3075
 total energy-change (2. order) :-0.3684435E-02  (-0.1467825E-03)
 number of electron     560.0000361 magnetization 
 augmentation part       41.6629780 magnetization 

 Broyden mixing:
  rms(total) = 0.14550E-01    rms(broyden)= 0.14510E-01
  rms(prec ) = 0.18492E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2123
  4.0034  2.5781  1.8721  1.4062  1.4062  1.0818  0.9857  0.9857  0.7318  0.7318
  0.6645  0.6645  0.4627  0.3567  0.2526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46152.42013483
  -Hartree energ DENC   =    -78155.38050685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.79784922
  PAW double counting   =     82460.59826059   -82063.99763733
  entropy T*S    EENTRO =         0.14734436
  eigenvalues    EBANDS =     -5198.87344457
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.57082878 eV

  energy without entropy =     -846.71817313  energy(sigma->0) =     -846.61994356


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




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



 eigenvalue-minimisations  :  3264
 total energy-change (2. order) :-0.8948848E-03  (-0.5506723E-04)
 number of electron     560.0000361 magnetization 
 augmentation part       41.6633830 magnetization 

 Broyden mixing:
  rms(total) = 0.62751E-02    rms(broyden)= 0.62430E-02
  rms(prec ) = 0.80015E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2341
  4.1784  2.5996  1.8388  1.4045  1.4045  1.2354  1.2354  1.1879  0.7635  0.7635
  0.7320  0.7320  0.5912  0.4689  0.3567  0.2526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46152.42013483
  -Hartree energ DENC   =    -78157.41886809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.79894610
  PAW double counting   =     82471.12407927   -82074.52265091
  entropy T*S    EENTRO =         0.14709861
  eigenvalues    EBANDS =     -5196.83763445
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.57172366 eV

  energy without entropy =     -846.71882227  energy(sigma->0) =     -846.62075653


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




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



 eigenvalue-minimisations  :  3075
 total energy-change (2. order) :-0.1230615E-02  (-0.5029375E-04)
 number of electron     560.0000361 magnetization 
 augmentation part       41.6633367 magnetization 

 Broyden mixing:
  rms(total) = 0.33741E-02    rms(broyden)= 0.33026E-02
  rms(prec ) = 0.40106E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2963
  5.1720  2.6710  2.4830  1.4909  1.4909  1.0221  1.0221  0.9773  0.9773  0.7780
  0.7780  0.7101  0.7101  0.6748  0.4697  0.3567  0.2526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46152.42013483
  -Hartree energ DENC   =    -78159.13843667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.80088271
  PAW double counting   =     82482.46580031   -82085.86649991
  entropy T*S    EENTRO =         0.14694899
  eigenvalues    EBANDS =     -5195.11895553
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.57295428 eV

  energy without entropy =     -846.71990327  energy(sigma->0) =     -846.62193727


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) :-0.9352791E-03  (-0.1095445E-04)
 number of electron     560.0000361 magnetization 
 augmentation part       41.6632201 magnetization 

 Broyden mixing:
  rms(total) = 0.21409E-02    rms(broyden)= 0.21333E-02
  rms(prec ) = 0.25522E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3006
  5.7175  2.6246  2.4224  1.4704  1.4704  1.0934  1.0934  1.0193  1.0193  1.0094
  0.7789  0.7789  0.6414  0.6414  0.5515  0.4700  0.3567  0.2526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46152.42013483
  -Hartree energ DENC   =    -78160.64986311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.80242960
  PAW double counting   =     82494.73918050   -82098.14208909
  entropy T*S    EENTRO =         0.14694711
  eigenvalues    EBANDS =     -5193.60780038
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.57388955 eV

  energy without entropy =     -846.72083666  energy(sigma->0) =     -846.62287192


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




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



 eigenvalue-minimisations  :  2481
 total energy-change (2. order) :-0.3322478E-03  (-0.5029205E-05)
 number of electron     560.0000361 magnetization 
 augmentation part       41.6631846 magnetization 

 Broyden mixing:
  rms(total) = 0.22846E-02    rms(broyden)= 0.22753E-02
  rms(prec ) = 0.30124E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3628
  6.4553  2.6498  2.3335  2.3335  1.3468  1.3468  1.2070  1.0600  1.0600  0.7681
  0.7681  0.8050  0.8050  0.6677  0.6677  0.2526  0.3567  0.4673  0.5430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46152.42013483
  -Hartree energ DENC   =    -78161.22097458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.80362410
  PAW double counting   =     82492.88528522   -82096.28809504
  entropy T*S    EENTRO =         0.14701658
  eigenvalues    EBANDS =     -5193.03838391
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.57422180 eV

  energy without entropy =     -846.72123838  energy(sigma->0) =     -846.62322733


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




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



 eigenvalue-minimisations  :  2211
 total energy-change (2. order) :-0.3962775E-03  (-0.4175151E-05)
 number of electron     560.0000361 magnetization 
 augmentation part       41.6631775 magnetization 

 Broyden mixing:
  rms(total) = 0.10320E-02    rms(broyden)= 0.10220E-02
  rms(prec ) = 0.12704E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4103
  7.1194  2.9409  2.5269  2.4375  1.2420  1.2420  1.2438  1.2438  1.0043  1.0043
  1.0398  0.7715  0.7715  0.6842  0.6842  0.6441  0.2526  0.3567  0.4677  0.5282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46152.42013483
  -Hartree energ DENC   =    -78161.70943700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.80348602
  PAW double counting   =     82490.86534647   -82094.26844793
  entropy T*S    EENTRO =         0.14686785
  eigenvalues    EBANDS =     -5192.54973932
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.57461808 eV

  energy without entropy =     -846.72148593  energy(sigma->0) =     -846.62357403


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




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



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.1804581E-03  (-0.2084080E-05)
 number of electron     560.0000361 magnetization 
 augmentation part       41.6631351 magnetization 

 Broyden mixing:
  rms(total) = 0.11918E-02    rms(broyden)= 0.11769E-02
  rms(prec ) = 0.15749E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4185
  7.3218  3.1266  2.4608  2.3011  1.7852  1.2348  1.2348  1.0722  1.0722  1.1211
  1.0951  0.7755  0.7755  0.7646  0.7646  0.6392  0.6392  0.2526  0.3567  0.4685
  0.5262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46152.42013483
  -Hartree energ DENC   =    -78161.96100288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.80354200
  PAW double counting   =     82492.29754993   -82095.70118076
  entropy T*S    EENTRO =         0.14678566
  eigenvalues    EBANDS =     -5192.29779830
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.57479854 eV

  energy without entropy =     -846.72158419  energy(sigma->0) =     -846.62372709


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




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



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.4277780E-04  (-0.1540783E-05)
 number of electron     560.0000361 magnetization 
 augmentation part       41.6630803 magnetization 

 Broyden mixing:
  rms(total) = 0.86979E-03    rms(broyden)= 0.86888E-03
  rms(prec ) = 0.10981E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4268
  7.4888  3.1557  2.5871  2.5871  1.8185  1.3310  1.3310  1.1718  1.0715  1.0715
  0.7774  0.7774  0.9663  0.8012  0.8012  0.6962  0.6962  0.6530  0.2526  0.3567
  0.4681  0.5286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46152.42013483
  -Hartree energ DENC   =    -78162.01633306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.80357371
  PAW double counting   =     82492.23883560   -82095.64235626
  entropy T*S    EENTRO =         0.14679028
  eigenvalues    EBANDS =     -5192.24265741
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.57484132 eV

  energy without entropy =     -846.72163159  energy(sigma->0) =     -846.62377141


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




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



 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.2765804E-04  (-0.3236809E-06)
 number of electron     560.0000361 magnetization 
 augmentation part       41.6631393 magnetization 

 Broyden mixing:
  rms(total) = 0.53773E-03    rms(broyden)= 0.53643E-03
  rms(prec ) = 0.64174E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4707
  7.8467  3.7996  2.5866  2.2383  2.2383  1.3417  1.3417  1.1044  1.1044  1.1701
  1.1701  0.7842  0.7842  0.8608  0.8608  0.8798  0.7382  0.6854  0.6854  0.2526
  0.3567  0.4682  0.5280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46152.42013483
  -Hartree energ DENC   =    -78162.00065139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.80308110
  PAW double counting   =     82491.15044627   -82094.55357179
  entropy T*S    EENTRO =         0.14675574
  eigenvalues    EBANDS =     -5192.25823472
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.57486897 eV

  energy without entropy =     -846.72162471  energy(sigma->0) =     -846.62378755


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




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



 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.1572825E-04  (-0.2313054E-06)
 number of electron     560.0000361 magnetization 
 augmentation part       41.6631348 magnetization 

 Broyden mixing:
  rms(total) = 0.24210E-03    rms(broyden)= 0.24009E-03
  rms(prec ) = 0.28401E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4866
  7.9709  4.1616  2.6326  2.4846  2.4846  1.3668  1.3668  1.1276  1.1276  1.1521
  1.1521  0.7834  0.7834  0.9484  0.8274  0.8274  0.7579  0.7579  0.6800  0.6800
  0.2526  0.3567  0.4682  0.5283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46152.42013483
  -Hartree energ DENC   =    -78161.98682489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.80308692
  PAW double counting   =     82491.36103770   -82094.76422248
  entropy T*S    EENTRO =         0.14671409
  eigenvalues    EBANDS =     -5192.27198185
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.57488470 eV

  energy without entropy =     -846.72159879  energy(sigma->0) =     -846.62378940


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




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



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.4782625E-05  (-0.1064218E-06)
 number of electron     560.0000361 magnetization 
 augmentation part       41.6631348 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46152.42013483
  -Hartree energ DENC   =    -78161.99153472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.80336095
  PAW double counting   =     82491.12614845   -82094.52926432
  entropy T*S    EENTRO =         0.14671327
  eigenvalues    EBANDS =     -5192.26761894
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.57488948 eV

  energy without entropy =     -846.72160275  energy(sigma->0) =     -846.62379391


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




 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 -90.0962       2 -90.1113       3 -90.1264       4 -89.9191       5 -89.9725
       6 -90.1053       7 -90.2861       8 -90.0441       9 -90.0662      10 -89.6593
      11 -89.9186      12 -90.2320      13 -90.1032      14 -90.0377      15 -90.2208
      16 -90.0709      17 -90.9564      18 -89.9229      19 -90.1897      20 -90.0732
      21 -90.2522      22 -90.0171      23 -89.9972      24 -90.5543      25 -89.9237
      26 -90.3414      27 -90.0842      28 -91.0735      29 -90.6552      30 -90.4050
      31 -90.1372      32 -75.4729      33 -76.0976      34 -75.9858      35 -76.0172
      36 -76.4672      37 -75.9406      38 -75.9808      39 -75.6774      40 -75.9859
      41 -76.1284      42 -76.0070      43 -75.7409      44 -75.9717      45 -76.2579
      46 -75.9449      47 -76.5015      48 -75.4554      49 -75.9339      50 -75.9410
      51 -75.9028      52 -76.4536      53 -76.0560      54 -75.9979      55 -76.1117
      56 -75.9934      57 -76.0932      58 -76.0032      59 -76.1692      60 -75.9397
      61 -75.9070      62 -76.3661      63 -75.4615      64 -76.2622      65 -75.9470
      66 -76.7105      67 -76.5002      68 -76.2047      69 -75.9471      70 -76.3858
      71 -76.0056      72 -76.1908      73 -75.9991      74 -76.3430      75 -76.0144
      76 -76.4922      77 -76.0643      78 -76.1774      79 -75.4595      80 -75.8859
      81 -75.9277      82 -76.4061      83 -76.5046      84 -75.9951      85 -75.9761
      86 -76.7305      87 -76.0153      88 -76.3403      89 -76.0114      90 -76.2367
      91 -75.9505      92 -76.0284      93 -75.9647      94 -75.7443      95 -76.2800
      96 -76.1835      97 -76.1321      98 -76.1450      99 -75.7651     100 -75.8479
     101 -75.8678     102 -38.9527     103 -40.6979     104 -38.9657     105 -40.6764
     106 -38.9348     107 -40.7252     108 -38.9530     109 -40.7306     110 -40.1793
     111 -40.2476     112 -40.3809     113 -39.9866     114 -39.8024     115 -40.1657
     116 -40.1333     117 -40.1265
 
 
 
 E-fermi :  -2.3035     XC(G=0):  -6.1307     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.2029      2.00000
      2     -21.6850      2.00000
      3     -21.6216      2.00000
      4     -21.5258      2.00000
      5     -21.5047      2.00000
      6     -21.3864      2.00000
      7     -21.3747      2.00000
      8     -21.3447      2.00000
      9     -21.3137      2.00000
     10     -21.2813      2.00000
     11     -21.2694      2.00000
     12     -21.2509      2.00000
     13     -21.1790      2.00000
     14     -21.1068      2.00000
     15     -21.0192      2.00000
     16     -20.9717      2.00000
     17     -20.9204      2.00000
     18     -20.9082      2.00000
     19     -20.8158      2.00000
     20     -20.7870      2.00000
     21     -20.7699      2.00000
     22     -20.7635      2.00000
     23     -20.7470      2.00000
     24     -20.6914      2.00000
     25     -20.5816      2.00000
     26     -20.5174      2.00000
     27     -20.4457      2.00000
     28     -20.4058      2.00000
     29     -20.3430      2.00000
     30     -20.3233      2.00000
     31     -20.3070      2.00000
     32     -20.2756      2.00000
     33     -20.2420      2.00000
     34     -20.1800      2.00000
     35     -20.1303      2.00000
     36     -20.1151      2.00000
     37     -20.1071      2.00000
     38     -20.0798      2.00000
     39     -20.0521      2.00000
     40     -20.0249      2.00000
     41     -20.0171      2.00000
     42     -19.9436      2.00000
     43     -19.9278      2.00000
     44     -19.9134      2.00000
     45     -19.8775      2.00000
     46     -19.8497      2.00000
     47     -19.8364      2.00000
     48     -19.8253      2.00000
     49     -19.8004      2.00000
     50     -19.7458      2.00000
     51     -19.7314      2.00000
     52     -19.7255      2.00000
     53     -19.7039      2.00000
     54     -19.6846      2.00000
     55     -19.6778      2.00000
     56     -19.6687      2.00000
     57     -19.6648      2.00000
     58     -19.6576      2.00000
     59     -19.6356      2.00000
     60     -19.6351      2.00000
     61     -19.6272      2.00000
     62     -19.6178      2.00000
     63     -19.6140      2.00000
     64     -19.5978      2.00000
     65     -19.5831      2.00000
     66     -19.5722      2.00000
     67     -19.5630      2.00000
     68     -19.5485      2.00000
     69     -19.5441      2.00000
     70     -19.4329      2.00000
     71     -11.5320      2.00000
     72     -11.1000      2.00000
     73     -11.0178      2.00000
     74     -10.7629      2.00000
     75     -10.7533      2.00000
     76     -10.7200      2.00000
     77     -10.6962      2.00000
     78     -10.6604      2.00000
     79     -10.6220      2.00000
     80     -10.4881      2.00000
     81     -10.3322      2.00000
     82      -9.9647      2.00000
     83      -9.9493      2.00000
     84      -9.8926      2.00000
     85      -9.7786      2.00000
     86      -9.7713      2.00000
     87      -9.7449      2.00000
     88      -9.6854      2.00000
     89      -9.6732      2.00000
     90      -9.5857      2.00000
     91      -9.5568      2.00000
     92      -9.2273      2.00000
     93      -9.0079      2.00000
     94      -8.8981      2.00000
     95      -8.8675      2.00000
     96      -8.7946      2.00000
     97      -8.7401      2.00000
     98      -8.7239      2.00000
     99      -8.6205      2.00000
    100      -8.5687      2.00000
    101      -8.5320      2.00000
    102      -8.4965      2.00000
    103      -8.4153      2.00000
    104      -8.3426      2.00000
    105      -8.2958      2.00000
    106      -8.2345      2.00000
    107      -8.1351      2.00000
    108      -8.1277      2.00000
    109      -8.0313      2.00000
    110      -8.0170      2.00000
    111      -8.0112      2.00000
    112      -7.9851      2.00000
    113      -7.9027      2.00000
    114      -7.8787      2.00000
    115      -7.8733      2.00000
    116      -7.8334      2.00000
    117      -7.8149      2.00000
    118      -7.7984      2.00000
    119      -7.7499      2.00000
    120      -7.7189      2.00000
    121      -7.6956      2.00000
    122      -7.6479      2.00000
    123      -7.6450      2.00000
    124      -7.6031      2.00000
    125      -7.5555      2.00000
    126      -7.5308      2.00000
    127      -7.5132      2.00000
    128      -7.4777      2.00000
    129      -7.4688      2.00000
    130      -7.4302      2.00000
    131      -7.4009      2.00000
    132      -7.3948      2.00000
    133      -7.3408      2.00000
    134      -7.3313      2.00000
    135      -7.3287      2.00000
    136      -7.2473      2.00000
    137      -7.1900      2.00000
    138      -7.1759      2.00000
    139      -6.9548      2.00000
    140      -6.8839      2.00000
    141      -6.7295      2.00000
    142      -6.3525      2.00000
    143      -6.0739      2.00000
    144      -5.8200      2.00000
    145      -5.7368      2.00000
    146      -5.6711      2.00000
    147      -5.6590      2.00000
    148      -5.5923      2.00000
    149      -5.5028      2.00000
    150      -5.4724      2.00000
    151      -5.4266      2.00000
    152      -5.4060      2.00000
    153      -5.3841      2.00000
    154      -5.3492      2.00000
    155      -5.3314      2.00000
    156      -5.2911      2.00000
    157      -5.2736      2.00000
    158      -5.2684      2.00000
    159      -5.2419      2.00000
    160      -5.2186      2.00000
    161      -5.1954      2.00000
    162      -5.1543      2.00000
    163      -5.1375      2.00000
    164      -5.1226      2.00000
    165      -5.1049      2.00000
    166      -5.0905      2.00000
    167      -5.0344      2.00000
    168      -4.9943      2.00000
    169      -4.9578      2.00000
    170      -4.9343      2.00000
    171      -4.9056      2.00000
    172      -4.8862      2.00000
    173      -4.8717      2.00000
    174      -4.8350      2.00000
    175      -4.8229      2.00000
    176      -4.8107      2.00000
    177      -4.7860      2.00000
    178      -4.7547      2.00000
    179      -4.7080      2.00000
    180      -4.7027      2.00000
    181      -4.6690      2.00000
    182      -4.6440      2.00000
    183      -4.6361      2.00000
    184      -4.6214      2.00000
    185      -4.5806      2.00000
    186      -4.5620      2.00000
    187      -4.5441      2.00000
    188      -4.5377      2.00000
    189      -4.5343      2.00000
    190      -4.5138      2.00000
    191      -4.4943      2.00000
    192      -4.4503      2.00000
    193      -4.4314      2.00000
    194      -4.4104      2.00000
    195      -4.4059      2.00000
    196      -4.3951      2.00000
    197      -4.3505      2.00000
    198      -4.3417      2.00000
    199      -4.3262      2.00000
    200      -4.2807      2.00000
    201      -4.2499      2.00000
    202      -4.2094      2.00000
    203      -4.1819      2.00000
    204      -4.1591      2.00000
    205      -4.1443      2.00000
    206      -4.1257      2.00000
    207      -4.1090      2.00000
    208      -4.0857      2.00000
    209      -4.0651      2.00000
    210      -4.0467      2.00000
    211      -4.0380      2.00000
    212      -4.0237      2.00000
    213      -3.9804      2.00000
    214      -3.9046      2.00000
    215      -3.8882      2.00000
    216      -3.8662      2.00000
    217      -3.8391      2.00000
    218      -3.8066      2.00000
    219      -3.7833      2.00000
    220      -3.7693      2.00000
    221      -3.7570      2.00000
    222      -3.7364      2.00000
    223      -3.7169      2.00000
    224      -3.6902      2.00000
    225      -3.6575      2.00000
    226      -3.6264      2.00000
    227      -3.6134      2.00000
    228      -3.6003      2.00000
    229      -3.5938      2.00000
    230      -3.5707      2.00000
    231      -3.5591      2.00000
    232      -3.5523      2.00000
    233      -3.5406      2.00000
    234      -3.4884      2.00000
    235      -3.4796      2.00000
    236      -3.4215      2.00000
    237      -3.4182      2.00000
    238      -3.4015      2.00000
    239      -3.3800      2.00000
    240      -3.3653      2.00000
    241      -3.3591      2.00000
    242      -3.3183      2.00000
    243      -3.2933      2.00000
    244      -3.2752      2.00000
    245      -3.2464      2.00000
    246      -3.2161      2.00000
    247      -3.1891      2.00000
    248      -3.1696      2.00000
    249      -3.1568      2.00000
    250      -3.1498      2.00000
    251      -3.1216      2.00000
    252      -3.0951      2.00000
    253      -3.0762      2.00000
    254      -3.0533      2.00000
    255      -3.0199      2.00001
    256      -3.0053      2.00001
    257      -2.9954      2.00001
    258      -2.9612      2.00003
    259      -2.9571      2.00004
    260      -2.9411      2.00006
    261      -2.9316      2.00008
    262      -2.9000      2.00021
    263      -2.8815      2.00034
    264      -2.8574      2.00064
    265      -2.8513      2.00075
    266      -2.8077      2.00211
    267      -2.7581      2.00602
    268      -2.7428      2.00806
    269      -2.6930      2.01888
    270      -2.6711      2.02604
    271      -2.6591      2.03059
    272      -2.6082      2.05321
    273      -2.5502      2.07089
    274      -2.5427      2.07064
    275      -2.5014      2.04796
    276      -2.4859      2.02684
    277      -2.4551      1.95695
    278      -2.4297      1.86650
    279      -2.4061      1.75430
    280      -2.3939      1.68474
    281       2.6970     -0.00000
    282       3.1127      0.00000
    283       3.6581      0.00000
    284       4.0581      0.00000
    285       4.3694      0.00000
    286       4.3879      0.00000
    287       4.4724      0.00000
    288       4.5865      0.00000
    289       4.6666      0.00000
    290       4.8511      0.00000
    291       4.9920      0.00000
    292       5.0817      0.00000
    293       5.1082      0.00000
    294       5.2621      0.00000
    295       5.2982      0.00000
    296       5.3522      0.00000
    297       5.3936      0.00000
    298       5.4502      0.00000
    299       5.5085      0.00000
    300       5.5601      0.00000
    301       5.5772      0.00000
    302       5.7358      0.00000
    303       5.7814      0.00000
    304       5.8226      0.00000
    305       5.8814      0.00000
    306       5.9563      0.00000
    307       6.0157      0.00000
    308       6.1267      0.00000
    309       6.1489      0.00000
    310       6.2303      0.00000
    311       6.2399      0.00000
    312       6.2800      0.00000
    313       6.3243      0.00000
    314       6.3770      0.00000
    315       6.4207      0.00000
    316       6.4378      0.00000
    317       6.4705      0.00000
    318       6.4987      0.00000
    319       6.5475      0.00000
    320       6.5671      0.00000
    321       6.6110      0.00000
    322       6.6175      0.00000
    323       6.6431      0.00000
    324       6.7066      0.00000
    325       6.7316      0.00000
    326       6.7781      0.00000
    327       6.7940      0.00000
    328       6.8192      0.00000
    329       6.8578      0.00000
    330       6.8898      0.00000
    331       6.9190      0.00000
    332       6.9432      0.00000
    333       6.9585      0.00000
    334       7.0029      0.00000
    335       7.0202      0.00000
    336       7.0714      0.00000
    337       7.1021      0.00000
    338       7.1219      0.00000
    339       7.1312      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1842      2.00000
      2     -21.7202      2.00000
      3     -21.5878      2.00000
      4     -21.5294      2.00000
      5     -21.4599      2.00000
      6     -21.4539      2.00000
      7     -21.4116      2.00000
      8     -21.3445      2.00000
      9     -21.2836      2.00000
     10     -21.2557      2.00000
     11     -21.2303      2.00000
     12     -21.1908      2.00000
     13     -21.1553      2.00000
     14     -21.1374      2.00000
     15     -21.1207      2.00000
     16     -21.0824      2.00000
     17     -21.0342      2.00000
     18     -20.9849      2.00000
     19     -20.7803      2.00000
     20     -20.7697      2.00000
     21     -20.7363      2.00000
     22     -20.7167      2.00000
     23     -20.6648      2.00000
     24     -20.6237      2.00000
     25     -20.5018      2.00000
     26     -20.4807      2.00000
     27     -20.4475      2.00000
     28     -20.4260      2.00000
     29     -20.4149      2.00000
     30     -20.3697      2.00000
     31     -20.2723      2.00000
     32     -20.2382      2.00000
     33     -20.1732      2.00000
     34     -20.1584      2.00000
     35     -20.1502      2.00000
     36     -20.1349      2.00000
     37     -20.1241      2.00000
     38     -20.0583      2.00000
     39     -20.0413      2.00000
     40     -20.0261      2.00000
     41     -19.9827      2.00000
     42     -19.9503      2.00000
     43     -19.9081      2.00000
     44     -19.8901      2.00000
     45     -19.8787      2.00000
     46     -19.8625      2.00000
     47     -19.8392      2.00000
     48     -19.8297      2.00000
     49     -19.7855      2.00000
     50     -19.7803      2.00000
     51     -19.7576      2.00000
     52     -19.7220      2.00000
     53     -19.7100      2.00000
     54     -19.7018      2.00000
     55     -19.6832      2.00000
     56     -19.6811      2.00000
     57     -19.6647      2.00000
     58     -19.6578      2.00000
     59     -19.6463      2.00000
     60     -19.6414      2.00000
     61     -19.6365      2.00000
     62     -19.6282      2.00000
     63     -19.6239      2.00000
     64     -19.6106      2.00000
     65     -19.5960      2.00000
     66     -19.5735      2.00000
     67     -19.5670      2.00000
     68     -19.5474      2.00000
     69     -19.5444      2.00000
     70     -19.4297      2.00000
     71     -11.3008      2.00000
     72     -11.2138      2.00000
     73     -11.0039      2.00000
     74     -10.8997      2.00000
     75     -10.8564      2.00000
     76     -10.6808      2.00000
     77     -10.5204      2.00000
     78     -10.4962      2.00000
     79     -10.4577      2.00000
     80     -10.4174      2.00000
     81     -10.3739      2.00000
     82     -10.3345      2.00000
     83     -10.3071      2.00000
     84     -10.1815      2.00000
     85      -9.8505      2.00000
     86      -9.7948      2.00000
     87      -9.7904      2.00000
     88      -9.6721      2.00000
     89      -9.2933      2.00000
     90      -9.1572      2.00000
     91      -9.1268      2.00000
     92      -9.0660      2.00000
     93      -9.0599      2.00000
     94      -9.0332      2.00000
     95      -8.9996      2.00000
     96      -8.9192      2.00000
     97      -8.8893      2.00000
     98      -8.7908      2.00000
     99      -8.7291      2.00000
    100      -8.6898      2.00000
    101      -8.5523      2.00000
    102      -8.4930      2.00000
    103      -8.3852      2.00000
    104      -8.3527      2.00000
    105      -8.2527      2.00000
    106      -8.2279      2.00000
    107      -8.1494      2.00000
    108      -8.0622      2.00000
    109      -8.0436      2.00000
    110      -8.0215      2.00000
    111      -8.0115      2.00000
    112      -8.0023      2.00000
    113      -7.9388      2.00000
    114      -7.8638      2.00000
    115      -7.8393      2.00000
    116      -7.8176      2.00000
    117      -7.8087      2.00000
    118      -7.7703      2.00000
    119      -7.7486      2.00000
    120      -7.7039      2.00000
    121      -7.6680      2.00000
    122      -7.6006      2.00000
    123      -7.5998      2.00000
    124      -7.5603      2.00000
    125      -7.5550      2.00000
    126      -7.5454      2.00000
    127      -7.5047      2.00000
    128      -7.4915      2.00000
    129      -7.4768      2.00000
    130      -7.4508      2.00000
    131      -7.4062      2.00000
    132      -7.3872      2.00000
    133      -7.3676      2.00000
    134      -7.3447      2.00000
    135      -7.3350      2.00000
    136      -7.2905      2.00000
    137      -7.2441      2.00000
    138      -7.2264      2.00000
    139      -6.9232      2.00000
    140      -6.8666      2.00000
    141      -6.7132      2.00000
    142      -6.4011      2.00000
    143      -6.0049      2.00000
    144      -5.8518      2.00000
    145      -5.7180      2.00000
    146      -5.7103      2.00000
    147      -5.6911      2.00000
    148      -5.5806      2.00000
    149      -5.5517      2.00000
    150      -5.4507      2.00000
    151      -5.4439      2.00000
    152      -5.4100      2.00000
    153      -5.3845      2.00000
    154      -5.3564      2.00000
    155      -5.3096      2.00000
    156      -5.2727      2.00000
    157      -5.2238      2.00000
    158      -5.2147      2.00000
    159      -5.1974      2.00000
    160      -5.1808      2.00000
    161      -5.1605      2.00000
    162      -5.1355      2.00000
    163      -5.1157      2.00000
    164      -5.0910      2.00000
    165      -5.0669      2.00000
    166      -5.0652      2.00000
    167      -5.0396      2.00000
    168      -5.0144      2.00000
    169      -4.9736      2.00000
    170      -4.9633      2.00000
    171      -4.9416      2.00000
    172      -4.9224      2.00000
    173      -4.9172      2.00000
    174      -4.8927      2.00000
    175      -4.8750      2.00000
    176      -4.8438      2.00000
    177      -4.8349      2.00000
    178      -4.7534      2.00000
    179      -4.7375      2.00000
    180      -4.7096      2.00000
    181      -4.6941      2.00000
    182      -4.6620      2.00000
    183      -4.6247      2.00000
    184      -4.6056      2.00000
    185      -4.5891      2.00000
    186      -4.5606      2.00000
    187      -4.5553      2.00000
    188      -4.5257      2.00000
    189      -4.5124      2.00000
    190      -4.4688      2.00000
    191      -4.4648      2.00000
    192      -4.4415      2.00000
    193      -4.4200      2.00000
    194      -4.4000      2.00000
    195      -4.3965      2.00000
    196      -4.3665      2.00000
    197      -4.3249      2.00000
    198      -4.2851      2.00000
    199      -4.2771      2.00000
    200      -4.2683      2.00000
    201      -4.2470      2.00000
    202      -4.2005      2.00000
    203      -4.1810      2.00000
    204      -4.1304      2.00000
    205      -4.1206      2.00000
    206      -4.0961      2.00000
    207      -4.0853      2.00000
    208      -4.0484      2.00000
    209      -4.0352      2.00000
    210      -4.0108      2.00000
    211      -3.9957      2.00000
    212      -3.9648      2.00000
    213      -3.9567      2.00000
    214      -3.9537      2.00000
    215      -3.9393      2.00000
    216      -3.9131      2.00000
    217      -3.8769      2.00000
    218      -3.8425      2.00000
    219      -3.7985      2.00000
    220      -3.7924      2.00000
    221      -3.7734      2.00000
    222      -3.7467      2.00000
    223      -3.7342      2.00000
    224      -3.7217      2.00000
    225      -3.7114      2.00000
    226      -3.6737      2.00000
    227      -3.6669      2.00000
    228      -3.6292      2.00000
    229      -3.6136      2.00000
    230      -3.6015      2.00000
    231      -3.5685      2.00000
    232      -3.5679      2.00000
    233      -3.5498      2.00000
    234      -3.5113      2.00000
    235      -3.5006      2.00000
    236      -3.4583      2.00000
    237      -3.4383      2.00000
    238      -3.4215      2.00000
    239      -3.3952      2.00000
    240      -3.3848      2.00000
    241      -3.3382      2.00000
    242      -3.2786      2.00000
    243      -3.2468      2.00000
    244      -3.2428      2.00000
    245      -3.2211      2.00000
    246      -3.2144      2.00000
    247      -3.1724      2.00000
    248      -3.1632      2.00000
    249      -3.1510      2.00000
    250      -3.1427      2.00000
    251      -3.1076      2.00000
    252      -3.0701      2.00000
    253      -3.0580      2.00000
    254      -3.0447      2.00000
    255      -3.0147      2.00001
    256      -3.0052      2.00001
    257      -2.9721      2.00002
    258      -2.9643      2.00003
    259      -2.9362      2.00007
    260      -2.9284      2.00009
    261      -2.9163      2.00013
    262      -2.8833      2.00032
    263      -2.8704      2.00046
    264      -2.8429      2.00092
    265      -2.8124      2.00190
    266      -2.8100      2.00200
    267      -2.7668      2.00505
    268      -2.7212      2.01189
    269      -2.7111      2.01411
    270      -2.6959      2.01805
    271      -2.6165      2.04940
    272      -2.6046      2.05485
    273      -2.5800      2.06479
    274      -2.5420      2.07058
    275      -2.5237      2.06536
    276      -2.4971      2.04285
    277      -2.4884      2.03080
    278      -2.4596      1.96966
    279      -2.4449      1.92428
    280      -2.4157      1.80349
    281       2.9656     -0.00000
    282       3.5267      0.00000
    283       3.6119      0.00000
    284       3.7952      0.00000
    285       4.0444      0.00000
    286       4.2287      0.00000
    287       4.4586      0.00000
    288       4.6545      0.00000
    289       4.7116      0.00000
    290       4.7381      0.00000
    291       4.7925      0.00000
    292       4.8900      0.00000
    293       5.0441      0.00000
    294       5.1289      0.00000
    295       5.1852      0.00000
    296       5.3167      0.00000
    297       5.4767      0.00000
    298       5.5681      0.00000
    299       5.6381      0.00000
    300       5.6466      0.00000
    301       5.7611      0.00000
    302       5.7860      0.00000
    303       5.8303      0.00000
    304       5.9106      0.00000
    305       5.9543      0.00000
    306       5.9953      0.00000
    307       6.0404      0.00000
    308       6.1153      0.00000
    309       6.1836      0.00000
    310       6.2124      0.00000
    311       6.2188      0.00000
    312       6.2505      0.00000
    313       6.2917      0.00000
    314       6.3480      0.00000
    315       6.4312      0.00000
    316       6.4564      0.00000
    317       6.4812      0.00000
    318       6.5522      0.00000
    319       6.5895      0.00000
    320       6.6090      0.00000
    321       6.6669      0.00000
    322       6.6817      0.00000
    323       6.7099      0.00000
    324       6.7496      0.00000
    325       6.7656      0.00000
    326       6.8067      0.00000
    327       6.8279      0.00000
    328       6.8547      0.00000
    329       6.8662      0.00000
    330       6.8983      0.00000
    331       6.9267      0.00000
    332       6.9433      0.00000
    333       6.9710      0.00000
    334       6.9885      0.00000
    335       7.0227      0.00000
    336       7.0360      0.00000
    337       7.0639      0.00000
    338       7.1224      0.00000
    339       7.1712      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.1901      2.00000
      2     -21.6736      2.00000
      3     -21.5779      2.00000
      4     -21.5411      2.00000
      5     -21.5038      2.00000
      6     -21.4591      2.00000
      7     -21.4342      2.00000
      8     -21.3052      2.00000
      9     -21.2456      2.00000
     10     -21.2304      2.00000
     11     -21.2190      2.00000
     12     -21.2131      2.00000
     13     -21.1920      2.00000
     14     -21.1258      2.00000
     15     -21.1231      2.00000
     16     -21.1138      2.00000
     17     -21.1072      2.00000
     18     -20.9036      2.00000
     19     -20.8320      2.00000
     20     -20.7942      2.00000
     21     -20.7623      2.00000
     22     -20.6722      2.00000
     23     -20.6379      2.00000
     24     -20.5544      2.00000
     25     -20.5158      2.00000
     26     -20.4846      2.00000
     27     -20.4628      2.00000
     28     -20.4206      2.00000
     29     -20.4005      2.00000
     30     -20.3855      2.00000
     31     -20.3035      2.00000
     32     -20.2188      2.00000
     33     -20.1990      2.00000
     34     -20.1950      2.00000
     35     -20.1920      2.00000
     36     -20.1347      2.00000
     37     -20.1006      2.00000
     38     -20.0500      2.00000
     39     -20.0350      2.00000
     40     -19.9897      2.00000
     41     -19.9620      2.00000
     42     -19.9347      2.00000
     43     -19.9118      2.00000
     44     -19.8920      2.00000
     45     -19.8774      2.00000
     46     -19.8470      2.00000
     47     -19.8331      2.00000
     48     -19.8161      2.00000
     49     -19.7978      2.00000
     50     -19.7526      2.00000
     51     -19.7343      2.00000
     52     -19.7242      2.00000
     53     -19.7103      2.00000
     54     -19.6999      2.00000
     55     -19.6803      2.00000
     56     -19.6768      2.00000
     57     -19.6646      2.00000
     58     -19.6601      2.00000
     59     -19.6561      2.00000
     60     -19.6446      2.00000
     61     -19.6183      2.00000
     62     -19.6169      2.00000
     63     -19.6117      2.00000
     64     -19.6059      2.00000
     65     -19.6030      2.00000
     66     -19.6016      2.00000
     67     -19.5927      2.00000
     68     -19.5900      2.00000
     69     -19.5671      2.00000
     70     -19.4248      2.00000
     71     -11.3313      2.00000
     72     -11.2645      2.00000
     73     -11.0345      2.00000
     74     -10.9145      2.00000
     75     -10.7101      2.00000
     76     -10.6435      2.00000
     77     -10.5494      2.00000
     78     -10.4579      2.00000
     79     -10.4237      2.00000
     80     -10.3678      2.00000
     81     -10.3601      2.00000
     82     -10.3539      2.00000
     83     -10.3204      2.00000
     84     -10.2648      2.00000
     85      -9.9113      2.00000
     86      -9.8940      2.00000
     87      -9.6933      2.00000
     88      -9.6423      2.00000
     89      -9.2856      2.00000
     90      -9.1294      2.00000
     91      -9.1264      2.00000
     92      -9.0841      2.00000
     93      -9.0447      2.00000
     94      -9.0371      2.00000
     95      -8.9792      2.00000
     96      -8.9686      2.00000
     97      -8.8975      2.00000
     98      -8.7244      2.00000
     99      -8.6336      2.00000
    100      -8.4953      2.00000
    101      -8.4569      2.00000
    102      -8.4469      2.00000
    103      -8.4138      2.00000
    104      -8.3869      2.00000
    105      -8.3626      2.00000
    106      -8.2765      2.00000
    107      -8.2705      2.00000
    108      -8.2232      2.00000
    109      -8.2061      2.00000
    110      -8.0898      2.00000
    111      -7.9973      2.00000
    112      -7.9633      2.00000
    113      -7.9377      2.00000
    114      -7.8732      2.00000
    115      -7.8474      2.00000
    116      -7.8190      2.00000
    117      -7.7847      2.00000
    118      -7.7751      2.00000
    119      -7.7210      2.00000
    120      -7.6711      2.00000
    121      -7.6501      2.00000
    122      -7.6288      2.00000
    123      -7.5966      2.00000
    124      -7.5729      2.00000
    125      -7.5545      2.00000
    126      -7.5414      2.00000
    127      -7.5301      2.00000
    128      -7.5131      2.00000
    129      -7.4622      2.00000
    130      -7.4410      2.00000
    131      -7.4234      2.00000
    132      -7.3959      2.00000
    133      -7.3939      2.00000
    134      -7.3400      2.00000
    135      -7.2926      2.00000
    136      -7.2787      2.00000
    137      -7.2515      2.00000
    138      -7.1819      2.00000
    139      -6.9450      2.00000
    140      -6.8858      2.00000
    141      -6.7342      2.00000
    142      -6.3468      2.00000
    143      -6.0314      2.00000
    144      -5.8276      2.00000
    145      -5.6869      2.00000
    146      -5.6452      2.00000
    147      -5.5146      2.00000
    148      -5.4934      2.00000
    149      -5.4877      2.00000
    150      -5.4583      2.00000
    151      -5.4186      2.00000
    152      -5.4082      2.00000
    153      -5.3870      2.00000
    154      -5.3779      2.00000
    155      -5.3541      2.00000
    156      -5.3206      2.00000
    157      -5.3100      2.00000
    158      -5.2896      2.00000
    159      -5.2309      2.00000
    160      -5.2176      2.00000
    161      -5.1930      2.00000
    162      -5.1501      2.00000
    163      -5.1114      2.00000
    164      -5.0843      2.00000
    165      -5.0491      2.00000
    166      -5.0360      2.00000
    167      -5.0193      2.00000
    168      -4.9973      2.00000
    169      -4.9549      2.00000
    170      -4.9480      2.00000
    171      -4.9272      2.00000
    172      -4.9085      2.00000
    173      -4.8969      2.00000
    174      -4.8895      2.00000
    175      -4.8244      2.00000
    176      -4.7999      2.00000
    177      -4.7789      2.00000
    178      -4.7495      2.00000
    179      -4.7393      2.00000
    180      -4.7093      2.00000
    181      -4.6865      2.00000
    182      -4.6714      2.00000
    183      -4.6462      2.00000
    184      -4.6350      2.00000
    185      -4.6046      2.00000
    186      -4.5958      2.00000
    187      -4.5898      2.00000
    188      -4.5651      2.00000
    189      -4.5400      2.00000
    190      -4.5291      2.00000
    191      -4.4922      2.00000
    192      -4.4576      2.00000
    193      -4.4335      2.00000
    194      -4.4056      2.00000
    195      -4.3963      2.00000
    196      -4.3713      2.00000
    197      -4.3381      2.00000
    198      -4.3227      2.00000
    199      -4.2855      2.00000
    200      -4.2593      2.00000
    201      -4.2130      2.00000
    202      -4.1905      2.00000
    203      -4.1493      2.00000
    204      -4.1328      2.00000
    205      -4.1087      2.00000
    206      -4.0898      2.00000
    207      -4.0761      2.00000
    208      -4.0618      2.00000
    209      -4.0418      2.00000
    210      -4.0241      2.00000
    211      -4.0035      2.00000
    212      -3.9731      2.00000
    213      -3.9522      2.00000
    214      -3.9291      2.00000
    215      -3.9185      2.00000
    216      -3.9029      2.00000
    217      -3.8586      2.00000
    218      -3.8496      2.00000
    219      -3.8324      2.00000
    220      -3.8012      2.00000
    221      -3.7888      2.00000
    222      -3.7505      2.00000
    223      -3.7466      2.00000
    224      -3.7283      2.00000
    225      -3.6780      2.00000
    226      -3.6641      2.00000
    227      -3.6624      2.00000
    228      -3.6244      2.00000
    229      -3.6093      2.00000
    230      -3.5913      2.00000
    231      -3.5514      2.00000
    232      -3.5460      2.00000
    233      -3.5164      2.00000
    234      -3.5032      2.00000
    235      -3.4508      2.00000
    236      -3.4377      2.00000
    237      -3.4258      2.00000
    238      -3.4177      2.00000
    239      -3.3483      2.00000
    240      -3.3366      2.00000
    241      -3.3143      2.00000
    242      -3.2781      2.00000
    243      -3.2610      2.00000
    244      -3.2444      2.00000
    245      -3.2080      2.00000
    246      -3.2041      2.00000
    247      -3.1899      2.00000
    248      -3.1846      2.00000
    249      -3.1491      2.00000
    250      -3.1368      2.00000
    251      -3.1325      2.00000
    252      -3.1108      2.00000
    253      -3.0902      2.00000
    254      -3.0518      2.00000
    255      -3.0487      2.00000
    256      -3.0376      2.00000
    257      -3.0081      2.00001
    258      -2.9807      2.00002
    259      -2.9666      2.00003
    260      -2.9523      2.00004
    261      -2.9044      2.00018
    262      -2.8840      2.00032
    263      -2.8663      2.00051
    264      -2.8499      2.00077
    265      -2.8177      2.00168
    266      -2.8033      2.00233
    267      -2.7863      2.00337
    268      -2.7378      2.00885
    269      -2.7242      2.01130
    270      -2.6950      2.01830
    271      -2.6334      2.04159
    272      -2.6035      2.05531
    273      -2.5969      2.05821
    274      -2.5447      2.07080
    275      -2.5131      2.05882
    276      -2.5005      2.04691
    277      -2.4503      1.94238
    278      -2.4286      1.86215
    279      -2.4253      1.84765
    280      -2.4179      1.81373
    281       3.1935      0.00000
    282       3.3680      0.00000
    283       3.5863      0.00000
    284       3.6078      0.00000
    285       4.1029      0.00000
    286       4.2245      0.00000
    287       4.3793      0.00000
    288       4.6320      0.00000
    289       4.6690      0.00000
    290       4.7110      0.00000
    291       4.8800      0.00000
    292       4.8981      0.00000
    293       5.1221      0.00000
    294       5.1586      0.00000
    295       5.2904      0.00000
    296       5.3436      0.00000
    297       5.5163      0.00000
    298       5.5788      0.00000
    299       5.6422      0.00000
    300       5.6633      0.00000
    301       5.7301      0.00000
    302       5.7318      0.00000
    303       5.7881      0.00000
    304       5.8419      0.00000
    305       5.9037      0.00000
    306       5.9485      0.00000
    307       5.9941      0.00000
    308       6.0742      0.00000
    309       6.1562      0.00000
    310       6.1834      0.00000
    311       6.2595      0.00000
    312       6.2695      0.00000
    313       6.2999      0.00000
    314       6.4138      0.00000
    315       6.4488      0.00000
    316       6.4835      0.00000
    317       6.5025      0.00000
    318       6.5154      0.00000
    319       6.5512      0.00000
    320       6.5754      0.00000
    321       6.6296      0.00000
    322       6.6727      0.00000
    323       6.6850      0.00000
    324       6.7221      0.00000
    325       6.7771      0.00000
    326       6.7850      0.00000
    327       6.8492      0.00000
    328       6.8779      0.00000
    329       6.8995      0.00000
    330       6.9300      0.00000
    331       6.9540      0.00000
    332       6.9740      0.00000
    333       7.0086      0.00000
    334       7.0216      0.00000
    335       7.0558      0.00000
    336       7.0969      0.00000
    337       7.1067      0.00000
    338       7.1357      0.00000
    339       7.1625      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.1728      2.00000
      2     -21.6806      2.00000
      3     -21.5664      2.00000
      4     -21.5138      2.00000
      5     -21.4708      2.00000
      6     -21.4300      2.00000
      7     -21.4065      2.00000
      8     -21.3834      2.00000
      9     -21.3734      2.00000
     10     -21.3390      2.00000
     11     -21.2847      2.00000
     12     -21.2239      2.00000
     13     -21.1698      2.00000
     14     -21.0979      2.00000
     15     -21.0786      2.00000
     16     -21.0495      2.00000
     17     -20.9622      2.00000
     18     -20.9113      2.00000
     19     -20.8953      2.00000
     20     -20.7938      2.00000
     21     -20.7676      2.00000
     22     -20.7442      2.00000
     23     -20.6586      2.00000
     24     -20.5723      2.00000
     25     -20.5397      2.00000
     26     -20.5136      2.00000
     27     -20.4342      2.00000
     28     -20.4004      2.00000
     29     -20.3377      2.00000
     30     -20.3087      2.00000
     31     -20.2762      2.00000
     32     -20.2190      2.00000
     33     -20.2030      2.00000
     34     -20.1614      2.00000
     35     -20.0986      2.00000
     36     -20.0827      2.00000
     37     -20.0529      2.00000
     38     -20.0184      2.00000
     39     -20.0150      2.00000
     40     -20.0009      2.00000
     41     -19.9944      2.00000
     42     -19.9875      2.00000
     43     -19.9463      2.00000
     44     -19.9338      2.00000
     45     -19.8761      2.00000
     46     -19.8553      2.00000
     47     -19.8424      2.00000
     48     -19.8251      2.00000
     49     -19.7946      2.00000
     50     -19.7819      2.00000
     51     -19.7576      2.00000
     52     -19.7184      2.00000
     53     -19.7077      2.00000
     54     -19.7034      2.00000
     55     -19.6811      2.00000
     56     -19.6800      2.00000
     57     -19.6723      2.00000
     58     -19.6685      2.00000
     59     -19.6485      2.00000
     60     -19.6447      2.00000
     61     -19.6386      2.00000
     62     -19.6271      2.00000
     63     -19.6229      2.00000
     64     -19.6118      2.00000
     65     -19.6063      2.00000
     66     -19.5962      2.00000
     67     -19.5947      2.00000
     68     -19.5900      2.00000
     69     -19.5824      2.00000
     70     -19.4204      2.00000
     71     -11.1620      2.00000
     72     -11.0220      2.00000
     73     -10.9645      2.00000
     74     -10.9317      2.00000
     75     -10.8989      2.00000
     76     -10.7385      2.00000
     77     -10.6929      2.00000
     78     -10.6405      2.00000
     79     -10.5864      2.00000
     80     -10.5444      2.00000
     81     -10.3504      2.00000
     82     -10.2140      2.00000
     83     -10.1958      2.00000
     84     -10.1604      2.00000
     85      -9.8208      2.00000
     86      -9.7694      2.00000
     87      -9.7381      2.00000
     88      -9.5830      2.00000
     89      -9.3694      2.00000
     90      -9.2909      2.00000
     91      -9.2386      2.00000
     92      -9.1246      2.00000
     93      -9.0162      2.00000
     94      -8.9604      2.00000
     95      -8.9240      2.00000
     96      -8.8302      2.00000
     97      -8.7461      2.00000
     98      -8.6249      2.00000
     99      -8.6198      2.00000
    100      -8.6015      2.00000
    101      -8.5672      2.00000
    102      -8.4431      2.00000
    103      -8.4313      2.00000
    104      -8.4141      2.00000
    105      -8.3823      2.00000
    106      -8.3227      2.00000
    107      -8.2916      2.00000
    108      -8.2735      2.00000
    109      -8.2369      2.00000
    110      -8.0696      2.00000
    111      -8.0121      2.00000
    112      -7.9707      2.00000
    113      -7.9008      2.00000
    114      -7.8951      2.00000
    115      -7.7687      2.00000
    116      -7.7552      2.00000
    117      -7.7457      2.00000
    118      -7.7300      2.00000
    119      -7.7171      2.00000
    120      -7.6845      2.00000
    121      -7.6607      2.00000
    122      -7.6384      2.00000
    123      -7.6149      2.00000
    124      -7.5910      2.00000
    125      -7.5480      2.00000
    126      -7.5241      2.00000
    127      -7.5084      2.00000
    128      -7.4994      2.00000
    129      -7.4819      2.00000
    130      -7.4643      2.00000
    131      -7.4446      2.00000
    132      -7.4072      2.00000
    133      -7.3788      2.00000
    134      -7.3588      2.00000
    135      -7.3215      2.00000
    136      -7.2975      2.00000
    137      -7.2754      2.00000
    138      -7.2148      2.00000
    139      -6.9051      2.00000
    140      -6.8677      2.00000
    141      -6.7295      2.00000
    142      -6.4022      2.00000
    143      -5.9782      2.00000
    144      -5.8426      2.00000
    145      -5.6807      2.00000
    146      -5.6331      2.00000
    147      -5.5586      2.00000
    148      -5.5473      2.00000
    149      -5.5381      2.00000
    150      -5.4568      2.00000
    151      -5.4379      2.00000
    152      -5.3775      2.00000
    153      -5.3732      2.00000
    154      -5.3305      2.00000
    155      -5.3130      2.00000
    156      -5.2840      2.00000
    157      -5.2679      2.00000
    158      -5.2405      2.00000
    159      -5.2115      2.00000
    160      -5.1941      2.00000
    161      -5.1691      2.00000
    162      -5.1353      2.00000
    163      -5.1170      2.00000
    164      -5.0904      2.00000
    165      -5.0858      2.00000
    166      -5.0551      2.00000
    167      -5.0507      2.00000
    168      -5.0033      2.00000
    169      -4.9974      2.00000
    170      -4.9637      2.00000
    171      -4.9591      2.00000
    172      -4.9225      2.00000
    173      -4.8826      2.00000
    174      -4.8591      2.00000
    175      -4.8304      2.00000
    176      -4.8177      2.00000
    177      -4.7630      2.00000
    178      -4.7554      2.00000
    179      -4.7453      2.00000
    180      -4.7152      2.00000
    181      -4.6849      2.00000
    182      -4.6707      2.00000
    183      -4.6652      2.00000
    184      -4.6479      2.00000
    185      -4.6348      2.00000
    186      -4.6127      2.00000
    187      -4.5908      2.00000
    188      -4.5707      2.00000
    189      -4.5403      2.00000
    190      -4.5052      2.00000
    191      -4.4903      2.00000
    192      -4.4661      2.00000
    193      -4.4264      2.00000
    194      -4.4056      2.00000
    195      -4.3822      2.00000
    196      -4.3259      2.00000
    197      -4.2997      2.00000
    198      -4.2805      2.00000
    199      -4.2565      2.00000
    200      -4.1974      2.00000
    201      -4.1901      2.00000
    202      -4.1587      2.00000
    203      -4.1390      2.00000
    204      -4.1307      2.00000
    205      -4.1116      2.00000
    206      -4.0938      2.00000
    207      -4.0767      2.00000
    208      -4.0500      2.00000
    209      -4.0446      2.00000
    210      -4.0085      2.00000
    211      -3.9996      2.00000
    212      -3.9771      2.00000
    213      -3.9328      2.00000
    214      -3.9138      2.00000
    215      -3.8939      2.00000
    216      -3.8799      2.00000
    217      -3.8643      2.00000
    218      -3.8540      2.00000
    219      -3.8172      2.00000
    220      -3.8079      2.00000
    221      -3.7759      2.00000
    222      -3.7608      2.00000
    223      -3.7463      2.00000
    224      -3.7343      2.00000
    225      -3.7282      2.00000
    226      -3.6894      2.00000
    227      -3.6716      2.00000
    228      -3.6650      2.00000
    229      -3.6582      2.00000
    230      -3.6479      2.00000
    231      -3.6260      2.00000
    232      -3.5712      2.00000
    233      -3.5676      2.00000
    234      -3.5153      2.00000
    235      -3.4788      2.00000
    236      -3.4626      2.00000
    237      -3.4360      2.00000
    238      -3.4212      2.00000
    239      -3.3839      2.00000
    240      -3.3526      2.00000
    241      -3.3199      2.00000
    242      -3.3011      2.00000
    243      -3.2734      2.00000
    244      -3.2722      2.00000
    245      -3.2540      2.00000
    246      -3.1865      2.00000
    247      -3.1625      2.00000
    248      -3.1591      2.00000
    249      -3.1412      2.00000
    250      -3.1225      2.00000
    251      -3.0766      2.00000
    252      -3.0639      2.00000
    253      -3.0429      2.00000
    254      -3.0251      2.00000
    255      -2.9933      2.00001
    256      -2.9772      2.00002
    257      -2.9716      2.00002
    258      -2.9549      2.00004
    259      -2.9368      2.00007
    260      -2.9341      2.00008
    261      -2.8997      2.00021
    262      -2.8899      2.00027
    263      -2.8719      2.00044
    264      -2.8554      2.00067
    265      -2.8300      2.00126
    266      -2.8207      2.00157
    267      -2.7888      2.00320
    268      -2.7413      2.00828
    269      -2.7180      2.01257
    270      -2.6975      2.01761
    271      -2.6397      2.03879
    272      -2.5742      2.06666
    273      -2.5677      2.06842
    274      -2.5415      2.07052
    275      -2.5296      2.06780
    276      -2.5232      2.06508
    277      -2.4938      2.03865
    278      -2.4852      2.02562
    279      -2.4672      1.98924
    280      -2.4438      1.92061
    281       3.3989      0.00000
    282       3.5979      0.00000
    283       3.9093      0.00000
    284       3.9824      0.00000
    285       4.0118      0.00000
    286       4.0471      0.00000
    287       4.1792      0.00000
    288       4.2547      0.00000
    289       4.5281      0.00000
    290       4.5911      0.00000
    291       4.7218      0.00000
    292       4.7529      0.00000
    293       4.8913      0.00000
    294       5.0439      0.00000
    295       5.2207      0.00000
    296       5.2875      0.00000
    297       5.2991      0.00000
    298       5.4158      0.00000
    299       5.4472      0.00000
    300       5.5642      0.00000
    301       5.6383      0.00000
    302       5.7119      0.00000
    303       5.8800      0.00000
    304       6.0074      0.00000
    305       6.0626      0.00000
    306       6.1498      0.00000
    307       6.1782      0.00000
    308       6.2282      0.00000
    309       6.2935      0.00000
    310       6.3102      0.00000
    311       6.3715      0.00000
    312       6.4162      0.00000
    313       6.4395      0.00000
    314       6.4718      0.00000
    315       6.5077      0.00000
    316       6.5615      0.00000
    317       6.5875      0.00000
    318       6.6319      0.00000
    319       6.6567      0.00000
    320       6.6682      0.00000
    321       6.7048      0.00000
    322       6.7630      0.00000
    323       6.7715      0.00000
    324       6.8159      0.00000
    325       6.8390      0.00000
    326       6.8726      0.00000
    327       6.8832      0.00000
    328       6.9031      0.00000
    329       6.9290      0.00000
    330       6.9462      0.00000
    331       6.9870      0.00000
    332       7.0004      0.00000
    333       7.0123      0.00000
    334       7.0229      0.00000
    335       7.0406      0.00000
    336       7.0716      0.00000
    337       7.1097      0.00000
    338       7.1194      0.00000
    339       7.1411      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
 19.185  26.771  -0.002  -0.000  -0.001  -0.003  -0.000  -0.002
 26.771  37.363  -0.002  -0.000  -0.001  -0.004  -0.000  -0.002
 -0.002  -0.002   4.280  -0.000   0.000   7.981  -0.000   0.000
 -0.000  -0.000  -0.000   4.279  -0.000  -0.000   7.981  -0.000
 -0.001  -0.001   0.000  -0.000   4.279   0.000  -0.000   7.981
 -0.003  -0.004   7.981  -0.000   0.000  14.894  -0.001   0.000
 -0.000  -0.000  -0.000   7.981  -0.000  -0.001  14.893  -0.001
 -0.002  -0.002   0.000  -0.000   7.981   0.000  -0.001  14.893
 total augmentation occupancy for first ion, spin component:           1
 13.351  -7.074   0.204   0.026   0.072  -0.083  -0.012  -0.031
 -7.074   3.879  -0.121  -0.018  -0.041   0.048   0.007   0.018
  0.204  -0.121   5.978   0.056  -0.115  -1.968  -0.014   0.044
  0.026  -0.018   0.056   6.435   0.021  -0.014  -2.145  -0.009
  0.072  -0.041  -0.115   0.021   5.967   0.044  -0.009  -1.960
 -0.083   0.048  -1.968  -0.014   0.044   0.668   0.005  -0.017
 -0.012   0.007  -0.014  -2.145  -0.009   0.005   0.735   0.003
 -0.031   0.018   0.044  -0.009  -1.960  -0.017   0.003   0.664


------------------------ 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   57544.96181 57697.15451-69089.88524    20.81677   282.84947  -216.03120
  Hartree 67679.42509 67417.39429-56934.83906    32.39479   281.85569   -99.92538
  E(xc)   -2611.23958 -2609.14443 -2610.93258     0.88025    -0.08519    -0.49170
  Local  ************************118131.42407   -28.42191  -567.38772   275.52373
  n-local  -802.35924  -794.00759  -778.30001    -8.92034    -1.55282    -2.30028
  augment   337.20527   330.56524   328.84758    -0.45198     0.35496     2.72349
  Kinetic 10564.13552 10457.83933 10428.33360    -9.20285     4.40933    41.07485
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -15.7273326    -24.6428755    -41.7544521      7.0947207      0.4437002      0.5735055
  in kB      -11.3274798    -17.7488250    -30.0732949      5.1099133      0.3195713      0.4130625
  external PRESSURE =     -19.7165332 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
 -----------------------------------------------------------------------------------------------
   0.418E+01 0.105E+02 0.736E+02   -.378E+01 -.973E+01 -.736E+02   -.430E+00 -.682E+00 -.499E-03   0.331E-03 -.125E-04 0.245E-03
   0.226E+01 0.764E+01 0.232E+03   -.240E+01 -.741E+01 -.231E+03   0.734E-01 -.279E+00 -.386E+00   0.342E-03 0.159E-04 0.117E-04
   0.382E+02 0.537E+02 -.456E+03   -.381E+02 -.549E+02 0.456E+03   -.461E-01 0.122E+01 -.163E+00   0.790E-04 0.110E-03 0.905E-04
   0.211E+01 -.923E+01 0.508E+03   -.246E+01 0.119E+02 -.510E+03   0.329E+00 -.270E+01 0.137E+01   0.381E-03 -.267E-03 0.249E-03
   0.150E+02 -.206E+01 -.752E+02   -.126E+02 0.273E+01 0.756E+02   -.257E+01 -.388E+00 -.983E+00   0.184E-04 -.510E-04 0.275E-03
   0.817E+01 0.258E+00 0.376E+03   -.796E+01 -.952E-01 -.376E+03   -.197E+00 -.155E+00 0.182E+00   0.149E-03 -.133E-03 0.410E-03
   -.118E+02 0.337E+01 -.220E+03   0.599E+01 -.102E+01 0.221E+03   0.581E+01 -.243E+01 -.120E+01   0.226E-03 -.490E-04 0.190E-03
   -.645E-01 0.627E+00 0.752E+02   0.619E-01 -.677E+00 -.752E+02   -.378E-01 -.878E-01 0.869E-01   0.272E-03 0.296E-04 0.200E-03
   -.317E+00 0.582E+01 0.228E+03   0.296E+00 -.544E+01 -.228E+03   0.406E-01 -.364E+00 -.293E+00   0.264E-03 0.518E-05 0.592E-04
   0.170E+02 -.514E+02 -.454E+03   -.178E+02 0.523E+02 0.455E+03   0.864E+00 -.975E+00 -.487E+00   0.206E-04 -.444E-04 0.248E-03
   0.294E+01 -.144E+02 0.510E+03   -.317E+01 0.170E+02 -.511E+03   0.243E+00 -.260E+01 0.153E+01   0.248E-03 0.182E-03 -.389E-04
   0.114E+02 0.300E+01 -.100E+03   -.107E+02 -.322E+01 0.995E+02   -.443E+00 0.146E+00 0.539E+00   0.130E-04 0.706E-04 0.239E-03
   0.664E+01 -.218E+01 0.374E+03   -.655E+01 0.217E+01 -.374E+03   -.968E-01 -.263E-01 0.259E+00   0.135E-03 0.167E-03 0.337E-03
   0.232E+01 0.119E+02 -.273E+03   -.116E+01 -.121E+02 0.273E+03   -.116E+01 0.264E+00 -.699E+00   0.247E-03 0.346E-04 0.502E-04
   -.336E+01 -.201E+01 0.810E+02   0.348E+01 0.149E+01 -.815E+02   -.613E-01 0.428E+00 0.233E+00   -.357E-03 0.923E-05 0.257E-03
   -.640E+01 0.631E+01 0.228E+03   0.641E+01 -.599E+01 -.228E+03   0.639E-01 -.324E+00 0.168E+00   -.353E-03 0.322E-04 0.254E-03
   -.456E+02 0.913E+02 -.482E+03   0.425E+02 -.876E+02 0.480E+03   0.296E+01 -.378E+01 0.217E+01   -.101E-03 0.544E-04 0.782E-05
   -.572E+01 -.442E+01 0.511E+03   0.527E+01 0.723E+01 -.513E+03   0.455E+00 -.280E+01 0.152E+01   -.253E-03 -.266E-03 0.496E-03
   0.241E+01 -.163E+02 -.664E+02   -.289E+01 0.175E+02 0.660E+02   0.292E+00 -.349E+00 0.125E+00   0.320E-05 -.106E-03 0.593E-04
   -.123E+01 0.605E+00 0.381E+03   0.128E+01 -.666E+00 -.381E+03   -.210E-01 0.682E-01 -.457E+00   -.193E-03 -.113E-03 0.188E-03
   -.695E+01 -.216E+02 -.223E+03   0.975E+01 0.217E+02 0.222E+03   -.279E+01 -.421E-02 0.141E+01   -.242E-03 -.107E-03 0.219E-03
   -.290E+01 -.813E+01 0.749E+02   0.274E+01 0.719E+01 -.746E+02   0.105E+00 0.885E+00 -.225E+00   -.373E-03 0.828E-04 0.283E-03
   0.807E-03 0.458E+01 0.233E+03   0.285E+00 -.437E+01 -.233E+03   -.287E+00 -.180E+00 0.178E+00   -.205E-03 -.237E-04 0.299E-03
   -.138E+02 -.834E+02 -.458E+03   0.114E+02 0.847E+02 0.463E+03   0.245E+01 -.129E+01 -.521E+01   -.571E-04 -.501E-04 -.249E-04
   -.648E+01 -.667E+01 0.512E+03   0.589E+01 0.946E+01 -.514E+03   0.585E+00 -.278E+01 0.153E+01   -.269E-03 0.185E-03 0.315E-03
   -.397E+01 0.267E+01 -.104E+03   0.291E+01 -.416E+01 0.102E+03   0.144E+01 0.836E+00 0.248E+01   0.101E-04 0.117E-03 0.746E-04
   -.262E+01 -.645E+01 0.386E+03   0.242E+01 0.605E+01 -.385E+03   0.207E+00 0.391E+00 -.209E+00   -.122E-03 0.160E-03 0.248E-04
   -.240E+02 0.228E+02 -.281E+03   0.209E+02 -.225E+02 0.280E+03   0.300E+01 -.296E+00 0.111E+01   -.265E-03 0.120E-03 0.160E-03
   -.353E+02 0.242E+02 -.540E+03   0.395E+02 -.241E+02 0.537E+03   -.418E+01 -.158E+00 0.297E+01   -.300E-04 -.971E-04 0.136E-03
   0.576E+01 0.651E+02 -.566E+03   -.789E+01 -.640E+02 0.563E+03   0.213E+01 -.124E+01 0.297E+01   0.102E-03 -.699E-05 -.401E-04
   0.333E+02 -.192E+02 -.560E+03   -.299E+02 0.192E+02 0.563E+03   -.363E+01 0.287E+00 -.271E+01   0.196E-04 -.146E-03 -.246E-03
   0.760E+02 -.478E+02 0.903E+03   -.958E+02 0.408E+02 -.928E+03   0.198E+02 0.690E+01 0.254E+02   0.570E-04 0.108E-03 -.582E-03
   0.511E+02 -.268E+02 -.114E+03   -.614E+02 0.389E+02 0.127E+03   0.102E+02 -.121E+02 -.129E+02   0.431E-04 -.153E-04 0.425E-03
   0.108E+03 0.533E+01 0.458E+03   -.132E+03 -.706E+01 -.458E+03   0.240E+02 0.177E+01 -.459E+00   0.669E-03 -.100E-03 0.145E-03
   0.724E+02 0.957E+02 -.345E+03   -.786E+02 -.106E+03 0.326E+03   0.612E+01 0.105E+02 0.188E+02   0.294E-03 -.508E-04 0.351E-03
   -.384E+02 0.794E+02 0.863E+03   0.318E+02 -.108E+03 -.849E+03   0.656E+01 0.291E+02 -.147E+02   0.314E-03 -.390E-03 0.372E-03
   -.636E+02 -.290E+02 0.694E+02   0.820E+02 0.384E+02 -.784E+02   -.184E+02 -.953E+01 0.897E+01   0.465E-03 -.866E-04 0.255E-03
   -.857E+02 0.663E+01 0.448E+03   0.107E+03 -.921E+01 -.448E+03   -.212E+02 0.247E+01 -.265E+00   0.554E-04 -.224E-03 0.394E-03
   0.540E+01 -.247E+02 -.643E+03   0.466E+01 0.115E+02 0.661E+03   -.101E+02 0.133E+02 -.189E+02   0.195E-03 -.283E-03 0.264E-03
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 -----------------------------------------------------------------------------------------------
   -.931E+02 -.846E+02 0.476E+02   0.476E-12 -.185E-12 0.324E-11   0.931E+02 0.845E+02 -.476E+02   0.526E-03 -.166E-02 0.231E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.18677      1.28161      9.04997        -0.031807      0.041842      0.017182
      3.58065      1.22216      7.20237        -0.061203     -0.053329      0.026460
      2.96422      0.87558     14.27831         0.061307     -0.010612      0.056638
      0.91763      3.88766      3.51309        -0.025978     -0.007662      0.091973
      0.84938      3.73618     10.84339        -0.160282      0.288762     -0.594514
      3.36384      3.62790      5.36278         0.017865      0.007549      0.071974
      3.32184      3.42667     12.59122        -0.009636     -0.069433     -0.023650
      1.19462      6.16473      8.95528        -0.039890     -0.138001      0.103576
      3.63807      6.09720      7.19090         0.019521      0.016580      0.108072
      3.08935      5.83492     14.38614         0.137208     -0.029900      0.429044
      1.04515      8.74535      3.44062         0.020325     -0.006887      0.098816
      0.79931      8.55019     10.86674         0.234628     -0.074180     -0.080773
      3.44327      8.50887      5.35962        -0.006806     -0.041418      0.102794
      3.30627      8.19914     12.62121         0.001283      0.143001     -0.098864
      6.02722      1.70194      9.06670         0.055982     -0.091142     -0.225097
      8.41137      0.97806      7.22696         0.071434      0.002759      0.006449
      7.91324      1.19520     14.45149        -0.088847     -0.024378      0.046363
      5.75312      3.60997      3.48643         0.013085      0.016355      0.091247
      5.78579      4.15253     10.80634        -0.181600      0.868147     -0.304539
      8.19149      3.40094      5.38287         0.025008      0.007563      0.092890
      8.10301      3.44803     12.56173         0.011712      0.028242      0.013618
      6.09912      6.62892      9.02959        -0.058617     -0.057467      0.114019
      8.47371      5.90592      7.15372        -0.001115      0.033550      0.083351
      7.93417      6.40740     15.30463        -0.040017      0.090661      0.040568
      5.82431      8.48726      3.46446        -0.001521      0.014682      0.091385
      5.68854      9.02657     10.85883         0.378466     -0.655975      0.566184
      8.28989      8.29991      5.31138         0.006970     -0.007454      0.133964
      8.13153      8.34453     12.77495        -0.038623      0.057744      0.004143
      9.39471      3.78966     15.24157         0.023502     -0.018878     -0.051885
      5.29706      2.13048     15.30850         0.001779     -0.078437     -0.082412
      6.09406      4.70969     16.91053        -0.231415      0.266568      0.287626
      0.63546      0.18203      2.42785        -0.013289     -0.007358     -0.032831
      0.73207      0.31376     10.27931        -0.122068      0.004141     -0.075286
      2.87554      2.37976      6.29488        -0.005715      0.043005     -0.022592
      2.99419      1.84784     12.96167        -0.021936      0.044164     -0.083465
      1.44258      2.65182      2.52740         0.007079      0.005538     -0.043308
      1.45982      2.72874      9.72879        -0.026343     -0.078641     -0.030761
      4.01271      4.80434      6.28263         0.008070     -0.109513     -0.059856
      3.44878      4.31354     13.95762        -0.039024      0.049781     -0.038594
      4.47080      3.04400      4.31939         0.058742     -0.023147     -0.053361
      4.30768      3.68722     11.26732        -0.521548     -0.640823      1.388342
      2.10813      4.27747      4.56105        -0.070877      0.018708     -0.057385
      1.86520      3.95652     12.05767         0.014935      0.011028      0.017889
      2.54297      0.71836      8.35384         0.042094     -0.001312     -0.026074
      1.47148      0.73529     14.91846        -0.053427      0.018974      0.044088
      0.07447      1.44374      7.88135        -0.021256      0.025537     -0.038753
      8.72654      2.26071     15.41034         0.029740      0.024216      0.028254
      0.43282      5.10407      2.57692         0.003421     -0.001491     -0.020800
      0.62879      5.16990     10.11027        -0.211810      0.095089     -0.303434
      2.94232      7.26556      6.29074        -0.022547      0.084019     -0.068593
      3.64571      6.71155     13.12733        -0.018866     -0.035207     -0.112074
      1.55355      7.46494      2.50534         0.000784     -0.013408     -0.034983
      1.34154      7.61766      9.66182        -0.034452      0.084233      0.050075
      4.04763      9.70253      6.29233         0.017859     -0.063417     -0.045000
      3.62436      9.19697     13.86702         0.001288     -0.016051     -0.013046
      4.58206      7.92083      4.35471         0.064839      0.006976     -0.045339
      4.22387      8.51366     11.33720         0.396942      0.260975     -0.487257
      2.21342      9.14452      4.50882        -0.070406      0.020268     -0.057836
      1.75889      8.45585     12.17879         0.013056      0.010699      0.033865
      2.63791      5.65983      8.40368         0.024388      0.019999     -0.053481
      0.21787      6.29261      7.66720         0.002945      0.043110     -0.051998
      9.07814      5.30970     15.86680         0.077334      0.036644      0.040902
      5.37499      9.65934      2.45523         0.032114     -0.019972     -0.029762
      5.54627      0.81586     10.35004         0.084460     -0.050382      0.243515
      7.90330      1.93310      6.01566        -0.023724      0.065215     -0.031868
      7.60954      1.95302     13.02455        -0.009722      0.014855     -0.010452
      6.27660      2.34148      2.54339        -0.003267     -0.009114     -0.036481
      6.35765      3.19769      9.61702         0.056660     -0.043858      0.197224
      8.50401      4.36893      6.64983        -0.004371     -0.109871     -0.088984
      8.90962      4.19451     13.73569        -0.005659     -0.014422     -0.002262
      9.43985      3.24281      4.36181         0.097093     -0.017999     -0.077744
      9.16057      3.21527     11.41894         1.147843     -0.285520     -1.781436
      6.91752      3.98328      4.56456        -0.073699      0.020812     -0.055404
      6.81730      4.26180     12.06022        -0.001551      0.003264     -0.007710
      7.33201      0.98390      8.43668        -0.102741      0.031837      0.064898
      6.50491      0.96455     15.27863        -0.010879      0.051189     -0.002765
      4.89063      1.84584      7.92346         0.038838      0.016858      0.051429
      3.84491      1.43812     15.54396        -0.011894      0.027997     -0.015163
      5.33828      4.79881      2.48351         0.016276      0.009610     -0.049445
      5.66636      5.67604     10.26968        -0.178964      0.021910     -0.309146
      7.98832      6.81285      5.89714        -0.019831      0.073918     -0.067645
      8.01927      7.00711     13.75102        -0.025542     -0.026521      0.064264
      6.31671      7.20436      2.52549         0.007910     -0.000204     -0.031239
      6.25662      8.12866      9.63391        -0.010386      0.114136     -0.054515
      8.60621      9.23844      6.60336         0.004741     -0.077942     -0.064867
      8.61792      9.53835     13.90852        -0.019140     -0.018273      0.005734
      9.53717      8.16664      4.29089         0.095602     -0.003773     -0.075721
      9.06503      8.10797     11.39279        -0.868734      0.197959      1.884913
      7.01990      8.89665      4.49628        -0.083357      0.053198     -0.078725
      6.69569      8.85565     12.17249        -0.007930      0.001335     -0.015791
      7.50172      6.09504      8.43550        -0.001245     -0.016708     -0.025746
      6.54080      5.58684     15.58224         0.107716     -0.002604     -0.069901
      5.00684      6.67406      7.83667        -0.031344      0.014854     -0.081001
      3.89294      6.02893     15.79865        -0.079562     -0.307431     -0.690487
      5.45776      3.29297     16.41022         0.075704     -0.085293      0.033596
      5.30152      2.70809     13.76182         0.021808     -0.012555      0.048092
      8.11043      7.62937     16.38981         0.002148      0.028117     -0.052575
      1.17854      3.56002     15.73917        -0.026035     -0.000175     -0.014839
      1.54358      6.34008     14.56548        -0.052412      0.011191     -0.053302
      7.39008      4.23033     17.82339         0.028156     -0.051911     -0.031361
      5.10862      5.56772     17.94033         0.301311     -0.253677      0.117885
      0.94317      1.12583      2.52410        -0.000727     -0.004844      0.006010
      1.88421      2.93589      1.71068         0.007014     -0.012112      0.020080
      0.87289      5.99837      2.57787        -0.000408     -0.007845      0.011412
      1.98471      7.71363      1.67129         0.001302     -0.009600      0.034713
      5.71013      0.85173      2.54231         0.001255     -0.014301     -0.011795
      6.65283      2.60701      1.68821         0.002025     -0.006424      0.025670
      5.71277      5.72099      2.54868         0.005601     -0.006523      0.008737
      6.70632      7.45709      1.67235         0.007917     -0.011925      0.031211
      5.97961      2.26852     13.19932        -0.037319      0.020618      0.030076
      0.79358      0.17938     14.48712        -0.035150     -0.023045     -0.018629
      7.50585      8.38646     16.29635         0.046383     -0.023177      0.032491
      1.42201      2.60912     15.75907        -0.005964      0.045969     -0.001792
      1.03334      6.02272     15.33720        -0.007463      0.006299     -0.010788
      8.07964      4.90031     17.95866         0.077695      0.000118      0.014325
      5.37284      5.43515     18.87096        -0.022920      0.009889     -0.206080
      3.62340      6.65455     16.47487        -0.118311      0.251266      0.265237
 -----------------------------------------------------------------------------------
    total drift:                               -0.020502     -0.037193      0.021865


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -846.5748894848 eV

  energy  without entropy=     -846.7216027518  energy(sigma->0) =     -846.62379391
 


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




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



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        0.631   0.988   0.505   2.123
    4        0.627   0.982   0.504   2.113
    5        0.623   0.995   0.529   2.147
    6        0.619   0.975   0.509   2.103
    7        0.607   0.929   0.472   2.008
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.631   0.989   0.503   2.123
   11        0.627   0.983   0.505   2.115
   12        0.620   0.984   0.518   2.122
   13        0.619   0.974   0.508   2.102
   14        0.628   1.002   0.530   2.160
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.620   0.950   0.474   2.045
   18        0.629   0.982   0.501   2.112
   19        0.623   0.988   0.520   2.131
   20        0.617   0.981   0.520   2.118
   21        0.637   1.034   0.559   2.230
   22        0.619   0.988   0.526   2.133
   23        0.621   0.988   0.524   2.133
   24        0.617   0.932   0.457   2.006
   25        0.629   0.983   0.501   2.112
   26        0.615   0.965   0.501   2.081
   27        0.617   0.981   0.519   2.116
   28        0.598   0.888   0.429   1.916
   29        0.622   0.950   0.468   2.040
   30        0.625   0.971   0.491   2.088
   31        0.621   0.948   0.467   2.037
   32        1.239   2.973   0.009   4.220
   33        1.232   2.999   0.005   4.236
   34        1.234   2.988   0.006   4.228
   35        1.236   2.977   0.006   4.218
   36        1.238   2.972   0.010   4.220
   37        1.234   3.000   0.006   4.239
   38        1.232   2.996   0.005   4.234
   39        1.238   2.995   0.006   4.239
   40        1.235   2.990   0.006   4.230
   41        1.235   2.977   0.005   4.216
   42        1.234   2.991   0.005   4.230
   43        1.237   3.003   0.006   4.247
   44        1.235   2.992   0.006   4.232
   45        1.239   2.972   0.010   4.221
   46        1.230   3.006   0.005   4.241
   47        1.237   2.960   0.006   4.202
   48        1.239   2.973   0.009   4.220
   49        1.232   2.999   0.005   4.236
   50        1.234   2.989   0.006   4.229
   51        1.240   2.993   0.007   4.239
   52        1.238   2.972   0.010   4.219
   53        1.233   3.002   0.005   4.241
   54        1.233   2.993   0.005   4.231
   55        1.241   2.987   0.007   4.235
   56        1.235   2.990   0.006   4.231
   57        1.232   3.007   0.005   4.244
   58        1.234   2.992   0.005   4.231
   59        1.234   2.996   0.005   4.235
   60        1.235   2.990   0.006   4.231
   61        1.233   3.001   0.005   4.240
   62        1.242   2.952   0.006   4.200
   63        1.239   2.972   0.009   4.220
   64        1.235   2.992   0.006   4.233
   65        1.233   2.998   0.006   4.237
   66        1.243   2.989   0.007   4.239
   67        1.238   2.973   0.010   4.221
   68        1.236   2.989   0.006   4.231
   69        1.233   3.002   0.005   4.240
   70        1.242   2.997   0.007   4.246
   71        1.230   3.005   0.005   4.240
   72        1.233   3.022   0.006   4.260
   73        1.233   2.995   0.005   4.233
   74        1.238   2.999   0.006   4.243
   75        1.231   3.006   0.005   4.242
   76        1.241   2.950   0.007   4.198
   77        1.231   3.006   0.005   4.241
   78        1.243   2.973   0.007   4.223
   79        1.238   2.974   0.009   4.221
   80        1.234   3.002   0.005   4.241
   81        1.235   2.995   0.006   4.235
   82        1.228   2.963   0.004   4.196
   83        1.238   2.972   0.010   4.220
   84        1.233   2.999   0.006   4.238
   85        1.232   3.000   0.005   4.237
   86        1.234   2.948   0.005   4.186
   87        1.229   3.008   0.004   4.242
   88        1.238   2.958   0.006   4.201
   89        1.233   2.993   0.005   4.232
   90        1.229   2.980   0.004   4.213
   91        1.231   3.009   0.005   4.245
   92        1.240   2.967   0.006   4.213
   93        1.230   3.008   0.005   4.243
   94        1.241   2.975   0.010   4.227
   95        1.229   3.002   0.005   4.235
   96        1.247   2.976   0.011   4.233
   97        1.244   2.952   0.011   4.207
   98        1.247   2.954   0.011   4.212
   99        1.244   2.959   0.010   4.214
  100        1.245   2.952   0.011   4.208
  101        1.248   2.938   0.011   4.198
  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        0.147   0.006   0.000   0.154
  114        0.149   0.006   0.000   0.155
  115        0.153   0.006   0.000   0.160
  116        0.153   0.006   0.000   0.159
  117        0.155   0.006   0.000   0.162
--------------------------------------------------
tot         108.15  239.29   16.11  363.54
 

 total amount of memory used by VASP MPI-rank0   426152. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12086. 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):     1055.593
                            User time (sec):      841.945
                          System time (sec):      213.648
                         Elapsed time (sec):     1055.882
  
                   Maximum memory used (kb):      949288.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       339466
                          Major page faults:            0
                 Voluntary context switches:        24888