./iterations/neb0_image09_iter42_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  09:41:05
 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  0.351  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-  94 1.62  39 1.62  99 1.64  51 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  0.842  0.539-  57 1.61  51 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 1.65  76 1.65  47 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 1.69
  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  0.857  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  47 1.67  62 1.68
  30  0.543  0.219  0.653-  95 1.61  78 1.63  96 1.65  76 1.68
  31  0.625  0.484  0.722-  95 1.64 101 1.65 100 1.65  92 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  0.076  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 1.67
  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 1.64
  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-  14 1.63  12 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 1.68  24 1.69
  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  0.201  0.556-  21 1.64  17 1.65
  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  0.394  0.148  0.664-  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  0.672  0.573  0.665-  24 1.64  31 1.66
  93  0.514  0.685  0.335-  22 1.62   9 1.62
  94  0.399  0.618  0.674- 117 0.97  10 1.62
  95  0.560  0.338  0.700-  30 1.61  31 1.64
  96  0.544  0.278  0.587- 110 0.98  30 1.65
  97  0.833  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 1.65
 101  0.525  0.571  0.766- 116 0.97  31 1.65
 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 0.97
 117  0.372  0.683  0.703-  94 0.97
 
  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
     0.304211250  0.089829240  0.609481620
     0.094170610  0.398967270  0.149954490
     0.087166450  0.383421370  0.462845390
     0.345209870  0.372309270  0.228907680
     0.340783710  0.351487620  0.537437710
     0.122596710  0.632648260  0.382252130
     0.373353390  0.625718250  0.306940250
     0.317010620  0.598647590  0.614289210
     0.107257270  0.897481950  0.146861500
     0.082028560  0.877453480  0.463842130
     0.353361300  0.873213000  0.228773020
     0.339278560  0.841766140  0.538641260
     0.618536690  0.174659210  0.387007930
     0.863207530  0.100372130  0.308479370
     0.811898470  0.122665870  0.616930550
     0.590407190  0.370469580  0.148816550
     0.593760250  0.426149000  0.461263750
     0.840642900  0.349017560  0.229765380
     0.831519100  0.353935160  0.536172940
     0.625915390  0.680285040  0.385423930
     0.869604980  0.606088910  0.305353430
     0.814009060  0.657743910  0.653389750
     0.597713780  0.870995190  0.147878940
     0.583780440  0.926341210  0.463504220
     0.850740490  0.851769180  0.226713770
     0.834373720  0.856674440  0.545255000
     0.964114920  0.388804490  0.650550780
     0.543453220  0.218836780  0.653416960
     0.625165670  0.483873790  0.722150120
     0.065213230  0.018680610  0.103631630
     0.075127800  0.032199330  0.438767930
     0.295099420  0.244220570  0.268693970
     0.307136440  0.189744120  0.553160610
     0.148043120  0.272139850  0.107880820
     0.149812860  0.280033460  0.415268970
     0.411799440  0.493039980  0.268171390
     0.353696180  0.442847760  0.595616010
     0.458811190  0.312386690  0.184371300
     0.442070410  0.378397300  0.480940590
     0.216344450  0.438970620  0.194686300
     0.191416260  0.406089570  0.514669690
     0.260968990  0.073721060  0.356579720
     0.150751940  0.075512210  0.636869240
     0.007642540  0.148162020  0.336411780
     0.895666000  0.232145130  0.657835070
     0.044417610  0.523799190  0.109994840
     0.064529020  0.530555140  0.431552430
     0.301952300  0.745619760  0.268517510
     0.373830170  0.688691640  0.560161330
     0.159431290  0.766081160  0.106939360
     0.137674280  0.781753450  0.412410500
     0.415383830  0.995711290  0.268585070
     0.372012150  0.943870830  0.591856720
     0.470228910  0.812866570  0.185878900
     0.433470120  0.873705000  0.483923300
     0.227150110  0.938446330  0.192456960
     0.180540490  0.867844650  0.519915910
     0.270712820  0.580833800  0.358707200
     0.022359170  0.645771590  0.327271120
     0.931822940  0.544872320  0.677359870
     0.551602380  0.991279290  0.104800320
     0.569179700  0.083726510  0.441786860
     0.811067750  0.198382460  0.256775860
     0.780830150  0.200504730  0.555956890
     0.644129350  0.240292220  0.108563440
     0.652446550  0.328159290  0.410498120
     0.872714570  0.448356440  0.283845140
     0.914395180  0.430460330  0.586292310
     0.968753680  0.332790070  0.186181920
     0.940093100  0.329963500  0.487412290
     0.709902640  0.408779740  0.194836020
     0.699599860  0.437368250  0.514763270
     0.752439570  0.100971920  0.360115750
     0.667538790  0.099297140  0.652231680
     0.501895550  0.189427200  0.338209490
     0.394461320  0.147712220  0.663532570
     0.547834790  0.492472340  0.106007610
     0.581503610  0.582496950  0.438356760
     0.819792460  0.699161100  0.251716910
     0.822768450  0.719059550  0.587020600
     0.648245240  0.739339900  0.107799590
     0.642078270  0.834194880  0.411219300
     0.883202950  0.948084180  0.281861570
     0.884104750  0.978839900  0.593751780
     0.978741430  0.838092200  0.183154540
     0.930289090  0.832071630  0.486296070
     0.720409540  0.913009030  0.191921700
     0.687056240  0.908784470  0.519549090
     0.769855280  0.625497020  0.360065400
     0.671531310  0.573308140  0.665199280
     0.513820880  0.684917630  0.334504850
     0.399239550  0.618315760  0.673730400
     0.560292890  0.337844370  0.700488420
     0.544001100  0.278014900  0.587416070
     0.832575230  0.783235790  0.699587080
     0.120807180  0.365441240  0.671783990
     0.158236250  0.650581690  0.621656620
     0.758230640  0.434490510  0.760730190
     0.524663640  0.570658680  0.765723950
     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
     0.613547960  0.232803190  0.563427060
     0.081339830  0.018317870  0.618348790
     0.770382420  0.860733460  0.695680790
     0.145910750  0.268024650  0.672674390
     0.106009070  0.618189160  0.654661470
     0.829134540  0.503069190  0.766613200
     0.551371610  0.557892380  0.805319800
     0.371652840  0.682739620  0.703323380

  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
   0.30421125  0.08982924  0.60948162
   0.09417061  0.39896727  0.14995449
   0.08716645  0.38342137  0.46284539
   0.34520987  0.37230927  0.22890768
   0.34078371  0.35148762  0.53743771
   0.12259671  0.63264826  0.38225213
   0.37335339  0.62571825  0.30694025
   0.31701062  0.59864759  0.61428921
   0.10725727  0.89748195  0.14686150
   0.08202856  0.87745348  0.46384213
   0.35336130  0.87321300  0.22877302
   0.33927856  0.84176614  0.53864126
   0.61853669  0.17465921  0.38700793
   0.86320753  0.10037213  0.30847937
   0.81189847  0.12266587  0.61693055
   0.59040719  0.37046958  0.14881655
   0.59376025  0.42614900  0.46126375
   0.84064290  0.34901756  0.22976538
   0.83151910  0.35393516  0.53617294
   0.62591539  0.68028504  0.38542393
   0.86960498  0.60608891  0.30535343
   0.81400906  0.65774391  0.65338975
   0.59771378  0.87099519  0.14787894
   0.58378044  0.92634121  0.46350422
   0.85074049  0.85176918  0.22671377
   0.83437372  0.85667444  0.54525500
   0.96411492  0.38880449  0.65055078
   0.54345322  0.21883678  0.65341696
   0.62516567  0.48387379  0.72215012
   0.06521323  0.01868061  0.10363163
   0.07512780  0.03219933  0.43876793
   0.29509942  0.24422057  0.26869397
   0.30713644  0.18974412  0.55316061
   0.14804312  0.27213985  0.10788082
   0.14981286  0.28003346  0.41526897
   0.41179944  0.49303998  0.26817139
   0.35369618  0.44284776  0.59561601
   0.45881119  0.31238669  0.18437130
   0.44207041  0.37839730  0.48094059
   0.21634445  0.43897062  0.19468630
   0.19141626  0.40608957  0.51466969
   0.26096899  0.07372106  0.35657972
   0.15075194  0.07551221  0.63686924
   0.00764254  0.14816202  0.33641178
   0.89566600  0.23214513  0.65783507
   0.04441761  0.52379919  0.10999484
   0.06452902  0.53055514  0.43155243
   0.30195230  0.74561976  0.26851751
   0.37383017  0.68869164  0.56016133
   0.15943129  0.76608116  0.10693936
   0.13767428  0.78175345  0.41241050
   0.41538383  0.99571129  0.26858507
   0.37201215  0.94387083  0.59185672
   0.47022891  0.81286657  0.18587890
   0.43347012  0.87370500  0.48392330
   0.22715011  0.93844633  0.19245696
   0.18054049  0.86784465  0.51991591
   0.27071282  0.58083380  0.35870720
   0.02235917  0.64577159  0.32727112
   0.93182294  0.54487232  0.67735987
   0.55160238  0.99127929  0.10480032
   0.56917970  0.08372651  0.44178686
   0.81106775  0.19838246  0.25677586
   0.78083015  0.20050473  0.55595689
   0.64412935  0.24029222  0.10856344
   0.65244655  0.32815929  0.41049812
   0.87271457  0.44835644  0.28384514
   0.91439518  0.43046033  0.58629231
   0.96875368  0.33279007  0.18618192
   0.94009310  0.32996350  0.48741229
   0.70990264  0.40877974  0.19483602
   0.69959986  0.43736825  0.51476327
   0.75243957  0.10097192  0.36011575
   0.66753879  0.09929714  0.65223168
   0.50189555  0.18942720  0.33820949
   0.39446132  0.14771222  0.66353257
   0.54783479  0.49247234  0.10600761
   0.58150361  0.58249695  0.43835676
   0.81979246  0.69916110  0.25171691
   0.82276845  0.71905955  0.58702060
   0.64824524  0.73933990  0.10779959
   0.64207827  0.83419488  0.41121930
   0.88320295  0.94808418  0.28186157
   0.88410475  0.97883990  0.59375178
   0.97874143  0.83809220  0.18315454
   0.93028909  0.83207163  0.48629607
   0.72040954  0.91300903  0.19192170
   0.68705624  0.90878447  0.51954909
   0.76985528  0.62549702  0.36006540
   0.67153131  0.57330814  0.66519928
   0.51382088  0.68491763  0.33450485
   0.39923955  0.61831576  0.67373040
   0.56029289  0.33784437  0.70048842
   0.54400110  0.27801490  0.58741607
   0.83257523  0.78323579  0.69958708
   0.12080718  0.36544124  0.67178399
   0.15823625  0.65058169  0.62165662
   0.75823064  0.43449051  0.76073019
   0.52466364  0.57065868  0.76572395
   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
   0.61354796  0.23280319  0.56342706
   0.08133983  0.01831787  0.61834879
   0.77038242  0.86073346  0.69568079
   0.14591075  0.26802465  0.67267439
   0.10600907  0.61818916  0.65466147
   0.82913454  0.50306919  0.76661320
   0.55137161  0.55789238  0.80531980
   0.37165284  0.68273962  0.70332338
 
 position of ions in cartesian coordinates  (Angst):
   1.18677437  1.28160999  9.04997222
   3.58065319  1.22215551  7.20236557
   2.96433177  0.87532486 14.27874036
   0.91762856  3.88766475  3.51308581
   0.84937778  3.73618052 10.84339369
   3.36383544  3.62790067  5.36277588
   3.32070552  3.42500785 12.59091869
   1.19462157  6.16472709  8.95528058
   3.63807491  6.09719886  7.19089796
   3.08905292  5.83341368 14.39137104
   1.04514916  8.74535132  3.44062423
   0.79931254  8.55018749 10.86674499
   3.44326558  8.50886690  5.35962111
   3.30603886  8.20243863 12.61911507
   6.02721944  1.70193523  9.06669794
   8.41137040  0.97805815  7.22695597
   7.91139850  1.19529549 14.45325151
   5.75311659  3.60997414  3.48642651
   5.78578988  4.15253222 10.80633953
   8.19149342  3.40093879  5.38286980
   8.10258820  3.44885746 12.56128806
   6.09911985  6.62891512  9.02958850
   8.47370920  5.90592429  7.15372244
   7.93196476  6.40926714 15.30740598
   5.82431434  8.48725585  3.46446049
   5.68854342  9.02656518 10.85882854
   8.28988757  8.29991146  5.31137766
   8.13040453  8.34770988 12.77405966
   9.39464430  3.78863537 15.24089550
   5.29558208  2.13241561 15.30804345
   6.09181434  4.71502105 16.91830192
   0.63545858  0.18202984  2.42784867
   0.73206932  0.31376058 10.27931466
   2.87554318  2.37976338  6.29487635
   2.99283576  1.84892742 12.95926976
   1.44257954  2.65181778  2.52739733
   1.45982445  2.72873564  9.72878854
   4.01270552  4.80433934  6.28263351
   3.44652876  4.31525028 13.95390129
   4.47080305  3.04399587  4.31939182
   4.30767554  3.68722438 11.26732224
   2.10812955  4.27747019  4.56104834
   1.86522129  3.95706672 12.05751680
   2.54296535  0.71836160  8.35383557
   1.46897514  0.73581514 14.92036876
   0.07447136  1.44373813  7.88134753
   8.72765612  2.26209643 15.41154951
   0.43281941  5.10406692  2.57692391
   0.62879142  5.16989906 10.11027223
   2.94231984  7.26555754  6.29074230
   3.64272080  6.71083172 13.12328039
   1.55354951  7.46493997  2.50534111
   1.34154224  7.61765578  9.66182122
   4.04763296  9.70252944  6.29232507
   3.62500543  9.19737941 13.86582984
   4.58206097  7.92083198  4.35471139
   4.22387156  8.51366111 11.33720022
   2.21342336  9.14452134  4.50882007
   1.75924431  8.45655598 12.18042357
   2.63791235  5.65983041  8.40367750
   0.21787491  6.29260502  7.66720307
   9.07998091  5.30941025 15.86897028
   5.37499010  9.65934261  2.45522836
   5.54626913  0.81585791 10.35004118
   7.90330370  1.93310217  6.01566268
   7.60865885  1.95378225 13.02478011
   6.27660251  2.34148429  2.54338953
   6.35764797  3.19768913  9.61701860
   8.50401004  4.36892863  6.64983311
   8.91015924  4.19454320 13.73546863
   9.43984586  3.24281293  4.36181044
   9.16056800  3.21526993 11.41893916
   6.91751849  3.98328060  4.56455593
   6.81712491  4.26185619 12.05970917
   7.33201195  0.98390270  8.43667655
   6.50471158  0.96758311 15.28027508
   4.89063085  1.84583925  7.92346370
   3.84375733  1.43935514 15.54502872
   5.33827750  4.79880807  2.48351236
   5.66635726  5.67603668 10.26968190
   7.98832006  6.81284949  5.89714322
   8.01731906  7.00674635 13.75253077
   6.31670906  7.20436457  2.52549430
   6.25661613  8.12866185  9.63391417
   8.60621217  9.23843564  6.60336267
   8.61499960  9.53812921 13.91022670
   9.53716969  8.16663859  4.29088595
   9.06503459  8.10797223 11.39278871
   7.01990109  8.89665215  4.49628017
   6.69489586  8.85548669 12.17182982
   7.50171620  6.09504312  8.43549697
   6.54361597  5.58649797 15.58407587
   5.00683508  6.67405656  7.83667258
   3.89031793  6.02506663 15.78394022
   5.45967321  3.29206365 16.41081855
   5.30092080  2.70906615 13.76179571
   8.11287947  7.63210017 16.38970224
   1.17718382  3.56097638 15.73834035
   1.54190466  6.33947617 14.56397236
   7.38844199  4.23381457 17.82214346
   5.11249040  5.56068079 17.93913567
   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
   5.97860766  2.26850878 13.19978887
   0.79260133  0.17849519 14.48647758
   7.50685282  8.38726227 16.29818693
   1.42180104  2.61171796 15.75920035
   1.03298630  6.02383300 15.33719943
   8.07935228  4.90206717 17.95996873
   5.37274141  5.43628188 18.86677457
   3.62150420  6.65283333 16.47723508
 


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


 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   426153. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12087. 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         1357 (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) : 0.4236736E+04  (-0.2386332E+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  =     46160.12672363
  -Hartree energ DENC   =    -76265.55638712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.93468671
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01350890
  eigenvalues    EBANDS =     -1930.84289224
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4236.73555630 eV

  energy without entropy =     4236.72204739  energy(sigma->0) =     4236.73105333


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




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



 eigenvalue-minimisations  :  3366
 total energy-change (2. order) :-0.4664489E+04  (-0.4564540E+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  =     46160.12672363
  -Hartree energ DENC   =    -76265.55638712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.93468671
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01002891
  eigenvalues    EBANDS =     -6595.32876496
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -427.75379643 eV

  energy without entropy =     -427.76382533  energy(sigma->0) =     -427.75713940


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5151781E+03  (-0.5130122E+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  =     46160.12672363
  -Hartree energ DENC   =    -76265.55638712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.93468671
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.18731800
  eigenvalues    EBANDS =     -7110.68411500
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -942.93185737 eV

  energy without entropy =     -943.11917537  energy(sigma->0) =     -942.99429670


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.1229939E+02  (-0.1225417E+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  =     46160.12672363
  -Hartree energ DENC   =    -76265.55638712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.93468671
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.19109923
  eigenvalues    EBANDS =     -7122.98728418
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.23124533 eV

  energy without entropy =     -955.42234456  energy(sigma->0) =     -955.29494507


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.4042615E+00  (-0.4037283E+00)
 number of electron     560.0000422 magnetization 
 augmentation part       51.8782689 magnetization 

 Broyden mixing:
  rms(total) = 0.81257E+01    rms(broyden)= 0.81201E+01
  rms(prec ) = 0.84382E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46160.12672363
  -Hartree energ DENC   =    -76265.55638712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.93468671
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.19092534
  eigenvalues    EBANDS =     -7123.39137183
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.63550686 eV

  energy without entropy =     -955.82643220  energy(sigma->0) =     -955.69914864


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




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



 eigenvalue-minimisations  :  3048
 total energy-change (2. order) : 0.1080071E+03  (-0.4714757E+02)
 number of electron     560.0000352 magnetization 
 augmentation part       42.2385478 magnetization 

 Broyden mixing:
  rms(total) = 0.37622E+01    rms(broyden)= 0.37599E+01
  rms(prec ) = 0.37957E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1342
  1.1342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46160.12672363
  -Hartree energ DENC   =    -77588.98153136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.78766370
  PAW double counting   =     45911.92429909   -45515.29068781
  entropy T*S    EENTRO =         0.06535778
  eigenvalues    EBANDS =     -5751.97736176
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.62836574 eV

  energy without entropy =     -847.69372352  energy(sigma->0) =     -847.65015166


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




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



 eigenvalue-minimisations  :  3516
 total energy-change (2. order) : 0.5575383E+00  (-0.1464451E+01)
 number of electron     560.0000350 magnetization 
 augmentation part       41.5576539 magnetization 

 Broyden mixing:
  rms(total) = 0.14751E+01    rms(broyden)= 0.14748E+01
  rms(prec ) = 0.15054E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2834
  1.2834  1.2834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46160.12672363
  -Hartree energ DENC   =    -77808.50709333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1810.93753283
  PAW double counting   =     65548.26782990   -65151.31451932
  entropy T*S    EENTRO =         0.10830253
  eigenvalues    EBANDS =     -5543.40677469
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.07082745 eV

  energy without entropy =     -847.17912998  energy(sigma->0) =     -847.10692829


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




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



 eigenvalue-minimisations  :  3246
 total energy-change (2. order) : 0.3427527E+00  (-0.1745367E+00)
 number of electron     560.0000354 magnetization 
 augmentation part       41.7719007 magnetization 

 Broyden mixing:
  rms(total) = 0.60791E+00    rms(broyden)= 0.60782E+00
  rms(prec ) = 0.62663E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5002
  1.0707  1.0707  2.3592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46160.12672363
  -Hartree energ DENC   =    -77923.71390663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1814.97690436
  PAW double counting   =     75842.92781986   -75446.00845120
  entropy T*S    EENTRO =         0.04996089
  eigenvalues    EBANDS =     -5431.80429662
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.72807471 eV

  energy without entropy =     -846.77803560  energy(sigma->0) =     -846.74472834


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




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



 eigenvalue-minimisations  :  3228
 total energy-change (2. order) : 0.8244248E-01  (-0.6988849E-01)
 number of electron     560.0000354 magnetization 
 augmentation part       41.7027387 magnetization 

 Broyden mixing:
  rms(total) = 0.15556E+00    rms(broyden)= 0.15522E+00
  rms(prec ) = 0.17130E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3763
  2.4561  1.1203  1.1203  0.8085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46160.12672363
  -Hartree energ DENC   =    -78044.14067181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.22111900
  PAW double counting   =     83032.11753949   -82635.75374402
  entropy T*S    EENTRO =         0.06482728
  eigenvalues    EBANDS =     -5315.99859680
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.64563223 eV

  energy without entropy =     -846.71045951  energy(sigma->0) =     -846.66724133


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




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



 eigenvalue-minimisations  :  3534
 total energy-change (2. order) : 0.1484991E-01  (-0.1657465E-01)
 number of electron     560.0000354 magnetization 
 augmentation part       41.6717736 magnetization 

 Broyden mixing:
  rms(total) = 0.12455E+00    rms(broyden)= 0.12396E+00
  rms(prec ) = 0.14091E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2453
  2.4976  1.2777  1.0635  0.8296  0.5578

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46160.12672363
  -Hartree energ DENC   =    -78068.54310953
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.06776101
  PAW double counting   =     83244.92109753   -82848.56720064
  entropy T*S    EENTRO =         0.08389926
  eigenvalues    EBANDS =     -5292.43712458
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.63078233 eV

  energy without entropy =     -846.71468159  energy(sigma->0) =     -846.65874875


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




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



 eigenvalue-minimisations  :  3471
 total energy-change (2. order) : 0.3549106E-01  (-0.5363476E-02)
 number of electron     560.0000354 magnetization 
 augmentation part       41.6638938 magnetization 

 Broyden mixing:
  rms(total) = 0.79943E-01    rms(broyden)= 0.79556E-01
  rms(prec ) = 0.99383E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2721
  2.4768  1.7740  0.9852  0.9852  0.9503  0.4611

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46160.12672363
  -Hartree energ DENC   =    -78083.17552338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.32151695
  PAW double counting   =     83145.50694249   -82749.11286571
  entropy T*S    EENTRO =         0.12597866
  eigenvalues    EBANDS =     -5278.10523490
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.59529126 eV

  energy without entropy =     -846.72126992  energy(sigma->0) =     -846.63728415


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




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



 eigenvalue-minimisations  :  4128
 total energy-change (2. order) :-0.3701211E-02  (-0.1932185E-01)
 number of electron     560.0000351 magnetization 
 augmentation part       41.6701860 magnetization 

 Broyden mixing:
  rms(total) = 0.13160E+00    rms(broyden)= 0.13087E+00
  rms(prec ) = 0.15808E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1232
  2.5465  1.3985  1.0820  1.0820  1.0631  0.4362  0.2540

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46160.12672363
  -Hartree energ DENC   =    -78093.45303249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.43209318
  PAW double counting   =     82851.69657468   -82455.23630567
  entropy T*S    EENTRO =         0.13273831
  eigenvalues    EBANDS =     -5268.01495512
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.59899247 eV

  energy without entropy =     -846.73173078  energy(sigma->0) =     -846.64323858


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




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



 eigenvalue-minimisations  :  3570
 total energy-change (2. order) : 0.2180467E-01  (-0.1217208E-01)
 number of electron     560.0000353 magnetization 
 augmentation part       41.6704734 magnetization 

 Broyden mixing:
  rms(total) = 0.50084E-01    rms(broyden)= 0.48861E-01
  rms(prec ) = 0.65191E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0894
  2.5550  1.5462  1.0850  1.0850  1.0498  0.6815  0.4651  0.2477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46160.12672363
  -Hartree energ DENC   =    -78101.96571046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.51293437
  PAW double counting   =     82903.28657610   -82506.81462476
  entropy T*S    EENTRO =         0.13717775
  eigenvalues    EBANDS =     -5259.57743542
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.57718780 eV

  energy without entropy =     -846.71436555  energy(sigma->0) =     -846.62291371


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) : 0.4051997E-02  (-0.2366560E-02)
 number of electron     560.0000353 magnetization 
 augmentation part       41.6675107 magnetization 

 Broyden mixing:
  rms(total) = 0.29566E-01    rms(broyden)= 0.29482E-01
  rms(prec ) = 0.40299E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1004
  2.5604  2.0202  1.0647  1.0647  1.0150  0.7480  0.7480  0.4461  0.2364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46160.12672363
  -Hartree energ DENC   =    -78110.89490815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.60425135
  PAW double counting   =     82786.45983306   -82389.96344010
  entropy T*S    EENTRO =         0.14031562
  eigenvalues    EBANDS =     -5250.76308221
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.57313580 eV

  energy without entropy =     -846.71345142  energy(sigma->0) =     -846.61990768


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




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



 eigenvalue-minimisations  :  3138
 total energy-change (2. order) : 0.1917004E-02  (-0.1258020E-02)
 number of electron     560.0000352 magnetization 
 augmentation part       41.6668799 magnetization 

 Broyden mixing:
  rms(total) = 0.30372E-01    rms(broyden)= 0.30188E-01
  rms(prec ) = 0.42323E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1362
  2.5815  2.5815  1.0198  1.0198  1.0606  1.0606  0.7128  0.6318  0.4516  0.2422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46160.12672363
  -Hartree energ DENC   =    -78124.33072375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.69271328
  PAW double counting   =     82609.63000806   -82213.09078446
  entropy T*S    EENTRO =         0.14397388
  eigenvalues    EBANDS =     -5237.46030043
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.57121880 eV

  energy without entropy =     -846.71519268  energy(sigma->0) =     -846.61921009


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




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



 eigenvalue-minimisations  :  3012
 total energy-change (2. order) : 0.2074287E-03  (-0.6057230E-03)
 number of electron     560.0000352 magnetization 
 augmentation part       41.6652544 magnetization 

 Broyden mixing:
  rms(total) = 0.32870E-01    rms(broyden)= 0.32842E-01
  rms(prec ) = 0.43731E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1503
  2.5791  2.5156  1.3353  1.3353  1.0347  1.0347  0.7535  0.6791  0.6791  0.4665
  0.2407

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46160.12672363
  -Hartree energ DENC   =    -78137.42256817
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.76084333
  PAW double counting   =     82473.26120363   -82076.68735964
  entropy T*S    EENTRO =         0.14617074
  eigenvalues    EBANDS =     -5224.47319589
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.57101137 eV

  energy without entropy =     -846.71718211  energy(sigma->0) =     -846.61973495


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




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



 eigenvalue-minimisations  :  3444
 total energy-change (2. order) :-0.2439808E-03  (-0.5739958E-03)
 number of electron     560.0000353 magnetization 
 augmentation part       41.6659492 magnetization 

 Broyden mixing:
  rms(total) = 0.14130E-01    rms(broyden)= 0.13830E-01
  rms(prec ) = 0.19003E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1446
  2.7479  2.5262  1.3799  1.3799  1.0569  1.0569  0.8640  0.8640  0.5792  0.5792
  0.4608  0.2407

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46160.12672363
  -Hartree energ DENC   =    -78145.41772304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.77715034
  PAW double counting   =     82498.24592970   -82101.66636415
  entropy T*S    EENTRO =         0.14677834
  eigenvalues    EBANDS =     -5216.50092116
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.57125535 eV

  energy without entropy =     -846.71803369  energy(sigma->0) =     -846.62018146


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) :-0.1669790E-02  (-0.2733563E-03)
 number of electron     560.0000352 magnetization 
 augmentation part       41.6658399 magnetization 

 Broyden mixing:
  rms(total) = 0.10449E-01    rms(broyden)= 0.10400E-01
  rms(prec ) = 0.15292E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1385
  2.9784  2.4957  1.3414  1.3414  1.1498  1.1498  0.8887  0.8887  0.7915  0.5440
  0.5440  0.4465  0.2407

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46160.12672363
  -Hartree energ DENC   =    -78151.25495762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.80351818
  PAW double counting   =     82494.95484575   -82098.37143817
  entropy T*S    EENTRO =         0.14859314
  eigenvalues    EBANDS =     -5210.69738104
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.57292514 eV

  energy without entropy =     -846.72151828  energy(sigma->0) =     -846.62245619


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




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



 eigenvalue-minimisations  :  3075
 total energy-change (2. order) :-0.2586108E-02  (-0.1272624E-03)
 number of electron     560.0000353 magnetization 
 augmentation part       41.6657438 magnetization 

 Broyden mixing:
  rms(total) = 0.70480E-02    rms(broyden)= 0.69970E-02
  rms(prec ) = 0.99157E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2009
  3.4472  2.5786  1.5597  1.5597  1.1715  1.1715  1.0088  1.0088  0.7808  0.7808
  0.5292  0.5292  0.4463  0.2407

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46160.12672363
  -Hartree energ DENC   =    -78157.95123226
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.82612711
  PAW double counting   =     82508.64692408   -82112.06079227
  entropy T*S    EENTRO =         0.14913792
  eigenvalues    EBANDS =     -5204.02957045
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.57551125 eV

  energy without entropy =     -846.72464917  energy(sigma->0) =     -846.62522389


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) :-0.3516283E-02  (-0.1029977E-03)
 number of electron     560.0000352 magnetization 
 augmentation part       41.6652648 magnetization 

 Broyden mixing:
  rms(total) = 0.82751E-02    rms(broyden)= 0.82345E-02
  rms(prec ) = 0.11456E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2448
  4.0785  2.5973  2.1610  1.1672  1.1672  1.1873  1.1111  1.1111  0.8139  0.8139
  0.7376  0.2407  0.5238  0.5238  0.4376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46160.12672363
  -Hartree energ DENC   =    -78164.83560769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.84429261
  PAW double counting   =     82516.50760679   -82119.92110943
  entropy T*S    EENTRO =         0.15003959
  eigenvalues    EBANDS =     -5197.16814403
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.57902753 eV

  energy without entropy =     -846.72906712  energy(sigma->0) =     -846.62904073


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




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



 eigenvalue-minimisations  :  3093
 total energy-change (2. order) :-0.1845240E-02  (-0.1009189E-03)
 number of electron     560.0000352 magnetization 
 augmentation part       41.6651797 magnetization 

 Broyden mixing:
  rms(total) = 0.38542E-02    rms(broyden)= 0.37721E-02
  rms(prec ) = 0.47602E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2764
  4.8780  2.6102  2.2240  1.2381  1.2381  1.2264  1.1393  1.1393  0.8178  0.8178
  0.8546  0.2407  0.5437  0.5437  0.4854  0.4250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46160.12672363
  -Hartree energ DENC   =    -78167.98790376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.84709625
  PAW double counting   =     82536.81781845   -82140.23413070
  entropy T*S    EENTRO =         0.14992086
  eigenvalues    EBANDS =     -5194.01756851
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.58087277 eV

  energy without entropy =     -846.73079363  energy(sigma->0) =     -846.63084639


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




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



 eigenvalue-minimisations  :  3093
 total energy-change (2. order) :-0.1133364E-02  (-0.2200447E-04)
 number of electron     560.0000353 magnetization 
 augmentation part       41.6651218 magnetization 

 Broyden mixing:
  rms(total) = 0.30808E-02    rms(broyden)= 0.30736E-02
  rms(prec ) = 0.36971E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2808
  5.3149  2.6413  2.2253  1.3938  1.3938  1.0668  1.0668  1.1139  0.8288  0.8288
  0.9083  0.6515  0.6515  0.2407  0.5044  0.5044  0.4385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46160.12672363
  -Hartree energ DENC   =    -78170.09451002
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.85179962
  PAW double counting   =     82541.57288267   -82144.99033818
  entropy T*S    EENTRO =         0.15008586
  eigenvalues    EBANDS =     -5191.91582072
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.58200614 eV

  energy without entropy =     -846.73209200  energy(sigma->0) =     -846.63203476


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




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



 eigenvalue-minimisations  :  2940
 total energy-change (2. order) :-0.5889683E-03  (-0.7701393E-05)
 number of electron     560.0000352 magnetization 
 augmentation part       41.6650073 magnetization 

 Broyden mixing:
  rms(total) = 0.15093E-02    rms(broyden)= 0.14971E-02
  rms(prec ) = 0.20113E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3328
  6.0162  2.7339  2.3852  1.4683  1.2756  1.2756  1.0990  1.0990  1.0105  1.0105
  0.8524  0.8524  0.2407  0.6082  0.6082  0.5090  0.5090  0.4376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46160.12672363
  -Hartree energ DENC   =    -78170.90241465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.85193025
  PAW double counting   =     82544.67937011   -82148.09798445
  entropy T*S    EENTRO =         0.15018219
  eigenvalues    EBANDS =     -5191.10757318
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.58259511 eV

  energy without entropy =     -846.73277730  energy(sigma->0) =     -846.63265584


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




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



 eigenvalue-minimisations  :  2346
 total energy-change (2. order) :-0.5268846E-03  (-0.3290811E-05)
 number of electron     560.0000352 magnetization 
 augmentation part       41.6649711 magnetization 

 Broyden mixing:
  rms(total) = 0.12091E-02    rms(broyden)= 0.12068E-02
  rms(prec ) = 0.15310E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3945
  6.8596  2.9491  2.5661  1.6254  1.6254  1.0649  1.0649  1.2305  1.0919  0.9339
  0.9339  0.8052  0.8052  0.2407  0.6212  0.6212  0.5099  0.5099  0.4374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46160.12672363
  -Hartree energ DENC   =    -78171.55411728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.85129189
  PAW double counting   =     82549.67017328   -82153.08998655
  entropy T*S    EENTRO =         0.15000610
  eigenvalues    EBANDS =     -5190.45438405
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.58312199 eV

  energy without entropy =     -846.73312809  energy(sigma->0) =     -846.63312402


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




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



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.2740663E-03  (-0.2468015E-05)
 number of electron     560.0000352 magnetization 
 augmentation part       41.6650374 magnetization 

 Broyden mixing:
  rms(total) = 0.98336E-03    rms(broyden)= 0.97402E-03
  rms(prec ) = 0.12684E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4092
  7.1198  3.0569  2.5140  1.8689  1.3726  1.3726  1.1655  1.1655  1.1412  1.0126
  1.0126  0.8191  0.8191  0.7346  0.7346  0.2407  0.5624  0.5172  0.5172  0.4369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46160.12672363
  -Hartree energ DENC   =    -78171.88500847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.85071211
  PAW double counting   =     82551.15223500   -82154.57233172
  entropy T*S    EENTRO =         0.14991489
  eigenvalues    EBANDS =     -5190.12281249
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.58339606 eV

  energy without entropy =     -846.73331095  energy(sigma->0) =     -846.63336769


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




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



 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.9985050E-04  (-0.1065669E-05)
 number of electron     560.0000352 magnetization 
 augmentation part       41.6649778 magnetization 

 Broyden mixing:
  rms(total) = 0.53533E-03    rms(broyden)= 0.53457E-03
  rms(prec ) = 0.66874E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4406
  7.2779  3.0238  2.6336  2.0692  2.0692  1.2585  1.2585  1.1056  1.1056  1.1157
  1.1157  0.8093  0.8093  0.8251  0.8251  0.2407  0.6534  0.5894  0.5151  0.5151
  0.4370

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46160.12672363
  -Hartree energ DENC   =    -78171.96822924
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.85102749
  PAW double counting   =     82549.70099878   -82153.12112685
  entropy T*S    EENTRO =         0.14991529
  eigenvalues    EBANDS =     -5190.03997599
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.58349591 eV

  energy without entropy =     -846.73341119  energy(sigma->0) =     -846.63346767


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




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



 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.6950654E-04  (-0.5114520E-06)
 number of electron     560.0000352 magnetization 
 augmentation part       41.6650135 magnetization 

 Broyden mixing:
  rms(total) = 0.30445E-03    rms(broyden)= 0.30210E-03
  rms(prec ) = 0.36664E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4772
  7.8129  3.6106  2.5091  2.5091  1.5721  1.5721  1.1011  1.1011  1.1262  1.1262
  1.1218  0.8153  0.8153  0.9948  0.8717  0.8717  0.2407  0.6739  0.5846  0.5151
  0.5151  0.4370

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46160.12672363
  -Hartree energ DENC   =    -78171.98308319
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.85088107
  PAW double counting   =     82548.56527095   -82151.98508333
  entropy T*S    EENTRO =         0.14987180
  eigenvalues    EBANDS =     -5190.02531734
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.58356541 eV

  energy without entropy =     -846.73343721  energy(sigma->0) =     -846.63352268


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




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



 eigenvalue-minimisations  :  1977
 total energy-change (2. order) :-0.2752571E-04  (-0.2767882E-06)
 number of electron     560.0000352 magnetization 
 augmentation part       41.6650045 magnetization 

 Broyden mixing:
  rms(total) = 0.23977E-03    rms(broyden)= 0.23824E-03
  rms(prec ) = 0.29588E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4812
  7.9038  3.8052  2.5761  2.5761  1.5596  1.5596  1.2952  1.2952  1.0942  1.0942
  1.1043  1.1043  0.8164  0.8164  0.8745  0.8745  0.2407  0.7155  0.7155  0.5802
  0.5152  0.5152  0.4370

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46160.12672363
  -Hartree energ DENC   =    -78172.00080465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.85083799
  PAW double counting   =     82548.00552019   -82151.42531171
  entropy T*S    EENTRO =         0.14981259
  eigenvalues    EBANDS =     -5190.00754198
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.58359294 eV

  energy without entropy =     -846.73340553  energy(sigma->0) =     -846.63353047


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




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



 eigenvalue-minimisations  :  2004
 total energy-change (2. order) :-0.7325682E-05  (-0.2198890E-06)
 number of electron     560.0000352 magnetization 
 augmentation part       41.6650045 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46160.12672363
  -Hartree energ DENC   =    -78171.99182675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.85094078
  PAW double counting   =     82547.85893502   -82151.27864565
  entropy T*S    EENTRO =         0.14978325
  eigenvalues    EBANDS =     -5190.01668155
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.58360026 eV

  energy without entropy =     -846.73338352  energy(sigma->0) =     -846.63352802


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




 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 -90.0973       2 -90.1106       3 -90.1441       4 -89.9212       5 -89.9699
       6 -90.1058       7 -90.2703       8 -90.0454       9 -90.0648      10 -89.6114
      11 -89.9206      12 -90.2318      13 -90.1034      14 -90.0032      15 -90.2167
      16 -90.0720      17 -90.9506      18 -89.9250      19 -90.1775      20 -90.0751
      21 -90.2396      22 -90.0113      23 -89.9985      24 -90.5205      25 -89.9259
      26 -90.3360      27 -90.0861      28 -91.0678      29 -90.6195      30 -90.3890
      31 -90.1174      32 -75.4753      33 -76.0974      34 -75.9858      35 -76.0332
      36 -76.4697      37 -75.9437      38 -75.9803      39 -75.6614      40 -75.9871
      41 -76.1120      42 -76.0084      43 -75.7383      44 -75.9724      45 -76.2529
      46 -75.9477      47 -76.4828      48 -75.4575      49 -75.9358      50 -75.9402
      51 -75.8114      52 -76.4564      53 -76.0582      54 -75.9975      55 -76.1178
      56 -75.9945      57 -76.0887      58 -76.0044      59 -76.1565      60 -75.9396
      61 -75.9113      62 -76.3120      63 -75.4640      64 -76.2572      65 -75.9486
      66 -76.6956      67 -76.5028      68 -76.1972      69 -75.9498      70 -76.3625
      71 -76.0076      72 -76.1853      73 -76.0009      74 -76.3345      75 -76.0129
      76 -76.4867      77 -76.0617      78 -76.1814      79 -75.4620      80 -75.8736
      81 -75.9295      82 -76.3616      83 -76.5075      84 -75.9890      85 -75.9784
      86 -76.7294      87 -76.0173      88 -76.3369      89 -76.0133      90 -76.2402
      91 -75.9489      92 -76.0035      93 -75.9607      94 -75.7865      95 -76.2334
      96 -76.1854      97 -76.1252      98 -76.1309      99 -75.7460     100 -75.8036
     101 -75.9536     102 -38.9552     103 -40.7009     104 -38.9682     105 -40.6796
     106 -38.9375     107 -40.7283     108 -38.9557     109 -40.7340     110 -40.1783
     111 -40.2312     112 -40.3866     113 -39.9905     114 -39.7767     115 -40.1339
     116 -40.2790     117 -40.0156
 
 
 
 E-fermi :  -2.3055     XC(G=0):  -6.1311     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1888      2.00000
      2     -21.6811      2.00000
      3     -21.6122      2.00000
      4     -21.5196      2.00000
      5     -21.4888      2.00000
      6     -21.3782      2.00000
      7     -21.3708      2.00000
      8     -21.3466      2.00000
      9     -21.3156      2.00000
     10     -21.2771      2.00000
     11     -21.2681      2.00000
     12     -21.2508      2.00000
     13     -21.1753      2.00000
     14     -21.1094      2.00000
     15     -21.0048      2.00000
     16     -20.9625      2.00000
     17     -20.9183      2.00000
     18     -20.9049      2.00000
     19     -20.8137      2.00000
     20     -20.8018      2.00000
     21     -20.7706      2.00000
     22     -20.7642      2.00000
     23     -20.7493      2.00000
     24     -20.6864      2.00000
     25     -20.5786      2.00000
     26     -20.5119      2.00000
     27     -20.4406      2.00000
     28     -20.4031      2.00000
     29     -20.3366      2.00000
     30     -20.3207      2.00000
     31     -20.3090      2.00000
     32     -20.2761      2.00000
     33     -20.2367      2.00000
     34     -20.1770      2.00000
     35     -20.1533      2.00000
     36     -20.1168      2.00000
     37     -20.0859      2.00000
     38     -20.0793      2.00000
     39     -20.0535      2.00000
     40     -20.0186      2.00000
     41     -19.9964      2.00000
     42     -19.9307      2.00000
     43     -19.9208      2.00000
     44     -19.9106      2.00000
     45     -19.8719      2.00000
     46     -19.8485      2.00000
     47     -19.8233      2.00000
     48     -19.7994      2.00000
     49     -19.7946      2.00000
     50     -19.7421      2.00000
     51     -19.7315      2.00000
     52     -19.7255      2.00000
     53     -19.7033      2.00000
     54     -19.6859      2.00000
     55     -19.6675      2.00000
     56     -19.6641      2.00000
     57     -19.6547      2.00000
     58     -19.6452      2.00000
     59     -19.6368      2.00000
     60     -19.6363      2.00000
     61     -19.6276      2.00000
     62     -19.6187      2.00000
     63     -19.6151      2.00000
     64     -19.5967      2.00000
     65     -19.5820      2.00000
     66     -19.5680      2.00000
     67     -19.5540      2.00000
     68     -19.5479      2.00000
     69     -19.5453      2.00000
     70     -19.4140      2.00000
     71     -11.5283      2.00000
     72     -11.0935      2.00000
     73     -11.0018      2.00000
     74     -10.7628      2.00000
     75     -10.7439      2.00000
     76     -10.7113      2.00000
     77     -10.6933      2.00000
     78     -10.6522      2.00000
     79     -10.6221      2.00000
     80     -10.4787      2.00000
     81     -10.3212      2.00000
     82      -9.9667      2.00000
     83      -9.9514      2.00000
     84      -9.8764      2.00000
     85      -9.7731      2.00000
     86      -9.7592      2.00000
     87      -9.7432      2.00000
     88      -9.6831      2.00000
     89      -9.6689      2.00000
     90      -9.5701      2.00000
     91      -9.5572      2.00000
     92      -9.2353      2.00000
     93      -9.0001      2.00000
     94      -8.8994      2.00000
     95      -8.8604      2.00000
     96      -8.7962      2.00000
     97      -8.7393      2.00000
     98      -8.7194      2.00000
     99      -8.6125      2.00000
    100      -8.5683      2.00000
    101      -8.5369      2.00000
    102      -8.4999      2.00000
    103      -8.4092      2.00000
    104      -8.3452      2.00000
    105      -8.2879      2.00000
    106      -8.2250      2.00000
    107      -8.1558      2.00000
    108      -8.1172      2.00000
    109      -8.0285      2.00000
    110      -8.0180      2.00000
    111      -8.0086      2.00000
    112      -7.9875      2.00000
    113      -7.8991      2.00000
    114      -7.8796      2.00000
    115      -7.8696      2.00000
    116      -7.8309      2.00000
    117      -7.8155      2.00000
    118      -7.7998      2.00000
    119      -7.7463      2.00000
    120      -7.7163      2.00000
    121      -7.6930      2.00000
    122      -7.6450      2.00000
    123      -7.6378      2.00000
    124      -7.6023      2.00000
    125      -7.5548      2.00000
    126      -7.5289      2.00000
    127      -7.5086      2.00000
    128      -7.4751      2.00000
    129      -7.4647      2.00000
    130      -7.4257      2.00000
    131      -7.3983      2.00000
    132      -7.3926      2.00000
    133      -7.3393      2.00000
    134      -7.3296      2.00000
    135      -7.3276      2.00000
    136      -7.2329      2.00000
    137      -7.1868      2.00000
    138      -7.1633      2.00000
    139      -6.9401      2.00000
    140      -6.8497      2.00000
    141      -6.7115      2.00000
    142      -6.3410      2.00000
    143      -6.0540      2.00000
    144      -5.8109      2.00000
    145      -5.7392      2.00000
    146      -5.6616      2.00000
    147      -5.6594      2.00000
    148      -5.5816      2.00000
    149      -5.4983      2.00000
    150      -5.4630      2.00000
    151      -5.4199      2.00000
    152      -5.4036      2.00000
    153      -5.3803      2.00000
    154      -5.3462      2.00000
    155      -5.3307      2.00000
    156      -5.2866      2.00000
    157      -5.2679      2.00000
    158      -5.2658      2.00000
    159      -5.2414      2.00000
    160      -5.2118      2.00000
    161      -5.1837      2.00000
    162      -5.1495      2.00000
    163      -5.1337      2.00000
    164      -5.1214      2.00000
    165      -5.1052      2.00000
    166      -5.0855      2.00000
    167      -5.0288      2.00000
    168      -4.9891      2.00000
    169      -4.9557      2.00000
    170      -4.9253      2.00000
    171      -4.9047      2.00000
    172      -4.8832      2.00000
    173      -4.8773      2.00000
    174      -4.8324      2.00000
    175      -4.8224      2.00000
    176      -4.8045      2.00000
    177      -4.7815      2.00000
    178      -4.7527      2.00000
    179      -4.7070      2.00000
    180      -4.6932      2.00000
    181      -4.6666      2.00000
    182      -4.6412      2.00000
    183      -4.6328      2.00000
    184      -4.6194      2.00000
    185      -4.5799      2.00000
    186      -4.5575      2.00000
    187      -4.5445      2.00000
    188      -4.5346      2.00000
    189      -4.5286      2.00000
    190      -4.5120      2.00000
    191      -4.4925      2.00000
    192      -4.4370      2.00000
    193      -4.4284      2.00000
    194      -4.4076      2.00000
    195      -4.3958      2.00000
    196      -4.3915      2.00000
    197      -4.3413      2.00000
    198      -4.3340      2.00000
    199      -4.3250      2.00000
    200      -4.2756      2.00000
    201      -4.2437      2.00000
    202      -4.2014      2.00000
    203      -4.1767      2.00000
    204      -4.1561      2.00000
    205      -4.1406      2.00000
    206      -4.1220      2.00000
    207      -4.1053      2.00000
    208      -4.0747      2.00000
    209      -4.0586      2.00000
    210      -4.0388      2.00000
    211      -4.0298      2.00000
    212      -4.0107      2.00000
    213      -3.9711      2.00000
    214      -3.9006      2.00000
    215      -3.8782      2.00000
    216      -3.8621      2.00000
    217      -3.8365      2.00000
    218      -3.8063      2.00000
    219      -3.7792      2.00000
    220      -3.7693      2.00000
    221      -3.7580      2.00000
    222      -3.7263      2.00000
    223      -3.7098      2.00000
    224      -3.6851      2.00000
    225      -3.6554      2.00000
    226      -3.6215      2.00000
    227      -3.6097      2.00000
    228      -3.5884      2.00000
    229      -3.5843      2.00000
    230      -3.5697      2.00000
    231      -3.5582      2.00000
    232      -3.5487      2.00000
    233      -3.5369      2.00000
    234      -3.4807      2.00000
    235      -3.4714      2.00000
    236      -3.4208      2.00000
    237      -3.4060      2.00000
    238      -3.4016      2.00000
    239      -3.3767      2.00000
    240      -3.3650      2.00000
    241      -3.3579      2.00000
    242      -3.3101      2.00000
    243      -3.2933      2.00000
    244      -3.2739      2.00000
    245      -3.2411      2.00000
    246      -3.2041      2.00000
    247      -3.1834      2.00000
    248      -3.1651      2.00000
    249      -3.1513      2.00000
    250      -3.1476      2.00000
    251      -3.1197      2.00000
    252      -3.1006      2.00000
    253      -3.0786      2.00000
    254      -3.0487      2.00000
    255      -3.0220      2.00000
    256      -3.0005      2.00001
    257      -2.9938      2.00001
    258      -2.9609      2.00004
    259      -2.9576      2.00004
    260      -2.9375      2.00007
    261      -2.9308      2.00009
    262      -2.8943      2.00025
    263      -2.8808      2.00037
    264      -2.8542      2.00073
    265      -2.8487      2.00084
    266      -2.8008      2.00257
    267      -2.7544      2.00672
    268      -2.7405      2.00874
    269      -2.6918      2.01982
    270      -2.6668      2.02838
    271      -2.6581      2.03181
    272      -2.6051      2.05547
    273      -2.5519      2.07090
    274      -2.5451      2.07068
    275      -2.5069      2.05163
    276      -2.4915      2.03251
    277      -2.4567      1.95573
    278      -2.4308      1.86297
    279      -2.4035      1.72896
    280      -2.3955      1.68290
    281       2.7078     -0.00000
    282       3.1102      0.00000
    283       3.6557      0.00000
    284       4.0558      0.00000
    285       4.3651      0.00000
    286       4.3829      0.00000
    287       4.4840      0.00000
    288       4.5804      0.00000
    289       4.6765      0.00000
    290       4.8540      0.00000
    291       4.9940      0.00000
    292       5.0781      0.00000
    293       5.1054      0.00000
    294       5.2587      0.00000
    295       5.2965      0.00000
    296       5.3499      0.00000
    297       5.3937      0.00000
    298       5.4509      0.00000
    299       5.5177      0.00000
    300       5.5591      0.00000
    301       5.5792      0.00000
    302       5.7365      0.00000
    303       5.7892      0.00000
    304       5.8266      0.00000
    305       5.8913      0.00000
    306       5.9601      0.00000
    307       6.0252      0.00000
    308       6.1282      0.00000
    309       6.1535      0.00000
    310       6.2351      0.00000
    311       6.2385      0.00000
    312       6.2784      0.00000
    313       6.3275      0.00000
    314       6.3830      0.00000
    315       6.4271      0.00000
    316       6.4395      0.00000
    317       6.4755      0.00000
    318       6.4991      0.00000
    319       6.5470      0.00000
    320       6.5699      0.00000
    321       6.6163      0.00000
    322       6.6211      0.00000
    323       6.6432      0.00000
    324       6.7107      0.00000
    325       6.7334      0.00000
    326       6.7815      0.00000
    327       6.7946      0.00000
    328       6.8228      0.00000
    329       6.8592      0.00000
    330       6.8930      0.00000
    331       6.9186      0.00000
    332       6.9451      0.00000
    333       6.9606      0.00000
    334       7.0055      0.00000
    335       7.0230      0.00000
    336       7.0736      0.00000
    337       7.1045      0.00000
    338       7.1253      0.00000
    339       7.1321      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1696      2.00000
      2     -21.7106      2.00000
      3     -21.5845      2.00000
      4     -21.5265      2.00000
      5     -21.4571      2.00000
      6     -21.4383      2.00000
      7     -21.4056      2.00000
      8     -21.3402      2.00000
      9     -21.2745      2.00000
     10     -21.2578      2.00000
     11     -21.2324      2.00000
     12     -21.1884      2.00000
     13     -21.1524      2.00000
     14     -21.1356      2.00000
     15     -21.1216      2.00000
     16     -21.0849      2.00000
     17     -21.0249      2.00000
     18     -20.9748      2.00000
     19     -20.7871      2.00000
     20     -20.7716      2.00000
     21     -20.7383      2.00000
     22     -20.7159      2.00000
     23     -20.6611      2.00000
     24     -20.6204      2.00000
     25     -20.4977      2.00000
     26     -20.4785      2.00000
     27     -20.4456      2.00000
     28     -20.4253      2.00000
     29     -20.4083      2.00000
     30     -20.3676      2.00000
     31     -20.2614      2.00000
     32     -20.2355      2.00000
     33     -20.1751      2.00000
     34     -20.1709      2.00000
     35     -20.1522      2.00000
     36     -20.1488      2.00000
     37     -20.1123      2.00000
     38     -20.0528      2.00000
     39     -20.0323      2.00000
     40     -20.0122      2.00000
     41     -19.9723      2.00000
     42     -19.9337      2.00000
     43     -19.9047      2.00000
     44     -19.8826      2.00000
     45     -19.8681      2.00000
     46     -19.8519      2.00000
     47     -19.8328      2.00000
     48     -19.8215      2.00000
     49     -19.7803      2.00000
     50     -19.7755      2.00000
     51     -19.7552      2.00000
     52     -19.7226      2.00000
     53     -19.7085      2.00000
     54     -19.7015      2.00000
     55     -19.6843      2.00000
     56     -19.6648      2.00000
     57     -19.6566      2.00000
     58     -19.6486      2.00000
     59     -19.6467      2.00000
     60     -19.6384      2.00000
     61     -19.6362      2.00000
     62     -19.6292      2.00000
     63     -19.6247      2.00000
     64     -19.6094      2.00000
     65     -19.5956      2.00000
     66     -19.5691      2.00000
     67     -19.5543      2.00000
     68     -19.5494      2.00000
     69     -19.5465      2.00000
     70     -19.4108      2.00000
     71     -11.2966      2.00000
     72     -11.2096      2.00000
     73     -10.9914      2.00000
     74     -10.8863      2.00000
     75     -10.8490      2.00000
     76     -10.6726      2.00000
     77     -10.5223      2.00000
     78     -10.4933      2.00000
     79     -10.4523      2.00000
     80     -10.4112      2.00000
     81     -10.3746      2.00000
     82     -10.3343      2.00000
     83     -10.2971      2.00000
     84     -10.1687      2.00000
     85      -9.8377      2.00000
     86      -9.7917      2.00000
     87      -9.7849      2.00000
     88      -9.6576      2.00000
     89      -9.3023      2.00000
     90      -9.1580      2.00000
     91      -9.1283      2.00000
     92      -9.0603      2.00000
     93      -9.0514      2.00000
     94      -9.0218      2.00000
     95      -8.9988      2.00000
     96      -8.9177      2.00000
     97      -8.8851      2.00000
     98      -8.7882      2.00000
     99      -8.7300      2.00000
    100      -8.6874      2.00000
    101      -8.5552      2.00000
    102      -8.5009      2.00000
    103      -8.3813      2.00000
    104      -8.3428      2.00000
    105      -8.2532      2.00000
    106      -8.2239      2.00000
    107      -8.1441      2.00000
    108      -8.0703      2.00000
    109      -8.0447      2.00000
    110      -8.0189      2.00000
    111      -8.0139      2.00000
    112      -8.0042      2.00000
    113      -7.9361      2.00000
    114      -7.8648      2.00000
    115      -7.8388      2.00000
    116      -7.8177      2.00000
    117      -7.8064      2.00000
    118      -7.7682      2.00000
    119      -7.7431      2.00000
    120      -7.6972      2.00000
    121      -7.6638      2.00000
    122      -7.5991      2.00000
    123      -7.5978      2.00000
    124      -7.5579      2.00000
    125      -7.5520      2.00000
    126      -7.5376      2.00000
    127      -7.5056      2.00000
    128      -7.4892      2.00000
    129      -7.4687      2.00000
    130      -7.4443      2.00000
    131      -7.4059      2.00000
    132      -7.3819      2.00000
    133      -7.3693      2.00000
    134      -7.3420      2.00000
    135      -7.3351      2.00000
    136      -7.2817      2.00000
    137      -7.2443      2.00000
    138      -7.2069      2.00000
    139      -6.9015      2.00000
    140      -6.8398      2.00000
    141      -6.6955      2.00000
    142      -6.3900      2.00000
    143      -5.9796      2.00000
    144      -5.8487      2.00000
    145      -5.7131      2.00000
    146      -5.7031      2.00000
    147      -5.6932      2.00000
    148      -5.5741      2.00000
    149      -5.5459      2.00000
    150      -5.4449      2.00000
    151      -5.4368      2.00000
    152      -5.4064      2.00000
    153      -5.3818      2.00000
    154      -5.3540      2.00000
    155      -5.3026      2.00000
    156      -5.2703      2.00000
    157      -5.2180      2.00000
    158      -5.2124      2.00000
    159      -5.1912      2.00000
    160      -5.1794      2.00000
    161      -5.1581      2.00000
    162      -5.1311      2.00000
    163      -5.1148      2.00000
    164      -5.0842      2.00000
    165      -5.0637      2.00000
    166      -5.0602      2.00000
    167      -5.0356      2.00000
    168      -5.0125      2.00000
    169      -4.9715      2.00000
    170      -4.9605      2.00000
    171      -4.9371      2.00000
    172      -4.9191      2.00000
    173      -4.9145      2.00000
    174      -4.8876      2.00000
    175      -4.8747      2.00000
    176      -4.8339      2.00000
    177      -4.8329      2.00000
    178      -4.7510      2.00000
    179      -4.7315      2.00000
    180      -4.7064      2.00000
    181      -4.6881      2.00000
    182      -4.6604      2.00000
    183      -4.6232      2.00000
    184      -4.6024      2.00000
    185      -4.5868      2.00000
    186      -4.5568      2.00000
    187      -4.5515      2.00000
    188      -4.5205      2.00000
    189      -4.5102      2.00000
    190      -4.4672      2.00000
    191      -4.4593      2.00000
    192      -4.4407      2.00000
    193      -4.4158      2.00000
    194      -4.3975      2.00000
    195      -4.3832      2.00000
    196      -4.3636      2.00000
    197      -4.3225      2.00000
    198      -4.2764      2.00000
    199      -4.2724      2.00000
    200      -4.2621      2.00000
    201      -4.2420      2.00000
    202      -4.1965      2.00000
    203      -4.1731      2.00000
    204      -4.1251      2.00000
    205      -4.1115      2.00000
    206      -4.0852      2.00000
    207      -4.0813      2.00000
    208      -4.0364      2.00000
    209      -4.0316      2.00000
    210      -4.0040      2.00000
    211      -3.9899      2.00000
    212      -3.9619      2.00000
    213      -3.9516      2.00000
    214      -3.9433      2.00000
    215      -3.9270      2.00000
    216      -3.8999      2.00000
    217      -3.8683      2.00000
    218      -3.8403      2.00000
    219      -3.7993      2.00000
    220      -3.7918      2.00000
    221      -3.7747      2.00000
    222      -3.7466      2.00000
    223      -3.7348      2.00000
    224      -3.7172      2.00000
    225      -3.7079      2.00000
    226      -3.6662      2.00000
    227      -3.6632      2.00000
    228      -3.6254      2.00000
    229      -3.6095      2.00000
    230      -3.5914      2.00000
    231      -3.5662      2.00000
    232      -3.5601      2.00000
    233      -3.5468      2.00000
    234      -3.5027      2.00000
    235      -3.4950      2.00000
    236      -3.4508      2.00000
    237      -3.4340      2.00000
    238      -3.4167      2.00000
    239      -3.3934      2.00000
    240      -3.3820      2.00000
    241      -3.3336      2.00000
    242      -3.2804      2.00000
    243      -3.2463      2.00000
    244      -3.2386      2.00000
    245      -3.2192      2.00000
    246      -3.2035      2.00000
    247      -3.1682      2.00000
    248      -3.1604      2.00000
    249      -3.1463      2.00000
    250      -3.1419      2.00000
    251      -3.1027      2.00000
    252      -3.0707      2.00000
    253      -3.0551      2.00000
    254      -3.0453      2.00000
    255      -3.0158      2.00001
    256      -2.9994      2.00001
    257      -2.9699      2.00003
    258      -2.9637      2.00003
    259      -2.9378      2.00007
    260      -2.9252      2.00011
    261      -2.9134      2.00015
    262      -2.8778      2.00040
    263      -2.8691      2.00050
    264      -2.8392      2.00106
    265      -2.8124      2.00199
    266      -2.8008      2.00257
    267      -2.7629      2.00569
    268      -2.7175      2.01312
    269      -2.7106      2.01472
    270      -2.6948      2.01893
    271      -2.6071      2.05458
    272      -2.6052      2.05544
    273      -2.5810      2.06513
    274      -2.5485      2.07089
    275      -2.5292      2.06692
    276      -2.4963      2.03935
    277      -2.4904      2.03084
    278      -2.4657      1.98057
    279      -2.4469      1.92462
    280      -2.4137      1.78325
    281       2.9801     -0.00000
    282       3.5221      0.00000
    283       3.6079      0.00000
    284       3.7883      0.00000
    285       4.0464      0.00000
    286       4.2282      0.00000
    287       4.4595      0.00000
    288       4.6504      0.00000
    289       4.7098      0.00000
    290       4.7477      0.00000
    291       4.7934      0.00000
    292       4.8932      0.00000
    293       5.0534      0.00000
    294       5.1228      0.00000
    295       5.1860      0.00000
    296       5.3071      0.00000
    297       5.4838      0.00000
    298       5.5737      0.00000
    299       5.6376      0.00000
    300       5.6489      0.00000
    301       5.7607      0.00000
    302       5.7912      0.00000
    303       5.8332      0.00000
    304       5.9174      0.00000
    305       5.9612      0.00000
    306       5.9989      0.00000
    307       6.0465      0.00000
    308       6.1202      0.00000
    309       6.1848      0.00000
    310       6.2170      0.00000
    311       6.2199      0.00000
    312       6.2532      0.00000
    313       6.2928      0.00000
    314       6.3556      0.00000
    315       6.4308      0.00000
    316       6.4612      0.00000
    317       6.4820      0.00000
    318       6.5538      0.00000
    319       6.5921      0.00000
    320       6.6151      0.00000
    321       6.6687      0.00000
    322       6.6869      0.00000
    323       6.7055      0.00000
    324       6.7547      0.00000
    325       6.7719      0.00000
    326       6.7991      0.00000
    327       6.8259      0.00000
    328       6.8559      0.00000
    329       6.8698      0.00000
    330       6.9016      0.00000
    331       6.9276      0.00000
    332       6.9448      0.00000
    333       6.9731      0.00000
    334       6.9878      0.00000
    335       7.0232      0.00000
    336       7.0370      0.00000
    337       7.0642      0.00000
    338       7.1197      0.00000
    339       7.1691      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.1764      2.00000
      2     -21.6606      2.00000
      3     -21.5750      2.00000
      4     -21.5351      2.00000
      5     -21.4913      2.00000
      6     -21.4520      2.00000
      7     -21.4325      2.00000
      8     -21.2996      2.00000
      9     -21.2428      2.00000
     10     -21.2310      2.00000
     11     -21.2206      2.00000
     12     -21.2134      2.00000
     13     -21.1879      2.00000
     14     -21.1243      2.00000
     15     -21.1186      2.00000
     16     -21.1087      2.00000
     17     -21.1073      2.00000
     18     -20.9093      2.00000
     19     -20.8305      2.00000
     20     -20.7916      2.00000
     21     -20.7572      2.00000
     22     -20.6728      2.00000
     23     -20.6357      2.00000
     24     -20.5516      2.00000
     25     -20.5069      2.00000
     26     -20.4832      2.00000
     27     -20.4617      2.00000
     28     -20.4211      2.00000
     29     -20.4009      2.00000
     30     -20.3780      2.00000
     31     -20.2948      2.00000
     32     -20.2199      2.00000
     33     -20.1976      2.00000
     34     -20.1960      2.00000
     35     -20.1911      2.00000
     36     -20.1530      2.00000
     37     -20.0828      2.00000
     38     -20.0477      2.00000
     39     -20.0279      2.00000
     40     -19.9868      2.00000
     41     -19.9546      2.00000
     42     -19.9156      2.00000
     43     -19.9136      2.00000
     44     -19.8839      2.00000
     45     -19.8736      2.00000
     46     -19.8409      2.00000
     47     -19.8189      2.00000
     48     -19.8087      2.00000
     49     -19.7794      2.00000
     50     -19.7492      2.00000
     51     -19.7298      2.00000
     52     -19.7222      2.00000
     53     -19.7101      2.00000
     54     -19.6995      2.00000
     55     -19.6768      2.00000
     56     -19.6644      2.00000
     57     -19.6612      2.00000
     58     -19.6573      2.00000
     59     -19.6488      2.00000
     60     -19.6415      2.00000
     61     -19.6192      2.00000
     62     -19.6129      2.00000
     63     -19.6074      2.00000
     64     -19.6049      2.00000
     65     -19.6035      2.00000
     66     -19.5956      2.00000
     67     -19.5937      2.00000
     68     -19.5918      2.00000
     69     -19.5654      2.00000
     70     -19.4080      2.00000
     71     -11.3257      2.00000
     72     -11.2603      2.00000
     73     -11.0285      2.00000
     74     -10.9109      2.00000
     75     -10.6999      2.00000
     76     -10.6216      2.00000
     77     -10.5377      2.00000
     78     -10.4560      2.00000
     79     -10.4203      2.00000
     80     -10.3664      2.00000
     81     -10.3580      2.00000
     82     -10.3495      2.00000
     83     -10.3122      2.00000
     84     -10.2537      2.00000
     85      -9.9133      2.00000
     86      -9.8960      2.00000
     87      -9.6811      2.00000
     88      -9.6378      2.00000
     89      -9.2762      2.00000
     90      -9.1260      2.00000
     91      -9.1220      2.00000
     92      -9.0798      2.00000
     93      -9.0419      2.00000
     94      -9.0354      2.00000
     95      -8.9789      2.00000
     96      -8.9682      2.00000
     97      -8.8940      2.00000
     98      -8.7179      2.00000
     99      -8.6352      2.00000
    100      -8.4899      2.00000
    101      -8.4540      2.00000
    102      -8.4447      2.00000
    103      -8.4161      2.00000
    104      -8.3878      2.00000
    105      -8.3674      2.00000
    106      -8.2796      2.00000
    107      -8.2652      2.00000
    108      -8.2294      2.00000
    109      -8.2004      2.00000
    110      -8.0856      2.00000
    111      -8.0003      2.00000
    112      -7.9602      2.00000
    113      -7.9377      2.00000
    114      -7.8716      2.00000
    115      -7.8452      2.00000
    116      -7.8161      2.00000
    117      -7.7847      2.00000
    118      -7.7747      2.00000
    119      -7.7186      2.00000
    120      -7.6686      2.00000
    121      -7.6500      2.00000
    122      -7.6250      2.00000
    123      -7.5903      2.00000
    124      -7.5684      2.00000
    125      -7.5545      2.00000
    126      -7.5343      2.00000
    127      -7.5278      2.00000
    128      -7.5121      2.00000
    129      -7.4598      2.00000
    130      -7.4400      2.00000
    131      -7.4203      2.00000
    132      -7.3949      2.00000
    133      -7.3936      2.00000
    134      -7.3274      2.00000
    135      -7.2875      2.00000
    136      -7.2762      2.00000
    137      -7.2435      2.00000
    138      -7.1699      2.00000
    139      -6.9373      2.00000
    140      -6.8461      2.00000
    141      -6.7167      2.00000
    142      -6.3356      2.00000
    143      -6.0102      2.00000
    144      -5.8210      2.00000
    145      -5.6729      2.00000
    146      -5.6325      2.00000
    147      -5.5140      2.00000
    148      -5.4942      2.00000
    149      -5.4881      2.00000
    150      -5.4539      2.00000
    151      -5.4132      2.00000
    152      -5.4044      2.00000
    153      -5.3825      2.00000
    154      -5.3756      2.00000
    155      -5.3513      2.00000
    156      -5.3196      2.00000
    157      -5.3039      2.00000
    158      -5.2885      2.00000
    159      -5.2272      2.00000
    160      -5.2047      2.00000
    161      -5.1833      2.00000
    162      -5.1474      2.00000
    163      -5.0979      2.00000
    164      -5.0834      2.00000
    165      -5.0448      2.00000
    166      -5.0335      2.00000
    167      -5.0169      2.00000
    168      -4.9929      2.00000
    169      -4.9513      2.00000
    170      -4.9459      2.00000
    171      -4.9265      2.00000
    172      -4.9053      2.00000
    173      -4.8942      2.00000
    174      -4.8881      2.00000
    175      -4.8246      2.00000
    176      -4.7961      2.00000
    177      -4.7766      2.00000
    178      -4.7443      2.00000
    179      -4.7382      2.00000
    180      -4.7077      2.00000
    181      -4.6874      2.00000
    182      -4.6714      2.00000
    183      -4.6457      2.00000
    184      -4.6350      2.00000
    185      -4.6015      2.00000
    186      -4.5950      2.00000
    187      -4.5818      2.00000
    188      -4.5634      2.00000
    189      -4.5359      2.00000
    190      -4.5176      2.00000
    191      -4.4899      2.00000
    192      -4.4539      2.00000
    193      -4.4292      2.00000
    194      -4.4044      2.00000
    195      -4.3924      2.00000
    196      -4.3680      2.00000
    197      -4.3351      2.00000
    198      -4.3201      2.00000
    199      -4.2809      2.00000
    200      -4.2459      2.00000
    201      -4.2035      2.00000
    202      -4.1817      2.00000
    203      -4.1433      2.00000
    204      -4.1310      2.00000
    205      -4.0966      2.00000
    206      -4.0753      2.00000
    207      -4.0723      2.00000
    208      -4.0464      2.00000
    209      -4.0392      2.00000
    210      -4.0195      2.00000
    211      -4.0007      2.00000
    212      -3.9658      2.00000
    213      -3.9418      2.00000
    214      -3.9236      2.00000
    215      -3.9148      2.00000
    216      -3.9014      2.00000
    217      -3.8540      2.00000
    218      -3.8464      2.00000
    219      -3.8261      2.00000
    220      -3.7967      2.00000
    221      -3.7819      2.00000
    222      -3.7463      2.00000
    223      -3.7401      2.00000
    224      -3.7244      2.00000
    225      -3.6732      2.00000
    226      -3.6641      2.00000
    227      -3.6616      2.00000
    228      -3.6164      2.00000
    229      -3.5990      2.00000
    230      -3.5852      2.00000
    231      -3.5433      2.00000
    232      -3.5417      2.00000
    233      -3.5174      2.00000
    234      -3.4943      2.00000
    235      -3.4485      2.00000
    236      -3.4366      2.00000
    237      -3.4206      2.00000
    238      -3.4133      2.00000
    239      -3.3452      2.00000
    240      -3.3354      2.00000
    241      -3.3001      2.00000
    242      -3.2678      2.00000
    243      -3.2580      2.00000
    244      -3.2382      2.00000
    245      -3.2080      2.00000
    246      -3.1987      2.00000
    247      -3.1888      2.00000
    248      -3.1787      2.00000
    249      -3.1480      2.00000
    250      -3.1346      2.00000
    251      -3.1309      2.00000
    252      -3.1071      2.00000
    253      -3.0814      2.00000
    254      -3.0611      2.00000
    255      -3.0485      2.00000
    256      -3.0410      2.00000
    257      -3.0073      2.00001
    258      -2.9810      2.00002
    259      -2.9636      2.00003
    260      -2.9484      2.00005
    261      -2.9023      2.00020
    262      -2.8805      2.00037
    263      -2.8636      2.00057
    264      -2.8500      2.00081
    265      -2.8155      2.00185
    266      -2.7998      2.00263
    267      -2.7804      2.00399
    268      -2.7364      2.00942
    269      -2.7197      2.01264
    270      -2.6874      2.02119
    271      -2.6282      2.04489
    272      -2.6051      2.05547
    273      -2.5989      2.05822
    274      -2.5446      2.07064
    275      -2.5215      2.06314
    276      -2.5067      2.05141
    277      -2.4521      1.94162
    278      -2.4300      1.85963
    279      -2.4256      1.84016
    280      -2.4183      1.80640
    281       3.2053      0.00000
    282       3.3720      0.00000
    283       3.5849      0.00000
    284       3.6049      0.00000
    285       4.1021      0.00000
    286       4.2263      0.00000
    287       4.3878      0.00000
    288       4.6234      0.00000
    289       4.6642      0.00000
    290       4.7065      0.00000
    291       4.8766      0.00000
    292       4.8968      0.00000
    293       5.1121      0.00000
    294       5.1617      0.00000
    295       5.2927      0.00000
    296       5.3468      0.00000
    297       5.5216      0.00000
    298       5.5843      0.00000
    299       5.6475      0.00000
    300       5.6728      0.00000
    301       5.7306      0.00000
    302       5.7386      0.00000
    303       5.7957      0.00000
    304       5.8422      0.00000
    305       5.9047      0.00000
    306       5.9538      0.00000
    307       5.9946      0.00000
    308       6.0796      0.00000
    309       6.1561      0.00000
    310       6.1890      0.00000
    311       6.2645      0.00000
    312       6.2729      0.00000
    313       6.3019      0.00000
    314       6.4164      0.00000
    315       6.4462      0.00000
    316       6.4816      0.00000
    317       6.5016      0.00000
    318       6.5168      0.00000
    319       6.5508      0.00000
    320       6.5772      0.00000
    321       6.6449      0.00000
    322       6.6766      0.00000
    323       6.6877      0.00000
    324       6.7259      0.00000
    325       6.7787      0.00000
    326       6.7881      0.00000
    327       6.8521      0.00000
    328       6.8799      0.00000
    329       6.9061      0.00000
    330       6.9314      0.00000
    331       6.9542      0.00000
    332       6.9747      0.00000
    333       7.0121      0.00000
    334       7.0230      0.00000
    335       7.0570      0.00000
    336       7.1005      0.00000
    337       7.1118      0.00000
    338       7.1417      0.00000
    339       7.1629      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.1586      2.00000
      2     -21.6709      2.00000
      3     -21.5492      2.00000
      4     -21.5085      2.00000
      5     -21.4633      2.00000
      6     -21.4253      2.00000
      7     -21.4069      2.00000
      8     -21.3821      2.00000
      9     -21.3731      2.00000
     10     -21.3372      2.00000
     11     -21.2841      2.00000
     12     -21.2206      2.00000
     13     -21.1668      2.00000
     14     -21.0967      2.00000
     15     -21.0800      2.00000
     16     -21.0477      2.00000
     17     -20.9535      2.00000
     18     -20.9166      2.00000
     19     -20.8900      2.00000
     20     -20.7932      2.00000
     21     -20.7636      2.00000
     22     -20.7432      2.00000
     23     -20.6600      2.00000
     24     -20.5726      2.00000
     25     -20.5334      2.00000
     26     -20.5105      2.00000
     27     -20.4308      2.00000
     28     -20.3971      2.00000
     29     -20.3322      2.00000
     30     -20.3064      2.00000
     31     -20.2714      2.00000
     32     -20.2162      2.00000
     33     -20.1987      2.00000
     34     -20.1545      2.00000
     35     -20.1329      2.00000
     36     -20.0790      2.00000
     37     -20.0418      2.00000
     38     -20.0166      2.00000
     39     -20.0075      2.00000
     40     -20.0006      2.00000
     41     -19.9923      2.00000
     42     -19.9783      2.00000
     43     -19.9327      2.00000
     44     -19.9223      2.00000
     45     -19.8709      2.00000
     46     -19.8369      2.00000
     47     -19.8281      2.00000
     48     -19.8186      2.00000
     49     -19.7905      2.00000
     50     -19.7792      2.00000
     51     -19.7471      2.00000
     52     -19.7166      2.00000
     53     -19.7072      2.00000
     54     -19.7038      2.00000
     55     -19.6804      2.00000
     56     -19.6706      2.00000
     57     -19.6675      2.00000
     58     -19.6487      2.00000
     59     -19.6471      2.00000
     60     -19.6432      2.00000
     61     -19.6385      2.00000
     62     -19.6268      2.00000
     63     -19.6196      2.00000
     64     -19.6114      2.00000
     65     -19.6001      2.00000
     66     -19.5966      2.00000
     67     -19.5945      2.00000
     68     -19.5907      2.00000
     69     -19.5825      2.00000
     70     -19.4035      2.00000
     71     -11.1529      2.00000
     72     -11.0167      2.00000
     73     -10.9601      2.00000
     74     -10.9284      2.00000
     75     -10.8945      2.00000
     76     -10.7319      2.00000
     77     -10.6872      2.00000
     78     -10.6322      2.00000
     79     -10.5708      2.00000
     80     -10.5372      2.00000
     81     -10.3452      2.00000
     82     -10.2098      2.00000
     83     -10.1887      2.00000
     84     -10.1551      2.00000
     85      -9.8155      2.00000
     86      -9.7670      2.00000
     87      -9.7321      2.00000
     88      -9.5777      2.00000
     89      -9.3668      2.00000
     90      -9.2854      2.00000
     91      -9.2391      2.00000
     92      -9.1217      2.00000
     93      -9.0104      2.00000
     94      -8.9544      2.00000
     95      -8.9178      2.00000
     96      -8.8281      2.00000
     97      -8.7442      2.00000
     98      -8.6238      2.00000
     99      -8.6206      2.00000
    100      -8.6023      2.00000
    101      -8.5614      2.00000
    102      -8.4459      2.00000
    103      -8.4365      2.00000
    104      -8.4162      2.00000
    105      -8.3731      2.00000
    106      -8.3249      2.00000
    107      -8.2933      2.00000
    108      -8.2675      2.00000
    109      -8.2334      2.00000
    110      -8.0809      2.00000
    111      -8.0067      2.00000
    112      -7.9715      2.00000
    113      -7.9021      2.00000
    114      -7.8967      2.00000
    115      -7.7634      2.00000
    116      -7.7537      2.00000
    117      -7.7463      2.00000
    118      -7.7208      2.00000
    119      -7.7125      2.00000
    120      -7.6815      2.00000
    121      -7.6585      2.00000
    122      -7.6328      2.00000
    123      -7.6122      2.00000
    124      -7.5861      2.00000
    125      -7.5475      2.00000
    126      -7.5191      2.00000
    127      -7.5034      2.00000
    128      -7.4949      2.00000
    129      -7.4800      2.00000
    130      -7.4619      2.00000
    131      -7.4440      2.00000
    132      -7.4073      2.00000
    133      -7.3778      2.00000
    134      -7.3596      2.00000
    135      -7.3107      2.00000
    136      -7.2984      2.00000
    137      -7.2717      2.00000
    138      -7.1937      2.00000
    139      -6.8830      2.00000
    140      -6.8418      2.00000
    141      -6.7126      2.00000
    142      -6.3909      2.00000
    143      -5.9513      2.00000
    144      -5.8399      2.00000
    145      -5.6695      2.00000
    146      -5.6209      2.00000
    147      -5.5574      2.00000
    148      -5.5484      2.00000
    149      -5.5350      2.00000
    150      -5.4540      2.00000
    151      -5.4325      2.00000
    152      -5.3708      2.00000
    153      -5.3697      2.00000
    154      -5.3270      2.00000
    155      -5.3063      2.00000
    156      -5.2845      2.00000
    157      -5.2667      2.00000
    158      -5.2322      2.00000
    159      -5.2090      2.00000
    160      -5.1896      2.00000
    161      -5.1637      2.00000
    162      -5.1335      2.00000
    163      -5.1138      2.00000
    164      -5.0852      2.00000
    165      -5.0816      2.00000
    166      -5.0537      2.00000
    167      -5.0443      2.00000
    168      -5.0001      2.00000
    169      -4.9964      2.00000
    170      -4.9605      2.00000
    171      -4.9565      2.00000
    172      -4.9105      2.00000
    173      -4.8807      2.00000
    174      -4.8616      2.00000
    175      -4.8261      2.00000
    176      -4.8139      2.00000
    177      -4.7606      2.00000
    178      -4.7527      2.00000
    179      -4.7439      2.00000
    180      -4.7086      2.00000
    181      -4.6794      2.00000
    182      -4.6702      2.00000
    183      -4.6647      2.00000
    184      -4.6466      2.00000
    185      -4.6302      2.00000
    186      -4.6109      2.00000
    187      -4.5901      2.00000
    188      -4.5666      2.00000
    189      -4.5386      2.00000
    190      -4.4982      2.00000
    191      -4.4870      2.00000
    192      -4.4620      2.00000
    193      -4.4259      2.00000
    194      -4.4028      2.00000
    195      -4.3808      2.00000
    196      -4.3237      2.00000
    197      -4.2954      2.00000
    198      -4.2712      2.00000
    199      -4.2494      2.00000
    200      -4.1923      2.00000
    201      -4.1787      2.00000
    202      -4.1518      2.00000
    203      -4.1285      2.00000
    204      -4.1195      2.00000
    205      -4.1086      2.00000
    206      -4.0843      2.00000
    207      -4.0625      2.00000
    208      -4.0464      2.00000
    209      -4.0364      2.00000
    210      -4.0057      2.00000
    211      -3.9954      2.00000
    212      -3.9739      2.00000
    213      -3.9238      2.00000
    214      -3.9099      2.00000
    215      -3.8879      2.00000
    216      -3.8671      2.00000
    217      -3.8594      2.00000
    218      -3.8515      2.00000
    219      -3.8126      2.00000
    220      -3.8018      2.00000
    221      -3.7709      2.00000
    222      -3.7598      2.00000
    223      -3.7424      2.00000
    224      -3.7323      2.00000
    225      -3.7242      2.00000
    226      -3.6887      2.00000
    227      -3.6693      2.00000
    228      -3.6600      2.00000
    229      -3.6520      2.00000
    230      -3.6395      2.00000
    231      -3.6216      2.00000
    232      -3.5615      2.00000
    233      -3.5556      2.00000
    234      -3.5121      2.00000
    235      -3.4696      2.00000
    236      -3.4591      2.00000
    237      -3.4369      2.00000
    238      -3.4174      2.00000
    239      -3.3761      2.00000
    240      -3.3479      2.00000
    241      -3.3217      2.00000
    242      -3.2999      2.00000
    243      -3.2748      2.00000
    244      -3.2695      2.00000
    245      -3.2483      2.00000
    246      -3.1837      2.00000
    247      -3.1610      2.00000
    248      -3.1563      2.00000
    249      -3.1341      2.00000
    250      -3.1203      2.00000
    251      -3.0759      2.00000
    252      -3.0562      2.00000
    253      -3.0405      2.00000
    254      -3.0199      2.00001
    255      -2.9921      2.00001
    256      -2.9787      2.00002
    257      -2.9721      2.00003
    258      -2.9502      2.00005
    259      -2.9343      2.00008
    260      -2.9305      2.00009
    261      -2.8994      2.00022
    262      -2.8887      2.00030
    263      -2.8690      2.00050
    264      -2.8559      2.00070
    265      -2.8256      2.00146
    266      -2.8137      2.00193
    267      -2.7866      2.00350
    268      -2.7374      2.00924
    269      -2.7160      2.01344
    270      -2.6950      2.01889
    271      -2.6336      2.04240
    272      -2.5750      2.06702
    273      -2.5675      2.06893
    274      -2.5438      2.07056
    275      -2.5318      2.06788
    276      -2.5297      2.06709
    277      -2.4957      2.03854
    278      -2.4871      2.02541
    279      -2.4695      1.99001
    280      -2.4465      1.92312
    281       3.4129      0.00000
    282       3.6085      0.00000
    283       3.9065      0.00000
    284       3.9780      0.00000
    285       4.0088      0.00000
    286       4.0420      0.00000
    287       4.1663      0.00000
    288       4.2542      0.00000
    289       4.5276      0.00000
    290       4.5937      0.00000
    291       4.7243      0.00000
    292       4.7545      0.00000
    293       4.8961      0.00000
    294       5.0455      0.00000
    295       5.2200      0.00000
    296       5.2886      0.00000
    297       5.3015      0.00000
    298       5.4172      0.00000
    299       5.4496      0.00000
    300       5.5637      0.00000
    301       5.6379      0.00000
    302       5.7259      0.00000
    303       5.8895      0.00000
    304       6.0112      0.00000
    305       6.0729      0.00000
    306       6.1487      0.00000
    307       6.1752      0.00000
    308       6.2336      0.00000
    309       6.3061      0.00000
    310       6.3083      0.00000
    311       6.3761      0.00000
    312       6.4196      0.00000
    313       6.4427      0.00000
    314       6.4767      0.00000
    315       6.5063      0.00000
    316       6.5644      0.00000
    317       6.5904      0.00000
    318       6.6306      0.00000
    319       6.6613      0.00000
    320       6.6707      0.00000
    321       6.7059      0.00000
    322       6.7679      0.00000
    323       6.7755      0.00000
    324       6.8185      0.00000
    325       6.8444      0.00000
    326       6.8720      0.00000
    327       6.8861      0.00000
    328       6.9053      0.00000
    329       6.9310      0.00000
    330       6.9473      0.00000
    331       6.9874      0.00000
    332       7.0041      0.00000
    333       7.0123      0.00000
    334       7.0257      0.00000
    335       7.0408      0.00000
    336       7.0750      0.00000
    337       7.1105      0.00000
    338       7.1201      0.00000
    339       7.1450      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  26.772  -0.002  -0.000  -0.001  -0.003  -0.000  -0.002
 26.772  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  14.894
 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  -0.122  -0.018  -0.041   0.048   0.007   0.018
  0.204  -0.122   5.978   0.056  -0.115  -1.968  -0.015   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  -0.015  -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   57553.41449 57695.00448-69088.48128    21.83081   288.04667  -215.12205
  Hartree 67687.79418 67423.22458-56938.98594    33.36149   281.99373  -100.41733
  E(xc)   -2611.31626 -2609.20182 -2610.99874     0.88766    -0.09582    -0.50071
  Local  ************************118134.64631   -30.32916  -572.13352   275.45776
  n-local  -801.97889  -794.17150  -777.95002    -8.97297    -1.05330    -2.20230
  augment   337.19432   330.61094   328.82408    -0.46794     0.30314     2.71324
  Kinetic 10564.30743 10458.65966 10428.10470    -9.41214     3.58414    41.09062
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -15.0287726    -24.9972977    -41.2436931      6.8977625      0.6450418      1.0192317
  in kB      -10.8243477    -18.0040946    -29.7054250      4.9680557      0.4645860      0.7340931
  external PRESSURE =     -19.5112891 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
 -----------------------------------------------------------------------------------------------
   0.422E+01 0.105E+02 0.736E+02   -.382E+01 -.975E+01 -.736E+02   -.431E+00 -.680E+00 -.181E-02   0.246E-03 -.155E-03 -.249E-02
   0.227E+01 0.764E+01 0.232E+03   -.240E+01 -.742E+01 -.231E+03   0.707E-01 -.279E+00 -.386E+00   0.481E-03 0.772E-05 -.216E-02
   0.385E+02 0.536E+02 -.456E+03   -.383E+02 -.549E+02 0.456E+03   -.159E+00 0.130E+01 -.238E+00   0.501E-04 -.230E-03 0.532E-04
   0.211E+01 -.923E+01 0.508E+03   -.246E+01 0.119E+02 -.510E+03   0.328E+00 -.270E+01 0.137E+01   -.109E-03 0.130E-03 0.313E-03
   0.151E+02 -.201E+01 -.751E+02   -.127E+02 0.269E+01 0.756E+02   -.258E+01 -.388E+00 -.100E+01   -.660E-03 -.469E-03 -.268E-02
   0.817E+01 0.259E+00 0.376E+03   -.796E+01 -.955E-01 -.376E+03   -.198E+00 -.156E+00 0.180E+00   0.284E-03 -.132E-03 -.117E-02
   -.121E+02 0.365E+01 -.220E+03   0.628E+01 -.127E+01 0.221E+03   0.587E+01 -.234E+01 -.129E+01   0.846E-03 -.801E-03 -.253E-02
   -.246E-01 0.596E+00 0.752E+02   0.296E-01 -.650E+00 -.752E+02   -.397E-01 -.850E-01 0.868E-01   0.296E-03 0.256E-03 -.282E-02
   -.311E+00 0.582E+01 0.228E+03   0.296E+00 -.544E+01 -.228E+03   0.381E-01 -.366E+00 -.293E+00   0.410E-03 0.142E-04 -.210E-02
   0.185E+02 -.521E+02 -.453E+03   -.190E+02 0.530E+02 0.454E+03   0.462E+00 -.913E+00 -.146E+01   0.525E-03 -.428E-04 -.131E-02
   0.294E+01 -.144E+02 0.510E+03   -.317E+01 0.170E+02 -.511E+03   0.243E+00 -.260E+01 0.153E+01   0.826E-04 0.209E-03 0.444E-03
   0.113E+02 0.307E+01 -.100E+03   -.107E+02 -.328E+01 0.997E+02   -.393E+00 0.130E+00 0.587E+00   -.278E-03 0.243E-03 -.228E-02
   0.664E+01 -.218E+01 0.374E+03   -.655E+01 0.217E+01 -.374E+03   -.967E-01 -.263E-01 0.257E+00   0.332E-03 0.944E-04 -.115E-02
   0.203E+01 0.119E+02 -.273E+03   -.903E+00 -.122E+02 0.274E+03   -.110E+01 0.187E+00 -.579E+00   0.506E-03 0.100E-02 -.240E-02
   -.339E+01 -.200E+01 0.810E+02   0.351E+01 0.149E+01 -.815E+02   -.610E-01 0.424E+00 0.228E+00   -.232E-03 -.956E-04 -.229E-02
   -.641E+01 0.632E+01 0.228E+03   0.641E+01 -.599E+01 -.228E+03   0.668E-01 -.325E+00 0.166E+00   -.540E-03 0.755E-04 -.196E-02
   -.458E+02 0.911E+02 -.482E+03   0.427E+02 -.874E+02 0.480E+03   0.307E+01 -.368E+01 0.213E+01   -.967E-04 -.918E-04 -.434E-03
   -.572E+01 -.442E+01 0.511E+03   0.527E+01 0.724E+01 -.513E+03   0.456E+00 -.280E+01 0.152E+01   -.378E-03 0.913E-04 0.815E-03
   0.241E+01 -.162E+02 -.663E+02   -.289E+01 0.175E+02 0.659E+02   0.276E+00 -.350E+00 0.104E+00   0.407E-03 -.154E-03 -.270E-02
   -.123E+01 0.604E+00 0.381E+03   0.128E+01 -.667E+00 -.381E+03   -.212E-01 0.689E-01 -.457E+00   -.816E-04 -.820E-05 -.142E-02
   -.696E+01 -.217E+02 -.223E+03   0.975E+01 0.217E+02 0.222E+03   -.276E+01 -.189E-01 0.142E+01   -.483E-03 -.474E-03 -.157E-02
   -.294E+01 -.814E+01 0.749E+02   0.277E+01 0.719E+01 -.746E+02   0.109E+00 0.888E+00 -.233E+00   -.244E-03 0.118E-03 -.236E-02
   -.973E-02 0.458E+01 0.233E+03   0.285E+00 -.436E+01 -.233E+03   -.283E+00 -.181E+00 0.175E+00   -.373E-03 -.834E-04 -.189E-02
   -.142E+02 -.835E+02 -.458E+03   0.117E+02 0.848E+02 0.463E+03   0.266E+01 -.130E+01 -.517E+01   -.574E-05 0.506E-03 -.959E-05
   -.648E+01 -.667E+01 0.513E+03   0.589E+01 0.946E+01 -.514E+03   0.586E+00 -.278E+01 0.153E+01   -.388E-03 0.432E-03 0.738E-03
   -.395E+01 0.264E+01 -.104E+03   0.290E+01 -.413E+01 0.102E+03   0.142E+01 0.832E+00 0.245E+01   0.307E-03 0.203E-03 -.242E-02
   -.262E+01 -.645E+01 0.386E+03   0.242E+01 0.605E+01 -.385E+03   0.207E+00 0.391E+00 -.209E+00   -.210E-03 0.242E-03 -.143E-02
   -.243E+02 0.232E+02 -.281E+03   0.212E+02 -.228E+02 0.280E+03   0.306E+01 -.458E+00 0.119E+01   -.534E-03 0.490E-03 -.156E-02
   -.349E+02 0.238E+02 -.540E+03   0.391E+02 -.237E+02 0.537E+03   -.422E+01 -.297E-01 0.294E+01   -.550E-03 -.110E-02 0.451E-03
   0.631E+01 0.652E+02 -.565E+03   -.836E+01 -.639E+02 0.563E+03   0.208E+01 -.132E+01 0.292E+01   0.619E-03 -.764E-03 0.575E-03
   0.336E+02 -.187E+02 -.557E+03   -.301E+02 0.188E+02 0.561E+03   -.352E+01 -.142E+00 -.345E+01   0.504E-03 -.907E-03 0.161E-02
   0.760E+02 -.478E+02 0.903E+03   -.958E+02 0.408E+02 -.928E+03   0.198E+02 0.690E+01 0.254E+02   0.493E-03 0.136E-03 0.171E-02
   0.512E+02 -.267E+02 -.114E+03   -.615E+02 0.388E+02 0.127E+03   0.102E+02 -.121E+02 -.129E+02   -.311E-03 -.779E-04 -.340E-02
   0.108E+03 0.533E+01 0.458E+03   -.132E+03 -.706E+01 -.458E+03   0.240E+02 0.177E+01 -.461E+00   0.811E-03 0.473E-04 -.271E-02
   0.724E+02 0.967E+02 -.346E+03   -.787E+02 -.107E+03 0.327E+03   0.619E+01 0.107E+02 0.188E+02   0.409E-03 -.133E-02 -.242E-02
   -.384E+02 0.794E+02 0.863E+03   0.319E+02 -.108E+03 -.849E+03   0.656E+01 0.291E+02 -.147E+02   -.623E-05 -.157E-03 0.209E-02
   -.636E+02 -.289E+02 0.695E+02   0.820E+02 0.384E+02 -.785E+02   -.184E+02 -.954E+01 0.896E+01   0.298E-03 -.546E-03 -.415E-02
   -.857E+02 0.663E+01 0.448E+03   0.107E+03 -.920E+01 -.448E+03   -.212E+02 0.247E+01 -.271E+00   0.280E-03 -.234E-03 -.238E-02
   0.507E+01 -.242E+02 -.642E+03   0.495E+01 0.111E+02 0.660E+03   -.100E+02 0.131E+02 -.186E+02   0.951E-03 -.176E-02 -.151E-02
   0.169E+02 0.974E+02 0.709E+03   -.205E+02 -.120E+03 -.713E+03   0.372E+01 0.230E+02 0.413E+01   0.132E-05 0.473E-04 0.213E-03
   0.617E+02 -.471E+01 -.970E+02   -.758E+02 0.121E+01 0.810E+02   0.136E+02 0.286E+01 0.174E+02   0.153E-02 -.443E-03 -.465E-02
   0.166E+02 -.937E+02 0.641E+03   -.184E+02 0.115E+03 -.637E+03   0.169E+01 -.212E+02 -.466E+01   0.131E-03 -.296E-03 -.724E-03
   0.448E+02 -.732E+02 -.326E+03   -.508E+02 0.883E+02 0.342E+03   0.602E+01 -.152E+02 -.167E+02   -.675E-03 -.887E-03 -.376E-02
   -.217E+02 0.970E+02 0.160E+03   0.285E+02 -.119E+03 -.151E+03   -.678E+01 0.217E+02 -.904E+01   0.103E-02 0.252E-05 -.391E-02
   0.743E+02 0.901E+02 -.857E+03   -.778E+02 -.736E+02 0.887E+03   0.349E+01 -.165E+02 -.303E+02   -.877E-03 0.439E-03 0.508E-03
   -.257E+02 -.456E+02 0.303E+03   0.322E+02 0.588E+02 -.314E+03   -.652E+01 -.131E+02 0.106E+02   -.184E-03 -.107E-03 -.344E-02
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 -----------------------------------------------------------------------------------------------
   -.927E+02 -.847E+02 0.497E+02   0.668E-12 -.739E-12 0.242E-11   0.927E+02 0.847E+02 -.495E+02   0.522E-03 -.873E-02 -.121E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.18677      1.28161      9.04997        -0.030828      0.038179      0.018446
      3.58065      1.22216      7.20237        -0.057134     -0.052401      0.027168
      2.96433      0.87532     14.27874        -0.008660      0.017020      0.053412
      0.91763      3.88766      3.51309        -0.025090     -0.007530      0.093354
      0.84938      3.73618     10.84339        -0.168085      0.291709     -0.585654
      3.36384      3.62790      5.36278         0.018789      0.007748      0.074986
      3.32071      3.42501     12.59092         0.034545      0.039576     -0.066386
      1.19462      6.16473      8.95528        -0.034193     -0.139308      0.106915
      3.63807      6.09720      7.19090         0.024438      0.018174      0.110044
      3.08905      5.83341     14.39137        -0.058252      0.062436     -0.221781
      1.04515      8.74535      3.44062         0.021164     -0.006466      0.100521
      0.79931      8.55019     10.86674         0.255552     -0.075324     -0.037619
      3.44327      8.50887      5.35962        -0.006416     -0.042208      0.106225
      3.30604      8.20244     12.61912         0.020002     -0.084991     -0.005169
      6.02722      1.70194      9.06670         0.054737     -0.086216     -0.219081
      8.41137      0.97806      7.22696         0.066540      0.003068      0.009489
      7.91140      1.19530     14.45325        -0.035365      0.048692      0.029745
      5.75312      3.60997      3.48643         0.012282      0.016001      0.093297
      5.78579      4.15253     10.80634        -0.201672      0.872833     -0.306983
      8.19149      3.40094      5.38287         0.024373      0.006273      0.092852
      8.10259      3.44886     12.56129         0.028240      0.019680      0.050938
      6.09912      6.62892      9.02959        -0.064502     -0.061265      0.125771
      8.47371      5.90592      7.15372        -0.007503      0.034049      0.086359
      7.93196      6.40927     15.30741         0.094557      0.036149      0.002803
      5.82431      8.48726      3.46446        -0.002505      0.014535      0.093696
      5.68854      9.02657     10.85883         0.361715     -0.655997      0.543632
      8.28989      8.29991      5.31138         0.006697     -0.008068      0.134040
      8.13040      8.34771     12.77406        -0.023035     -0.077064      0.084319
      9.39464      3.78864     15.24090        -0.024366      0.088709     -0.033181
      5.29558      2.13242     15.30804         0.032437     -0.051057     -0.024913
      6.09181      4.71502     16.91830        -0.015594     -0.084646     -0.142778
      0.63546      0.18203      2.42785        -0.013362     -0.007385     -0.033655
      0.73207      0.31376     10.27931        -0.120588      0.006234     -0.078701
      2.87554      2.37976      6.29488        -0.006464      0.043207     -0.023573
      2.99284      1.84893     12.95927        -0.033182     -0.074096     -0.000027
      1.44258      2.65182      2.52740         0.007134      0.005049     -0.043965
      1.45982      2.72874      9.72879        -0.025702     -0.078738     -0.033078
      4.01271      4.80434      6.28263         0.007332     -0.110990     -0.061375
      3.44653      4.31525     13.95390        -0.021901     -0.030272     -0.013752
      4.47080      3.04400      4.31939         0.059597     -0.023373     -0.054728
      4.30768      3.68722     11.26732        -0.528285     -0.651906      1.390223
      2.10813      4.27747      4.56105        -0.071954      0.018731     -0.058771
      1.86522      3.95707     12.05752        -0.011406     -0.000625     -0.004588
      2.54297      0.71836      8.35384         0.040176     -0.001294     -0.025575
      1.46898      0.73582     14.92037         0.008080     -0.000835     -0.016156
      0.07447      1.44374      7.88135        -0.019544      0.026114     -0.039692
      8.72766      2.26210     15.41155        -0.020742     -0.060999     -0.003385
      0.43282      5.10407      2.57692         0.003288     -0.001389     -0.021662
      0.62879      5.16990     10.11027        -0.212315      0.096001     -0.307468
      2.94232      7.26556      6.29074        -0.023471      0.084542     -0.070051
      3.64272      6.71083     13.12328        -0.078402     -0.019528     -0.011697
      1.55355      7.46494      2.50534         0.000914     -0.013866     -0.035883
      1.34154      7.61766      9.66182        -0.034408      0.085108      0.051868
      4.04763      9.70253      6.29233         0.017358     -0.063932     -0.046143
      3.62501      9.19738     13.86583         0.005756      0.046104      0.027251
      4.58206      7.92083      4.35471         0.065934      0.006869     -0.046994
      4.22387      8.51366     11.33720         0.438212      0.295379     -0.550194
      2.21342      9.14452      4.50882        -0.071451      0.020369     -0.059368
      1.75924      8.45656     12.18042        -0.077876      0.047285     -0.037890
      2.63791      5.65983      8.40368         0.021157      0.019919     -0.054292
      0.21787      6.29261      7.66720         0.004002      0.043294     -0.052467
      9.07998      5.30941     15.86897         0.028323      0.067393     -0.002940
      5.37499      9.65934      2.45523         0.032223     -0.019939     -0.030871
      5.54627      0.81586     10.35004         0.084841     -0.049846      0.241851
      7.90330      1.93310      6.01566        -0.023189      0.065670     -0.032898
      7.60866      1.95378     13.02478        -0.003993     -0.001595      0.017498
      6.27660      2.34148      2.54339        -0.003041     -0.009520     -0.037220
      6.35765      3.19769      9.61702         0.058731     -0.048795      0.191847
      8.50401      4.36893      6.64983        -0.003097     -0.109952     -0.089211
      8.91016      4.19454     13.73547        -0.015633     -0.019969     -0.024155
      9.43985      3.24281      4.36181         0.097233     -0.018110     -0.078025
      9.16057      3.21527     11.41894         1.150896     -0.287092     -1.788921
      6.91752      3.98328      4.56456        -0.073403      0.020859     -0.055944
      6.81712      4.26186     12.05971        -0.001992      0.010247     -0.003976
      7.33201      0.98390      8.43668        -0.099172      0.030600      0.061674
      6.50471      0.96758     15.28028        -0.043958      0.026800      0.001408
      4.89063      1.84584      7.92346         0.036684      0.015651      0.048812
      3.84376      1.43936     15.54503        -0.027238      0.015587     -0.046669
      5.33828      4.79881      2.48351         0.016321      0.009843     -0.050629
      5.66636      5.67604     10.26968        -0.176300      0.024424     -0.317291
      7.98832      6.81285      5.89714        -0.019030      0.074134     -0.068607
      8.01732      7.00675     13.75253        -0.020694      0.053705      0.010670
      6.31671      7.20436      2.52549         0.008166     -0.000645     -0.032193
      6.25662      8.12866      9.63391        -0.010414      0.115224     -0.055702
      8.60621      9.23844      6.60336         0.005689     -0.078339     -0.065189
      8.61500      9.53813     13.91023        -0.008459     -0.001970      0.001585
      9.53717      8.16664      4.29089         0.095719     -0.003924     -0.076174
      9.06503      8.10797     11.39279        -0.873425      0.210697      1.888003
      7.01990      8.89665      4.49628        -0.083109      0.053162     -0.079335
      6.69490      8.85549     12.17183        -0.015766      0.018976     -0.014370
      7.50172      6.09504      8.43550         0.004793     -0.017455     -0.031064
      6.54362      5.58650     15.58408        -0.014240     -0.027972      0.011369
      5.00684      6.67406      7.83667        -0.033397      0.014678     -0.084752
      3.89032      6.02507     15.78394        -0.013924      0.225549      0.329121
      5.45967      3.29206     16.41082         0.097009      0.055122      0.087170
      5.30092      2.70907     13.76180        -0.003608     -0.012622      0.032430
      8.11288      7.63210     16.38970         0.012323      0.014949     -0.020043
      1.17718      3.56098     15.73834         0.029391      0.030012     -0.002661
      1.54190      6.33948     14.56397        -0.043459      0.006385     -0.036543
      7.38844      4.23381     17.82214         0.095825     -0.057548      0.044529
      5.11249      5.56068     17.93914        -0.018647     -0.004028      0.112113
      0.94317      1.12583      2.52410        -0.000646     -0.005079      0.006115
      1.88421      2.93589      1.71068         0.007044     -0.012198      0.020308
      0.87289      5.99837      2.57787        -0.000313     -0.008014      0.011605
      1.98471      7.71363      1.67129         0.001303     -0.009587      0.035095
      5.71013      0.85173      2.54231         0.001355     -0.014351     -0.011631
      6.65283      2.60701      1.68821         0.002195     -0.006514      0.025860
      5.71277      5.72099      2.54868         0.005678     -0.006687      0.009011
      6.70632      7.45709      1.67235         0.008128     -0.011922      0.031575
      5.97861      2.26851     13.19979        -0.024878      0.021305      0.020868
      0.79260      0.17850     14.48648        -0.010931     -0.001906     -0.001591
      7.50685      8.38726     16.29819         0.027211      0.009516      0.029128
      1.42180      2.61172     15.75920         0.010034     -0.003426      0.000653
      1.03299      6.02383     15.33720        -0.030710      0.003112     -0.003989
      8.07935      4.90207     17.95997         0.069590     -0.016513      0.006514
      5.37274      5.43628     18.86677         0.026776     -0.012882      0.011345
      3.62150      6.65283     16.47724         0.082429     -0.202466     -0.224245
 -----------------------------------------------------------------------------------
    total drift:                               -0.027868     -0.023690      0.030263


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -846.5836002644 eV

  energy  without entropy=     -846.7333835181  energy(sigma->0) =     -846.63352802
 


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




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



volume of typ            1:     8.0 %

volume of typ            2:     5.1 %

volume of typ            3:     0.1 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.618   0.980   0.516   2.115
    2        0.619   0.978   0.513   2.110
    3        0.630   0.985   0.502   2.117
    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   0.930   0.474   2.012
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.632   0.995   0.509   2.136
   11        0.627   0.983   0.505   2.115
   12        0.620   0.983   0.517   2.120
   13        0.619   0.974   0.508   2.102
   14        0.629   1.003   0.531   2.163
   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   2.043
   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   2.229
   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   2.007
   25        0.629   0.983   0.501   2.112
   26        0.615   0.965   0.502   2.082
   27        0.617   0.981   0.519   2.116
   28        0.598   0.887   0.428   1.914
   29        0.622   0.951   0.469   2.043
   30        0.625   0.972   0.492   2.089
   31        0.622   0.952   0.471   2.046
   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   2.976   0.006   4.218
   36        1.238   2.972   0.010   4.220
   37        1.234   3.000   0.006   4.239
   38        1.232   2.996   0.005   4.234
   39        1.237   2.996   0.006   4.240
   40        1.235   2.990   0.006   4.230
   41        1.234   2.976   0.005   4.216
   42        1.234   2.991   0.005   4.230
   43        1.238   3.003   0.006   4.247
   44        1.235   2.992   0.006   4.232
   45        1.239   2.970   0.010   4.219
   46        1.230   3.006   0.005   4.241
   47        1.237   2.960   0.006   4.203
   48        1.239   2.972   0.009   4.220
   49        1.232   2.998   0.005   4.236
   50        1.234   2.989   0.006   4.229
   51        1.239   2.990   0.006   4.236
   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   3.008   0.005   4.245
   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   2.950   0.006   4.198
   63        1.239   2.972   0.009   4.220
   64        1.235   2.993   0.006   4.233
   65        1.233   2.998   0.006   4.237
   66        1.243   2.988   0.007   4.238
   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   3.000   0.006   4.244
   75        1.231   3.006   0.005   4.242
   76        1.241   2.951   0.007   4.198
   77        1.231   3.006   0.005   4.241
   78        1.243   2.972   0.007   4.222
   79        1.238   2.974   0.009   4.221
   80        1.234   3.002   0.005   4.241
   81        1.235   2.995   0.006   4.235
   82        1.228   2.961   0.004   4.194
   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   4.187
   87        1.229   3.008   0.004   4.242
   88        1.238   2.957   0.006   4.201
   89        1.233   2.993   0.005   4.232
   90        1.229   2.981   0.004   4.214
   91        1.231   3.009   0.005   4.245
   92        1.240   2.967   0.006   4.214
   93        1.230   3.008   0.005   4.243
   94        1.241   2.976   0.010   4.227
   95        1.229   3.001   0.005   4.234
   96        1.247   2.976   0.011   4.234
   97        1.244   2.953   0.011   4.208
   98        1.247   2.956   0.011   4.214
   99        1.245   2.958   0.010   4.213
  100        1.245   2.955   0.011   4.211
  101        1.247   2.949   0.011   4.208
  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        0.147   0.006   0.000   0.154
  112        0.152   0.006   0.000   0.159
  113        0.148   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        0.155   0.006   0.000   0.161
  117        0.151   0.006   0.000   0.157
--------------------------------------------------
tot         108.15  239.31   16.12  363.57
 

 total amount of memory used by VASP MPI-rank0   426153. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12087. 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):     1019.893
                            User time (sec):      829.947
                          System time (sec):      189.945
                         Elapsed time (sec):     1020.519
  
                   Maximum memory used (kb):      942372.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       323941
                          Major page faults:            0
                 Voluntary context switches:        24128