iterations/neb0_image09_iter31_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)

Status: running
 vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex                        
  
 MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
 com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
 6685
 
 This VASP executable licensed from Materials Design, Inc.
 
 executed on                        Lin64 date 2025.07.01  05:53:05
 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  0.305  0.090  0.610-  55 1.62  45 1.63  78 1.64  35 1.64
   4  0.094  0.399  0.150-  48 1.61  71 1.62  42 1.63  36 1.67
   5  0.087  0.383  0.463-  43 1.60  37 1.62  49 1.63  72 1.63
   6  0.345  0.372  0.229-  42 1.63  38 1.63  40 1.63  34 1.63
   7  0.341  0.352  0.537-  39 1.64  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  0.318  0.599  0.615-  94 1.61  39 1.62  51 1.64  99 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  0.122  0.617-  66 1.64  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-  97 1.64  92 1.64  82 1.66  62 1.68
  25  0.598  0.871  0.148-  63 1.61  56 1.63  89 1.63  83 1.66
  26  0.584  0.926  0.464-  84 1.62  64 1.62  57 1.62  90 1.66
  27  0.851  0.852  0.227-  87 1.62  89 1.62  81 1.63  85 1.63
  28  0.834  0.856  0.545-  90 1.64  82 1.66  88 1.69  86 1.72
  29  0.964  0.389  0.650-  98 1.62  70 1.63  62 1.68  47 1.68
  30  0.544  0.218  0.653-  95 1.61  78 1.62  96 1.65  76 1.67
  31  0.624  0.485  0.722-  95 1.64 101 1.64  92 1.66 100 1.67
  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 1.64
  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  0.192  0.406  0.515-   5 1.60   7 1.64
  44  0.261  0.074  0.357-   1 1.63   2 1.63
  45  0.151  0.075  0.637- 111 0.98   3 1.63
  46  0.008  0.148  0.336-  16 1.62   1 1.62
  47  0.896  0.232  0.658-  17 1.65  29 1.68
  48  0.044  0.524  0.110- 104 1.00   4 1.61
  49  0.065  0.531  0.432-   5 1.63   8 1.63
  50  0.302  0.746  0.269-   9 1.63  13 1.63
  51  0.375  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-  12 1.63  14 1.63
  60  0.271  0.581  0.359-   8 1.63   9 1.63
  61  0.022  0.646  0.327-  23 1.62   8 1.62
  62  0.932  0.545  0.677-  29 1.68  24 1.68
  63  0.552  0.991  0.105- 106 1.00  25 1.61
  64  0.569  0.084  0.442-  26 1.62  15 1.63
  65  0.811  0.198  0.257-  16 1.62  20 1.62
  66  0.781  0.200  0.556-  21 1.64  17 1.64
  67  0.644  0.240  0.109- 107 0.97  18 1.67
  68  0.652  0.328  0.410-  15 1.63  19 1.63
  69  0.873  0.448  0.284-  23 1.62  20 1.62
  70  0.914  0.430  0.586-  21 1.61  29 1.63
  71  0.969  0.333  0.186-  20 1.62   4 1.62
  72  0.940  0.330  0.487-  21 1.57   5 1.63
  73  0.710  0.409  0.195-  20 1.62  18 1.63
  74  0.700  0.437  0.515-  21 1.60  19 1.63
  75  0.752  0.101  0.360-  15 1.62  16 1.62
  76  0.668  0.098  0.652-  17 1.65  30 1.67
  77  0.502  0.189  0.338-  15 1.62   2 1.62
  78  0.395  0.148  0.663-  30 1.62   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 1.66
  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  0.885  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 1.69
  89  0.720  0.913  0.192-  27 1.62  25 1.63
  90  0.687  0.909  0.520-  28 1.64  26 1.66
  91  0.770  0.625  0.360-  22 1.61  23 1.62
  92  0.671  0.573  0.665-  24 1.64  31 1.66
  93  0.514  0.685  0.335-  22 1.62   9 1.62
  94  0.399  0.618  0.674- 117 0.98  10 1.61
  95  0.560  0.337  0.700-  30 1.61  31 1.64
  96  0.544  0.277  0.588- 110 0.98  30 1.65
  97  0.832  0.782  0.699- 112 0.97  24 1.64
  98  0.121  0.365  0.672- 113 0.98  29 1.62
  99  0.159  0.651  0.622- 114 0.98  10 1.64
 100  0.758  0.434  0.761- 115 0.97  31 1.67
 101  0.526  0.571  0.766- 116 0.96  31 1.64
 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  0.860  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  0.502  0.766- 100 0.97
 116  0.551  0.558  0.805- 101 0.96
 117  0.372  0.684  0.704-  94 0.98
 
  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
     0.304560660  0.089730490  0.609567100
     0.094170610  0.398967270  0.149954490
     0.087166450  0.383421370  0.462845390
     0.345209870  0.372309270  0.228907680
     0.341145180  0.351615820  0.537480470
     0.122596710  0.632648260  0.382252130
     0.373353390  0.625718250  0.306940250
     0.318035650  0.598968560  0.614832300
     0.107257270  0.897481950  0.146861500
     0.082028560  0.877453480  0.463842130
     0.353361300  0.873213000  0.228773020
     0.339402020  0.841512790  0.538634400
     0.618536690  0.174659210  0.387007930
     0.863207530  0.100372130  0.308479370
     0.811945370  0.122401570  0.616819150
     0.590407190  0.370469580  0.148816550
     0.593760250  0.426149000  0.461263750
     0.840642900  0.349017560  0.229765380
     0.831681960  0.353871690  0.536248340
     0.625915390  0.680285040  0.385423930
     0.869604980  0.606088910  0.305353430
     0.814347300  0.657602110  0.653139880
     0.597713780  0.870995190  0.147878940
     0.583780440  0.926341210  0.463504220
     0.850740490  0.851769180  0.226713770
     0.834492330  0.856154120  0.545352850
     0.964309880  0.388981330  0.650494040
     0.544100410  0.217784880  0.653322470
     0.623572620  0.484684210  0.721983320
     0.065213230  0.018680610  0.103631630
     0.075127800  0.032199330  0.438767930
     0.295099420  0.244220570  0.268693970
     0.307361370  0.189592070  0.553156410
     0.148043120  0.272139850  0.107880820
     0.149812860  0.280033460  0.415268970
     0.411799440  0.493039980  0.268171390
     0.354131600  0.442694280  0.596006370
     0.458811190  0.312386690  0.184371300
     0.442070410  0.378397300  0.480940590
     0.216344450  0.438970620  0.194686300
     0.191566210  0.405991050  0.514739650
     0.260968990  0.073721060  0.356579720
     0.151114170  0.075466950  0.636774660
     0.007642540  0.148162020  0.336411780
     0.895585690  0.231827570  0.657746180
     0.044417610  0.523799190  0.109994840
     0.064529020  0.530555140  0.431552430
     0.301952300  0.745619760  0.268517510
     0.374607830  0.688563350  0.560442240
     0.159431290  0.766081160  0.106939360
     0.137674280  0.781753450  0.412410500
     0.415383830  0.995711290  0.268585070
     0.371850310  0.943574940  0.591999050
     0.470228910  0.812866570  0.185878900
     0.433470120  0.873705000  0.483923300
     0.227150110  0.938446330  0.192456960
     0.180594890  0.867727680  0.519811400
     0.270712820  0.580833800  0.358707200
     0.022359170  0.645771590  0.327271120
     0.932137530  0.545311190  0.677200730
     0.551602380  0.991279290  0.104800320
     0.569179700  0.083726510  0.441786860
     0.811067750  0.198382460  0.256775860
     0.781090180  0.200337050  0.555883470
     0.644129350  0.240292220  0.108563440
     0.652446550  0.328159290  0.410498120
     0.872714570  0.448356440  0.283845140
     0.914272770  0.430341820  0.586312070
     0.968753680  0.332790070  0.186181920
     0.940093100  0.329963500  0.487412290
     0.709902640  0.408779740  0.194836020
     0.699708150  0.437342740  0.514796990
     0.752439570  0.100971920  0.360115750
     0.667514630  0.098365990  0.651942390
     0.501895550  0.189427200  0.338209490
     0.394784160  0.147544500  0.663339030
     0.547834790  0.492472340  0.106007610
     0.581503610  0.582496950  0.438356760
     0.819792460  0.699161100  0.251716910
     0.823391930  0.718969980  0.586988670
     0.648245240  0.739339900  0.107799590
     0.642078270  0.834194880  0.411219300
     0.883202950  0.948084180  0.281861570
     0.884975630  0.978785230  0.593530450
     0.978741430  0.838092200  0.183154540
     0.930289090  0.832071630  0.486296070
     0.720409540  0.913009030  0.191921700
     0.687277850  0.908838930  0.519570280
     0.769855280  0.625497020  0.360065400
     0.671189080  0.573315340  0.664615220
     0.513820880  0.684917630  0.334504850
     0.399267970  0.618317750  0.674250010
     0.560453200  0.337497820  0.700489120
     0.544341520  0.277495590  0.587550260
     0.831793550  0.782499190  0.699428040
     0.121037370  0.365100920  0.671862460
     0.158610990  0.650778490  0.621727440
     0.758150220  0.433556100  0.760743310
     0.525600960  0.571144970  0.766237310
     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
     0.613667050  0.232936110  0.563393650
     0.081365760  0.018392770  0.618378520
     0.770353350  0.860327030  0.695522000
     0.145943200  0.267531800  0.672664210
     0.106228460  0.617799380  0.654642420
     0.829252090  0.502372100  0.766459320
     0.550857270  0.557953180  0.805424150
     0.371750020  0.684258310  0.703544230

  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
   0.30456066  0.08973049  0.60956710
   0.09417061  0.39896727  0.14995449
   0.08716645  0.38342137  0.46284539
   0.34520987  0.37230927  0.22890768
   0.34114518  0.35161582  0.53748047
   0.12259671  0.63264826  0.38225213
   0.37335339  0.62571825  0.30694025
   0.31803565  0.59896856  0.61483230
   0.10725727  0.89748195  0.14686150
   0.08202856  0.87745348  0.46384213
   0.35336130  0.87321300  0.22877302
   0.33940202  0.84151279  0.53863440
   0.61853669  0.17465921  0.38700793
   0.86320753  0.10037213  0.30847937
   0.81194537  0.12240157  0.61681915
   0.59040719  0.37046958  0.14881655
   0.59376025  0.42614900  0.46126375
   0.84064290  0.34901756  0.22976538
   0.83168196  0.35387169  0.53624834
   0.62591539  0.68028504  0.38542393
   0.86960498  0.60608891  0.30535343
   0.81434730  0.65760211  0.65313988
   0.59771378  0.87099519  0.14787894
   0.58378044  0.92634121  0.46350422
   0.85074049  0.85176918  0.22671377
   0.83449233  0.85615412  0.54535285
   0.96430988  0.38898133  0.65049404
   0.54410041  0.21778488  0.65332247
   0.62357262  0.48468421  0.72198332
   0.06521323  0.01868061  0.10363163
   0.07512780  0.03219933  0.43876793
   0.29509942  0.24422057  0.26869397
   0.30736137  0.18959207  0.55315641
   0.14804312  0.27213985  0.10788082
   0.14981286  0.28003346  0.41526897
   0.41179944  0.49303998  0.26817139
   0.35413160  0.44269428  0.59600637
   0.45881119  0.31238669  0.18437130
   0.44207041  0.37839730  0.48094059
   0.21634445  0.43897062  0.19468630
   0.19156621  0.40599105  0.51473965
   0.26096899  0.07372106  0.35657972
   0.15111417  0.07546695  0.63677466
   0.00764254  0.14816202  0.33641178
   0.89558569  0.23182757  0.65774618
   0.04441761  0.52379919  0.10999484
   0.06452902  0.53055514  0.43155243
   0.30195230  0.74561976  0.26851751
   0.37460783  0.68856335  0.56044224
   0.15943129  0.76608116  0.10693936
   0.13767428  0.78175345  0.41241050
   0.41538383  0.99571129  0.26858507
   0.37185031  0.94357494  0.59199905
   0.47022891  0.81286657  0.18587890
   0.43347012  0.87370500  0.48392330
   0.22715011  0.93844633  0.19245696
   0.18059489  0.86772768  0.51981140
   0.27071282  0.58083380  0.35870720
   0.02235917  0.64577159  0.32727112
   0.93213753  0.54531119  0.67720073
   0.55160238  0.99127929  0.10480032
   0.56917970  0.08372651  0.44178686
   0.81106775  0.19838246  0.25677586
   0.78109018  0.20033705  0.55588347
   0.64412935  0.24029222  0.10856344
   0.65244655  0.32815929  0.41049812
   0.87271457  0.44835644  0.28384514
   0.91427277  0.43034182  0.58631207
   0.96875368  0.33279007  0.18618192
   0.94009310  0.32996350  0.48741229
   0.70990264  0.40877974  0.19483602
   0.69970815  0.43734274  0.51479699
   0.75243957  0.10097192  0.36011575
   0.66751463  0.09836599  0.65194239
   0.50189555  0.18942720  0.33820949
   0.39478416  0.14754450  0.66333903
   0.54783479  0.49247234  0.10600761
   0.58150361  0.58249695  0.43835676
   0.81979246  0.69916110  0.25171691
   0.82339193  0.71896998  0.58698867
   0.64824524  0.73933990  0.10779959
   0.64207827  0.83419488  0.41121930
   0.88320295  0.94808418  0.28186157
   0.88497563  0.97878523  0.59353045
   0.97874143  0.83809220  0.18315454
   0.93028909  0.83207163  0.48629607
   0.72040954  0.91300903  0.19192170
   0.68727785  0.90883893  0.51957028
   0.76985528  0.62549702  0.36006540
   0.67118908  0.57331534  0.66461522
   0.51382088  0.68491763  0.33450485
   0.39926797  0.61831775  0.67425001
   0.56045320  0.33749782  0.70048912
   0.54434152  0.27749559  0.58755026
   0.83179355  0.78249919  0.69942804
   0.12103737  0.36510092  0.67186246
   0.15861099  0.65077849  0.62172744
   0.75815022  0.43355610  0.76074331
   0.52560096  0.57114497  0.76623731
   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
   0.61366705  0.23293611  0.56339365
   0.08136576  0.01839277  0.61837852
   0.77035335  0.86032703  0.69552200
   0.14594320  0.26753180  0.67266421
   0.10622846  0.61779938  0.65464242
   0.82925209  0.50237210  0.76645932
   0.55085727  0.55795318  0.80542415
   0.37175002  0.68425831  0.70354423
 
 position of ions in cartesian coordinates  (Angst):
   1.18677437  1.28160999  9.04997222
   3.58065319  1.22215551  7.20236557
   2.96773653  0.87436261 14.28074296
   0.91762856  3.88766475  3.51308581
   0.84937778  3.73618052 10.84339369
   3.36383544  3.62790067  5.36277588
   3.32422780  3.42625707 12.59192046
   1.19462157  6.16472709  8.95528058
   3.63807491  6.09719886  7.19089796
   3.09904115  5.83654132 14.40409438
   1.04514916  8.74535132  3.44062423
   0.79931254  8.55018749 10.86674499
   3.44326558  8.50886690  5.35962111
   3.30724189  8.19996991 12.61895436
   6.02721944  1.70193523  9.06669794
   8.41137040  0.97805815  7.22695597
   7.91185551  1.19272007 14.45064166
   5.75311659  3.60997414  3.48642651
   5.78578988  4.15253222 10.80633953
   8.19149342  3.40093879  5.38286980
   8.10417516  3.44823899 12.56305451
   6.09911985  6.62891512  9.02958850
   8.47370920  5.90592429  7.15372244
   7.93526068  6.40788539 15.30155210
   5.82431434  8.48725585  3.46446049
   5.68854342  9.02656518 10.85882854
   8.28988757  8.29991146  5.31137766
   8.13156030  8.34263971 12.77635206
   9.39654405  3.79035855 15.23956621
   5.30188851  2.12216556 15.30582976
   6.07629115  4.72291804 16.91439419
   0.63545858  0.18202984  2.42784867
   0.73206932  0.31376058 10.27931466
   2.87554318  2.37976338  6.29487635
   2.99502754  1.84744580 12.95917136
   1.44257954  2.65181778  2.52739733
   1.45982445  2.72873564  9.72878854
   4.01270552  4.80433934  6.28263351
   3.45077163  4.31375473 13.96304651
   4.47080305  3.04399587  4.31939182
   4.30767554  3.68722438 11.26732224
   2.10812955  4.27747019  4.56104834
   1.86668245  3.95610671 12.05915580
   2.54296535  0.71836160  8.35383557
   1.47250483  0.73537411 14.91815297
   0.07447136  1.44373813  7.88134753
   8.72687355  2.25900203 15.40946703
   0.43281941  5.10406692  2.57692391
   0.62879142  5.16989906 10.11027223
   2.94231984  7.26555754  6.29074230
   3.65029857  6.70958162 13.12986146
   1.55354951  7.46493997  2.50534111
   1.34154224  7.61765578  9.66182122
   4.04763296  9.70252944  6.29232507
   3.62342841  9.19449616 13.86916430
   4.58206097  7.92083198  4.35471139
   4.22387156  8.51366111 11.33720022
   2.21342336  9.14452134  4.50882007
   1.75977440  8.45541619 12.17797514
   2.63791235  5.65983041  8.40367750
   0.21787491  6.29260502  7.66720307
   9.08304638  5.31368673 15.86524200
   5.37499010  9.65934261  2.45522836
   5.54626913  0.81585791 10.35004118
   7.90330370  1.93310217  6.01566268
   7.61119266  1.95214832 13.02306005
   6.27660251  2.34148429  2.54338953
   6.35764797  3.19768913  9.61701860
   8.50401004  4.36892863  6.64983311
   8.90896644  4.19338840 13.73593156
   9.43984586  3.24281293  4.36181044
   9.16056800  3.21526993 11.41893916
   6.91751849  3.98328060  4.56455593
   6.81818012  4.26160761 12.06049915
   7.33201195  0.98390270  8.43667655
   6.50447616  0.95850968 15.27349769
   4.89063085  1.84583925  7.92346370
   3.84690319  1.43772082 15.54049453
   5.33827750  4.79880807  2.48351236
   5.66635726  5.67603668 10.26968190
   7.98832006  6.81284949  5.89714322
   8.02339445  7.00587356 13.75178272
   6.31670906  7.20436457  2.52549430
   6.25661613  8.12866185  9.63391417
   8.60621217  9.23843564  6.60336267
   8.62348573  9.53759649 13.90504145
   9.53716969  8.16663859  4.29088595
   9.06503459  8.10797223 11.39278871
   7.01990109  8.89665215  4.49628017
   6.69705530  8.85601736 12.17232626
   7.50171620  6.09504312  8.43549697
   6.54028118  5.58656813 15.57039270
   5.00683508  6.67405656  7.83667258
   3.89059487  6.02508602 15.79611347
   5.46123533  3.28868676 16.41083495
   5.30423796  2.70400583 13.76493948
   8.10526253  7.62492251 16.38597630
   1.17942687  3.55766020 15.74017872
   1.54555624  6.34139386 14.56563151
   7.38765835  4.22470938 17.82245083
   5.12162395  5.56541935 17.95116250
   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
   5.97976811  2.26980400 13.19900615
   0.79285400  0.17922504 14.48717409
   7.50656956  8.38330188 16.29446685
   1.42211724  2.60691547 15.75896186
   1.03512411  6.02003485 15.33675313
   8.08049773  4.89527450 17.95636368
   5.36772951  5.43687433 18.86921925
   3.62245115  6.66763194 16.48240909
 


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


 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   426151. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12085. 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         1353 (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) : 0.4236264E+04  (-0.2386276E+05)
 number of electron     560.0000000 magnetization 
 augmentation part      560.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46152.29620621
  -Hartree energ DENC   =    -76258.60017427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.89275184
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01359625
  eigenvalues    EBANDS =     -1930.39821943
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4236.26407701 eV

  energy without entropy =     4236.25048076  energy(sigma->0) =     4236.25954493


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




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



 eigenvalue-minimisations  :  3357
 total energy-change (2. order) :-0.4662728E+04  (-0.4562364E+04)
 number of electron     560.0000000 magnetization 
 augmentation part      560.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46152.29620621
  -Hartree energ DENC   =    -76258.60017427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.89275184
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01161382
  eigenvalues    EBANDS =     -6593.12410669
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -426.46379268 eV

  energy without entropy =     -426.47540651  energy(sigma->0) =     -426.46766396


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5163659E+03  (-0.5141640E+03)
 number of electron     560.0000000 magnetization 
 augmentation part      560.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46152.29620621
  -Hartree energ DENC   =    -76258.60017427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.89275184
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.16632661
  eigenvalues    EBANDS =     -7109.64469404
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -942.82966724 eV

  energy without entropy =     -942.99599386  energy(sigma->0) =     -942.88510945


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.1238297E+02  (-0.1233746E+02)
 number of electron     560.0000000 magnetization 
 augmentation part      560.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46152.29620621
  -Hartree energ DENC   =    -76258.60017427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.89275184
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.17231488
  eigenvalues    EBANDS =     -7122.03365328
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.21263822 eV

  energy without entropy =     -955.38495310  energy(sigma->0) =     -955.27007651


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.4078895E+00  (-0.4073531E+00)
 number of electron     560.0000420 magnetization 
 augmentation part       51.8796245 magnetization 

 Broyden mixing:
  rms(total) = 0.81247E+01    rms(broyden)= 0.81191E+01
  rms(prec ) = 0.84375E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46152.29620621
  -Hartree energ DENC   =    -76258.60017427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.89275184
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.17178172
  eigenvalues    EBANDS =     -7122.44100962
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.62052772 eV

  energy without entropy =     -955.79230943  energy(sigma->0) =     -955.67778829


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




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



 eigenvalue-minimisations  :  3084
 total energy-change (2. order) : 0.1079547E+03  (-0.4713310E+02)
 number of electron     560.0000348 magnetization 
 augmentation part       42.2400258 magnetization 

 Broyden mixing:
  rms(total) = 0.37646E+01    rms(broyden)= 0.37622E+01
  rms(prec ) = 0.37983E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1328
  1.1328

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46152.29620621
  -Hartree energ DENC   =    -77585.86916981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.73876777
  PAW double counting   =     45895.97404602   -45499.33763517
  entropy T*S    EENTRO =         0.07160283
  eigenvalues    EBANDS =     -5747.25677272
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.66578387 eV

  energy without entropy =     -847.73738670  energy(sigma->0) =     -847.68965148


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




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



 eigenvalue-minimisations  :  3525
 total energy-change (2. order) : 0.6287248E+00  (-0.1474376E+01)
 number of electron     560.0000346 magnetization 
 augmentation part       41.5575919 magnetization 

 Broyden mixing:
  rms(total) = 0.14820E+01    rms(broyden)= 0.14818E+01
  rms(prec ) = 0.15123E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2862
  1.2770  1.2955

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46152.29620621
  -Hartree energ DENC   =    -77804.50845139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1810.87240003
  PAW double counting   =     65487.74985669   -65090.78800001
  entropy T*S    EENTRO =         0.11307385
  eigenvalues    EBANDS =     -5539.48931545
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.03705907 eV

  energy without entropy =     -847.15013292  energy(sigma->0) =     -847.07475035


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) : 0.3192852E+00  (-0.2032234E+00)
 number of electron     560.0000351 magnetization 
 augmentation part       41.7733049 magnetization 

 Broyden mixing:
  rms(total) = 0.60625E+00    rms(broyden)= 0.60616E+00
  rms(prec ) = 0.62544E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4810
  1.0709  1.0709  2.3012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46152.29620621
  -Hartree energ DENC   =    -77919.79024690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1814.94265100
  PAW double counting   =     75925.61954998   -75528.67827211
  entropy T*S    EENTRO =         0.04770556
  eigenvalues    EBANDS =     -5427.87253862
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.71777391 eV

  energy without entropy =     -846.76547947  energy(sigma->0) =     -846.73367576


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




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



 eigenvalue-minimisations  :  3282
 total energy-change (2. order) : 0.9538577E-01  (-0.7346294E-01)
 number of electron     560.0000350 magnetization 
 augmentation part       41.7050484 magnetization 

 Broyden mixing:
  rms(total) = 0.14263E+00    rms(broyden)= 0.14244E+00
  rms(prec ) = 0.15718E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3958
  2.4775  1.1343  1.1343  0.8368

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46152.29620621
  -Hartree energ DENC   =    -78037.02113185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.97133702
  PAW double counting   =     82718.84990194   -82322.45759131
  entropy T*S    EENTRO =         0.04944817
  eigenvalues    EBANDS =     -5315.02772931
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.62238813 eV

  energy without entropy =     -846.67183631  energy(sigma->0) =     -846.63887086


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




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



 eigenvalue-minimisations  :  3237
 total energy-change (2. order) : 0.1211700E-01  (-0.1584738E-01)
 number of electron     560.0000350 magnetization 
 augmentation part       41.6683867 magnetization 

 Broyden mixing:
  rms(total) = 0.13226E+00    rms(broyden)= 0.13177E+00
  rms(prec ) = 0.14661E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2235
  2.5034  1.2273  1.0880  0.7405  0.5583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46152.29620621
  -Hartree energ DENC   =    -78069.10656584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.09137991
  PAW double counting   =     83234.27226720   -82837.91396563
  entropy T*S    EENTRO =         0.07425700
  eigenvalues    EBANDS =     -5284.04102097
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.61027114 eV

  energy without entropy =     -846.68452813  energy(sigma->0) =     -846.63502347


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




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



 eigenvalue-minimisations  :  3651
 total energy-change (2. order) : 0.2323709E-01  (-0.3066300E-02)
 number of electron     560.0000350 magnetization 
 augmentation part       41.6652108 magnetization 

 Broyden mixing:
  rms(total) = 0.95327E-01    rms(broyden)= 0.94696E-01
  rms(prec ) = 0.11276E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2311
  2.5227  1.5803  1.0122  0.9623  0.9623  0.3470

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46152.29620621
  -Hartree energ DENC   =    -78077.83904044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.23026597
  PAW double counting   =     83138.15539841   -82741.76397710
  entropy T*S    EENTRO =         0.10717414
  eigenvalues    EBANDS =     -5275.49023221
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.58703404 eV

  energy without entropy =     -846.69420818  energy(sigma->0) =     -846.62275875


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




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



 eigenvalue-minimisations  :  4083
 total energy-change (2. order) : 0.2097048E-01  (-0.4158843E-02)
 number of electron     560.0000350 magnetization 
 augmentation part       41.6683340 magnetization 

 Broyden mixing:
  rms(total) = 0.97215E-01    rms(broyden)= 0.96641E-01
  rms(prec ) = 0.11161E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0990
  2.5449  1.5998  1.0216  0.9247  0.9247  0.3857  0.2915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46152.29620621
  -Hartree energ DENC   =    -78086.48956297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.36847894
  PAW double counting   =     82855.22181794   -82458.76415693
  entropy T*S    EENTRO =         0.12730049
  eigenvalues    EBANDS =     -5267.04331823
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.56606356 eV

  energy without entropy =     -846.69336405  energy(sigma->0) =     -846.60849706


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




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



 eigenvalue-minimisations  :  3552
 total energy-change (2. order) : 0.9548666E-02  (-0.7835387E-02)
 number of electron     560.0000349 magnetization 
 augmentation part       41.6658927 magnetization 

 Broyden mixing:
  rms(total) = 0.45631E-01    rms(broyden)= 0.45117E-01
  rms(prec ) = 0.57023E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0952
  2.5552  1.7055  1.0558  1.0558  1.0350  0.6007  0.4459  0.3076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46152.29620621
  -Hartree energ DENC   =    -78095.16077656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.45746352
  PAW double counting   =     82814.18412322   -82417.70951567
  entropy T*S    EENTRO =         0.13529872
  eigenvalues    EBANDS =     -5258.47648532
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.55651489 eV

  energy without entropy =     -846.69181361  energy(sigma->0) =     -846.60161446


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




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



 eigenvalue-minimisations  :  3093
 total energy-change (2. order) : 0.4859376E-02  (-0.1595709E-02)
 number of electron     560.0000349 magnetization 
 augmentation part       41.6689200 magnetization 

 Broyden mixing:
  rms(total) = 0.38537E-01    rms(broyden)= 0.38386E-01
  rms(prec ) = 0.49153E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0677
  2.5798  1.5515  1.1836  1.1836  1.0744  0.6828  0.6828  0.3744  0.2965

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46152.29620621
  -Hartree energ DENC   =    -78106.21832005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.54761410
  PAW double counting   =     82650.45954843   -82253.94123614
  entropy T*S    EENTRO =         0.13868662
  eigenvalues    EBANDS =     -5247.55132567
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.55165552 eV

  energy without entropy =     -846.69034214  energy(sigma->0) =     -846.59788439


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




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



 eigenvalue-minimisations  :  3669
 total energy-change (2. order) : 0.1530684E-03  (-0.2949381E-02)
 number of electron     560.0000350 magnetization 
 augmentation part       41.6668489 magnetization 

 Broyden mixing:
  rms(total) = 0.34823E-01    rms(broyden)= 0.34575E-01
  rms(prec ) = 0.48166E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0883
  2.4808  2.4808  1.0306  1.0306  1.0372  1.0372  0.5659  0.5659  0.3563  0.2982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46152.29620621
  -Hartree energ DENC   =    -78112.88508770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.59828424
  PAW double counting   =     82622.18501375   -82225.65516349
  entropy T*S    EENTRO =         0.13866760
  eigenvalues    EBANDS =     -5240.94659404
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.55150245 eV

  energy without entropy =     -846.69017004  energy(sigma->0) =     -846.59772498


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




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



 eigenvalue-minimisations  :  3345
 total energy-change (2. order) :-0.3136269E-03  (-0.3164529E-02)
 number of electron     560.0000348 magnetization 
 augmentation part       41.6664460 magnetization 

 Broyden mixing:
  rms(total) = 0.48806E-01    rms(broyden)= 0.48415E-01
  rms(prec ) = 0.64161E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0329
  2.5775  2.4238  1.0739  1.0739  1.0346  1.0346  0.6969  0.4522  0.4522  0.3113
  0.2314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46152.29620621
  -Hartree energ DENC   =    -78125.22271350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.67272353
  PAW double counting   =     82449.99188140   -82053.42557811
  entropy T*S    EENTRO =         0.14464995
  eigenvalues    EBANDS =     -5228.72615654
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.55181607 eV

  energy without entropy =     -846.69646602  energy(sigma->0) =     -846.60003272


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




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



 eigenvalue-minimisations  :  3264
 total energy-change (2. order) : 0.3183380E-02  (-0.1191627E-02)
 number of electron     560.0000349 magnetization 
 augmentation part       41.6654172 magnetization 

 Broyden mixing:
  rms(total) = 0.19909E-01    rms(broyden)= 0.19765E-01
  rms(prec ) = 0.27252E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0829
  2.6067  2.3877  1.4587  1.4587  1.0551  1.0551  0.7551  0.7551  0.4380  0.4380
  0.3164  0.2701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46152.29620621
  -Hartree energ DENC   =    -78129.98736213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.69740306
  PAW double counting   =     82436.40407652   -82039.82922977
  entropy T*S    EENTRO =         0.14380552
  eigenvalues    EBANDS =     -5223.99070308
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.54863269 eV

  energy without entropy =     -846.69243821  energy(sigma->0) =     -846.59656787


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




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



 eigenvalue-minimisations  :  3030
 total energy-change (2. order) :-0.2643853E-02  (-0.5966104E-03)
 number of electron     560.0000350 magnetization 
 augmentation part       41.6667333 magnetization 

 Broyden mixing:
  rms(total) = 0.19369E-01    rms(broyden)= 0.19118E-01
  rms(prec ) = 0.26107E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0733
  2.8048  2.5376  1.3258  1.3258  1.1626  1.1626  0.7454  0.7350  0.7350  0.4105
  0.4105  0.3242  0.2738

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46152.29620621
  -Hartree energ DENC   =    -78141.27879987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.72309402
  PAW double counting   =     82445.20695577   -82048.61934117
  entropy T*S    EENTRO =         0.14521941
  eigenvalues    EBANDS =     -5212.74178190
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.55127655 eV

  energy without entropy =     -846.69649596  energy(sigma->0) =     -846.59968302


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.1764373E-02  (-0.2296647E-03)
 number of electron     560.0000349 magnetization 
 augmentation part       41.6668431 magnetization 

 Broyden mixing:
  rms(total) = 0.11898E-01    rms(broyden)= 0.11880E-01
  rms(prec ) = 0.15516E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1220
  3.2947  2.5988  1.4398  1.4398  1.1858  1.1858  0.7875  0.7875  0.7796  0.7796
  0.4163  0.4163  0.3228  0.2730

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46152.29620621
  -Hartree energ DENC   =    -78148.28876587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.75133523
  PAW double counting   =     82432.38377236   -82035.78974368
  entropy T*S    EENTRO =         0.14722158
  eigenvalues    EBANDS =     -5205.77023775
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.55304092 eV

  energy without entropy =     -846.70026250  energy(sigma->0) =     -846.60211478


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




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



 eigenvalue-minimisations  :  3417
 total energy-change (2. order) :-0.3605083E-02  (-0.3243740E-03)
 number of electron     560.0000349 magnetization 
 augmentation part       41.6650010 magnetization 

 Broyden mixing:
  rms(total) = 0.18154E-01    rms(broyden)= 0.17989E-01
  rms(prec ) = 0.24204E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1763
  3.9097  2.6070  1.8564  1.2942  1.2942  1.1100  0.9589  0.9589  0.7564  0.7564
  0.6974  0.4248  0.4248  0.3223  0.2726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46152.29620621
  -Hartree energ DENC   =    -78155.11926589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.78002939
  PAW double counting   =     82417.85311150   -82021.25586466
  entropy T*S    EENTRO =         0.14846944
  eigenvalues    EBANDS =     -5198.97650297
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.55664600 eV

  energy without entropy =     -846.70511544  energy(sigma->0) =     -846.60613582


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




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



 eigenvalue-minimisations  :  3084
 total energy-change (2. order) :-0.2093953E-02  (-0.1765110E-03)
 number of electron     560.0000349 magnetization 
 augmentation part       41.6649223 magnetization 

 Broyden mixing:
  rms(total) = 0.71786E-02    rms(broyden)= 0.71152E-02
  rms(prec ) = 0.87213E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2090
  4.3336  2.6081  2.2933  1.3675  1.3675  1.0289  1.0289  0.7613  0.7613  0.9027
  0.7250  0.7250  0.4233  0.4233  0.3223  0.2726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46152.29620621
  -Hartree energ DENC   =    -78159.53091136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.78385374
  PAW double counting   =     82451.52387435   -82054.92885791
  entropy T*S    EENTRO =         0.14830028
  eigenvalues    EBANDS =     -5194.56837626
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.55873996 eV

  energy without entropy =     -846.70704024  energy(sigma->0) =     -846.60817338


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




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



 eigenvalue-minimisations  :  3093
 total energy-change (2. order) :-0.1451577E-02  (-0.3870418E-04)
 number of electron     560.0000349 magnetization 
 augmentation part       41.6649411 magnetization 

 Broyden mixing:
  rms(total) = 0.33622E-02    rms(broyden)= 0.33227E-02
  rms(prec ) = 0.41692E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2453
  4.8931  2.6410  2.3047  1.4846  1.4846  0.8195  0.8195  1.0263  1.0263  1.0027
  0.7409  0.7409  0.7433  0.4238  0.4238  0.3223  0.2726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46152.29620621
  -Hartree energ DENC   =    -78162.10251953
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.78980196
  PAW double counting   =     82470.08769668   -82073.49523162
  entropy T*S    EENTRO =         0.14854961
  eigenvalues    EBANDS =     -5192.00186584
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.56019153 eV

  energy without entropy =     -846.70874114  energy(sigma->0) =     -846.60970807


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




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



 eigenvalue-minimisations  :  3084
 total energy-change (2. order) :-0.1069287E-02  (-0.1373282E-04)
 number of electron     560.0000349 magnetization 
 augmentation part       41.6648527 magnetization 

 Broyden mixing:
  rms(total) = 0.28338E-02    rms(broyden)= 0.28286E-02
  rms(prec ) = 0.40310E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2924
  5.7429  2.6626  2.2289  1.8531  1.2877  1.2877  1.1051  1.1051  0.7699  0.7699
  0.8195  0.8195  0.6842  0.6842  0.4237  0.4237  0.3223  0.2726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46152.29620621
  -Hartree energ DENC   =    -78163.57753274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.79054452
  PAW double counting   =     82475.96601458   -82079.37510931
  entropy T*S    EENTRO =         0.14854677
  eigenvalues    EBANDS =     -5190.52710185
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.56126082 eV

  energy without entropy =     -846.70980759  energy(sigma->0) =     -846.61077641


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




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



 eigenvalue-minimisations  :  2652
 total energy-change (2. order) :-0.6242122E-03  (-0.5630866E-05)
 number of electron     560.0000349 magnetization 
 augmentation part       41.6648647 magnetization 

 Broyden mixing:
  rms(total) = 0.30002E-02    rms(broyden)= 0.29978E-02
  rms(prec ) = 0.40942E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3249
  6.3632  2.7364  2.5221  1.7446  1.3761  1.3761  1.0271  1.0271  1.0003  1.0003
  0.7499  0.7499  0.7258  0.7258  0.6066  0.4236  0.4236  0.3223  0.2726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46152.29620621
  -Hartree energ DENC   =    -78164.43528087
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.78983575
  PAW double counting   =     82479.39812624   -82082.80789694
  entropy T*S    EENTRO =         0.14836624
  eigenvalues    EBANDS =     -5189.66841264
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.56188503 eV

  energy without entropy =     -846.71025127  energy(sigma->0) =     -846.61134044


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




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



 eigenvalue-minimisations  :  2022
 total energy-change (2. order) :-0.2851453E-03  (-0.4009296E-05)
 number of electron     560.0000349 magnetization 
 augmentation part       41.6649452 magnetization 

 Broyden mixing:
  rms(total) = 0.12312E-02    rms(broyden)= 0.12110E-02
  rms(prec ) = 0.15291E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3569
  6.6710  3.0078  2.5509  2.1440  1.4469  1.4469  1.0488  1.0488  1.0215  1.0215
  0.7444  0.7444  0.7642  0.7642  0.6775  0.5924  0.4236  0.4236  0.3223  0.2726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46152.29620621
  -Hartree energ DENC   =    -78164.85543737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.78952436
  PAW double counting   =     82482.59307436   -82086.00347028
  entropy T*S    EENTRO =         0.14826190
  eigenvalues    EBANDS =     -5189.24750035
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.56217018 eV

  energy without entropy =     -846.71043207  energy(sigma->0) =     -846.61159081


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




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



 eigenvalue-minimisations  :  2004
 total energy-change (2. order) :-0.2040577E-03  (-0.2525396E-05)
 number of electron     560.0000349 magnetization 
 augmentation part       41.6649447 magnetization 

 Broyden mixing:
  rms(total) = 0.97340E-03    rms(broyden)= 0.95605E-03
  rms(prec ) = 0.11796E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3827
  7.2160  3.1813  2.6037  2.2901  1.3706  1.3706  1.2053  1.2053  0.9927  0.9927
  0.9935  0.7453  0.7453  0.7320  0.7320  0.7009  0.4237  0.4237  0.3223  0.2726
  0.5180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46152.29620621
  -Hartree energ DENC   =    -78165.03137178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.78902664
  PAW double counting   =     82481.67750400   -82085.08806843
  entropy T*S    EENTRO =         0.14817976
  eigenvalues    EBANDS =     -5189.07102163
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.56237424 eV

  energy without entropy =     -846.71055400  energy(sigma->0) =     -846.61176749


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




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



 eigenvalue-minimisations  :  1977
 total energy-change (2. order) :-0.9490446E-04  (-0.1054668E-05)
 number of electron     560.0000349 magnetization 
 augmentation part       41.6649583 magnetization 

 Broyden mixing:
  rms(total) = 0.95456E-03    rms(broyden)= 0.95258E-03
  rms(prec ) = 0.12036E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3716
  7.2250  3.1938  2.5953  2.3103  1.5282  1.3463  1.3463  1.2092  1.0009  1.0009
  1.0393  0.7550  0.7550  0.7721  0.7721  0.6798  0.6798  0.4236  0.4236  0.2726
  0.3223  0.5243

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46152.29620621
  -Hartree energ DENC   =    -78165.14764552
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.78919290
  PAW double counting   =     82480.42091477   -82083.83126548
  entropy T*S    EENTRO =         0.14812034
  eigenvalues    EBANDS =     -5188.95516335
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.56246914 eV

  energy without entropy =     -846.71058948  energy(sigma->0) =     -846.61184258


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




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



 eigenvalue-minimisations  :  2004
 total energy-change (2. order) :-0.2908849E-04  (-0.2972133E-06)
 number of electron     560.0000349 magnetization 
 augmentation part       41.6649595 magnetization 

 Broyden mixing:
  rms(total) = 0.10082E-02    rms(broyden)= 0.10079E-02
  rms(prec ) = 0.12992E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4211
  7.4281  3.3983  2.5878  2.5878  1.9885  1.4563  1.4563  1.0746  1.0746  1.0601
  1.0601  0.9645  0.9645  0.7556  0.7556  0.7165  0.7165  0.6746  0.4236  0.4236
  0.2726  0.3223  0.5223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46152.29620621
  -Hartree energ DENC   =    -78165.16887603
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.78928343
  PAW double counting   =     82479.61396373   -82083.02409916
  entropy T*S    EENTRO =         0.14810883
  eigenvalues    EBANDS =     -5188.93425622
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.56249823 eV

  energy without entropy =     -846.71060706  energy(sigma->0) =     -846.61186784


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




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



 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.2904344E-04  (-0.3463327E-06)
 number of electron     560.0000349 magnetization 
 augmentation part       41.6649350 magnetization 

 Broyden mixing:
  rms(total) = 0.39647E-03    rms(broyden)= 0.39262E-03
  rms(prec ) = 0.49244E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4543
  7.9201  3.9204  2.5634  2.5634  2.2375  1.4377  1.4377  1.1123  1.1123  1.1239
  1.1239  1.0413  0.7549  0.7549  0.8307  0.8307  0.7359  0.7359  0.7002  0.4236
  0.4236  0.2726  0.3223  0.5231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46152.29620621
  -Hartree energ DENC   =    -78165.20227815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.78968609
  PAW double counting   =     82478.73237290   -82082.14241687
  entropy T*S    EENTRO =         0.14811347
  eigenvalues    EBANDS =     -5188.90138191
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.56252727 eV

  energy without entropy =     -846.71064074  energy(sigma->0) =     -846.61189843


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




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



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.8533636E-05  (-0.2338107E-06)
 number of electron     560.0000349 magnetization 
 augmentation part       41.6649350 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46152.29620621
  -Hartree energ DENC   =    -78165.21626150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.78978808
  PAW double counting   =     82478.80086842   -82082.21096607
  entropy T*S    EENTRO =         0.14810977
  eigenvalues    EBANDS =     -5188.88745170
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.56253581 eV

  energy without entropy =     -846.71064558  energy(sigma->0) =     -846.61190573


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




 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 -90.0900       2 -90.1064       3 -90.1243       4 -89.9139       5 -89.9715
       6 -90.1002       7 -90.2802       8 -90.0387       9 -90.0615      10 -89.6210
      11 -89.9134      12 -90.2148      13 -90.0979      14 -90.0128      15 -90.2166
      16 -90.0658      17 -90.9589      18 -89.9178      19 -90.1874      20 -90.0678
      21 -90.2427      22 -90.0129      23 -89.9924      24 -90.5155      25 -89.9187
      26 -90.3411      27 -90.0787      28 -91.0601      29 -90.6475      30 -90.4044
      31 -90.1748      32 -75.4676      33 -76.0853      34 -75.9808      35 -76.0126
      36 -76.4631      37 -75.9387      38 -75.9760      39 -75.6366      40 -75.9799
      41 -76.1318      42 -76.0015      43 -75.7304      44 -75.9665      45 -76.2446
      46 -75.9401      47 -76.4709      48 -75.4499      49 -75.9343      50 -75.9359
      51 -75.8020      52 -76.4501      53 -76.0450      54 -75.9929      55 -76.1061
      56 -75.9875      57 -76.0977      58 -75.9975      59 -76.1480      60 -75.9345
      61 -75.9027      62 -76.3292      63 -75.4561      64 -76.2590      65 -75.9412
      66 -76.6968      67 -76.4961      68 -76.2003      69 -75.9419      70 -76.3927
      71 -75.9995      72 -76.1846      73 -75.9932      74 -76.3339      75 -76.0089
      76 -76.5386      77 -76.0598      78 -76.2008      79 -75.4542      80 -75.8819
      81 -75.9224      82 -76.4070      83 -76.5010      84 -75.9911      85 -75.9707
      86 -76.7218      87 -76.0091      88 -76.3150      89 -76.0055      90 -76.2300
      91 -75.9455      92 -75.9825      93 -75.9606      94 -75.8549      95 -76.2171
      96 -76.2008      97 -76.1435      98 -76.1352      99 -75.7118     100 -75.7216
     101 -76.0572     102 -38.9478     103 -40.6946     104 -38.9610     105 -40.6737
     106 -38.9301     107 -40.7217     108 -38.9485     109 -40.7278     110 -40.2161
     111 -40.2177     112 -40.4302     113 -39.9796     114 -39.7411     115 -40.0249
     116 -40.5167     117 -40.0329
 
 
 
 E-fermi :  -2.2977     XC(G=0):  -6.1309     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.2019      2.00000
      2     -21.6766      2.00000
      3     -21.6257      2.00000
      4     -21.5206      2.00000
      5     -21.4907      2.00000
      6     -21.3750      2.00000
      7     -21.3665      2.00000
      8     -21.3397      2.00000
      9     -21.3089      2.00000
     10     -21.2720      2.00000
     11     -21.2634      2.00000
     12     -21.2455      2.00000
     13     -21.1741      2.00000
     14     -21.1026      2.00000
     15     -21.0178      2.00000
     16     -20.9564      2.00000
     17     -20.9115      2.00000
     18     -20.9043      2.00000
     19     -20.8363      2.00000
     20     -20.8104      2.00000
     21     -20.7651      2.00000
     22     -20.7585      2.00000
     23     -20.7424      2.00000
     24     -20.6853      2.00000
     25     -20.5888      2.00000
     26     -20.5255      2.00000
     27     -20.4394      2.00000
     28     -20.4034      2.00000
     29     -20.3367      2.00000
     30     -20.3190      2.00000
     31     -20.3019      2.00000
     32     -20.2704      2.00000
     33     -20.2571      2.00000
     34     -20.1898      2.00000
     35     -20.1864      2.00000
     36     -20.1098      2.00000
     37     -20.0971      2.00000
     38     -20.0765      2.00000
     39     -20.0472      2.00000
     40     -20.0257      2.00000
     41     -19.9758      2.00000
     42     -19.9496      2.00000
     43     -19.9282      2.00000
     44     -19.8887      2.00000
     45     -19.8671      2.00000
     46     -19.8297      2.00000
     47     -19.8081      2.00000
     48     -19.7944      2.00000
     49     -19.7816      2.00000
     50     -19.7380      2.00000
     51     -19.7237      2.00000
     52     -19.7158      2.00000
     53     -19.6985      2.00000
     54     -19.6791      2.00000
     55     -19.6637      2.00000
     56     -19.6596      2.00000
     57     -19.6531      2.00000
     58     -19.6383      2.00000
     59     -19.6304      2.00000
     60     -19.6297      2.00000
     61     -19.6214      2.00000
     62     -19.6120      2.00000
     63     -19.6083      2.00000
     64     -19.5903      2.00000
     65     -19.5765      2.00000
     66     -19.5606      2.00000
     67     -19.5445      2.00000
     68     -19.5394      2.00000
     69     -19.5322      2.00000
     70     -19.3908      2.00000
     71     -11.5248      2.00000
     72     -11.0912      2.00000
     73     -11.0083      2.00000
     74     -10.7575      2.00000
     75     -10.7494      2.00000
     76     -10.7110      2.00000
     77     -10.6889      2.00000
     78     -10.6500      2.00000
     79     -10.6167      2.00000
     80     -10.4747      2.00000
     81     -10.3236      2.00000
     82      -9.9599      2.00000
     83      -9.9445      2.00000
     84      -9.8819      2.00000
     85      -9.7764      2.00000
     86      -9.7615      2.00000
     87      -9.7401      2.00000
     88      -9.6797      2.00000
     89      -9.6731      2.00000
     90      -9.5679      2.00000
     91      -9.5512      2.00000
     92      -9.2610      2.00000
     93      -9.0077      2.00000
     94      -8.8932      2.00000
     95      -8.8584      2.00000
     96      -8.7898      2.00000
     97      -8.7334      2.00000
     98      -8.7157      2.00000
     99      -8.6162      2.00000
    100      -8.5697      2.00000
    101      -8.5452      2.00000
    102      -8.4983      2.00000
    103      -8.4080      2.00000
    104      -8.3496      2.00000
    105      -8.2888      2.00000
    106      -8.2390      2.00000
    107      -8.2025      2.00000
    108      -8.1014      2.00000
    109      -8.0203      2.00000
    110      -8.0109      2.00000
    111      -7.9983      2.00000
    112      -7.9806      2.00000
    113      -7.8944      2.00000
    114      -7.8730      2.00000
    115      -7.8657      2.00000
    116      -7.8225      2.00000
    117      -7.8099      2.00000
    118      -7.7933      2.00000
    119      -7.7429      2.00000
    120      -7.7139      2.00000
    121      -7.6865      2.00000
    122      -7.6398      2.00000
    123      -7.6365      2.00000
    124      -7.5962      2.00000
    125      -7.5531      2.00000
    126      -7.5244      2.00000
    127      -7.5033      2.00000
    128      -7.4682      2.00000
    129      -7.4534      2.00000
    130      -7.4402      2.00000
    131      -7.3934      2.00000
    132      -7.3875      2.00000
    133      -7.3416      2.00000
    134      -7.3246      2.00000
    135      -7.3227      2.00000
    136      -7.2297      2.00000
    137      -7.1802      2.00000
    138      -7.1562      2.00000
    139      -6.9583      2.00000
    140      -6.8636      2.00000
    141      -6.7188      2.00000
    142      -6.3478      2.00000
    143      -6.0588      2.00000
    144      -5.8076      2.00000
    145      -5.7324      2.00000
    146      -5.6548      2.00000
    147      -5.6523      2.00000
    148      -5.5743      2.00000
    149      -5.4965      2.00000
    150      -5.4709      2.00000
    151      -5.4158      2.00000
    152      -5.3999      2.00000
    153      -5.3771      2.00000
    154      -5.3415      2.00000
    155      -5.3256      2.00000
    156      -5.2841      2.00000
    157      -5.2647      2.00000
    158      -5.2614      2.00000
    159      -5.2361      2.00000
    160      -5.2082      2.00000
    161      -5.1877      2.00000
    162      -5.1466      2.00000
    163      -5.1299      2.00000
    164      -5.1165      2.00000
    165      -5.1011      2.00000
    166      -5.0829      2.00000
    167      -5.0320      2.00000
    168      -4.9864      2.00000
    169      -4.9530      2.00000
    170      -4.9253      2.00000
    171      -4.9012      2.00000
    172      -4.8834      2.00000
    173      -4.8780      2.00000
    174      -4.8352      2.00000
    175      -4.8185      2.00000
    176      -4.8038      2.00000
    177      -4.7774      2.00000
    178      -4.7485      2.00000
    179      -4.7035      2.00000
    180      -4.6926      2.00000
    181      -4.6639      2.00000
    182      -4.6368      2.00000
    183      -4.6299      2.00000
    184      -4.6219      2.00000
    185      -4.5744      2.00000
    186      -4.5564      2.00000
    187      -4.5421      2.00000
    188      -4.5307      2.00000
    189      -4.5300      2.00000
    190      -4.5086      2.00000
    191      -4.4950      2.00000
    192      -4.4317      2.00000
    193      -4.4248      2.00000
    194      -4.4054      2.00000
    195      -4.3950      2.00000
    196      -4.3882      2.00000
    197      -4.3349      2.00000
    198      -4.3283      2.00000
    199      -4.3202      2.00000
    200      -4.2719      2.00000
    201      -4.2376      2.00000
    202      -4.1978      2.00000
    203      -4.1724      2.00000
    204      -4.1524      2.00000
    205      -4.1367      2.00000
    206      -4.1197      2.00000
    207      -4.1022      2.00000
    208      -4.0738      2.00000
    209      -4.0557      2.00000
    210      -4.0350      2.00000
    211      -4.0304      2.00000
    212      -4.0081      2.00000
    213      -3.9702      2.00000
    214      -3.9056      2.00000
    215      -3.8722      2.00000
    216      -3.8571      2.00000
    217      -3.8401      2.00000
    218      -3.8012      2.00000
    219      -3.7751      2.00000
    220      -3.7652      2.00000
    221      -3.7519      2.00000
    222      -3.7284      2.00000
    223      -3.7095      2.00000
    224      -3.6857      2.00000
    225      -3.6514      2.00000
    226      -3.6183      2.00000
    227      -3.6067      2.00000
    228      -3.5837      2.00000
    229      -3.5746      2.00000
    230      -3.5671      2.00000
    231      -3.5516      2.00000
    232      -3.5454      2.00000
    233      -3.5334      2.00000
    234      -3.4881      2.00000
    235      -3.4680      2.00000
    236      -3.4166      2.00000
    237      -3.4136      2.00000
    238      -3.4004      2.00000
    239      -3.3778      2.00000
    240      -3.3602      2.00000
    241      -3.3535      2.00000
    242      -3.3090      2.00000
    243      -3.2882      2.00000
    244      -3.2731      2.00000
    245      -3.2419      2.00000
    246      -3.2130      2.00000
    247      -3.1840      2.00000
    248      -3.1602      2.00000
    249      -3.1503      2.00000
    250      -3.1447      2.00000
    251      -3.1157      2.00000
    252      -3.1140      2.00000
    253      -3.0743      2.00000
    254      -3.0485      2.00000
    255      -3.0327      2.00000
    256      -3.0016      2.00001
    257      -2.9889      2.00001
    258      -2.9548      2.00003
    259      -2.9521      2.00004
    260      -2.9367      2.00006
    261      -2.9311      2.00007
    262      -2.8930      2.00021
    263      -2.8756      2.00034
    264      -2.8564      2.00057
    265      -2.8451      2.00075
    266      -2.8020      2.00210
    267      -2.7496      2.00633
    268      -2.7376      2.00797
    269      -2.6913      2.01772
    270      -2.6620      2.02725
    271      -2.6530      2.03070
    272      -2.5951      2.05645
    273      -2.5428      2.07092
    274      -2.5326      2.07008
    275      -2.5000      2.05256
    276      -2.4878      2.03836
    277      -2.4499      1.95858
    278      -2.4235      1.86530
    279      -2.3951      1.72536
    280      -2.3882      1.68576
    281       2.7036     -0.00000
    282       3.1149      0.00000
    283       3.6572      0.00000
    284       4.0479      0.00000
    285       4.3701      0.00000
    286       4.3871      0.00000
    287       4.4802      0.00000
    288       4.5809      0.00000
    289       4.6696      0.00000
    290       4.8458      0.00000
    291       4.9951      0.00000
    292       5.0744      0.00000
    293       5.1062      0.00000
    294       5.2472      0.00000
    295       5.2992      0.00000
    296       5.3496      0.00000
    297       5.3941      0.00000
    298       5.4542      0.00000
    299       5.5139      0.00000
    300       5.5561      0.00000
    301       5.5808      0.00000
    302       5.7368      0.00000
    303       5.7811      0.00000
    304       5.8252      0.00000
    305       5.8888      0.00000
    306       5.9517      0.00000
    307       6.0223      0.00000
    308       6.1280      0.00000
    309       6.1479      0.00000
    310       6.2294      0.00000
    311       6.2395      0.00000
    312       6.2829      0.00000
    313       6.3274      0.00000
    314       6.3797      0.00000
    315       6.4246      0.00000
    316       6.4390      0.00000
    317       6.4709      0.00000
    318       6.4969      0.00000
    319       6.5445      0.00000
    320       6.5721      0.00000
    321       6.6189      0.00000
    322       6.6196      0.00000
    323       6.6456      0.00000
    324       6.7104      0.00000
    325       6.7311      0.00000
    326       6.7811      0.00000
    327       6.7986      0.00000
    328       6.8268      0.00000
    329       6.8614      0.00000
    330       6.8900      0.00000
    331       6.9135      0.00000
    332       6.9463      0.00000
    333       6.9643      0.00000
    334       7.0062      0.00000
    335       7.0263      0.00000
    336       7.0773      0.00000
    337       7.1082      0.00000
    338       7.1258      0.00000
    339       7.1531      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1833      2.00000
      2     -21.7172      2.00000
      3     -21.5854      2.00000
      4     -21.5225      2.00000
      5     -21.4538      2.00000
      6     -21.4393      2.00000
      7     -21.4044      2.00000
      8     -21.3381      2.00000
      9     -21.2681      2.00000
     10     -21.2510      2.00000
     11     -21.2256      2.00000
     12     -21.1857      2.00000
     13     -21.1505      2.00000
     14     -21.1297      2.00000
     15     -21.1154      2.00000
     16     -21.0880      2.00000
     17     -21.0241      2.00000
     18     -20.9806      2.00000
     19     -20.8130      2.00000
     20     -20.7651      2.00000
     21     -20.7317      2.00000
     22     -20.7231      2.00000
     23     -20.6621      2.00000
     24     -20.6234      2.00000
     25     -20.4938      2.00000
     26     -20.4759      2.00000
     27     -20.4512      2.00000
     28     -20.4223      2.00000
     29     -20.4122      2.00000
     30     -20.3678      2.00000
     31     -20.2720      2.00000
     32     -20.2504      2.00000
     33     -20.2154      2.00000
     34     -20.1679      2.00000
     35     -20.1460      2.00000
     36     -20.1442      2.00000
     37     -20.1254      2.00000
     38     -20.0601      2.00000
     39     -20.0203      2.00000
     40     -20.0119      2.00000
     41     -19.9661      2.00000
     42     -19.9254      2.00000
     43     -19.9053      2.00000
     44     -19.8799      2.00000
     45     -19.8633      2.00000
     46     -19.8384      2.00000
     47     -19.8248      2.00000
     48     -19.7968      2.00000
     49     -19.7768      2.00000
     50     -19.7670      2.00000
     51     -19.7488      2.00000
     52     -19.7147      2.00000
     53     -19.7042      2.00000
     54     -19.6962      2.00000
     55     -19.6775      2.00000
     56     -19.6614      2.00000
     57     -19.6527      2.00000
     58     -19.6413      2.00000
     59     -19.6404      2.00000
     60     -19.6340      2.00000
     61     -19.6312      2.00000
     62     -19.6229      2.00000
     63     -19.6186      2.00000
     64     -19.6040      2.00000
     65     -19.5897      2.00000
     66     -19.5620      2.00000
     67     -19.5422      2.00000
     68     -19.5396      2.00000
     69     -19.5358      2.00000
     70     -19.3877      2.00000
     71     -11.2949      2.00000
     72     -11.2040      2.00000
     73     -10.9948      2.00000
     74     -10.8929      2.00000
     75     -10.8452      2.00000
     76     -10.6774      2.00000
     77     -10.5152      2.00000
     78     -10.4907      2.00000
     79     -10.4467      2.00000
     80     -10.4092      2.00000
     81     -10.3686      2.00000
     82     -10.3288      2.00000
     83     -10.2933      2.00000
     84     -10.1715      2.00000
     85      -9.8447      2.00000
     86      -9.7920      2.00000
     87      -9.7798      2.00000
     88      -9.6621      2.00000
     89      -9.3295      2.00000
     90      -9.1522      2.00000
     91      -9.1219      2.00000
     92      -9.0640      2.00000
     93      -9.0540      2.00000
     94      -9.0228      2.00000
     95      -8.9936      2.00000
     96      -8.9150      2.00000
     97      -8.8834      2.00000
     98      -8.7845      2.00000
     99      -8.7248      2.00000
    100      -8.6838      2.00000
    101      -8.5736      2.00000
    102      -8.5114      2.00000
    103      -8.3830      2.00000
    104      -8.3408      2.00000
    105      -8.2710      2.00000
    106      -8.2037      2.00000
    107      -8.1477      2.00000
    108      -8.0940      2.00000
    109      -8.0442      2.00000
    110      -8.0147      2.00000
    111      -8.0070      2.00000
    112      -7.9979      2.00000
    113      -7.9292      2.00000
    114      -7.8589      2.00000
    115      -7.8343      2.00000
    116      -7.8122      2.00000
    117      -7.8037      2.00000
    118      -7.7612      2.00000
    119      -7.7352      2.00000
    120      -7.6942      2.00000
    121      -7.6601      2.00000
    122      -7.5942      2.00000
    123      -7.5922      2.00000
    124      -7.5550      2.00000
    125      -7.5493      2.00000
    126      -7.5353      2.00000
    127      -7.5003      2.00000
    128      -7.4854      2.00000
    129      -7.4640      2.00000
    130      -7.4359      2.00000
    131      -7.4008      2.00000
    132      -7.3765      2.00000
    133      -7.3693      2.00000
    134      -7.3428      2.00000
    135      -7.3291      2.00000
    136      -7.2818      2.00000
    137      -7.2380      2.00000
    138      -7.1971      2.00000
    139      -6.9198      2.00000
    140      -6.8560      2.00000
    141      -6.7036      2.00000
    142      -6.3978      2.00000
    143      -5.9836      2.00000
    144      -5.8459      2.00000
    145      -5.7062      2.00000
    146      -5.6953      2.00000
    147      -5.6866      2.00000
    148      -5.5773      2.00000
    149      -5.5437      2.00000
    150      -5.4429      2.00000
    151      -5.4381      2.00000
    152      -5.4026      2.00000
    153      -5.3776      2.00000
    154      -5.3529      2.00000
    155      -5.2985      2.00000
    156      -5.2677      2.00000
    157      -5.2155      2.00000
    158      -5.2077      2.00000
    159      -5.1887      2.00000
    160      -5.1743      2.00000
    161      -5.1548      2.00000
    162      -5.1275      2.00000
    163      -5.1107      2.00000
    164      -5.0827      2.00000
    165      -5.0602      2.00000
    166      -5.0583      2.00000
    167      -5.0332      2.00000
    168      -5.0074      2.00000
    169      -4.9678      2.00000
    170      -4.9560      2.00000
    171      -4.9381      2.00000
    172      -4.9161      2.00000
    173      -4.9116      2.00000
    174      -4.8842      2.00000
    175      -4.8703      2.00000
    176      -4.8386      2.00000
    177      -4.8300      2.00000
    178      -4.7474      2.00000
    179      -4.7308      2.00000
    180      -4.7111      2.00000
    181      -4.6877      2.00000
    182      -4.6572      2.00000
    183      -4.6219      2.00000
    184      -4.5989      2.00000
    185      -4.5815      2.00000
    186      -4.5510      2.00000
    187      -4.5493      2.00000
    188      -4.5187      2.00000
    189      -4.5062      2.00000
    190      -4.4632      2.00000
    191      -4.4622      2.00000
    192      -4.4343      2.00000
    193      -4.4174      2.00000
    194      -4.3939      2.00000
    195      -4.3806      2.00000
    196      -4.3588      2.00000
    197      -4.3197      2.00000
    198      -4.2793      2.00000
    199      -4.2683      2.00000
    200      -4.2609      2.00000
    201      -4.2381      2.00000
    202      -4.1942      2.00000
    203      -4.1690      2.00000
    204      -4.1205      2.00000
    205      -4.1065      2.00000
    206      -4.0861      2.00000
    207      -4.0786      2.00000
    208      -4.0372      2.00000
    209      -4.0282      2.00000
    210      -4.0026      2.00000
    211      -3.9864      2.00000
    212      -3.9567      2.00000
    213      -3.9505      2.00000
    214      -3.9362      2.00000
    215      -3.9208      2.00000
    216      -3.8979      2.00000
    217      -3.8691      2.00000
    218      -3.8360      2.00000
    219      -3.7931      2.00000
    220      -3.7859      2.00000
    221      -3.7684      2.00000
    222      -3.7531      2.00000
    223      -3.7293      2.00000
    224      -3.7162      2.00000
    225      -3.7038      2.00000
    226      -3.6645      2.00000
    227      -3.6578      2.00000
    228      -3.6179      2.00000
    229      -3.6053      2.00000
    230      -3.5933      2.00000
    231      -3.5625      2.00000
    232      -3.5622      2.00000
    233      -3.5438      2.00000
    234      -3.5038      2.00000
    235      -3.4887      2.00000
    236      -3.4543      2.00000
    237      -3.4313      2.00000
    238      -3.4154      2.00000
    239      -3.3894      2.00000
    240      -3.3771      2.00000
    241      -3.3433      2.00000
    242      -3.2738      2.00000
    243      -3.2452      2.00000
    244      -3.2406      2.00000
    245      -3.2211      2.00000
    246      -3.2056      2.00000
    247      -3.1796      2.00000
    248      -3.1642      2.00000
    249      -3.1505      2.00000
    250      -3.1351      2.00000
    251      -3.1025      2.00000
    252      -3.0639      2.00000
    253      -3.0591      2.00000
    254      -3.0412      2.00000
    255      -3.0108      2.00001
    256      -2.9964      2.00001
    257      -2.9752      2.00002
    258      -2.9624      2.00003
    259      -2.9381      2.00006
    260      -2.9191      2.00010
    261      -2.9109      2.00013
    262      -2.8863      2.00026
    263      -2.8643      2.00046
    264      -2.8378      2.00090
    265      -2.8069      2.00188
    266      -2.7968      2.00236
    267      -2.7634      2.00481
    268      -2.7161      2.01176
    269      -2.7069      2.01376
    270      -2.6919      2.01755
    271      -2.6012      2.05376
    272      -2.5989      2.05478
    273      -2.5747      2.06462
    274      -2.5334      2.07021
    275      -2.5174      2.06511
    276      -2.4887      2.03951
    277      -2.4832      2.03168
    278      -2.4611      1.98856
    279      -2.4395      1.92604
    280      -2.4052      1.77970
    281       2.9783     -0.00000
    282       3.5244      0.00000
    283       3.6134      0.00000
    284       3.7726      0.00000
    285       4.0498      0.00000
    286       4.2308      0.00000
    287       4.4608      0.00000
    288       4.6552      0.00000
    289       4.7136      0.00000
    290       4.7498      0.00000
    291       4.7885      0.00000
    292       4.8918      0.00000
    293       5.0531      0.00000
    294       5.1166      0.00000
    295       5.1864      0.00000
    296       5.2847      0.00000
    297       5.4704      0.00000
    298       5.5705      0.00000
    299       5.6372      0.00000
    300       5.6471      0.00000
    301       5.7606      0.00000
    302       5.7884      0.00000
    303       5.8344      0.00000
    304       5.9090      0.00000
    305       5.9623      0.00000
    306       6.0009      0.00000
    307       6.0383      0.00000
    308       6.1198      0.00000
    309       6.1789      0.00000
    310       6.2184      0.00000
    311       6.2251      0.00000
    312       6.2544      0.00000
    313       6.2922      0.00000
    314       6.3526      0.00000
    315       6.4277      0.00000
    316       6.4666      0.00000
    317       6.4858      0.00000
    318       6.5552      0.00000
    319       6.5874      0.00000
    320       6.6100      0.00000
    321       6.6690      0.00000
    322       6.6816      0.00000
    323       6.7069      0.00000
    324       6.7521      0.00000
    325       6.7772      0.00000
    326       6.7957      0.00000
    327       6.8294      0.00000
    328       6.8550      0.00000
    329       6.8756      0.00000
    330       6.9035      0.00000
    331       6.9311      0.00000
    332       6.9440      0.00000
    333       6.9716      0.00000
    334       6.9943      0.00000
    335       7.0276      0.00000
    336       7.0387      0.00000
    337       7.0690      0.00000
    338       7.1296      0.00000
    339       7.1713      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.1896      2.00000
      2     -21.6689      2.00000
      3     -21.5775      2.00000
      4     -21.5345      2.00000
      5     -21.4930      2.00000
      6     -21.4490      2.00000
      7     -21.4283      2.00000
      8     -21.2972      2.00000
      9     -21.2359      2.00000
     10     -21.2252      2.00000
     11     -21.2142      2.00000
     12     -21.2079      2.00000
     13     -21.1817      2.00000
     14     -21.1198      2.00000
     15     -21.1151      2.00000
     16     -21.1041      2.00000
     17     -21.1022      2.00000
     18     -20.9222      2.00000
     19     -20.8298      2.00000
     20     -20.8086      2.00000
     21     -20.7554      2.00000
     22     -20.6827      2.00000
     23     -20.6438      2.00000
     24     -20.5510      2.00000
     25     -20.5134      2.00000
     26     -20.4842      2.00000
     27     -20.4651      2.00000
     28     -20.4152      2.00000
     29     -20.3954      2.00000
     30     -20.3819      2.00000
     31     -20.2974      2.00000
     32     -20.2394      2.00000
     33     -20.2012      2.00000
     34     -20.1904      2.00000
     35     -20.1881      2.00000
     36     -20.1786      2.00000
     37     -20.0988      2.00000
     38     -20.0467      2.00000
     39     -20.0214      2.00000
     40     -19.9891      2.00000
     41     -19.9508      2.00000
     42     -19.9263      2.00000
     43     -19.9053      2.00000
     44     -19.8822      2.00000
     45     -19.8497      2.00000
     46     -19.8359      2.00000
     47     -19.8047      2.00000
     48     -19.8002      2.00000
     49     -19.7673      2.00000
     50     -19.7427      2.00000
     51     -19.7232      2.00000
     52     -19.7103      2.00000
     53     -19.7018      2.00000
     54     -19.6944      2.00000
     55     -19.6735      2.00000
     56     -19.6595      2.00000
     57     -19.6546      2.00000
     58     -19.6511      2.00000
     59     -19.6414      2.00000
     60     -19.6338      2.00000
     61     -19.6128      2.00000
     62     -19.6063      2.00000
     63     -19.6008      2.00000
     64     -19.5980      2.00000
     65     -19.5969      2.00000
     66     -19.5877      2.00000
     67     -19.5850      2.00000
     68     -19.5809      2.00000
     69     -19.5604      2.00000
     70     -19.3866      2.00000
     71     -11.3239      2.00000
     72     -11.2577      2.00000
     73     -11.0285      2.00000
     74     -10.9069      2.00000
     75     -10.7069      2.00000
     76     -10.6329      2.00000
     77     -10.5356      2.00000
     78     -10.4495      2.00000
     79     -10.4177      2.00000
     80     -10.3608      2.00000
     81     -10.3547      2.00000
     82     -10.3450      2.00000
     83     -10.3063      2.00000
     84     -10.2523      2.00000
     85      -9.9065      2.00000
     86      -9.8892      2.00000
     87      -9.6847      2.00000
     88      -9.6542      2.00000
     89      -9.2817      2.00000
     90      -9.1432      2.00000
     91      -9.1229      2.00000
     92      -9.0785      2.00000
     93      -9.0365      2.00000
     94      -9.0328      2.00000
     95      -8.9734      2.00000
     96      -8.9637      2.00000
     97      -8.9024      2.00000
     98      -8.7195      2.00000
     99      -8.6396      2.00000
    100      -8.4910      2.00000
    101      -8.4583      2.00000
    102      -8.4384      2.00000
    103      -8.4105      2.00000
    104      -8.3845      2.00000
    105      -8.3639      2.00000
    106      -8.2907      2.00000
    107      -8.2651      2.00000
    108      -8.2421      2.00000
    109      -8.2038      2.00000
    110      -8.0852      2.00000
    111      -8.0063      2.00000
    112      -7.9486      2.00000
    113      -7.9308      2.00000
    114      -7.8663      2.00000
    115      -7.8405      2.00000
    116      -7.8087      2.00000
    117      -7.7786      2.00000
    118      -7.7706      2.00000
    119      -7.7171      2.00000
    120      -7.6638      2.00000
    121      -7.6459      2.00000
    122      -7.6206      2.00000
    123      -7.5870      2.00000
    124      -7.5664      2.00000
    125      -7.5500      2.00000
    126      -7.5288      2.00000
    127      -7.5263      2.00000
    128      -7.5092      2.00000
    129      -7.4539      2.00000
    130      -7.4382      2.00000
    131      -7.4150      2.00000
    132      -7.3939      2.00000
    133      -7.3879      2.00000
    134      -7.3263      2.00000
    135      -7.2820      2.00000
    136      -7.2707      2.00000
    137      -7.2402      2.00000
    138      -7.1624      2.00000
    139      -6.9579      2.00000
    140      -6.8590      2.00000
    141      -6.7239      2.00000
    142      -6.3430      2.00000
    143      -6.0125      2.00000
    144      -5.8206      2.00000
    145      -5.6742      2.00000
    146      -5.6253      2.00000
    147      -5.5089      2.00000
    148      -5.4877      2.00000
    149      -5.4824      2.00000
    150      -5.4501      2.00000
    151      -5.4115      2.00000
    152      -5.4021      2.00000
    153      -5.3771      2.00000
    154      -5.3708      2.00000
    155      -5.3464      2.00000
    156      -5.3145      2.00000
    157      -5.2996      2.00000
    158      -5.2831      2.00000
    159      -5.2272      2.00000
    160      -5.2041      2.00000
    161      -5.1800      2.00000
    162      -5.1443      2.00000
    163      -5.0956      2.00000
    164      -5.0866      2.00000
    165      -5.0463      2.00000
    166      -5.0333      2.00000
    167      -5.0148      2.00000
    168      -4.9903      2.00000
    169      -4.9492      2.00000
    170      -4.9415      2.00000
    171      -4.9233      2.00000
    172      -4.9024      2.00000
    173      -4.8901      2.00000
    174      -4.8833      2.00000
    175      -4.8267      2.00000
    176      -4.7930      2.00000
    177      -4.7735      2.00000
    178      -4.7421      2.00000
    179      -4.7347      2.00000
    180      -4.7026      2.00000
    181      -4.6836      2.00000
    182      -4.6717      2.00000
    183      -4.6442      2.00000
    184      -4.6328      2.00000
    185      -4.5972      2.00000
    186      -4.5947      2.00000
    187      -4.5791      2.00000
    188      -4.5645      2.00000
    189      -4.5353      2.00000
    190      -4.5147      2.00000
    191      -4.4855      2.00000
    192      -4.4529      2.00000
    193      -4.4313      2.00000
    194      -4.4005      2.00000
    195      -4.3920      2.00000
    196      -4.3629      2.00000
    197      -4.3322      2.00000
    198      -4.3169      2.00000
    199      -4.2813      2.00000
    200      -4.2385      2.00000
    201      -4.2063      2.00000
    202      -4.1801      2.00000
    203      -4.1393      2.00000
    204      -4.1257      2.00000
    205      -4.0974      2.00000
    206      -4.0726      2.00000
    207      -4.0687      2.00000
    208      -4.0427      2.00000
    209      -4.0345      2.00000
    210      -4.0150      2.00000
    211      -3.9958      2.00000
    212      -3.9644      2.00000
    213      -3.9388      2.00000
    214      -3.9193      2.00000
    215      -3.9100      2.00000
    216      -3.8962      2.00000
    217      -3.8500      2.00000
    218      -3.8438      2.00000
    219      -3.8210      2.00000
    220      -3.7925      2.00000
    221      -3.7844      2.00000
    222      -3.7473      2.00000
    223      -3.7370      2.00000
    224      -3.7243      2.00000
    225      -3.6700      2.00000
    226      -3.6591      2.00000
    227      -3.6565      2.00000
    228      -3.6185      2.00000
    229      -3.5976      2.00000
    230      -3.5727      2.00000
    231      -3.5403      2.00000
    232      -3.5377      2.00000
    233      -3.5235      2.00000
    234      -3.4970      2.00000
    235      -3.4455      2.00000
    236      -3.4329      2.00000
    237      -3.4166      2.00000
    238      -3.4119      2.00000
    239      -3.3420      2.00000
    240      -3.3312      2.00000
    241      -3.3082      2.00000
    242      -3.2682      2.00000
    243      -3.2573      2.00000
    244      -3.2412      2.00000
    245      -3.2035      2.00000
    246      -3.2015      2.00000
    247      -3.1872      2.00000
    248      -3.1811      2.00000
    249      -3.1438      2.00000
    250      -3.1349      2.00000
    251      -3.1282      2.00000
    252      -3.1033      2.00000
    253      -3.0852      2.00000
    254      -3.0796      2.00000
    255      -3.0455      2.00000
    256      -3.0380      2.00000
    257      -3.0057      2.00001
    258      -2.9764      2.00002
    259      -2.9594      2.00003
    260      -2.9451      2.00005
    261      -2.8973      2.00019
    262      -2.8839      2.00027
    263      -2.8610      2.00050
    264      -2.8443      2.00077
    265      -2.8187      2.00143
    266      -2.7954      2.00244
    267      -2.7759      2.00372
    268      -2.7328      2.00871
    269      -2.7221      2.01058
    270      -2.6814      2.02061
    271      -2.6196      2.04529
    272      -2.5985      2.05496
    273      -2.5917      2.05793
    274      -2.5386      2.07078
    275      -2.5093      2.06025
    276      -2.5003      2.05279
    277      -2.4448      1.94325
    278      -2.4227      1.86187
    279      -2.4189      1.84535
    280      -2.4108      1.80785
    281       3.2023      0.00000
    282       3.3685      0.00000
    283       3.5888      0.00000
    284       3.6091      0.00000
    285       4.1043      0.00000
    286       4.2249      0.00000
    287       4.3760      0.00000
    288       4.6190      0.00000
    289       4.6678      0.00000
    290       4.7117      0.00000
    291       4.8638      0.00000
    292       4.8954      0.00000
    293       5.1086      0.00000
    294       5.1513      0.00000
    295       5.2917      0.00000
    296       5.3455      0.00000
    297       5.5168      0.00000
    298       5.5830      0.00000
    299       5.6481      0.00000
    300       5.6654      0.00000
    301       5.7294      0.00000
    302       5.7409      0.00000
    303       5.7902      0.00000
    304       5.8432      0.00000
    305       5.9079      0.00000
    306       5.9554      0.00000
    307       5.9954      0.00000
    308       6.0855      0.00000
    309       6.1618      0.00000
    310       6.1845      0.00000
    311       6.2592      0.00000
    312       6.2722      0.00000
    313       6.3063      0.00000
    314       6.4173      0.00000
    315       6.4447      0.00000
    316       6.4835      0.00000
    317       6.5036      0.00000
    318       6.5204      0.00000
    319       6.5555      0.00000
    320       6.5757      0.00000
    321       6.6333      0.00000
    322       6.6791      0.00000
    323       6.6859      0.00000
    324       6.7263      0.00000
    325       6.7656      0.00000
    326       6.7906      0.00000
    327       6.8477      0.00000
    328       6.8831      0.00000
    329       6.9095      0.00000
    330       6.9275      0.00000
    331       6.9529      0.00000
    332       6.9728      0.00000
    333       7.0148      0.00000
    334       7.0240      0.00000
    335       7.0570      0.00000
    336       7.0943      0.00000
    337       7.1101      0.00000
    338       7.1448      0.00000
    339       7.1698      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.1724      2.00000
      2     -21.6849      2.00000
      3     -21.5515      2.00000
      4     -21.5080      2.00000
      5     -21.4604      2.00000
      6     -21.4192      2.00000
      7     -21.4010      2.00000
      8     -21.3761      2.00000
      9     -21.3676      2.00000
     10     -21.3307      2.00000
     11     -21.2775      2.00000
     12     -21.2178      2.00000
     13     -21.1621      2.00000
     14     -21.0942      2.00000
     15     -21.0733      2.00000
     16     -21.0467      2.00000
     17     -20.9527      2.00000
     18     -20.9327      2.00000
     19     -20.8891      2.00000
     20     -20.8058      2.00000
     21     -20.7617      2.00000
     22     -20.7444      2.00000
     23     -20.6607      2.00000
     24     -20.5787      2.00000
     25     -20.5357      2.00000
     26     -20.5090      2.00000
     27     -20.4404      2.00000
     28     -20.3974      2.00000
     29     -20.3374      2.00000
     30     -20.3068      2.00000
     31     -20.2719      2.00000
     32     -20.2263      2.00000
     33     -20.2116      2.00000
     34     -20.1829      2.00000
     35     -20.1519      2.00000
     36     -20.0846      2.00000
     37     -20.0249      2.00000
     38     -20.0133      2.00000
     39     -19.9991      2.00000
     40     -19.9960      2.00000
     41     -19.9863      2.00000
     42     -19.9651      2.00000
     43     -19.9465      2.00000
     44     -19.9170      2.00000
     45     -19.8631      2.00000
     46     -19.8319      2.00000
     47     -19.8148      2.00000
     48     -19.7963      2.00000
     49     -19.7825      2.00000
     50     -19.7748      2.00000
     51     -19.7348      2.00000
     52     -19.7118      2.00000
     53     -19.7016      2.00000
     54     -19.6961      2.00000
     55     -19.6755      2.00000
     56     -19.6649      2.00000
     57     -19.6619      2.00000
     58     -19.6439      2.00000
     59     -19.6406      2.00000
     60     -19.6351      2.00000
     61     -19.6317      2.00000
     62     -19.6210      2.00000
     63     -19.6124      2.00000
     64     -19.6049      2.00000
     65     -19.5921      2.00000
     66     -19.5895      2.00000
     67     -19.5860      2.00000
     68     -19.5821      2.00000
     69     -19.5753      2.00000
     70     -19.3821      2.00000
     71     -11.1558      2.00000
     72     -11.0167      2.00000
     73     -10.9553      2.00000
     74     -10.9231      2.00000
     75     -10.8939      2.00000
     76     -10.7328      2.00000
     77     -10.6847      2.00000
     78     -10.6278      2.00000
     79     -10.5758      2.00000
     80     -10.5361      2.00000
     81     -10.3432      2.00000
     82     -10.2074      2.00000
     83     -10.1841      2.00000
     84     -10.1504      2.00000
     85      -9.8129      2.00000
     86      -9.7714      2.00000
     87      -9.7285      2.00000
     88      -9.5827      2.00000
     89      -9.3699      2.00000
     90      -9.2860      2.00000
     91      -9.2424      2.00000
     92      -9.1265      2.00000
     93      -9.0255      2.00000
     94      -8.9498      2.00000
     95      -8.9211      2.00000
     96      -8.8267      2.00000
     97      -8.7452      2.00000
     98      -8.6284      2.00000
     99      -8.6193      2.00000
    100      -8.6066      2.00000
    101      -8.5561      2.00000
    102      -8.4454      2.00000
    103      -8.4362      2.00000
    104      -8.4096      2.00000
    105      -8.3688      2.00000
    106      -8.3218      2.00000
    107      -8.2906      2.00000
    108      -8.2869      2.00000
    109      -8.2197      2.00000
    110      -8.1031      2.00000
    111      -7.9985      2.00000
    112      -7.9777      2.00000
    113      -7.8954      2.00000
    114      -7.8899      2.00000
    115      -7.7611      2.00000
    116      -7.7469      2.00000
    117      -7.7403      2.00000
    118      -7.7162      2.00000
    119      -7.7067      2.00000
    120      -7.6772      2.00000
    121      -7.6569      2.00000
    122      -7.6285      2.00000
    123      -7.6084      2.00000
    124      -7.5814      2.00000
    125      -7.5428      2.00000
    126      -7.5143      2.00000
    127      -7.5005      2.00000
    128      -7.4897      2.00000
    129      -7.4739      2.00000
    130      -7.4587      2.00000
    131      -7.4407      2.00000
    132      -7.4047      2.00000
    133      -7.3783      2.00000
    134      -7.3564      2.00000
    135      -7.3044      2.00000
    136      -7.2924      2.00000
    137      -7.2677      2.00000
    138      -7.1832      2.00000
    139      -6.9050      2.00000
    140      -6.8558      2.00000
    141      -6.7207      2.00000
    142      -6.3987      2.00000
    143      -5.9540      2.00000
    144      -5.8370      2.00000
    145      -5.6635      2.00000
    146      -5.6279      2.00000
    147      -5.5530      2.00000
    148      -5.5423      2.00000
    149      -5.5324      2.00000
    150      -5.4467      2.00000
    151      -5.4319      2.00000
    152      -5.3694      2.00000
    153      -5.3642      2.00000
    154      -5.3249      2.00000
    155      -5.3038      2.00000
    156      -5.2792      2.00000
    157      -5.2629      2.00000
    158      -5.2287      2.00000
    159      -5.2054      2.00000
    160      -5.1841      2.00000
    161      -5.1586      2.00000
    162      -5.1283      2.00000
    163      -5.1147      2.00000
    164      -5.0836      2.00000
    165      -5.0765      2.00000
    166      -5.0502      2.00000
    167      -5.0392      2.00000
    168      -4.9961      2.00000
    169      -4.9925      2.00000
    170      -4.9573      2.00000
    171      -4.9536      2.00000
    172      -4.9171      2.00000
    173      -4.8803      2.00000
    174      -4.8638      2.00000
    175      -4.8225      2.00000
    176      -4.8092      2.00000
    177      -4.7555      2.00000
    178      -4.7474      2.00000
    179      -4.7389      2.00000
    180      -4.7056      2.00000
    181      -4.6851      2.00000
    182      -4.6695      2.00000
    183      -4.6609      2.00000
    184      -4.6428      2.00000
    185      -4.6309      2.00000
    186      -4.6070      2.00000
    187      -4.5883      2.00000
    188      -4.5696      2.00000
    189      -4.5346      2.00000
    190      -4.4963      2.00000
    191      -4.4861      2.00000
    192      -4.4590      2.00000
    193      -4.4230      2.00000
    194      -4.3993      2.00000
    195      -4.3765      2.00000
    196      -4.3220      2.00000
    197      -4.2975      2.00000
    198      -4.2646      2.00000
    199      -4.2471      2.00000
    200      -4.1910      2.00000
    201      -4.1752      2.00000
    202      -4.1509      2.00000
    203      -4.1265      2.00000
    204      -4.1171      2.00000
    205      -4.1040      2.00000
    206      -4.0851      2.00000
    207      -4.0612      2.00000
    208      -4.0441      2.00000
    209      -4.0326      2.00000
    210      -4.0020      2.00000
    211      -3.9909      2.00000
    212      -3.9689      2.00000
    213      -3.9226      2.00000
    214      -3.9049      2.00000
    215      -3.8889      2.00000
    216      -3.8607      2.00000
    217      -3.8559      2.00000
    218      -3.8466      2.00000
    219      -3.8074      2.00000
    220      -3.7952      2.00000
    221      -3.7667      2.00000
    222      -3.7554      2.00000
    223      -3.7390      2.00000
    224      -3.7265      2.00000
    225      -3.7246      2.00000
    226      -3.6847      2.00000
    227      -3.6728      2.00000
    228      -3.6547      2.00000
    229      -3.6505      2.00000
    230      -3.6350      2.00000
    231      -3.6174      2.00000
    232      -3.5609      2.00000
    233      -3.5546      2.00000
    234      -3.5072      2.00000
    235      -3.4683      2.00000
    236      -3.4591      2.00000
    237      -3.4395      2.00000
    238      -3.4136      2.00000
    239      -3.3859      2.00000
    240      -3.3445      2.00000
    241      -3.3264      2.00000
    242      -3.2964      2.00000
    243      -3.2704      2.00000
    244      -3.2674      2.00000
    245      -3.2525      2.00000
    246      -3.1808      2.00000
    247      -3.1653      2.00000
    248      -3.1541      2.00000
    249      -3.1339      2.00000
    250      -3.1291      2.00000
    251      -3.0833      2.00000
    252      -3.0534      2.00000
    253      -3.0376      2.00000
    254      -3.0152      2.00000
    255      -2.9908      2.00001
    256      -2.9842      2.00001
    257      -2.9673      2.00002
    258      -2.9523      2.00004
    259      -2.9303      2.00007
    260      -2.9287      2.00008
    261      -2.8947      2.00020
    262      -2.8831      2.00028
    263      -2.8712      2.00038
    264      -2.8551      2.00058
    265      -2.8224      2.00131
    266      -2.8056      2.00194
    267      -2.7835      2.00316
    268      -2.7403      2.00758
    269      -2.7133      2.01233
    270      -2.6906      2.01791
    271      -2.6314      2.03989
    272      -2.5691      2.06645
    273      -2.5575      2.06939
    274      -2.5355      2.07050
    275      -2.5244      2.06801
    276      -2.5153      2.06399
    277      -2.4884      2.03918
    278      -2.4798      2.02630
    279      -2.4611      1.98837
    280      -2.4397      1.92670
    281       3.4099      0.00000
    282       3.6100      0.00000
    283       3.9070      0.00000
    284       3.9826      0.00000
    285       4.0138      0.00000
    286       4.0468      0.00000
    287       4.1489      0.00000
    288       4.2457      0.00000
    289       4.5258      0.00000
    290       4.5911      0.00000
    291       4.7229      0.00000
    292       4.7551      0.00000
    293       4.8964      0.00000
    294       5.0505      0.00000
    295       5.2185      0.00000
    296       5.2864      0.00000
    297       5.3001      0.00000
    298       5.4109      0.00000
    299       5.4361      0.00000
    300       5.5625      0.00000
    301       5.6383      0.00000
    302       5.7258      0.00000
    303       5.8861      0.00000
    304       6.0171      0.00000
    305       6.0783      0.00000
    306       6.1452      0.00000
    307       6.1608      0.00000
    308       6.2306      0.00000
    309       6.2989      0.00000
    310       6.3093      0.00000
    311       6.3777      0.00000
    312       6.4193      0.00000
    313       6.4409      0.00000
    314       6.4711      0.00000
    315       6.5019      0.00000
    316       6.5613      0.00000
    317       6.5899      0.00000
    318       6.6382      0.00000
    319       6.6603      0.00000
    320       6.6731      0.00000
    321       6.7023      0.00000
    322       6.7642      0.00000
    323       6.7781      0.00000
    324       6.8170      0.00000
    325       6.8461      0.00000
    326       6.8692      0.00000
    327       6.8879      0.00000
    328       6.9078      0.00000
    329       6.9323      0.00000
    330       6.9492      0.00000
    331       6.9897      0.00000
    332       7.0089      0.00000
    333       7.0126      0.00000
    334       7.0301      0.00000
    335       7.0414      0.00000
    336       7.0771      0.00000
    337       7.1148      0.00000
    338       7.1231      0.00000
    339       7.1390      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
 19.184  26.770  -0.002  -0.000  -0.001  -0.003  -0.000  -0.002
 26.770  37.361  -0.002  -0.000  -0.001  -0.004  -0.000  -0.002
 -0.002  -0.002   4.279  -0.000   0.000   7.981  -0.000   0.000
 -0.000  -0.000  -0.000   4.279  -0.000  -0.000   7.980  -0.000
 -0.001  -0.001   0.000  -0.000   4.279   0.000  -0.000   7.980
 -0.003  -0.004   7.981  -0.000   0.000  14.894  -0.001   0.000
 -0.000  -0.000  -0.000   7.980  -0.000  -0.001  14.893  -0.001
 -0.002  -0.002   0.000  -0.000   7.980   0.000  -0.001  14.893
 total augmentation occupancy for first ion, spin component:           1
 13.351  -7.074   0.204   0.026   0.073  -0.083  -0.012  -0.031
 -7.074   3.879  -0.122  -0.017  -0.041   0.048   0.007   0.019
  0.204  -0.122   5.978   0.056  -0.115  -1.968  -0.015   0.044
  0.026  -0.017   0.056   6.435   0.021  -0.015  -2.144  -0.009
  0.073  -0.041  -0.115   0.021   5.967   0.044  -0.009  -1.960
 -0.083   0.048  -1.968  -0.015   0.044   0.668   0.005  -0.017
 -0.012   0.007  -0.015  -2.144  -0.009   0.005   0.735   0.003
 -0.031   0.019   0.044  -0.009  -1.960  -0.017   0.003   0.664


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   483.59719   483.59719   483.59719
  Ewald   57544.59738 57696.76443-69089.25470    17.49296   286.72932  -214.89673
  Hartree 67683.50096 67425.05048-56943.42394    31.78149   282.45492   -99.66562
  E(xc)   -2611.22624 -2609.09831 -2610.93390     0.88770    -0.09734    -0.49673
  Local  ************************118140.52288   -24.52473  -571.88861   274.17580
  n-local  -802.50577  -794.50545  -777.90159    -9.09453    -1.09428    -2.32374
  augment   337.27654   330.59366   328.82333    -0.45170     0.34471     2.73453
  Kinetic 10564.67432 10457.66219 10427.60021    -9.16365     4.06733    41.35397
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -15.6774608    -25.8700010    -40.9705144      6.9275518      0.5160432      0.8814804
  in kB      -11.2915600    -18.6326519    -29.5086704      4.9895113      0.3716758      0.6348789
  external PRESSURE =     -19.8109607 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
 -----------------------------------------------------------------------------------------------
   0.416E+01 0.104E+02 0.736E+02   -.377E+01 -.969E+01 -.736E+02   -.428E+00 -.674E+00 -.467E-02   0.301E-03 0.871E-04 -.225E-03
   0.226E+01 0.763E+01 0.232E+03   -.240E+01 -.740E+01 -.231E+03   0.745E-01 -.279E+00 -.386E+00   0.260E-03 0.102E-03 0.263E-03
   0.387E+02 0.534E+02 -.455E+03   -.386E+02 -.547E+02 0.456E+03   -.237E+00 0.131E+01 -.451E+00   0.103E-03 0.241E-03 -.501E-03
   0.210E+01 -.923E+01 0.508E+03   -.246E+01 0.119E+02 -.510E+03   0.330E+00 -.270E+01 0.137E+01   0.379E-03 -.361E-03 0.119E-02
   0.146E+02 -.226E+01 -.756E+02   -.122E+02 0.292E+01 0.760E+02   -.248E+01 -.364E+00 -.893E+00   0.754E-04 -.166E-03 -.185E-03
   0.817E+01 0.254E+00 0.376E+03   -.796E+01 -.924E-01 -.376E+03   -.197E+00 -.155E+00 0.182E+00   0.309E-03 -.176E-03 0.780E-03
   -.119E+02 0.249E+01 -.221E+03   0.606E+01 -.219E+00 0.222E+03   0.580E+01 -.223E+01 -.996E+00   0.135E-03 -.282E-03 -.700E-03
   -.935E-01 0.693E+00 0.751E+02   0.966E-01 -.723E+00 -.751E+02   -.394E-01 -.961E-01 0.871E-01   0.322E-03 -.539E-04 -.345E-03
   -.311E+00 0.583E+01 0.228E+03   0.287E+00 -.545E+01 -.228E+03   0.413E-01 -.364E+00 -.292E+00   0.231E-03 -.503E-04 0.367E-03
   0.187E+02 -.520E+02 -.453E+03   -.193E+02 0.530E+02 0.454E+03   0.325E+00 -.991E+00 -.171E+01   0.153E-03 -.148E-03 -.595E-03
   0.294E+01 -.144E+02 0.510E+03   -.317E+01 0.170E+02 -.511E+03   0.244E+00 -.260E+01 0.153E+01   0.471E-03 -.106E-05 0.831E-03
   0.114E+02 0.305E+01 -.100E+03   -.107E+02 -.328E+01 0.995E+02   -.450E+00 0.151E+00 0.527E+00   0.722E-04 0.294E-04 -.329E-03
   0.664E+01 -.218E+01 0.374E+03   -.655E+01 0.216E+01 -.374E+03   -.968E-01 -.261E-01 0.260E+00   0.258E-03 0.223E-04 0.769E-03
   0.251E+01 0.127E+02 -.273E+03   -.134E+01 -.129E+02 0.273E+03   -.118E+01 0.975E-01 -.514E+00   0.293E-03 0.177E-03 -.621E-03
   -.334E+01 -.204E+01 0.810E+02   0.346E+01 0.152E+01 -.815E+02   -.619E-01 0.426E+00 0.235E+00   -.227E-03 0.311E-04 -.127E-03
   -.641E+01 0.631E+01 0.228E+03   0.641E+01 -.598E+01 -.228E+03   0.644E-01 -.324E+00 0.169E+00   -.295E-03 0.141E-03 0.422E-03
   -.459E+02 0.913E+02 -.482E+03   0.429E+02 -.875E+02 0.480E+03   0.304E+01 -.382E+01 0.211E+01   -.591E-04 0.146E-03 -.388E-03
   -.572E+01 -.442E+01 0.511E+03   0.527E+01 0.723E+01 -.513E+03   0.455E+00 -.280E+01 0.152E+01   -.342E-03 -.206E-03 0.128E-02
   0.244E+01 -.163E+02 -.666E+02   -.291E+01 0.175E+02 0.661E+02   0.316E+00 -.342E+00 0.159E+00   -.705E-04 -.579E-04 -.447E-03
   -.123E+01 0.602E+00 0.381E+03   0.128E+01 -.664E+00 -.381E+03   -.210E-01 0.686E-01 -.457E+00   -.268E-03 -.112E-03 0.812E-03
   -.684E+01 -.216E+02 -.223E+03   0.966E+01 0.217E+02 0.222E+03   -.285E+01 -.369E-01 0.132E+01   -.163E-03 -.376E-04 -.458E-03
   -.287E+01 -.810E+01 0.749E+02   0.271E+01 0.716E+01 -.746E+02   0.105E+00 0.885E+00 -.224E+00   -.238E-03 -.399E-04 -.904E-04
   -.797E-02 0.459E+01 0.233E+03   0.293E+00 -.437E+01 -.233E+03   -.287E+00 -.179E+00 0.179E+00   -.124E-03 -.159E-03 0.621E-03
   -.139E+02 -.818E+02 -.458E+03   0.114E+02 0.833E+02 0.464E+03   0.249E+01 -.153E+01 -.513E+01   -.289E-04 -.425E-04 -.491E-03
   -.648E+01 -.666E+01 0.512E+03   0.589E+01 0.946E+01 -.514E+03   0.586E+00 -.278E+01 0.153E+01   -.386E-03 0.150E-03 0.101E-02
   -.395E+01 0.274E+01 -.104E+03   0.289E+01 -.422E+01 0.102E+03   0.146E+01 0.830E+00 0.251E+01   -.404E-04 0.546E-04 -.500E-03
   -.262E+01 -.645E+01 0.386E+03   0.242E+01 0.605E+01 -.385E+03   0.207E+00 0.391E+00 -.208E+00   -.271E-03 0.114E-03 0.793E-03
   -.234E+02 0.231E+02 -.281E+03   0.205E+02 -.227E+02 0.280E+03   0.296E+01 -.316E+00 0.103E+01   -.279E-03 0.940E-04 -.471E-03
   -.352E+02 0.242E+02 -.540E+03   0.394E+02 -.240E+02 0.537E+03   -.420E+01 -.192E+00 0.307E+01   0.278E-04 -.311E-03 -.249E-03
   0.545E+01 0.647E+02 -.568E+03   -.758E+01 -.635E+02 0.564E+03   0.209E+01 -.103E+01 0.336E+01   0.222E-04 -.115E-04 -.371E-03
   0.329E+02 -.199E+02 -.556E+03   -.293E+02 0.197E+02 0.560E+03   -.306E+01 -.116E+00 -.354E+01   -.100E-03 -.285E-03 -.169E-03
   0.760E+02 -.478E+02 0.903E+03   -.958E+02 0.408E+02 -.928E+03   0.198E+02 0.690E+01 0.254E+02   0.385E-03 -.372E-04 0.317E-03
   0.510E+02 -.268E+02 -.114E+03   -.613E+02 0.389E+02 0.127E+03   0.102E+02 -.121E+02 -.129E+02   0.156E-03 0.991E-04 -.297E-03
   0.108E+03 0.531E+01 0.458E+03   -.132E+03 -.704E+01 -.458E+03   0.240E+02 0.177E+01 -.458E+00   0.541E-03 0.132E-04 0.569E-03
   0.725E+02 0.958E+02 -.345E+03   -.788E+02 -.107E+03 0.326E+03   0.628E+01 0.107E+02 0.188E+02   0.133E-03 0.133E-04 -.682E-03
   -.384E+02 0.794E+02 0.863E+03   0.318E+02 -.108E+03 -.849E+03   0.656E+01 0.291E+02 -.147E+02   0.489E-03 -.965E-04 0.970E-03
   -.637E+02 -.291E+02 0.693E+02   0.821E+02 0.386E+02 -.783E+02   -.184E+02 -.952E+01 0.897E+01   0.395E-03 0.134E-03 -.144E-03
   -.857E+02 0.663E+01 0.448E+03   0.107E+03 -.921E+01 -.448E+03   -.212E+02 0.247E+01 -.264E+00   0.196E-03 -.246E-03 0.795E-03
   0.618E+01 -.239E+02 -.642E+03   0.359E+01 0.107E+02 0.660E+03   -.981E+01 0.132E+02 -.186E+02   0.999E-04 -.580E-03 -.775E-03
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 -----------------------------------------------------------------------------------------------
   -.922E+02 -.851E+02 0.483E+02   0.320E-12 0.142E-12 -.358E-11   0.922E+02 0.851E+02 -.483E+02   0.188E-02 -.298E-02 0.109E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.18677      1.28161      9.04997        -0.035036      0.031557      0.023672
      3.58065      1.22216      7.20237        -0.061655     -0.053700      0.025795
      2.96774      0.87436     14.28074        -0.084033     -0.001824     -0.111718
      0.91763      3.88766      3.51309        -0.027061     -0.006560      0.093328
      0.84938      3.73618     10.84339        -0.118537      0.293482     -0.539714
      3.36384      3.62790      5.36278         0.018121      0.007129      0.070711
      3.32423      3.42626     12.59192        -0.050437      0.045011      0.091810
      1.19462      6.16473      8.95528        -0.035668     -0.125527      0.104874
      3.63807      6.09720      7.19090         0.018201      0.016564      0.107812
      3.09904      5.83654     14.40409        -0.290846     -0.044674     -0.520883
      1.04515      8.74535      3.44062         0.019027     -0.005262      0.100809
      0.79931      8.55019     10.86674         0.224449     -0.079263     -0.063436
      3.44327      8.50887      5.35962        -0.006594     -0.041412      0.101736
      3.30724      8.19997     12.61895        -0.012607     -0.097696      0.076499
      6.02722      1.70194      9.06670         0.058398     -0.091051     -0.226266
      8.41137      0.97806      7.22696         0.070612      0.002485      0.006448
      7.91186      1.19272     14.45064         0.078112      0.008493     -0.022014
      5.75312      3.60997      3.48643         0.012799      0.017324      0.093057
      5.78579      4.15253     10.80634        -0.154517      0.874493     -0.289558
      8.19149      3.40094      5.38287         0.025135      0.007194      0.091783
      8.10418      3.44824     12.56305        -0.037774     -0.011644     -0.053086
      6.09912      6.62892      9.02959        -0.057252     -0.057830      0.114113
      8.47371      5.90592      7.15372        -0.002027      0.033596      0.082383
      7.93526      6.40789     15.30155        -0.060327     -0.084861      0.060205
      5.82431      8.48726      3.46446        -0.001832      0.016289      0.093602
      5.68854      9.02657     10.85883         0.400352     -0.657211      0.571959
      8.28989      8.29991      5.31138         0.007437     -0.007104      0.132581
      8.13156      8.34264     12.77635         0.011915      0.079136     -0.063614
      9.39654      3.79036     15.23957        -0.015708     -0.028449      0.059594
      5.30189      2.12217     15.30583        -0.049260      0.197262      0.144896
      6.07629      4.72292     16.91439         0.568645     -0.347174     -0.181384
      0.63546      0.18203      2.42785        -0.012514     -0.007217     -0.033286
      0.73207      0.31376     10.27931        -0.119929      0.011481     -0.083424
      2.87554      2.37976      6.29488        -0.005708      0.042986     -0.022201
      2.99503      1.84745     12.95917        -0.003272     -0.023426      0.003932
      1.44258      2.65182      2.52740         0.007682      0.005076     -0.044434
      1.45982      2.72874      9.72879        -0.025518     -0.072982     -0.030432
      4.01271      4.80434      6.28263         0.008322     -0.109277     -0.059406
      3.45077      4.31375     13.96305        -0.043263     -0.005495     -0.105743
      4.47080      3.04400      4.31939         0.058772     -0.023401     -0.053292
      4.30768      3.68722     11.26732        -0.499779     -0.641787      1.385976
      2.10813      4.27747      4.56105        -0.070772      0.018697     -0.057333
      1.86668      3.95611     12.05916        -0.024228     -0.000491     -0.027833
      2.54297      0.71836      8.35384         0.043351     -0.000420     -0.027021
      1.47250      0.73537     14.91815        -0.051967      0.002952      0.026133
      0.07447      1.44374      7.88135        -0.020227      0.027207     -0.040046
      8.72687      2.25900     15.40947         0.013629      0.025109     -0.002810
      0.43282      5.10407      2.57692         0.004227     -0.001072     -0.021358
      0.62879      5.16990     10.11027        -0.210187      0.088367     -0.298034
      2.94232      7.26556      6.29074        -0.022373      0.083617     -0.068166
      3.65030      6.70958     13.12986        -0.090712      0.034808     -0.007569
      1.55355      7.46494      2.50534         0.001430     -0.014066     -0.036470
      1.34154      7.61766      9.66182        -0.033241      0.076709      0.040106
      4.04763      9.70253      6.29233         0.017983     -0.063245     -0.044619
      3.62343      9.19450     13.86916         0.018728     -0.000436     -0.029985
      4.58206      7.92083      4.35471         0.064894      0.006633     -0.045359
      4.22387      8.51366     11.33720         0.446209      0.288510     -0.547159
      2.21342      9.14452      4.50882        -0.070262      0.020127     -0.057987
      1.75977      8.45542     12.17798         0.005519      0.021325      0.025972
      2.63791      5.65983      8.40368         0.024686      0.018420     -0.054154
      0.21787      6.29261      7.66720         0.002689      0.041293     -0.051847
      9.08305      5.31369     15.86524         0.060297     -0.025686      0.007854
      5.37499      9.65934      2.45523         0.032383     -0.019907     -0.030674
      5.54627      0.81586     10.35004         0.082581     -0.052868      0.246273
      7.90330      1.93310      6.01566        -0.023869      0.065034     -0.031661
      7.61119      1.95215     13.02306        -0.023551      0.001075      0.014943
      6.27660      2.34148      2.54339        -0.003044     -0.009604     -0.037557
      6.35765      3.19769      9.61702         0.054520     -0.043625      0.197548
      8.50401      4.36893      6.64983        -0.004127     -0.109645     -0.088188
      8.90897      4.19339     13.73593         0.023349      0.028852      0.003259
      9.43985      3.24281      4.36181         0.097540     -0.018202     -0.077806
      9.16057      3.21527     11.41894         1.158752     -0.276926     -1.779878
      6.91752      3.98328      4.56456        -0.073891      0.020821     -0.055580
      6.81818      4.26161     12.06050        -0.019450     -0.001724     -0.017715
      7.33201      0.98390      8.43668        -0.103487      0.032100      0.065063
      6.50448      0.95851     15.27350         0.014401     -0.034143      0.043182
      4.89063      1.84584      7.92346         0.038941      0.016899      0.052045
      3.84690      1.43772     15.54049         0.023258      0.019729      0.093124
      5.33828      4.79881      2.48351         0.016476      0.010073     -0.050428
      5.66636      5.67604     10.26968        -0.178454      0.019050     -0.308544
      7.98832      6.81285      5.89714        -0.019877      0.073439     -0.067065
      8.02339      7.00587     13.75178        -0.032143      0.010819     -0.026223
      6.31671      7.20436      2.52549         0.008159     -0.000830     -0.032709
      6.25662      8.12866      9.63391        -0.013125      0.114579     -0.052741
      8.60621      9.23844      6.60336         0.005013     -0.077755     -0.064274
      8.62349      9.53760     13.90504        -0.072005      0.020537      0.048440
      9.53717      8.16664      4.29089         0.096066     -0.004026     -0.075833
      9.06503      8.10797     11.39279        -0.870070      0.190251      1.888530
      7.01990      8.89665      4.49628        -0.083613      0.052935     -0.078974
      6.69706      8.85602     12.17233        -0.029982     -0.004706     -0.012253
      7.50172      6.09504      8.43550        -0.001441     -0.016850     -0.025735
      6.54028      5.58657     15.57039        -0.016327     -0.083117      0.186653
      5.00684      6.67406      7.83667        -0.030956      0.014889     -0.080451
      3.89059      6.02509     15.79611         0.038600      0.388764      0.649832
      5.46124      3.28869     16.41083         0.051355      0.014477      0.010282
      5.30424      2.70401     13.76494        -0.041950      0.054410     -0.022297
      8.10526      7.62492     16.38598         0.094674      0.054545      0.062314
      1.17943      3.55766     15.74018        -0.038211      0.026010     -0.021993
      1.54556      6.34139     14.56563         0.056632     -0.041523      0.002235
      7.38766      4.22471     17.82245        -0.136354      0.167797     -0.178012
      5.12162      5.56542     17.95116        -0.311115      0.174141     -0.463424
      0.94317      1.12583      2.52410        -0.000860     -0.005834      0.006311
      1.88421      2.93589      1.71068         0.006724     -0.012086      0.021131
      0.87289      5.99837      2.57787        -0.000748     -0.008921      0.011888
      1.98471      7.71363      1.67129         0.001055     -0.009368      0.035948
      5.71013      0.85173      2.54231         0.001263     -0.015063     -0.011449
      6.65283      2.60701      1.68821         0.002130     -0.006364      0.026490
      5.71277      5.72099      2.54868         0.005576     -0.007460      0.009230
      6.70632      7.45709      1.67235         0.008062     -0.011777      0.032356
      5.97977      2.26980     13.19901         0.029144     -0.015662     -0.027348
      0.79285      0.17923     14.48717         0.007475      0.006591     -0.004382
      7.50657      8.38330     16.29447        -0.029551      0.075700      0.019677
      1.42212      2.60692     15.75896        -0.009097      0.027285     -0.005287
      1.03512      6.02003     15.33675        -0.005706      0.034339     -0.031762
      8.08050      4.89527     17.95636        -0.017253     -0.072615     -0.004330
      5.36773      5.43687     18.86922         0.212393     -0.117394      0.588195
      3.62245      6.66763     16.48241         0.137235     -0.350232     -0.366368
 -----------------------------------------------------------------------------------
    total drift:                               -0.025339     -0.033098      0.017711


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -846.5625358053 eV

  energy  without entropy=     -846.7106455769  energy(sigma->0) =     -846.61190573
 


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




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



volume of typ            1:     8.0 %

volume of typ            2:     5.1 %

volume of typ            3:     0.1 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.618   0.980   0.516   2.115
    2        0.619   0.978   0.513   2.110
    3        0.631   0.988   0.505   2.124
    4        0.627   0.982   0.504   2.113
    5        0.623   0.994   0.528   2.144
    6        0.619   0.975   0.509   2.103
    7        0.607   0.927   0.470   2.004
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.632   0.993   0.507   2.132
   11        0.627   0.983   0.505   2.115
   12        0.620   0.984   0.518   2.122
   13        0.619   0.974   0.508   2.102
   14        0.628   1.000   0.528   2.156
   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   2.130
   20        0.617   0.981   0.520   2.118
   21        0.637   1.035   0.560   2.231
   22        0.619   0.988   0.526   2.133
   23        0.621   0.988   0.524   2.133
   24        0.618   0.936   0.460   2.014
   25        0.629   0.983   0.501   2.112
   26        0.615   0.965   0.501   2.081
   27        0.617   0.981   0.519   2.116
   28        0.599   0.889   0.430   1.917
   29        0.622   0.948   0.466   2.036
   30        0.625   0.973   0.493   2.091
   31        0.619   0.942   0.462   2.024
   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   2.974   0.006   4.216
   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   2.992   0.006   4.236
   40        1.235   2.990   0.006   4.230
   41        1.235   2.977   0.005   4.216
   42        1.234   2.991   0.005   4.230
   43        1.237   3.002   0.006   4.245
   44        1.235   2.992   0.006   4.232
   45        1.239   2.971   0.010   4.220
   46        1.230   3.006   0.005   4.241
   47        1.236   2.959   0.006   4.201
   48        1.239   2.973   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   2.988   0.006   4.234
   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   4.234
   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   2.951   0.006   4.199
   63        1.239   2.972   0.009   4.220
   64        1.235   2.992   0.006   4.233
   65        1.233   2.998   0.006   4.237
   66        1.243   2.989   0.007   4.238
   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   2.999   0.007   4.248
   71        1.230   3.005   0.005   4.240
   72        1.233   3.022   0.006   4.260
   73        1.233   2.995   0.005   4.233
   74        1.238   2.999   0.006   4.243
   75        1.231   3.006   0.005   4.242
   76        1.241   2.953   0.007   4.201
   77        1.231   3.006   0.005   4.241
   78        1.243   2.975   0.007   4.225
   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   2.965   0.004   4.198
   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   2.947   0.005   4.186
   87        1.229   3.008   0.004   4.242
   88        1.237   2.958   0.006   4.201
   89        1.233   2.993   0.005   4.232
   90        1.229   2.980   0.004   4.213
   91        1.231   3.009   0.005   4.245
   92        1.240   2.963   0.006   4.209
   93        1.230   3.008   0.005   4.243
   94        1.241   2.977   0.010   4.228
   95        1.228   2.997   0.004   4.230
   96        1.247   2.978   0.011   4.236
   97        1.243   2.957   0.011   4.211
   98        1.247   2.954   0.011   4.212
   99        1.245   2.956   0.010   4.211
  100        1.246   2.945   0.011   4.201
  101        1.246   2.960   0.012   4.217
  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        0.148   0.006   0.000   0.155
  111        0.147   0.006   0.000   0.153
  112        0.153   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   0.159
  116        0.158   0.006   0.000   0.164
  117        0.149   0.006   0.000   0.155
--------------------------------------------------
tot         108.14  239.29   16.10  363.53
 

 total amount of memory used by VASP MPI-rank0   426151. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12085. 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):     1080.546
                            User time (sec):      880.247
                          System time (sec):      200.299
                         Elapsed time (sec):     1081.401
  
                   Maximum memory used (kb):      950532.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       335329
                          Major page faults:            0
                 Voluntary context switches:        25697