iterations/neb0_image08_iter82_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 2025.07.02  04:14:49
 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  0.123  0.131  0.386-  46 1.62  37 1.62  44 1.63  33 1.63
   2  0.368  0.125  0.307-  77 1.62  54 1.63  44 1.63  34 1.63
   3  0.303  0.089  0.609-  55 1.62  45 1.63  35 1.64  78 1.64
   4  0.095  0.398  0.150-  48 1.61  71 1.62  42 1.63  36 1.67
   5  0.088  0.383  0.463-  43 1.59  37 1.62  49 1.63  72 1.63
   6  0.346  0.372  0.229-  42 1.63  38 1.63  40 1.63  34 1.63
   7  0.342  0.349  0.537-  39 1.63  43 1.64  35 1.65  41 1.67
   8  0.124  0.632  0.382-  61 1.62  53 1.62  60 1.63  49 1.63
   9  0.374  0.625  0.307-  93 1.62  38 1.62  50 1.63  60 1.63
  10  0.314  0.597  0.613-  39 1.62  94 1.63  99 1.63  51 1.64
  11  0.108  0.897  0.147-  32 1.61  87 1.62  58 1.63  52 1.67
  12  0.083  0.877  0.464-  53 1.62  33 1.62  59 1.63  88 1.63
  13  0.354  0.873  0.229-  58 1.62  56 1.63  54 1.63  50 1.63
  14  0.339  0.842  0.538-  57 1.61  51 1.61  59 1.63  55 1.63
  15  0.619  0.174  0.387-  75 1.62  77 1.62  68 1.63  64 1.63
  16  0.864  0.100  0.308-  46 1.62  75 1.62  85 1.62  65 1.62
  17  0.810  0.125  0.618-  66 1.64  76 1.65  47 1.65  86 1.66
  18  0.591  0.370  0.149-  79 1.61  73 1.63  40 1.63  67 1.67
  19  0.595  0.426  0.461-  41 1.62  80 1.62  74 1.63  68 1.63
  20  0.842  0.348  0.230-  71 1.62  73 1.62  65 1.62  69 1.62
  21  0.833  0.354  0.536-  72 1.58  74 1.60  70 1.61  66 1.64
  22  0.627  0.680  0.385-  91 1.61  93 1.62  80 1.62  84 1.62
  23  0.871  0.606  0.305-  69 1.62  91 1.62  61 1.62  81 1.62
  24  0.814  0.661  0.654-  92 1.64  97 1.64  82 1.67  62 1.68
  25  0.599  0.870  0.148-  63 1.61  56 1.63  89 1.63  83 1.66
  26  0.585  0.926  0.463-  84 1.62  64 1.62  57 1.62  90 1.66
  27  0.852  0.851  0.227-  87 1.62  89 1.62  81 1.63  85 1.63
  28  0.835  0.857  0.546-  90 1.63  82 1.66  88 1.70  86 1.72
  29  0.964  0.390  0.651-  98 1.62  70 1.63  62 1.67  47 1.68
  30  0.540  0.223  0.653-  95 1.61  78 1.63  96 1.65  76 1.67
  31  0.612  0.494  0.721-  95 1.64  92 1.66 100 1.66 101 1.66
  32  0.066  0.018  0.104- 102 1.00  11 1.61
  33  0.076  0.032  0.439-  12 1.62   1 1.63
  34  0.296  0.244  0.269-   2 1.63   6 1.63
  35  0.304  0.187  0.552-   3 1.64   7 1.65
  36  0.149  0.272  0.108- 103 0.97   4 1.67
  37  0.151  0.280  0.415-   1 1.62   5 1.62
  38  0.413  0.493  0.268-   9 1.62   6 1.63
  39  0.351  0.441  0.595-  10 1.62   7 1.63
  40  0.460  0.312  0.184-   6 1.63  18 1.63
  41  0.443  0.378  0.481-  19 1.62   7 1.67
  42  0.217  0.438  0.195-   6 1.63   4 1.63
  43  0.193  0.406  0.514-   5 1.59   7 1.64
  44  0.262  0.073  0.357-   1 1.63   2 1.63
  45  0.149  0.074  0.637- 111 0.98   3 1.63
  46  0.009  0.148  0.336-  16 1.62   1 1.62
  47  0.896  0.233  0.658-  17 1.65  29 1.68
  48  0.045  0.523  0.110- 104 1.00   4 1.61
  49  0.065  0.530  0.431-   5 1.63   8 1.63
  50  0.303  0.745  0.268-   9 1.63  13 1.63
  51  0.369  0.687  0.559-  14 1.61  10 1.64
  52  0.160  0.766  0.107- 105 0.97  11 1.67
  53  0.139  0.781  0.412-  12 1.62   8 1.62
  54  0.416  0.995  0.269-   2 1.63  13 1.63
  55  0.373  0.944  0.592-   3 1.62  14 1.63
  56  0.471  0.812  0.186-  13 1.63  25 1.63
  57  0.434  0.873  0.484-  14 1.61  26 1.62
  58  0.228  0.938  0.192-  13 1.62  11 1.63
  59  0.181  0.871  0.520-  12 1.63  14 1.63
  60  0.272  0.580  0.359-   8 1.63   9 1.63
  61  0.023  0.645  0.327-  23 1.62   8 1.62
  62  0.927  0.545  0.678-  29 1.67  24 1.68
  63  0.553  0.991  0.105- 106 1.00  25 1.61
  64  0.570  0.083  0.442-  26 1.62  15 1.63
  65  0.812  0.198  0.257-  16 1.62  20 1.62
  66  0.780  0.202  0.557-  21 1.64  17 1.64
  67  0.645  0.240  0.108- 107 0.97  18 1.67
  68  0.653  0.328  0.410-  15 1.63  19 1.63
  69  0.874  0.448  0.284-  23 1.62  20 1.62
  70  0.916  0.431  0.586-  21 1.61  29 1.63
  71  0.970  0.332  0.186-  20 1.62   4 1.62
  72  0.941  0.329  0.487-  21 1.58   5 1.63
  73  0.711  0.408  0.195-  20 1.62  18 1.63
  74  0.701  0.438  0.515-  21 1.60  19 1.63
  75  0.753  0.100  0.360-  15 1.62  16 1.62
  76  0.665  0.106  0.653-  17 1.65  30 1.67
  77  0.503  0.189  0.338-  15 1.62   2 1.62
  78  0.391  0.152  0.663-  30 1.63   3 1.64
  79  0.549  0.492  0.106- 108 1.00  18 1.61
  80  0.582  0.582  0.438-  19 1.62  22 1.62
  81  0.821  0.699  0.252-  23 1.62  27 1.63
  82  0.824  0.720  0.587-  28 1.66  24 1.67
  83  0.649  0.739  0.108- 109 0.97  25 1.66
  84  0.643  0.834  0.411-  26 1.62  22 1.62
  85  0.884  0.948  0.282-  16 1.62  27 1.63
  86  0.881  0.980  0.595-  17 1.66  28 1.72
  87  0.980  0.838  0.183-  27 1.62  11 1.62
  88  0.931  0.832  0.486-  12 1.63  28 1.70
  89  0.721  0.912  0.192-  27 1.62  25 1.63
  90  0.688  0.908  0.519-  28 1.63  26 1.66
  91  0.771  0.625  0.360-  22 1.61  23 1.62
  92  0.667  0.584  0.666-  24 1.64  31 1.66
  93  0.515  0.684  0.334-  22 1.62   9 1.62
  94  0.402  0.616  0.672- 117 0.96  10 1.63
  95  0.556  0.345  0.699-  30 1.61  31 1.64
  96  0.540  0.278  0.586- 110 0.98  30 1.65
  97  0.837  0.786  0.700- 112 0.97  24 1.64
  98  0.121  0.369  0.672- 113 0.98  29 1.62
  99  0.156  0.649  0.622- 114 0.98  10 1.63
 100  0.741  0.453  0.764- 115 0.97  31 1.66
 101  0.504  0.574  0.765- 116 0.97  31 1.66
 102  0.098  0.115  0.108-  32 1.00
 103  0.194  0.301  0.073-  36 0.97
 104  0.090  0.615  0.110-  48 1.00
 105  0.205  0.791  0.071-  52 0.97
 106  0.587  0.087  0.108-  63 1.00
 107  0.684  0.267  0.072-  67 0.97
 108  0.587  0.587  0.109-  79 1.00
 109  0.689  0.765  0.071-  83 0.97
 110  0.611  0.233  0.563-  96 0.98
 111  0.079  0.016  0.619-  45 0.98
 112  0.774  0.863  0.698-  97 0.97
 113  0.148  0.272  0.674-  98 0.98
 114  0.108  0.618  0.656-  99 0.98
 115  0.815  0.520  0.767- 100 0.97
 116  0.539  0.571  0.804- 101 0.97
 117  0.369  0.662  0.705-  94 0.96
 
  LATTYP: Found a simple tetragonal cell.
 ALAT       =     9.7443200000
 C/A-ratio  =     2.4042395980
  
  Lattice vectors:
  
 A1 = (   9.7443200000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   9.7443200000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  23.4276800000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The constrained configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :    2224.4997

  direct lattice vectors                    reciprocal lattice vectors
     9.744320000  0.000000000  0.000000000     0.102623888  0.000000000  0.000000000
     0.000000000  9.744320000  0.000000000     0.000000000  0.102623888  0.000000000
     0.000000000  0.000000000 23.427680000     0.000000000  0.000000000  0.042684551

  length of vectors
     9.744320000  9.744320000 23.427680000     0.102623888  0.102623888  0.042684551

  position of ions in fractional coordinates (direct lattice)
     0.122708210  0.131003010  0.386224280
     0.368377360  0.124901560  0.307360020
     0.302514570  0.089236420  0.609128560
     0.095087420  0.398446480  0.149884770
     0.088083260  0.382900580  0.462775670
     0.346126680  0.371788480  0.228837960
     0.341553880  0.349048100  0.537007430
     0.123513520  0.632127470  0.382182410
     0.374270200  0.625197460  0.306870530
     0.313842760  0.596724460  0.613209520
     0.108174080  0.896961160  0.146791780
     0.082945370  0.876932690  0.463772410
     0.354278110  0.872692210  0.228703300
     0.339321710  0.842456020  0.538484140
     0.619453500  0.174138420  0.386938210
     0.864124340  0.099851340  0.308409650
     0.809592670  0.124724820  0.617866410
     0.591324000  0.369948790  0.148746830
     0.594677060  0.425628210  0.461194030
     0.841559710  0.348496770  0.229695660
     0.832712760  0.354316400  0.536196900
     0.626832200  0.679764250  0.385354210
     0.870521790  0.605568120  0.305283710
     0.813781590  0.660767940  0.654039620
     0.598630590  0.870474400  0.147809220
     0.584697250  0.925820420  0.463434500
     0.851657300  0.851248390  0.226644050
     0.834536070  0.856743020  0.545559510
     0.963591580  0.390390630  0.650796630
     0.539650630  0.223496410  0.653145140
     0.611673660  0.494365620  0.721241600
     0.066130040  0.018159820  0.103561910
     0.076044610  0.031678540  0.438698210
     0.296016230  0.243699780  0.268624250
     0.304173150  0.187491880  0.552147980
     0.148959930  0.271619060  0.107811100
     0.150729670  0.279512670  0.415199250
     0.412716250  0.492519190  0.268101670
     0.350959310  0.440977150  0.594962840
     0.459728000  0.311865900  0.184301580
     0.442987220  0.377876510  0.480870870
     0.217261260  0.438449830  0.194616580
     0.192674260  0.405674320  0.514222140
     0.261885800  0.073200270  0.356510000
     0.149479720  0.073538600  0.636851020
     0.008559350  0.147641230  0.336342060
     0.895927030  0.233240730  0.658472060
     0.045334420  0.523278400  0.109925120
     0.065445830  0.530034350  0.431482710
     0.302869110  0.745098970  0.268447790
     0.368608570  0.687420200  0.558899580
     0.160348100  0.765560370  0.106869640
     0.138591090  0.781232660  0.412340780
     0.416300640  0.995190500  0.268515350
     0.373074160  0.944179380  0.591991510
     0.471145720  0.812345780  0.185809180
     0.434386930  0.873184210  0.483853580
     0.228066920  0.937925540  0.192387240
     0.180583710  0.870825380  0.519960130
     0.271629630  0.580313010  0.358637480
     0.023275980  0.645250800  0.327201400
     0.927419980  0.544501390  0.678209920
     0.552519190  0.990758500  0.104730600
     0.570096510  0.083205720  0.441717140
     0.811984560  0.197861670  0.256706140
     0.779740650  0.202297180  0.556777420
     0.645046160  0.239771430  0.108493720
     0.653363360  0.327638500  0.410428400
     0.873631380  0.447835650  0.283775420
     0.915777560  0.430843350  0.586178870
     0.969670490  0.332269280  0.186112200
     0.941009910  0.329442710  0.487342570
     0.710819450  0.408258950  0.194766300
     0.700775450  0.437689960  0.514594840
     0.753356380  0.100451130  0.360046030
     0.664511960  0.105636310  0.653179370
     0.502812360  0.188906410  0.338139770
     0.390635680  0.152179400  0.662907670
     0.548751600  0.491951550  0.105937890
     0.582420420  0.581976160  0.438287040
     0.820709270  0.698640310  0.251647190
     0.823585960  0.719973070  0.587474140
     0.649162050  0.738819110  0.107729870
     0.642995080  0.833674090  0.411149580
     0.884119760  0.947563390  0.281791850
     0.880507500  0.979796930  0.594778530
     0.979658240  0.837571410  0.183084820
     0.931205900  0.831550840  0.486226350
     0.721326350  0.912488240  0.191851980
     0.687785230  0.908395760  0.519427970
     0.770772090  0.624976230  0.359995680
     0.667407850  0.583718400  0.665772030
     0.514737690  0.684396840  0.334435130
     0.401782800  0.615936600  0.671623450
     0.555749800  0.345176800  0.699280060
     0.540132070  0.278252410  0.586424930
     0.837187250  0.785984410  0.700031900
     0.120588050  0.369092440  0.672372360
     0.156009960  0.648886300  0.622302730
     0.741404840  0.452952330  0.764041160
     0.503940900  0.574357990  0.765213440
     0.097708310  0.115016470  0.107670390
     0.194281350  0.300771950  0.072949800
     0.090496510  0.615055630  0.109965350
     0.204595300  0.791082100  0.071268450
     0.586913040  0.086887250  0.108447700
     0.683656500  0.267020260  0.071990670
     0.587183350  0.586589550  0.108719710
     0.689145210  0.764754320  0.071313980
     0.611173360  0.233340400  0.563229800
     0.079424080  0.016334150  0.618660570
     0.773622830  0.862657980  0.697639420
     0.147835530  0.272305630  0.673692650
     0.107644520  0.618312310  0.656496930
     0.814787410  0.520015910  0.766568140
     0.538782390  0.570950320  0.803987560
     0.368507240  0.662194090  0.705173170

  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) 
   0.12270821  0.13100301  0.38622428
   0.36837736  0.12490156  0.30736002
   0.30251457  0.08923642  0.60912856
   0.09508742  0.39844648  0.14988477
   0.08808326  0.38290058  0.46277567
   0.34612668  0.37178848  0.22883796
   0.34155388  0.34904810  0.53700743
   0.12351352  0.63212747  0.38218241
   0.37427020  0.62519746  0.30687053
   0.31384276  0.59672446  0.61320952
   0.10817408  0.89696116  0.14679178
   0.08294537  0.87693269  0.46377241
   0.35427811  0.87269221  0.22870330
   0.33932171  0.84245602  0.53848414
   0.61945350  0.17413842  0.38693821
   0.86412434  0.09985134  0.30840965
   0.80959267  0.12472482  0.61786641
   0.59132400  0.36994879  0.14874683
   0.59467706  0.42562821  0.46119403
   0.84155971  0.34849677  0.22969566
   0.83271276  0.35431640  0.53619690
   0.62683220  0.67976425  0.38535421
   0.87052179  0.60556812  0.30528371
   0.81378159  0.66076794  0.65403962
   0.59863059  0.87047440  0.14780922
   0.58469725  0.92582042  0.46343450
   0.85165730  0.85124839  0.22664405
   0.83453607  0.85674302  0.54555951
   0.96359158  0.39039063  0.65079663
   0.53965063  0.22349641  0.65314514
   0.61167366  0.49436562  0.72124160
   0.06613004  0.01815982  0.10356191
   0.07604461  0.03167854  0.43869821
   0.29601623  0.24369978  0.26862425
   0.30417315  0.18749188  0.55214798
   0.14895993  0.27161906  0.10781110
   0.15072967  0.27951267  0.41519925
   0.41271625  0.49251919  0.26810167
   0.35095931  0.44097715  0.59496284
   0.45972800  0.31186590  0.18430158
   0.44298722  0.37787651  0.48087087
   0.21726126  0.43844983  0.19461658
   0.19267426  0.40567432  0.51422214
   0.26188580  0.07320027  0.35651000
   0.14947972  0.07353860  0.63685102
   0.00855935  0.14764123  0.33634206
   0.89592703  0.23324073  0.65847206
   0.04533442  0.52327840  0.10992512
   0.06544583  0.53003435  0.43148271
   0.30286911  0.74509897  0.26844779
   0.36860857  0.68742020  0.55889958
   0.16034810  0.76556037  0.10686964
   0.13859109  0.78123266  0.41234078
   0.41630064  0.99519050  0.26851535
   0.37307416  0.94417938  0.59199151
   0.47114572  0.81234578  0.18580918
   0.43438693  0.87318421  0.48385358
   0.22806692  0.93792554  0.19238724
   0.18058371  0.87082538  0.51996013
   0.27162963  0.58031301  0.35863748
   0.02327598  0.64525080  0.32720140
   0.92741998  0.54450139  0.67820992
   0.55251919  0.99075850  0.10473060
   0.57009651  0.08320572  0.44171714
   0.81198456  0.19786167  0.25670614
   0.77974065  0.20229718  0.55677742
   0.64504616  0.23977143  0.10849372
   0.65336336  0.32763850  0.41042840
   0.87363138  0.44783565  0.28377542
   0.91577756  0.43084335  0.58617887
   0.96967049  0.33226928  0.18611220
   0.94100991  0.32944271  0.48734257
   0.71081945  0.40825895  0.19476630
   0.70077545  0.43768996  0.51459484
   0.75335638  0.10045113  0.36004603
   0.66451196  0.10563631  0.65317937
   0.50281236  0.18890641  0.33813977
   0.39063568  0.15217940  0.66290767
   0.54875160  0.49195155  0.10593789
   0.58242042  0.58197616  0.43828704
   0.82070927  0.69864031  0.25164719
   0.82358596  0.71997307  0.58747414
   0.64916205  0.73881911  0.10772987
   0.64299508  0.83367409  0.41114958
   0.88411976  0.94756339  0.28179185
   0.88050750  0.97979693  0.59477853
   0.97965824  0.83757141  0.18308482
   0.93120590  0.83155084  0.48622635
   0.72132635  0.91248824  0.19185198
   0.68778523  0.90839576  0.51942797
   0.77077209  0.62497623  0.35999568
   0.66740785  0.58371840  0.66577203
   0.51473769  0.68439684  0.33443513
   0.40178280  0.61593660  0.67162345
   0.55574980  0.34517680  0.69928006
   0.54013207  0.27825241  0.58642493
   0.83718725  0.78598441  0.70003190
   0.12058805  0.36909244  0.67237236
   0.15600996  0.64888630  0.62230273
   0.74140484  0.45295233  0.76404116
   0.50394090  0.57435799  0.76521344
   0.09770831  0.11501647  0.10767039
   0.19428135  0.30077195  0.07294980
   0.09049651  0.61505563  0.10996535
   0.20459530  0.79108210  0.07126845
   0.58691304  0.08688725  0.10844770
   0.68365650  0.26702026  0.07199067
   0.58718335  0.58658955  0.10871971
   0.68914521  0.76475432  0.07131398
   0.61117336  0.23334040  0.56322980
   0.07942408  0.01633415  0.61866057
   0.77362283  0.86265798  0.69763942
   0.14783553  0.27230563  0.67369265
   0.10764452  0.61831231  0.65649693
   0.81478741  0.52001591  0.76656814
   0.53878239  0.57095032  0.80398756
   0.36850724  0.66219409  0.70517317
 
 position of ions in cartesian coordinates  (Angst):
   1.19570806  1.27653525  9.04833884
   3.58958688  1.21708077  7.20073219
   2.94779877  0.86954823 14.27046898
   0.92656225  3.88259000  3.51145243
   0.85831147  3.73110578 10.84176031
   3.37276913  3.62282592  5.36114250
   3.32821030  3.40123638 12.58083823
   1.20355526  6.15965235  8.95364720
   3.64700860  6.09212411  7.18926458
   3.05818428  5.81467409 14.36607641
   1.05408285  8.74027657  3.43899085
   0.80824623  8.54511275 10.86511161
   3.45219927  8.50379216  5.35798773
   3.30645933  8.20916104 12.61543412
   6.03615313  1.69686049  9.06506456
   8.42030409  0.97298341  7.22532259
   7.88893005  1.21535856 14.47517654
   5.76205028  3.60489939  3.48479313
   5.79472357  4.14745748 10.80470615
   8.20042711  3.39586405  5.38123642
   8.11421960  3.45257238 12.56184939
   6.10805354  6.62384038  9.02795512
   8.48264289  5.90084954  7.15208907
   7.92974822  6.43873425 15.32263092
   5.83324803  8.48218111  3.46282711
   5.69747711  9.02149044 10.85719517
   8.29882126  8.29483671  5.30974428
   8.13198652  8.34837814 12.78119362
   9.38954470  3.80409122 15.24665519
   5.25852843  2.17782054 15.30167533
   5.96034388  4.81725680 16.89701741
   0.64439227  0.17695510  2.42621529
   0.74100301  0.30868583 10.27768128
   2.88447687  2.37468864  6.29324297
   2.96396051  1.82698088 12.93554619
   1.45151323  2.64674304  2.52576395
   1.46875814  2.72366090  9.72715517
   4.02163921  4.79926459  6.28100013
   3.41985982  4.29702246 13.93859903
   4.47973674  3.03892113  4.31775844
   4.31660923  3.68214963 11.26568886
   2.11706324  4.27239545  4.55941496
   1.87747965  3.95302039 12.04703174
   2.55189904  0.71328685  8.35220220
   1.45657823  0.71658365 14.91994190
   0.08340505  1.43866339  7.87971415
   8.73019968  2.27277231 15.42647271
   0.44175310  5.09899218  2.57529054
   0.63772511  5.16482432 10.10863886
   2.95125353  7.26048280  6.28910892
   3.59183986  6.69844240 13.09372051
   1.56248320  7.45986522  2.50370773
   1.35047593  7.61258103  9.66018784
   4.05656665  9.69745469  6.29069169
   3.63535400  9.20038602 13.86898766
   4.59099466  7.91575723  4.35307801
   4.23280525  8.50858636 11.33556684
   2.22235705  9.13944660  4.50718669
   1.75966546  8.48560117 12.18145954
   2.64684604  5.65475567  8.40204412
   0.22680860  6.28753028  7.66556969
   9.03707706  5.30579578 15.88888498
   5.38392379  9.65426787  2.45359498
   5.55520282  0.81078316 10.34840781
   7.91223739  1.92802743  6.01402930
   7.59804241  1.97124846 13.04400323
   6.28553620  2.33640954  2.54175615
   6.36658166  3.19261439  9.61538522
   8.51294373  4.36385388  6.64819973
   8.92362959  4.19827547 13.73281099
   9.44877955  3.23773819  4.36017707
   9.16950169  3.21019519 11.41730578
   6.92645218  3.97820585  4.56292255
   6.82858023  4.26499103 12.05576324
   7.34094564  0.97882796  8.43504318
   6.47521718  1.02935401 15.30247726
   4.89956454  1.84076451  7.92183033
   3.80647907  1.48288477 15.53038876
   5.34721119  4.79373333  2.48187899
   5.67529095  5.67096194 10.26804852
   7.99725375  6.80777475  5.89550984
   8.02528514  7.01564799 13.76315616
   6.32564275  7.19928983  2.52386092
   6.26554982  8.12358711  9.63228079
   8.61514586  9.23336089  6.60172929
   8.57994684  9.54745482 13.93428107
   9.54610338  8.16156384  4.28925258
   9.07396828  8.10289748 11.39115534
   7.02883478  8.89157741  4.49464679
   6.70199937  8.85169897 12.16899226
   7.51064989  6.08996838  8.43386359
   6.50343566  5.68793888 15.59749407
   5.01576877  6.66898182  7.83503921
   3.91510017  6.00188333 15.73457927
   5.41540389  3.36351320 16.38250948
   5.26321973  2.71138052 13.73857560
   8.15782046  7.65888361 16.40012334
   1.17504855  3.59655484 15.75212449
   1.52021097  6.32295575 14.57910922
   7.22448601  4.41371245 17.89971180
   4.91056139  5.59672805 17.92717560
   0.95210104  1.12075729  2.52246744
   1.89313964  2.93081813  1.70904457
   0.88182695  5.99329888  2.57623303
   1.99364207  7.70855713  1.66965444
   5.71906847  0.84665717  2.54067801
   6.66176771  2.60193086  1.68657438
   5.72170246  5.71591628  2.54705058
   6.71525145  7.45201082  1.67072110
   5.95546880  2.27374353 13.19516752
   0.77393365  0.15916518 14.49378186
   7.53842841  8.40601541 16.34407309
   1.44055671  2.65343320 15.78305582
   1.04892265  6.02503301 15.38020000
   7.93954926  5.06720143 17.95891308
   5.25006802  5.56352262 18.83556328
   3.59085247  6.45263112 16.52057137
 


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


 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   426140. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12074. 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         1347
 Maximum index for augmentation-charges         1355 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.136
 Maximum number of real-space cells 4x 4x 2
 Maximum number of reciprocal cells 2x 2x 5



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



 eigenvalue-minimisations  :  2892
 total energy-change (2. order) : 0.4236739E+04  (-0.2386346E+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  =     46079.51160063
  -Hartree energ DENC   =    -76185.31762890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.96880029
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =        -0.00779998
  eigenvalues    EBANDS =     -1930.47619714
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4236.73869130 eV

  energy without entropy =     4236.74649128  energy(sigma->0) =     4236.74129130


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




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



 eigenvalue-minimisations  :  3378
 total energy-change (2. order) :-0.4666801E+04  (-0.4568214E+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  =     46079.51160063
  -Hartree energ DENC   =    -76185.31762890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.96880029
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01168692
  eigenvalues    EBANDS =     -6597.29649168
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -430.06211634 eV

  energy without entropy =     -430.07380326  energy(sigma->0) =     -430.06601198


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5129535E+03  (-0.5108014E+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  =     46079.51160063
  -Hartree energ DENC   =    -76185.31762890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.96880029
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.17983152
  eigenvalues    EBANDS =     -7110.41814807
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -943.01562812 eV

  energy without entropy =     -943.19545964  energy(sigma->0) =     -943.07557196


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.1217005E+02  (-0.1212527E+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  =     46079.51160063
  -Hartree energ DENC   =    -76185.31762890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.96880029
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.18395014
  eigenvalues    EBANDS =     -7122.59231269
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.18567412 eV

  energy without entropy =     -955.36962426  energy(sigma->0) =     -955.24699084


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




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



 eigenvalue-minimisations  :  3201
 total energy-change (2. order) :-0.3988748E+00  (-0.3983414E+00)
 number of electron     560.0000391 magnetization 
 augmentation part       51.8880286 magnetization 

 Broyden mixing:
  rms(total) = 0.81247E+01    rms(broyden)= 0.81191E+01
  rms(prec ) = 0.84374E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.51160063
  -Hartree energ DENC   =    -76185.31762890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.96880029
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.18364365
  eigenvalues    EBANDS =     -7122.99088100
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.58454893 eV

  energy without entropy =     -955.76819257  energy(sigma->0) =     -955.64576347


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




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



 eigenvalue-minimisations  :  3093
 total energy-change (2. order) : 0.1079898E+03  (-0.4715477E+02)
 number of electron     560.0000326 magnetization 
 augmentation part       42.2496106 magnetization 

 Broyden mixing:
  rms(total) = 0.37635E+01    rms(broyden)= 0.37611E+01
  rms(prec ) = 0.37971E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1331
  1.1331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.51160063
  -Hartree energ DENC   =    -77511.54199314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.82223968
  PAW double counting   =     45892.51573311   -45495.88571223
  entropy T*S    EENTRO =         0.06472111
  eigenvalues    EBANDS =     -5748.79852682
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.59476668 eV

  energy without entropy =     -847.65948779  energy(sigma->0) =     -847.61634038


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




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



 eigenvalue-minimisations  :  3516
 total energy-change (2. order) : 0.5940909E+00  (-0.1487709E+01)
 number of electron     560.0000326 magnetization 
 augmentation part       41.5633087 magnetization 

 Broyden mixing:
  rms(total) = 0.14793E+01    rms(broyden)= 0.14791E+01
  rms(prec ) = 0.15089E+01
  weight for this iteration     100.00

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.51160063
  -Hartree energ DENC   =    -77729.30531615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1810.97649214
  PAW double counting   =     65485.34203748   -65088.39132736
  entropy T*S    EENTRO =         0.09475741
  eigenvalues    EBANDS =     -5541.94609090
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.00067576 eV

  energy without entropy =     -847.09543317  energy(sigma->0) =     -847.03226156


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) : 0.3269379E+00  (-0.1690460E+00)
 number of electron     560.0000329 magnetization 
 augmentation part       41.7850056 magnetization 

 Broyden mixing:
  rms(total) = 0.60195E+00    rms(broyden)= 0.60187E+00
  rms(prec ) = 0.62144E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4926
  1.0775  1.0775  2.3229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.51160063
  -Hartree energ DENC   =    -77842.35627401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1815.02736664
  PAW double counting   =     75893.43508428   -75496.50611050
  entropy T*S    EENTRO =         0.04228078
  eigenvalues    EBANDS =     -5432.54485663
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.67373781 eV

  energy without entropy =     -846.71601859  energy(sigma->0) =     -846.68783140


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




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



 eigenvalue-minimisations  :  3372
 total energy-change (2. order) : 0.8049528E-01  (-0.7546229E-01)
 number of electron     560.0000326 magnetization 
 augmentation part       41.7040951 magnetization 

 Broyden mixing:
  rms(total) = 0.15909E+00    rms(broyden)= 0.15874E+00
  rms(prec ) = 0.17588E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3762
  2.4670  1.1222  1.1222  0.7935

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.51160063
  -Hartree energ DENC   =    -77964.43634171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.20139382
  PAW double counting   =     82731.60442940   -82335.23904229
  entropy T*S    EENTRO =         0.07168479
  eigenvalues    EBANDS =     -5315.02413816
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.59324254 eV

  energy without entropy =     -846.66492732  energy(sigma->0) =     -846.61713746


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




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



 eigenvalue-minimisations  :  3624
 total energy-change (2. order) : 0.4814313E-01  (-0.1807774E-01)
 number of electron     560.0000330 magnetization 
 augmentation part       41.6767067 magnetization 

 Broyden mixing:
  rms(total) = 0.15114E+00    rms(broyden)= 0.15055E+00
  rms(prec ) = 0.16746E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2057
  2.5037  1.1384  1.1384  0.6240  0.6240

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.51160063
  -Hartree energ DENC   =    -77988.77462090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.11068664
  PAW double counting   =     83121.29440374   -82724.93944551
  entropy T*S    EENTRO =         0.12665723
  eigenvalues    EBANDS =     -5291.59155223
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.54509940 eV

  energy without entropy =     -846.67175663  energy(sigma->0) =     -846.58731848


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




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



 eigenvalue-minimisations  :  3588
 total energy-change (2. order) : 0.1707874E-01  (-0.1119404E-01)
 number of electron     560.0000326 magnetization 
 augmentation part       41.6743843 magnetization 

 Broyden mixing:
  rms(total) = 0.10012E+00    rms(broyden)= 0.99569E-01
  rms(prec ) = 0.11401E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1450
  2.5522  1.2303  1.1041  0.7944  0.7944  0.3946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.51160063
  -Hartree energ DENC   =    -77997.19763600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.27671483
  PAW double counting   =     83095.76633469   -82699.38371838
  entropy T*S    EENTRO =         0.13386159
  eigenvalues    EBANDS =     -5283.35234901
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.52802066 eV

  energy without entropy =     -846.66188225  energy(sigma->0) =     -846.57264119


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




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



 eigenvalue-minimisations  :  3507
 total energy-change (2. order) : 0.1440734E-02  (-0.1438480E-01)
 number of electron     560.0000327 magnetization 
 augmentation part       41.6751197 magnetization 

 Broyden mixing:
  rms(total) = 0.83311E-01    rms(broyden)= 0.82833E-01
  rms(prec ) = 0.10349E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1092
  2.5484  1.6929  0.9524  0.9524  0.6449  0.4867  0.4867

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.51160063
  -Hartree energ DENC   =    -78008.75131360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.45435391
  PAW double counting   =     83031.57797472   -82635.16092687
  entropy T*S    EENTRO =         0.13517919
  eigenvalues    EBANDS =     -5272.01061889
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.52657993 eV

  energy without entropy =     -846.66175911  energy(sigma->0) =     -846.57163966


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




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



 eigenvalue-minimisations  :  3444
 total energy-change (2. order) : 0.9450380E-02  (-0.1049677E-01)
 number of electron     560.0000327 magnetization 
 augmentation part       41.6748417 magnetization 

 Broyden mixing:
  rms(total) = 0.71414E-01    rms(broyden)= 0.70693E-01
  rms(prec ) = 0.90709E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0731
  2.5501  1.6870  0.9611  0.9611  0.8730  0.8730  0.4166  0.2627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.51160063
  -Hartree energ DENC   =    -78018.89345665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.57552966
  PAW double counting   =     82750.08117847   -82353.60687194
  entropy T*S    EENTRO =         0.14199053
  eigenvalues    EBANDS =     -5262.04427123
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.51712955 eV

  energy without entropy =     -846.65912008  energy(sigma->0) =     -846.56445972


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




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



 eigenvalue-minimisations  :  3651
 total energy-change (2. order) : 0.5477543E-02  (-0.3993860E-02)
 number of electron     560.0000327 magnetization 
 augmentation part       41.6717823 magnetization 

 Broyden mixing:
  rms(total) = 0.40543E-01    rms(broyden)= 0.40230E-01
  rms(prec ) = 0.50072E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0786
  2.5219  2.3445  1.0408  1.0408  0.7852  0.7852  0.4718  0.4297  0.2873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.51160063
  -Hartree energ DENC   =    -78028.35268784
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.63644657
  PAW double counting   =     82667.49668393   -82271.00227790
  entropy T*S    EENTRO =         0.14292425
  eigenvalues    EBANDS =     -5252.66151263
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.51165200 eV

  energy without entropy =     -846.65457625  energy(sigma->0) =     -846.55929342


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) : 0.3654638E-02  (-0.1585131E-02)
 number of electron     560.0000327 magnetization 
 augmentation part       41.6728338 magnetization 

 Broyden mixing:
  rms(total) = 0.24094E-01    rms(broyden)= 0.23960E-01
  rms(prec ) = 0.34234E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0857
  2.5438  2.5438  1.0722  1.0722  0.8838  0.8838  0.6087  0.6087  0.3722  0.2679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.51160063
  -Hartree energ DENC   =    -78041.03204417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.72727407
  PAW double counting   =     82451.50452761   -82054.95709170
  entropy T*S    EENTRO =         0.14594155
  eigenvalues    EBANDS =     -5240.12537635
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.50799736 eV

  energy without entropy =     -846.65393892  energy(sigma->0) =     -846.55664455


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) : 0.1629533E-03  (-0.6160390E-03)
 number of electron     560.0000327 magnetization 
 augmentation part       41.6736922 magnetization 

 Broyden mixing:
  rms(total) = 0.17547E-01    rms(broyden)= 0.17491E-01
  rms(prec ) = 0.24635E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0785
  2.6143  2.6143  1.1466  1.1466  0.9072  0.9072  0.8626  0.5078  0.5078  0.3774
  0.2713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.51160063
  -Hartree energ DENC   =    -78051.57382445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.76775761
  PAW double counting   =     82392.24341131   -81995.67319890
  entropy T*S    EENTRO =         0.14741806
  eigenvalues    EBANDS =     -5229.64816966
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.50783441 eV

  energy without entropy =     -846.65525247  energy(sigma->0) =     -846.55697376


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




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



 eigenvalue-minimisations  :  3390
 total energy-change (2. order) :-0.1251112E-02  (-0.4215394E-03)
 number of electron     560.0000327 magnetization 
 augmentation part       41.6746690 magnetization 

 Broyden mixing:
  rms(total) = 0.17721E-01    rms(broyden)= 0.17649E-01
  rms(prec ) = 0.22930E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0833
  2.7052  2.6475  1.1456  1.1456  1.1459  1.1459  0.7103  0.7103  0.5035  0.5035
  0.3652  0.2710

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.51160063
  -Hartree energ DENC   =    -78059.34740482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.79978990
  PAW double counting   =     82389.05479889   -81992.47423226
  entropy T*S    EENTRO =         0.14768913
  eigenvalues    EBANDS =     -5221.91849799
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.50908552 eV

  energy without entropy =     -846.65677466  energy(sigma->0) =     -846.55831523


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




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



 eigenvalue-minimisations  :  3498
 total energy-change (2. order) :-0.1860986E-02  (-0.4177716E-03)
 number of electron     560.0000327 magnetization 
 augmentation part       41.6733185 magnetization 

 Broyden mixing:
  rms(total) = 0.12477E-01    rms(broyden)= 0.12380E-01
  rms(prec ) = 0.16807E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0908
  3.0130  2.5659  1.2317  1.2317  1.2281  1.2281  0.7029  0.7029  0.5926  0.5926
  0.4714  0.2721  0.3479

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.51160063
  -Hartree energ DENC   =    -78066.78020057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.82863077
  PAW double counting   =     82402.87165342   -82006.28842724
  entropy T*S    EENTRO =         0.14929126
  eigenvalues    EBANDS =     -5214.52066577
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.51094651 eV

  energy without entropy =     -846.66023777  energy(sigma->0) =     -846.56071026


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.2527182E-02  (-0.1418809E-03)
 number of electron     560.0000327 magnetization 
 augmentation part       41.6728077 magnetization 

 Broyden mixing:
  rms(total) = 0.67801E-02    rms(broyden)= 0.67439E-02
  rms(prec ) = 0.98926E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1635
  3.5888  2.5883  2.2465  1.0297  1.0283  1.0283  0.9720  0.9720  0.6367  0.6367
  0.4705  0.4705  0.2719  0.3485

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.51160063
  -Hartree energ DENC   =    -78073.30162949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.85546527
  PAW double counting   =     82420.73541647   -82024.14963387
  entropy T*S    EENTRO =         0.14930086
  eigenvalues    EBANDS =     -5208.03116454
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.51347369 eV

  energy without entropy =     -846.66277455  energy(sigma->0) =     -846.56324064


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.3463917E-02  (-0.9277386E-04)
 number of electron     560.0000327 magnetization 
 augmentation part       41.6723375 magnetization 

 Broyden mixing:
  rms(total) = 0.61459E-02    rms(broyden)= 0.60859E-02
  rms(prec ) = 0.81504E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1947
  4.2667  2.5887  2.3721  1.1457  1.1457  1.0398  1.0398  0.8151  0.6850  0.6850
  0.5404  0.5404  0.4399  0.2719  0.3448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.51160063
  -Hartree energ DENC   =    -78080.37843647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.87229031
  PAW double counting   =     82449.04522090   -82052.46055757
  entropy T*S    EENTRO =         0.15005131
  eigenvalues    EBANDS =     -5200.97427770
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.51693761 eV

  energy without entropy =     -846.66698892  energy(sigma->0) =     -846.56695471


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.1771296E-02  (-0.4450819E-04)
 number of electron     560.0000327 magnetization 
 augmentation part       41.6721819 magnetization 

 Broyden mixing:
  rms(total) = 0.47772E-02    rms(broyden)= 0.47709E-02
  rms(prec ) = 0.60989E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2315
  4.9959  2.6247  2.2214  1.5458  1.1014  1.1014  0.9751  0.9751  0.7343  0.7343
  0.5754  0.5754  0.4633  0.4633  0.2719  0.3461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.51160063
  -Hartree energ DENC   =    -78083.56360681
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.87925061
  PAW double counting   =     82455.18849082   -82058.60512640
  entropy T*S    EENTRO =         0.15032211
  eigenvalues    EBANDS =     -5197.79681084
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.51870891 eV

  energy without entropy =     -846.66903101  energy(sigma->0) =     -846.56881627


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.1264945E-02  (-0.1637259E-04)
 number of electron     560.0000327 magnetization 
 augmentation part       41.6718989 magnetization 

 Broyden mixing:
  rms(total) = 0.24327E-02    rms(broyden)= 0.23884E-02
  rms(prec ) = 0.31284E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2577
  5.6698  2.6497  2.3387  1.5886  1.0821  1.0821  1.0252  1.0252  0.7301  0.7301
  0.6853  0.6046  0.6046  0.4731  0.4731  0.2719  0.3462

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.51160063
  -Hartree energ DENC   =    -78085.42107330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.88148597
  PAW double counting   =     82452.77767460   -82056.19583275
  entropy T*S    EENTRO =         0.15046314
  eigenvalues    EBANDS =     -5195.94146312
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.51997385 eV

  energy without entropy =     -846.67043699  energy(sigma->0) =     -846.57012823


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




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



 eigenvalue-minimisations  :  2931
 total energy-change (2. order) :-0.6037344E-03  (-0.6134592E-05)
 number of electron     560.0000327 magnetization 
 augmentation part       41.6718638 magnetization 

 Broyden mixing:
  rms(total) = 0.17027E-02    rms(broyden)= 0.17003E-02
  rms(prec ) = 0.20990E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2919
  6.1027  2.7981  2.5127  1.4879  1.4879  1.1697  1.0857  0.8550  0.8550  0.7238
  0.7238  0.7246  0.5914  0.5914  0.4630  0.4630  0.2719  0.3462

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.51160063
  -Hartree energ DENC   =    -78086.06882937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.87949409
  PAW double counting   =     82456.63242286   -82060.05176497
  entropy T*S    EENTRO =         0.15020877
  eigenvalues    EBANDS =     -5195.29088058
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.52057758 eV

  energy without entropy =     -846.67078635  energy(sigma->0) =     -846.57064717


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




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



 eigenvalue-minimisations  :  2625
 total energy-change (2. order) :-0.5193818E-03  (-0.5694394E-05)
 number of electron     560.0000327 magnetization 
 augmentation part       41.6721816 magnetization 

 Broyden mixing:
  rms(total) = 0.16388E-02    rms(broyden)= 0.16282E-02
  rms(prec ) = 0.19395E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3556
  6.8788  3.0455  2.5645  2.1669  1.2043  1.0994  1.0994  1.0279  1.0279  0.7672
  0.7672  0.6809  0.6809  0.5955  0.5955  0.2719  0.4679  0.4679  0.3461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.51160063
  -Hartree energ DENC   =    -78086.52758399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.87615641
  PAW double counting   =     82461.19811279   -82064.61860872
  entropy T*S    EENTRO =         0.15013290
  eigenvalues    EBANDS =     -5194.82807797
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.52109697 eV

  energy without entropy =     -846.67122986  energy(sigma->0) =     -846.57114127


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




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



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.2684740E-03  (-0.2400078E-05)
 number of electron     560.0000327 magnetization 
 augmentation part       41.6720692 magnetization 

 Broyden mixing:
  rms(total) = 0.81363E-03    rms(broyden)= 0.80606E-03
  rms(prec ) = 0.99946E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3792
  7.3246  3.1049  2.5362  2.2682  1.2267  1.2267  1.0486  1.0486  1.0413  0.9273
  0.9273  0.7581  0.7581  0.6224  0.6224  0.5876  0.2719  0.4687  0.4687  0.3461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.51160063
  -Hartree energ DENC   =    -78086.75583299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.87667428
  PAW double counting   =     82459.34272141   -82062.76380268
  entropy T*S    EENTRO =         0.15005146
  eigenvalues    EBANDS =     -5194.59994853
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.52136544 eV

  energy without entropy =     -846.67141690  energy(sigma->0) =     -846.57138259


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




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



 eigenvalue-minimisations  :  1977
 total energy-change (2. order) :-0.1095726E-03  (-0.1223275E-05)
 number of electron     560.0000327 magnetization 
 augmentation part       41.6720152 magnetization 

 Broyden mixing:
  rms(total) = 0.49890E-03    rms(broyden)= 0.49601E-03
  rms(prec ) = 0.60129E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3796
  7.3741  3.2782  2.4975  2.0935  2.0935  1.0098  1.0098  1.0885  1.0885  0.8901
  0.8901  0.7477  0.7477  0.6391  0.6391  0.6795  0.6517  0.2719  0.4680  0.4680
  0.3461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.51160063
  -Hartree energ DENC   =    -78086.86717404
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.87707212
  PAW double counting   =     82458.13343966   -82061.55417922
  entropy T*S    EENTRO =         0.15006944
  eigenvalues    EBANDS =     -5194.48947459
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.52147501 eV

  energy without entropy =     -846.67154445  energy(sigma->0) =     -846.57149816


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




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



 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.6119748E-04  (-0.3598123E-06)
 number of electron     560.0000327 magnetization 
 augmentation part       41.6720117 magnetization 

 Broyden mixing:
  rms(total) = 0.27053E-03    rms(broyden)= 0.27006E-03
  rms(prec ) = 0.33775E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4385
  7.7184  3.7984  2.6095  2.4913  2.1131  1.0307  1.0307  1.1033  1.0417  1.0417
  0.9313  0.9313  0.7724  0.7724  0.8419  0.6302  0.6302  0.6038  0.2719  0.4683
  0.4683  0.3461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.51160063
  -Hartree energ DENC   =    -78086.84099502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.87677223
  PAW double counting   =     82457.55815675   -82060.97868467
  entropy T*S    EENTRO =         0.14999838
  eigenvalues    EBANDS =     -5194.51555550
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.52153621 eV

  energy without entropy =     -846.67153459  energy(sigma->0) =     -846.57153567


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




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



 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.3382740E-04  (-0.2912193E-06)
 number of electron     560.0000327 magnetization 
 augmentation part       41.6720176 magnetization 

 Broyden mixing:
  rms(total) = 0.14335E-03    rms(broyden)= 0.14280E-03
  rms(prec ) = 0.17280E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4528
  7.8002  4.1089  2.6168  2.6168  1.7714  1.7714  0.9938  0.9938  1.1223  1.1223
  0.9764  0.9764  0.7733  0.7733  0.7926  0.7926  0.6295  0.6295  0.5980  0.2719
  0.4683  0.4683  0.3461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.51160063
  -Hartree energ DENC   =    -78086.86423842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.87692449
  PAW double counting   =     82456.83832080   -82060.25857565
  entropy T*S    EENTRO =         0.14995756
  eigenvalues    EBANDS =     -5194.49273043
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.52157004 eV

  energy without entropy =     -846.67152759  energy(sigma->0) =     -846.57155589


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




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



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.7772884E-05  (-0.1316820E-06)
 number of electron     560.0000327 magnetization 
 augmentation part       41.6720176 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.51160063
  -Hartree energ DENC   =    -78086.87146960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.87692627
  PAW double counting   =     82456.69609867   -82060.11626534
  entropy T*S    EENTRO =         0.14993808
  eigenvalues    EBANDS =     -5194.48557751
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.52157781 eV

  energy without entropy =     -846.67151589  energy(sigma->0) =     -846.57155717


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




 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 -90.0958       2 -90.1179       3 -90.1515       4 -89.9219       5 -89.9598
       6 -90.1101       7 -90.2634       8 -90.0551       9 -90.0705      10 -89.6268
      11 -89.9218      12 -90.2152      13 -90.1079      14 -90.0455      15 -90.2298
      16 -90.0791      17 -90.9912      18 -89.9255      19 -90.1928      20 -90.0774
      21 -90.2628      22 -90.0187      23 -90.0019      24 -90.5198      25 -89.9268
      26 -90.3537      27 -90.0899      28 -91.1099      29 -90.6361      30 -90.4602
      31 -90.1872      32 -75.4758      33 -76.0723      34 -75.9921      35 -76.0205
      36 -76.4684      37 -75.9563      38 -75.9852      39 -75.6579      40 -75.9906
      41 -76.1289      42 -76.0110      43 -75.7211      44 -75.9797      45 -76.2070
      46 -75.9566      47 -76.4943      48 -75.4584      49 -75.9433      50 -75.9460
      51 -75.8433      52 -76.4555      53 -76.0831      54 -76.0036      55 -76.1365
      56 -75.9976      57 -76.1187      58 -76.0072      59 -76.1735      60 -75.9447
      61 -75.9143      62 -76.3396      63 -75.4644      64 -76.2754      65 -75.9529
      66 -76.7215      67 -76.5005      68 -76.2114      69 -75.9503      70 -76.3851
      71 -76.0093      72 -76.2122      73 -76.0030      74 -76.3461      75 -76.0232
      76 -76.5423      77 -76.0722      78 -76.2039      79 -75.4621      80 -75.8810
      81 -75.9334      82 -76.3965      83 -76.5061      84 -76.0015      85 -75.9847
      86 -76.7073      87 -76.0199      88 -76.3233      89 -76.0160      90 -76.2725
      91 -75.9524      92 -75.9644      93 -75.9671      94 -75.7556      95 -76.2794
      96 -76.3058      97 -76.1487      98 -76.1685      99 -75.7327     100 -75.7178
     101 -75.9892     102 -38.9548     103 -40.6978     104 -38.9682     105 -40.6776
     106 -38.9368     107 -40.7235     108 -38.9549     109 -40.7311     110 -40.2710
     111 -40.1745     112 -40.4317     113 -40.0364     114 -39.8470     115 -40.0566
     116 -40.2709     117 -40.0528
 
 
 
 E-fermi :  -2.3074     XC(G=0):  -6.1310     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.2092      2.00000
      2     -21.6896      2.00000
      3     -21.6415      2.00000
      4     -21.5335      2.00000
      5     -21.4956      2.00000
      6     -21.3859      2.00000
      7     -21.3736      2.00000
      8     -21.3478      2.00000
      9     -21.3153      2.00000
     10     -21.2819      2.00000
     11     -21.2731      2.00000
     12     -21.2560      2.00000
     13     -21.1778      2.00000
     14     -21.1085      2.00000
     15     -21.0138      2.00000
     16     -20.9665      2.00000
     17     -20.9330      2.00000
     18     -20.9170      2.00000
     19     -20.8257      2.00000
     20     -20.8190      2.00000
     21     -20.7757      2.00000
     22     -20.7686      2.00000
     23     -20.7498      2.00000
     24     -20.6968      2.00000
     25     -20.5949      2.00000
     26     -20.5258      2.00000
     27     -20.4502      2.00000
     28     -20.4092      2.00000
     29     -20.3492      2.00000
     30     -20.3306      2.00000
     31     -20.3100      2.00000
     32     -20.2809      2.00000
     33     -20.2421      2.00000
     34     -20.1911      2.00000
     35     -20.1746      2.00000
     36     -20.1183      2.00000
     37     -20.1111      2.00000
     38     -20.0719      2.00000
     39     -20.0561      2.00000
     40     -20.0381      2.00000
     41     -19.9891      2.00000
     42     -19.9457      2.00000
     43     -19.9400      2.00000
     44     -19.9139      2.00000
     45     -19.8922      2.00000
     46     -19.8439      2.00000
     47     -19.8311      2.00000
     48     -19.8053      2.00000
     49     -19.7719      2.00000
     50     -19.7515      2.00000
     51     -19.7387      2.00000
     52     -19.7333      2.00000
     53     -19.7099      2.00000
     54     -19.6895      2.00000
     55     -19.6723      2.00000
     56     -19.6690      2.00000
     57     -19.6682      2.00000
     58     -19.6599      2.00000
     59     -19.6401      2.00000
     60     -19.6391      2.00000
     61     -19.6332      2.00000
     62     -19.6218      2.00000
     63     -19.6186      2.00000
     64     -19.6029      2.00000
     65     -19.5871      2.00000
     66     -19.5713      2.00000
     67     -19.5613      2.00000
     68     -19.5529      2.00000
     69     -19.5467      2.00000
     70     -19.4072      2.00000
     71     -11.5372      2.00000
     72     -11.1079      2.00000
     73     -11.0219      2.00000
     74     -10.7736      2.00000
     75     -10.7677      2.00000
     76     -10.7240      2.00000
     77     -10.7036      2.00000
     78     -10.6683      2.00000
     79     -10.6276      2.00000
     80     -10.5090      2.00000
     81     -10.3388      2.00000
     82      -9.9676      2.00000
     83      -9.9519      2.00000
     84      -9.8952      2.00000
     85      -9.7784      2.00000
     86      -9.7742      2.00000
     87      -9.7484      2.00000
     88      -9.6998      2.00000
     89      -9.6870      2.00000
     90      -9.5927      2.00000
     91      -9.5614      2.00000
     92      -9.2619      2.00000
     93      -9.0130      2.00000
     94      -8.9008      2.00000
     95      -8.8689      2.00000
     96      -8.7974      2.00000
     97      -8.7438      2.00000
     98      -8.7264      2.00000
     99      -8.6375      2.00000
    100      -8.6064      2.00000
    101      -8.5633      2.00000
    102      -8.5103      2.00000
    103      -8.4284      2.00000
    104      -8.3265      2.00000
    105      -8.2963      2.00000
    106      -8.2413      2.00000
    107      -8.1523      2.00000
    108      -8.1101      2.00000
    109      -8.0244      2.00000
    110      -8.0167      2.00000
    111      -8.0075      2.00000
    112      -7.9875      2.00000
    113      -7.9078      2.00000
    114      -7.8840      2.00000
    115      -7.8784      2.00000
    116      -7.8393      2.00000
    117      -7.8202      2.00000
    118      -7.8032      2.00000
    119      -7.7557      2.00000
    120      -7.7245      2.00000
    121      -7.6969      2.00000
    122      -7.6574      2.00000
    123      -7.6555      2.00000
    124      -7.6110      2.00000
    125      -7.5658      2.00000
    126      -7.5404      2.00000
    127      -7.5160      2.00000
    128      -7.4805      2.00000
    129      -7.4637      2.00000
    130      -7.4385      2.00000
    131      -7.4050      2.00000
    132      -7.3872      2.00000
    133      -7.3459      2.00000
    134      -7.3390      2.00000
    135      -7.3327      2.00000
    136      -7.2434      2.00000
    137      -7.2067      2.00000
    138      -7.1839      2.00000
    139      -6.9817      2.00000
    140      -6.9107      2.00000
    141      -6.7264      2.00000
    142      -6.3752      2.00000
    143      -6.0480      2.00000
    144      -5.8271      2.00000
    145      -5.7388      2.00000
    146      -5.6680      2.00000
    147      -5.6610      2.00000
    148      -5.5797      2.00000
    149      -5.5058      2.00000
    150      -5.4802      2.00000
    151      -5.4330      2.00000
    152      -5.4134      2.00000
    153      -5.3846      2.00000
    154      -5.3501      2.00000
    155      -5.3339      2.00000
    156      -5.2864      2.00000
    157      -5.2791      2.00000
    158      -5.2736      2.00000
    159      -5.2450      2.00000
    160      -5.2158      2.00000
    161      -5.2095      2.00000
    162      -5.1614      2.00000
    163      -5.1384      2.00000
    164      -5.1281      2.00000
    165      -5.1076      2.00000
    166      -5.0961      2.00000
    167      -5.0428      2.00000
    168      -4.9976      2.00000
    169      -4.9617      2.00000
    170      -4.9303      2.00000
    171      -4.9196      2.00000
    172      -4.9056      2.00000
    173      -4.8860      2.00000
    174      -4.8375      2.00000
    175      -4.8273      2.00000
    176      -4.8180      2.00000
    177      -4.7889      2.00000
    178      -4.7628      2.00000
    179      -4.7133      2.00000
    180      -4.6998      2.00000
    181      -4.6743      2.00000
    182      -4.6487      2.00000
    183      -4.6415      2.00000
    184      -4.6217      2.00000
    185      -4.5863      2.00000
    186      -4.5651      2.00000
    187      -4.5497      2.00000
    188      -4.5402      2.00000
    189      -4.5356      2.00000
    190      -4.5170      2.00000
    191      -4.4984      2.00000
    192      -4.4484      2.00000
    193      -4.4308      2.00000
    194      -4.4196      2.00000
    195      -4.4020      2.00000
    196      -4.3921      2.00000
    197      -4.3468      2.00000
    198      -4.3352      2.00000
    199      -4.3267      2.00000
    200      -4.2736      2.00000
    201      -4.2478      2.00000
    202      -4.2156      2.00000
    203      -4.1890      2.00000
    204      -4.1640      2.00000
    205      -4.1458      2.00000
    206      -4.1338      2.00000
    207      -4.1146      2.00000
    208      -4.0810      2.00000
    209      -4.0721      2.00000
    210      -4.0561      2.00000
    211      -4.0483      2.00000
    212      -4.0207      2.00000
    213      -3.9814      2.00000
    214      -3.9154      2.00000
    215      -3.8888      2.00000
    216      -3.8713      2.00000
    217      -3.8515      2.00000
    218      -3.8082      2.00000
    219      -3.7908      2.00000
    220      -3.7734      2.00000
    221      -3.7607      2.00000
    222      -3.7412      2.00000
    223      -3.7185      2.00000
    224      -3.6819      2.00000
    225      -3.6626      2.00000
    226      -3.6311      2.00000
    227      -3.6219      2.00000
    228      -3.6022      2.00000
    229      -3.5823      2.00000
    230      -3.5736      2.00000
    231      -3.5604      2.00000
    232      -3.5523      2.00000
    233      -3.5420      2.00000
    234      -3.4925      2.00000
    235      -3.4852      2.00000
    236      -3.4273      2.00000
    237      -3.4191      2.00000
    238      -3.4069      2.00000
    239      -3.3914      2.00000
    240      -3.3688      2.00000
    241      -3.3637      2.00000
    242      -3.3245      2.00000
    243      -3.2981      2.00000
    244      -3.2824      2.00000
    245      -3.2592      2.00000
    246      -3.2149      2.00000
    247      -3.1921      2.00000
    248      -3.1702      2.00000
    249      -3.1610      2.00000
    250      -3.1524      2.00000
    251      -3.1265      2.00000
    252      -3.1073      2.00000
    253      -3.0822      2.00000
    254      -3.0566      2.00000
    255      -3.0327      2.00000
    256      -3.0090      2.00001
    257      -2.9971      2.00001
    258      -2.9646      2.00003
    259      -2.9620      2.00004
    260      -2.9445      2.00006
    261      -2.9406      2.00007
    262      -2.9028      2.00021
    263      -2.8839      2.00035
    264      -2.8587      2.00068
    265      -2.8539      2.00077
    266      -2.7963      2.00296
    267      -2.7528      2.00718
    268      -2.7203      2.01291
    269      -2.7023      2.01734
    270      -2.6634      2.03042
    271      -2.6541      2.03420
    272      -2.5897      2.06270
    273      -2.5503      2.07088
    274      -2.5389      2.06940
    275      -2.5038      2.04638
    276      -2.4923      2.03079
    277      -2.4601      1.96031
    278      -2.4372      1.88167
    279      -2.4102      1.75526
    280      -2.3976      1.68420
    281       2.6736     -0.00000
    282       3.1129      0.00000
    283       3.6595      0.00000
    284       4.0468      0.00000
    285       4.3715      0.00000
    286       4.3940      0.00000
    287       4.4845      0.00000
    288       4.5778      0.00000
    289       4.6544      0.00000
    290       4.8533      0.00000
    291       4.9645      0.00000
    292       5.0727      0.00000
    293       5.1080      0.00000
    294       5.2885      0.00000
    295       5.2976      0.00000
    296       5.3747      0.00000
    297       5.3967      0.00000
    298       5.4479      0.00000
    299       5.5235      0.00000
    300       5.5457      0.00000
    301       5.5868      0.00000
    302       5.7233      0.00000
    303       5.7778      0.00000
    304       5.8332      0.00000
    305       5.8634      0.00000
    306       5.9474      0.00000
    307       6.0258      0.00000
    308       6.1112      0.00000
    309       6.1477      0.00000
    310       6.2286      0.00000
    311       6.2542      0.00000
    312       6.2782      0.00000
    313       6.3364      0.00000
    314       6.3774      0.00000
    315       6.4207      0.00000
    316       6.4442      0.00000
    317       6.4750      0.00000
    318       6.4989      0.00000
    319       6.5596      0.00000
    320       6.5611      0.00000
    321       6.6130      0.00000
    322       6.6276      0.00000
    323       6.6468      0.00000
    324       6.7005      0.00000
    325       6.7032      0.00000
    326       6.7697      0.00000
    327       6.7927      0.00000
    328       6.8051      0.00000
    329       6.8587      0.00000
    330       6.8874      0.00000
    331       6.9202      0.00000
    332       6.9353      0.00000
    333       6.9477      0.00000
    334       7.0006      0.00000
    335       7.0268      0.00000
    336       7.0547      0.00000
    337       7.0922      0.00000
    338       7.1084      0.00000
    339       7.1282      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1898      2.00000
      2     -21.7374      2.00000
      3     -21.5982      2.00000
      4     -21.5328      2.00000
      5     -21.4629      2.00000
      6     -21.4438      2.00000
      7     -21.4087      2.00000
      8     -21.3365      2.00000
      9     -21.2841      2.00000
     10     -21.2582      2.00000
     11     -21.2333      2.00000
     12     -21.1957      2.00000
     13     -21.1603      2.00000
     14     -21.1402      2.00000
     15     -21.1275      2.00000
     16     -21.0942      2.00000
     17     -21.0382      2.00000
     18     -20.9864      2.00000
     19     -20.8037      2.00000
     20     -20.7728      2.00000
     21     -20.7397      2.00000
     22     -20.7385      2.00000
     23     -20.6654      2.00000
     24     -20.6251      2.00000
     25     -20.5075      2.00000
     26     -20.4870      2.00000
     27     -20.4615      2.00000
     28     -20.4327      2.00000
     29     -20.4156      2.00000
     30     -20.3765      2.00000
     31     -20.2745      2.00000
     32     -20.2398      2.00000
     33     -20.1921      2.00000
     34     -20.1769      2.00000
     35     -20.1543      2.00000
     36     -20.1518      2.00000
     37     -20.1301      2.00000
     38     -20.0689      2.00000
     39     -20.0360      2.00000
     40     -20.0166      2.00000
     41     -19.9787      2.00000
     42     -19.9495      2.00000
     43     -19.9194      2.00000
     44     -19.8996      2.00000
     45     -19.8784      2.00000
     46     -19.8635      2.00000
     47     -19.8404      2.00000
     48     -19.7886      2.00000
     49     -19.7879      2.00000
     50     -19.7705      2.00000
     51     -19.7570      2.00000
     52     -19.7271      2.00000
     53     -19.7169      2.00000
     54     -19.7081      2.00000
     55     -19.6882      2.00000
     56     -19.6768      2.00000
     57     -19.6683      2.00000
     58     -19.6611      2.00000
     59     -19.6514      2.00000
     60     -19.6444      2.00000
     61     -19.6407      2.00000
     62     -19.6324      2.00000
     63     -19.6275      2.00000
     64     -19.6142      2.00000
     65     -19.6020      2.00000
     66     -19.5726      2.00000
     67     -19.5657      2.00000
     68     -19.5505      2.00000
     69     -19.5472      2.00000
     70     -19.4043      2.00000
     71     -11.3109      2.00000
     72     -11.2129      2.00000
     73     -11.0119      2.00000
     74     -10.9141      2.00000
     75     -10.8549      2.00000
     76     -10.7071      2.00000
     77     -10.5243      2.00000
     78     -10.5027      2.00000
     79     -10.4577      2.00000
     80     -10.4251      2.00000
     81     -10.3792      2.00000
     82     -10.3394      2.00000
     83     -10.3266      2.00000
     84     -10.1867      2.00000
     85      -9.8533      2.00000
     86      -9.8067      2.00000
     87      -9.7897      2.00000
     88      -9.6723      2.00000
     89      -9.3403      2.00000
     90      -9.1605      2.00000
     91      -9.1303      2.00000
     92      -9.0738      2.00000
     93      -9.0666      2.00000
     94      -9.0416      2.00000
     95      -9.0054      2.00000
     96      -8.9260      2.00000
     97      -8.8912      2.00000
     98      -8.7902      2.00000
     99      -8.7330      2.00000
    100      -8.6889      2.00000
    101      -8.6155      2.00000
    102      -8.5300      2.00000
    103      -8.3724      2.00000
    104      -8.3441      2.00000
    105      -8.2784      2.00000
    106      -8.2043      2.00000
    107      -8.1446      2.00000
    108      -8.0727      2.00000
    109      -8.0432      2.00000
    110      -8.0141      2.00000
    111      -8.0127      2.00000
    112      -8.0020      2.00000
    113      -7.9373      2.00000
    114      -7.8666      2.00000
    115      -7.8411      2.00000
    116      -7.8225      2.00000
    117      -7.8148      2.00000
    118      -7.7782      2.00000
    119      -7.7490      2.00000
    120      -7.7115      2.00000
    121      -7.6771      2.00000
    122      -7.6105      2.00000
    123      -7.6032      2.00000
    124      -7.5753      2.00000
    125      -7.5607      2.00000
    126      -7.5397      2.00000
    127      -7.5121      2.00000
    128      -7.5028      2.00000
    129      -7.4817      2.00000
    130      -7.4493      2.00000
    131      -7.4114      2.00000
    132      -7.4011      2.00000
    133      -7.3692      2.00000
    134      -7.3400      2.00000
    135      -7.3389      2.00000
    136      -7.2820      2.00000
    137      -7.2580      2.00000
    138      -7.2428      2.00000
    139      -6.9485      2.00000
    140      -6.8980      2.00000
    141      -6.7129      2.00000
    142      -6.4211      2.00000
    143      -5.9708      2.00000
    144      -5.8617      2.00000
    145      -5.7123      2.00000
    146      -5.6935      2.00000
    147      -5.6857      2.00000
    148      -5.5852      2.00000
    149      -5.5544      2.00000
    150      -5.4649      2.00000
    151      -5.4541      2.00000
    152      -5.4150      2.00000
    153      -5.3919      2.00000
    154      -5.3611      2.00000
    155      -5.3214      2.00000
    156      -5.2789      2.00000
    157      -5.2279      2.00000
    158      -5.2188      2.00000
    159      -5.2015      2.00000
    160      -5.1841      2.00000
    161      -5.1673      2.00000
    162      -5.1328      2.00000
    163      -5.1263      2.00000
    164      -5.0892      2.00000
    165      -5.0701      2.00000
    166      -5.0658      2.00000
    167      -5.0465      2.00000
    168      -5.0190      2.00000
    169      -4.9770      2.00000
    170      -4.9653      2.00000
    171      -4.9448      2.00000
    172      -4.9318      2.00000
    173      -4.9230      2.00000
    174      -4.9005      2.00000
    175      -4.8790      2.00000
    176      -4.8494      2.00000
    177      -4.8295      2.00000
    178      -4.7632      2.00000
    179      -4.7482      2.00000
    180      -4.7196      2.00000
    181      -4.7015      2.00000
    182      -4.6669      2.00000
    183      -4.6263      2.00000
    184      -4.6066      2.00000
    185      -4.5929      2.00000
    186      -4.5619      2.00000
    187      -4.5548      2.00000
    188      -4.5335      2.00000
    189      -4.5081      2.00000
    190      -4.4709      2.00000
    191      -4.4639      2.00000
    192      -4.4418      2.00000
    193      -4.4255      2.00000
    194      -4.4099      2.00000
    195      -4.3935      2.00000
    196      -4.3690      2.00000
    197      -4.3301      2.00000
    198      -4.2883      2.00000
    199      -4.2797      2.00000
    200      -4.2692      2.00000
    201      -4.2535      2.00000
    202      -4.2132      2.00000
    203      -4.1784      2.00000
    204      -4.1367      2.00000
    205      -4.1159      2.00000
    206      -4.0979      2.00000
    207      -4.0889      2.00000
    208      -4.0490      2.00000
    209      -4.0434      2.00000
    210      -4.0171      2.00000
    211      -4.0001      2.00000
    212      -3.9733      2.00000
    213      -3.9629      2.00000
    214      -3.9546      2.00000
    215      -3.9331      2.00000
    216      -3.9116      2.00000
    217      -3.8846      2.00000
    218      -3.8454      2.00000
    219      -3.8044      2.00000
    220      -3.7958      2.00000
    221      -3.7776      2.00000
    222      -3.7601      2.00000
    223      -3.7389      2.00000
    224      -3.7184      2.00000
    225      -3.6996      2.00000
    226      -3.6901      2.00000
    227      -3.6669      2.00000
    228      -3.6299      2.00000
    229      -3.6157      2.00000
    230      -3.6007      2.00000
    231      -3.5871      2.00000
    232      -3.5712      2.00000
    233      -3.5555      2.00000
    234      -3.5097      2.00000
    235      -3.4955      2.00000
    236      -3.4580      2.00000
    237      -3.4419      2.00000
    238      -3.4252      2.00000
    239      -3.3979      2.00000
    240      -3.3844      2.00000
    241      -3.3298      2.00000
    242      -3.2818      2.00000
    243      -3.2586      2.00000
    244      -3.2506      2.00000
    245      -3.2377      2.00000
    246      -3.2143      2.00000
    247      -3.1748      2.00000
    248      -3.1638      2.00000
    249      -3.1526      2.00000
    250      -3.1378      2.00000
    251      -3.1062      2.00000
    252      -3.0736      2.00000
    253      -3.0652      2.00000
    254      -3.0485      2.00000
    255      -3.0190      2.00001
    256      -3.0034      2.00001
    257      -2.9737      2.00003
    258      -2.9721      2.00003
    259      -2.9488      2.00006
    260      -2.9257      2.00011
    261      -2.9248      2.00011
    262      -2.8997      2.00023
    263      -2.8714      2.00049
    264      -2.8397      2.00109
    265      -2.8178      2.00183
    266      -2.7881      2.00352
    267      -2.7673      2.00541
    268      -2.7266      2.01159
    269      -2.7151      2.01410
    270      -2.6928      2.02008
    271      -2.6088      2.05467
    272      -2.5956      2.06034
    273      -2.5873      2.06359
    274      -2.5537      2.07090
    275      -2.5238      2.06336
    276      -2.4923      2.03085
    277      -2.4903      2.02774
    278      -2.4548      1.94429
    279      -2.4484      1.92320
    280      -2.4168      1.78953
    281       2.9359     -0.00000
    282       3.5300      0.00000
    283       3.6148      0.00000
    284       3.7984      0.00000
    285       4.0501      0.00000
    286       4.2200      0.00000
    287       4.4529      0.00000
    288       4.6585      0.00000
    289       4.7095      0.00000
    290       4.7285      0.00000
    291       4.7972      0.00000
    292       4.8731      0.00000
    293       5.0476      0.00000
    294       5.1301      0.00000
    295       5.1961      0.00000
    296       5.3329      0.00000
    297       5.4700      0.00000
    298       5.5801      0.00000
    299       5.6369      0.00000
    300       5.6490      0.00000
    301       5.7779      0.00000
    302       5.7937      0.00000
    303       5.8253      0.00000
    304       5.9001      0.00000
    305       5.9562      0.00000
    306       5.9762      0.00000
    307       6.0321      0.00000
    308       6.1093      0.00000
    309       6.1684      0.00000
    310       6.2139      0.00000
    311       6.2175      0.00000
    312       6.2480      0.00000
    313       6.2875      0.00000
    314       6.3399      0.00000
    315       6.4178      0.00000
    316       6.4506      0.00000
    317       6.4846      0.00000
    318       6.5394      0.00000
    319       6.5879      0.00000
    320       6.6184      0.00000
    321       6.6550      0.00000
    322       6.6829      0.00000
    323       6.7105      0.00000
    324       6.7379      0.00000
    325       6.7700      0.00000
    326       6.8239      0.00000
    327       6.8331      0.00000
    328       6.8535      0.00000
    329       6.8701      0.00000
    330       6.9055      0.00000
    331       6.9214      0.00000
    332       6.9437      0.00000
    333       6.9705      0.00000
    334       6.9836      0.00000
    335       7.0164      0.00000
    336       7.0366      0.00000
    337       7.0589      0.00000
    338       7.1062      0.00000
    339       7.1211      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.1979      2.00000
      2     -21.6749      2.00000
      3     -21.5933      2.00000
      4     -21.5488      2.00000
      5     -21.4981      2.00000
      6     -21.4581      2.00000
      7     -21.4372      2.00000
      8     -21.3098      2.00000
      9     -21.2503      2.00000
     10     -21.2319      2.00000
     11     -21.2206      2.00000
     12     -21.2164      2.00000
     13     -21.1952      2.00000
     14     -21.1293      2.00000
     15     -21.1253      2.00000
     16     -21.1119      2.00000
     17     -21.1100      2.00000
     18     -20.9161      2.00000
     19     -20.8389      2.00000
     20     -20.8011      2.00000
     21     -20.7620      2.00000
     22     -20.6919      2.00000
     23     -20.6481      2.00000
     24     -20.5661      2.00000
     25     -20.5253      2.00000
     26     -20.4958      2.00000
     27     -20.4597      2.00000
     28     -20.4263      2.00000
     29     -20.4053      2.00000
     30     -20.3952      2.00000
     31     -20.3047      2.00000
     32     -20.2291      2.00000
     33     -20.1987      2.00000
     34     -20.1970      2.00000
     35     -20.1941      2.00000
     36     -20.1778      2.00000
     37     -20.1012      2.00000
     38     -20.0408      2.00000
     39     -20.0343      2.00000
     40     -19.9989      2.00000
     41     -19.9704      2.00000
     42     -19.9318      2.00000
     43     -19.9216      2.00000
     44     -19.8989      2.00000
     45     -19.8733      2.00000
     46     -19.8548      2.00000
     47     -19.8124      2.00000
     48     -19.8021      2.00000
     49     -19.7720      2.00000
     50     -19.7544      2.00000
     51     -19.7364      2.00000
     52     -19.7303      2.00000
     53     -19.7166      2.00000
     54     -19.7057      2.00000
     55     -19.6820      2.00000
     56     -19.6749      2.00000
     57     -19.6689      2.00000
     58     -19.6628      2.00000
     59     -19.6617      2.00000
     60     -19.6490      2.00000
     61     -19.6244      2.00000
     62     -19.6162      2.00000
     63     -19.6111      2.00000
     64     -19.6084      2.00000
     65     -19.6063      2.00000
     66     -19.6052      2.00000
     67     -19.5962      2.00000
     68     -19.5934      2.00000
     69     -19.5710      2.00000
     70     -19.3996      2.00000
     71     -11.3385      2.00000
     72     -11.2696      2.00000
     73     -11.0468      2.00000
     74     -10.9200      2.00000
     75     -10.7327      2.00000
     76     -10.6529      2.00000
     77     -10.5467      2.00000
     78     -10.4617      2.00000
     79     -10.4291      2.00000
     80     -10.3768      2.00000
     81     -10.3656      2.00000
     82     -10.3560      2.00000
     83     -10.3244      2.00000
     84     -10.2830      2.00000
     85      -9.9140      2.00000
     86      -9.8967      2.00000
     87      -9.6924      2.00000
     88      -9.6778      2.00000
     89      -9.2824      2.00000
     90      -9.1384      2.00000
     91      -9.1356      2.00000
     92      -9.0855      2.00000
     93      -9.0556      2.00000
     94      -9.0432      2.00000
     95      -8.9844      2.00000
     96      -8.9730      2.00000
     97      -8.9164      2.00000
     98      -8.7317      2.00000
     99      -8.6737      2.00000
    100      -8.5046      2.00000
    101      -8.4836      2.00000
    102      -8.4474      2.00000
    103      -8.4158      2.00000
    104      -8.3889      2.00000
    105      -8.3615      2.00000
    106      -8.2715      2.00000
    107      -8.2712      2.00000
    108      -8.2320      2.00000
    109      -8.2088      2.00000
    110      -8.0937      2.00000
    111      -7.9961      2.00000
    112      -7.9605      2.00000
    113      -7.9377      2.00000
    114      -7.8794      2.00000
    115      -7.8508      2.00000
    116      -7.8238      2.00000
    117      -7.7899      2.00000
    118      -7.7823      2.00000
    119      -7.7255      2.00000
    120      -7.6739      2.00000
    121      -7.6536      2.00000
    122      -7.6278      2.00000
    123      -7.5964      2.00000
    124      -7.5712      2.00000
    125      -7.5646      2.00000
    126      -7.5538      2.00000
    127      -7.5351      2.00000
    128      -7.5167      2.00000
    129      -7.4702      2.00000
    130      -7.4645      2.00000
    131      -7.4281      2.00000
    132      -7.4097      2.00000
    133      -7.3977      2.00000
    134      -7.3297      2.00000
    135      -7.2941      2.00000
    136      -7.2823      2.00000
    137      -7.2524      2.00000
    138      -7.2074      2.00000
    139      -6.9606      2.00000
    140      -6.9111      2.00000
    141      -6.7324      2.00000
    142      -6.3717      2.00000
    143      -6.0005      2.00000
    144      -5.8415      2.00000
    145      -5.6823      2.00000
    146      -5.6213      2.00000
    147      -5.5214      2.00000
    148      -5.4978      2.00000
    149      -5.4920      2.00000
    150      -5.4648      2.00000
    151      -5.4277      2.00000
    152      -5.4119      2.00000
    153      -5.3867      2.00000
    154      -5.3825      2.00000
    155      -5.3570      2.00000
    156      -5.3251      2.00000
    157      -5.3223      2.00000
    158      -5.2935      2.00000
    159      -5.2273      2.00000
    160      -5.2130      2.00000
    161      -5.1953      2.00000
    162      -5.1529      2.00000
    163      -5.1278      2.00000
    164      -5.0767      2.00000
    165      -5.0486      2.00000
    166      -5.0344      2.00000
    167      -5.0199      2.00000
    168      -5.0067      2.00000
    169      -4.9607      2.00000
    170      -4.9492      2.00000
    171      -4.9356      2.00000
    172      -4.9144      2.00000
    173      -4.9020      2.00000
    174      -4.8909      2.00000
    175      -4.8499      2.00000
    176      -4.8071      2.00000
    177      -4.7810      2.00000
    178      -4.7523      2.00000
    179      -4.7432      2.00000
    180      -4.7143      2.00000
    181      -4.6921      2.00000
    182      -4.6764      2.00000
    183      -4.6492      2.00000
    184      -4.6465      2.00000
    185      -4.6099      2.00000
    186      -4.5992      2.00000
    187      -4.5886      2.00000
    188      -4.5631      2.00000
    189      -4.5483      2.00000
    190      -4.5278      2.00000
    191      -4.4941      2.00000
    192      -4.4701      2.00000
    193      -4.4392      2.00000
    194      -4.4149      2.00000
    195      -4.4040      2.00000
    196      -4.3734      2.00000
    197      -4.3423      2.00000
    198      -4.3250      2.00000
    199      -4.2902      2.00000
    200      -4.2671      2.00000
    201      -4.2228      2.00000
    202      -4.1877      2.00000
    203      -4.1485      2.00000
    204      -4.1342      2.00000
    205      -4.1052      2.00000
    206      -4.0926      2.00000
    207      -4.0775      2.00000
    208      -4.0600      2.00000
    209      -4.0453      2.00000
    210      -4.0233      2.00000
    211      -4.0070      2.00000
    212      -3.9713      2.00000
    213      -3.9465      2.00000
    214      -3.9297      2.00000
    215      -3.9215      2.00000
    216      -3.9057      2.00000
    217      -3.8639      2.00000
    218      -3.8516      2.00000
    219      -3.8326      2.00000
    220      -3.8006      2.00000
    221      -3.7753      2.00000
    222      -3.7608      2.00000
    223      -3.7484      2.00000
    224      -3.7382      2.00000
    225      -3.6913      2.00000
    226      -3.6703      2.00000
    227      -3.6671      2.00000
    228      -3.6391      2.00000
    229      -3.6043      2.00000
    230      -3.5813      2.00000
    231      -3.5518      2.00000
    232      -3.5449      2.00000
    233      -3.5255      2.00000
    234      -3.5019      2.00000
    235      -3.4515      2.00000
    236      -3.4449      2.00000
    237      -3.4273      2.00000
    238      -3.4269      2.00000
    239      -3.3523      2.00000
    240      -3.3468      2.00000
    241      -3.3237      2.00000
    242      -3.2870      2.00000
    243      -3.2617      2.00000
    244      -3.2458      2.00000
    245      -3.2109      2.00000
    246      -3.2060      2.00000
    247      -3.1985      2.00000
    248      -3.1906      2.00000
    249      -3.1564      2.00000
    250      -3.1407      2.00000
    251      -3.1348      2.00000
    252      -3.1148      2.00000
    253      -3.0877      2.00000
    254      -3.0700      2.00000
    255      -3.0521      2.00000
    256      -3.0424      2.00000
    257      -3.0179      2.00001
    258      -2.9852      2.00002
    259      -2.9678      2.00003
    260      -2.9551      2.00005
    261      -2.9085      2.00018
    262      -2.8839      2.00035
    263      -2.8692      2.00052
    264      -2.8567      2.00072
    265      -2.8174      2.00185
    266      -2.8011      2.00266
    267      -2.7772      2.00442
    268      -2.7439      2.00849
    269      -2.7217      2.01260
    270      -2.6803      2.02414
    271      -2.6089      2.05463
    272      -2.5998      2.05861
    273      -2.5952      2.06050
    274      -2.5457      2.07057
    275      -2.5154      2.05762
    276      -2.5012      2.04321
    277      -2.4551      1.94540
    278      -2.4388      1.88798
    279      -2.4310      1.85578
    280      -2.4198      1.80456
    281       3.1565      0.00000
    282       3.3676      0.00000
    283       3.5913      0.00000
    284       3.6068      0.00000
    285       4.0950      0.00000
    286       4.2223      0.00000
    287       4.4012      0.00000
    288       4.6218      0.00000
    289       4.6737      0.00000
    290       4.7136      0.00000
    291       4.8585      0.00000
    292       4.9459      0.00000
    293       5.1102      0.00000
    294       5.1556      0.00000
    295       5.2983      0.00000
    296       5.3473      0.00000
    297       5.4909      0.00000
    298       5.5749      0.00000
    299       5.6337      0.00000
    300       5.6661      0.00000
    301       5.7281      0.00000
    302       5.7403      0.00000
    303       5.7847      0.00000
    304       5.8464      0.00000
    305       5.9073      0.00000
    306       5.9609      0.00000
    307       6.0159      0.00000
    308       6.0688      0.00000
    309       6.1344      0.00000
    310       6.1752      0.00000
    311       6.2510      0.00000
    312       6.2722      0.00000
    313       6.3071      0.00000
    314       6.4095      0.00000
    315       6.4526      0.00000
    316       6.4797      0.00000
    317       6.5034      0.00000
    318       6.5100      0.00000
    319       6.5495      0.00000
    320       6.5707      0.00000
    321       6.6217      0.00000
    322       6.6794      0.00000
    323       6.6870      0.00000
    324       6.7265      0.00000
    325       6.7552      0.00000
    326       6.7733      0.00000
    327       6.8454      0.00000
    328       6.8698      0.00000
    329       6.8937      0.00000
    330       6.9178      0.00000
    331       6.9454      0.00000
    332       6.9800      0.00000
    333       7.0080      0.00000
    334       7.0159      0.00000
    335       7.0556      0.00000
    336       7.0957      0.00000
    337       7.1236      0.00000
    338       7.1297      0.00000
    339       7.1542      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.1799      2.00000
      2     -21.7019      2.00000
      3     -21.5459      2.00000
      4     -21.5264      2.00000
      5     -21.4742      2.00000
      6     -21.4298      2.00000
      7     -21.4098      2.00000
      8     -21.3871      2.00000
      9     -21.3745      2.00000
     10     -21.3410      2.00000
     11     -21.2852      2.00000
     12     -21.2286      2.00000
     13     -21.1680      2.00000
     14     -21.1057      2.00000
     15     -21.0845      2.00000
     16     -21.0491      2.00000
     17     -20.9675      2.00000
     18     -20.9306      2.00000
     19     -20.8992      2.00000
     20     -20.8019      2.00000
     21     -20.7655      2.00000
     22     -20.7606      2.00000
     23     -20.6666      2.00000
     24     -20.5797      2.00000
     25     -20.5486      2.00000
     26     -20.5157      2.00000
     27     -20.4440      2.00000
     28     -20.4059      2.00000
     29     -20.3455      2.00000
     30     -20.3061      2.00000
     31     -20.2708      2.00000
     32     -20.2280      2.00000
     33     -20.2203      2.00000
     34     -20.1707      2.00000
     35     -20.1415      2.00000
     36     -20.0988      2.00000
     37     -20.0443      2.00000
     38     -20.0229      2.00000
     39     -20.0116      2.00000
     40     -20.0052      2.00000
     41     -19.9976      2.00000
     42     -19.9789      2.00000
     43     -19.9486      2.00000
     44     -19.9398      2.00000
     45     -19.8861      2.00000
     46     -19.8467      2.00000
     47     -19.8375      2.00000
     48     -19.7965      2.00000
     49     -19.7888      2.00000
     50     -19.7689      2.00000
     51     -19.7571      2.00000
     52     -19.7259      2.00000
     53     -19.7148      2.00000
     54     -19.7091      2.00000
     55     -19.6856      2.00000
     56     -19.6753      2.00000
     57     -19.6739      2.00000
     58     -19.6714      2.00000
     59     -19.6534      2.00000
     60     -19.6505      2.00000
     61     -19.6431      2.00000
     62     -19.6306      2.00000
     63     -19.6249      2.00000
     64     -19.6164      2.00000
     65     -19.6053      2.00000
     66     -19.5987      2.00000
     67     -19.5979      2.00000
     68     -19.5936      2.00000
     69     -19.5858      2.00000
     70     -19.3956      2.00000
     71     -11.1780      2.00000
     72     -11.0292      2.00000
     73     -10.9624      2.00000
     74     -10.9349      2.00000
     75     -10.9120      2.00000
     76     -10.7421      2.00000
     77     -10.6946      2.00000
     78     -10.6474      2.00000
     79     -10.5998      2.00000
     80     -10.5593      2.00000
     81     -10.3550      2.00000
     82     -10.2338      2.00000
     83     -10.2020      2.00000
     84     -10.1611      2.00000
     85      -9.8214      2.00000
     86      -9.7925      2.00000
     87      -9.7354      2.00000
     88      -9.5913      2.00000
     89      -9.3691      2.00000
     90      -9.2961      2.00000
     91      -9.2572      2.00000
     92      -9.1343      2.00000
     93      -9.0436      2.00000
     94      -8.9586      2.00000
     95      -8.9259      2.00000
     96      -8.8402      2.00000
     97      -8.7628      2.00000
     98      -8.6509      2.00000
     99      -8.6277      2.00000
    100      -8.6185      2.00000
    101      -8.5705      2.00000
    102      -8.4725      2.00000
    103      -8.4437      2.00000
    104      -8.4164      2.00000
    105      -8.3519      2.00000
    106      -8.3275      2.00000
    107      -8.2943      2.00000
    108      -8.2642      2.00000
    109      -8.2304      2.00000
    110      -8.0888      2.00000
    111      -8.0204      2.00000
    112      -7.9560      2.00000
    113      -7.9041      2.00000
    114      -7.8990      2.00000
    115      -7.7738      2.00000
    116      -7.7563      2.00000
    117      -7.7501      2.00000
    118      -7.7324      2.00000
    119      -7.7203      2.00000
    120      -7.6836      2.00000
    121      -7.6675      2.00000
    122      -7.6382      2.00000
    123      -7.6223      2.00000
    124      -7.5957      2.00000
    125      -7.5567      2.00000
    126      -7.5334      2.00000
    127      -7.5135      2.00000
    128      -7.5035      2.00000
    129      -7.4940      2.00000
    130      -7.4686      2.00000
    131      -7.4501      2.00000
    132      -7.4167      2.00000
    133      -7.3923      2.00000
    134      -7.3612      2.00000
    135      -7.3147      2.00000
    136      -7.3024      2.00000
    137      -7.2767      2.00000
    138      -7.2419      2.00000
    139      -6.9286      2.00000
    140      -6.8889      2.00000
    141      -6.7309      2.00000
    142      -6.4232      2.00000
    143      -5.9378      2.00000
    144      -5.8556      2.00000
    145      -5.6503      2.00000
    146      -5.6346      2.00000
    147      -5.5604      2.00000
    148      -5.5507      2.00000
    149      -5.5408      2.00000
    150      -5.4670      2.00000
    151      -5.4463      2.00000
    152      -5.3863      2.00000
    153      -5.3782      2.00000
    154      -5.3390      2.00000
    155      -5.3112      2.00000
    156      -5.2897      2.00000
    157      -5.2717      2.00000
    158      -5.2408      2.00000
    159      -5.2189      2.00000
    160      -5.1975      2.00000
    161      -5.1713      2.00000
    162      -5.1482      2.00000
    163      -5.1223      2.00000
    164      -5.1026      2.00000
    165      -5.0820      2.00000
    166      -5.0630      2.00000
    167      -5.0494      2.00000
    168      -5.0061      2.00000
    169      -5.0004      2.00000
    170      -4.9786      2.00000
    171      -4.9650      2.00000
    172      -4.9214      2.00000
    173      -4.8947      2.00000
    174      -4.8609      2.00000
    175      -4.8355      2.00000
    176      -4.8204      2.00000
    177      -4.7638      2.00000
    178      -4.7584      2.00000
    179      -4.7490      2.00000
    180      -4.7171      2.00000
    181      -4.6863      2.00000
    182      -4.6761      2.00000
    183      -4.6719      2.00000
    184      -4.6529      2.00000
    185      -4.6317      2.00000
    186      -4.6198      2.00000
    187      -4.5965      2.00000
    188      -4.5765      2.00000
    189      -4.5453      2.00000
    190      -4.5111      2.00000
    191      -4.5024      2.00000
    192      -4.4626      2.00000
    193      -4.4330      2.00000
    194      -4.4122      2.00000
    195      -4.3849      2.00000
    196      -4.3276      2.00000
    197      -4.3133      2.00000
    198      -4.2838      2.00000
    199      -4.2630      2.00000
    200      -4.2016      2.00000
    201      -4.1966      2.00000
    202      -4.1689      2.00000
    203      -4.1335      2.00000
    204      -4.1260      2.00000
    205      -4.1146      2.00000
    206      -4.0944      2.00000
    207      -4.0755      2.00000
    208      -4.0523      2.00000
    209      -4.0480      2.00000
    210      -4.0136      2.00000
    211      -3.9994      2.00000
    212      -3.9836      2.00000
    213      -3.9419      2.00000
    214      -3.9241      2.00000
    215      -3.8931      2.00000
    216      -3.8779      2.00000
    217      -3.8712      2.00000
    218      -3.8575      2.00000
    219      -3.8151      2.00000
    220      -3.8066      2.00000
    221      -3.7777      2.00000
    222      -3.7650      2.00000
    223      -3.7462      2.00000
    224      -3.7378      2.00000
    225      -3.7327      2.00000
    226      -3.6926      2.00000
    227      -3.6889      2.00000
    228      -3.6715      2.00000
    229      -3.6524      2.00000
    230      -3.6410      2.00000
    231      -3.6176      2.00000
    232      -3.5814      2.00000
    233      -3.5545      2.00000
    234      -3.5229      2.00000
    235      -3.4742      2.00000
    236      -3.4677      2.00000
    237      -3.4360      2.00000
    238      -3.4246      2.00000
    239      -3.3814      2.00000
    240      -3.3564      2.00000
    241      -3.3349      2.00000
    242      -3.3051      2.00000
    243      -3.2793      2.00000
    244      -3.2745      2.00000
    245      -3.2601      2.00000
    246      -3.1910      2.00000
    247      -3.1647      2.00000
    248      -3.1575      2.00000
    249      -3.1358      2.00000
    250      -3.1278      2.00000
    251      -3.0946      2.00000
    252      -3.0603      2.00000
    253      -3.0439      2.00000
    254      -3.0238      2.00001
    255      -2.9968      2.00001
    256      -2.9929      2.00001
    257      -2.9775      2.00002
    258      -2.9643      2.00003
    259      -2.9405      2.00007
    260      -2.9384      2.00008
    261      -2.9064      2.00019
    262      -2.8964      2.00025
    263      -2.8700      2.00051
    264      -2.8558      2.00073
    265      -2.8278      2.00145
    266      -2.8185      2.00180
    267      -2.7816      2.00404
    268      -2.7391      2.00926
    269      -2.7230      2.01232
    270      -2.6985      2.01841
    271      -2.6202      2.04947
    272      -2.5862      2.06396
    273      -2.5780      2.06667
    274      -2.5449      2.07047
    275      -2.5327      2.06752
    276      -2.5125      2.05517
    277      -2.4971      2.03794
    278      -2.4886      2.02482
    279      -2.4672      1.97952
    280      -2.4379      1.88434
    281       3.3511      0.00000
    282       3.6081      0.00000
    283       3.9128      0.00000
    284       3.9861      0.00000
    285       4.0176      0.00000
    286       4.0489      0.00000
    287       4.1737      0.00000
    288       4.2523      0.00000
    289       4.5136      0.00000
    290       4.6003      0.00000
    291       4.7197      0.00000
    292       4.7661      0.00000
    293       4.9096      0.00000
    294       5.0361      0.00000
    295       5.2206      0.00000
    296       5.2802      0.00000
    297       5.3384      0.00000
    298       5.4079      0.00000
    299       5.4598      0.00000
    300       5.5574      0.00000
    301       5.6371      0.00000
    302       5.7008      0.00000
    303       5.8806      0.00000
    304       5.9782      0.00000
    305       6.0439      0.00000
    306       6.1365      0.00000
    307       6.1779      0.00000
    308       6.2230      0.00000
    309       6.2733      0.00000
    310       6.3276      0.00000
    311       6.3536      0.00000
    312       6.4181      0.00000
    313       6.4447      0.00000
    314       6.4785      0.00000
    315       6.5119      0.00000
    316       6.5544      0.00000
    317       6.5776      0.00000
    318       6.6140      0.00000
    319       6.6575      0.00000
    320       6.6710      0.00000
    321       6.6999      0.00000
    322       6.7595      0.00000
    323       6.7791      0.00000
    324       6.8153      0.00000
    325       6.8389      0.00000
    326       6.8734      0.00000
    327       6.8775      0.00000
    328       6.8968      0.00000
    329       6.9320      0.00000
    330       6.9455      0.00000
    331       6.9657      0.00000
    332       6.9970      0.00000
    333       7.0032      0.00000
    334       7.0331      0.00000
    335       7.0386      0.00000
    336       7.0660      0.00000
    337       7.1122      0.00000
    338       7.1298      0.00000
    339       7.1658      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 19.185  26.771  -0.001  -0.000  -0.001  -0.003  -0.000  -0.001
 26.771  37.363  -0.002  -0.000  -0.001  -0.004  -0.001  -0.002
 -0.001  -0.002   4.280  -0.000   0.000   7.981  -0.000   0.000
 -0.000  -0.000  -0.000   4.279  -0.000  -0.000   7.981  -0.000
 -0.001  -0.001   0.000  -0.000   4.279   0.000  -0.000   7.981
 -0.003  -0.004   7.981  -0.000   0.000  14.894  -0.001   0.000
 -0.000  -0.001  -0.000   7.981  -0.000  -0.001  14.894  -0.001
 -0.001  -0.002   0.000  -0.000   7.981   0.000  -0.001  14.894
 total augmentation occupancy for first ion, spin component:           1
 13.355  -7.077   0.207   0.022   0.074  -0.084  -0.010  -0.032
 -7.077   3.880  -0.124  -0.015  -0.043   0.049   0.006   0.019
  0.207  -0.124   5.981   0.058  -0.115  -1.969  -0.015   0.044
  0.022  -0.015   0.058   6.437   0.020  -0.015  -2.146  -0.009
  0.074  -0.043  -0.115   0.020   5.970   0.044  -0.009  -1.962
 -0.084   0.049  -1.969  -0.015   0.044   0.668   0.005  -0.017
 -0.010   0.006  -0.015  -2.146  -0.009   0.005   0.735   0.003
 -0.032   0.019   0.044  -0.009  -1.962  -0.017   0.003   0.665


------------------------ 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   57518.86184 57527.90923-68967.44816    29.10808   291.76358  -186.13619
  Hartree 67627.51026 67289.14948-56829.82539    38.28955   284.13802   -71.54639
  E(xc)   -2611.18663 -2609.34336 -2610.87385     0.86652    -0.11452    -0.45506
  Local  ************************117908.51897   -42.37944  -578.01850   215.03702
  n-local  -802.66144  -795.02669  -778.86113    -8.72302    -0.90876    -2.99828
  augment   337.05742   331.17588   328.68931    -0.48957     0.28232     2.97217
  Kinetic 10560.20159 10465.90376 10424.90724   -10.08774     2.96819    45.01380
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -15.6166788    -25.4472653    -41.2958321      6.5843879      0.1103271      1.8870814
  in kB      -11.2477823    -18.3281800    -29.7429777      4.7423503      0.0794621      1.3591546
  external PRESSURE =     -19.7729800 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
 -----------------------------------------------------------------------------------------------
   0.480E+01 0.105E+02 0.739E+02   -.443E+01 -.988E+01 -.738E+02   -.419E+00 -.654E+00 -.285E-01   0.335E-03 0.614E-04 0.157E-03
   0.216E+01 0.770E+01 0.232E+03   -.229E+01 -.748E+01 -.231E+03   0.742E-01 -.274E+00 -.381E+00   0.301E-03 -.863E-05 0.256E-03
   0.378E+02 0.561E+02 -.457E+03   -.378E+02 -.572E+02 0.457E+03   -.118E+00 0.123E+01 -.156E+00   0.131E-03 0.177E-03 -.111E-03
   0.215E+01 -.921E+01 0.508E+03   -.250E+01 0.119E+02 -.509E+03   0.329E+00 -.269E+01 0.137E+01   0.348E-03 -.223E-03 0.439E-03
   0.180E+02 -.177E+01 -.745E+02   -.153E+02 0.250E+01 0.751E+02   -.289E+01 -.436E+00 -.125E+01   0.949E-04 -.102E-03 0.171E-03
   0.815E+01 0.266E+00 0.376E+03   -.794E+01 -.991E-01 -.376E+03   -.197E+00 -.157E+00 0.188E+00   0.102E-03 -.145E-03 0.800E-03
   -.137E+02 0.768E+01 -.217E+03   0.766E+01 -.490E+01 0.218E+03   0.605E+01 -.279E+01 -.136E+01   0.210E-03 0.162E-03 0.771E-04
   0.300E+00 0.309E+00 0.751E+02   -.301E+00 -.400E+00 -.751E+02   -.400E-01 -.687E-01 0.945E-01   0.319E-03 -.579E-04 0.189E-03
   -.387E+00 0.575E+01 0.228E+03   0.371E+00 -.537E+01 -.228E+03   0.506E-01 -.365E+00 -.289E+00   0.287E-03 0.139E-04 0.255E-03
   0.210E+02 -.556E+02 -.447E+03   -.215E+02 0.562E+02 0.448E+03   0.617E+00 -.503E+00 -.141E+01   -.173E-03 -.320E-03 -.183E-03
   0.298E+01 -.144E+02 0.510E+03   -.320E+01 0.170E+02 -.511E+03   0.238E+00 -.259E+01 0.153E+01   0.289E-03 0.282E-03 0.207E-03
   0.129E+02 0.554E+01 -.995E+02   -.123E+02 -.544E+01 0.992E+02   -.497E+00 -.557E-01 0.286E+00   0.209E-04 0.125E-03 0.943E-04
   0.662E+01 -.219E+01 0.374E+03   -.653E+01 0.217E+01 -.374E+03   -.906E-01 -.264E-01 0.255E+00   0.127E-03 0.169E-03 0.654E-03
   -.130E+01 0.106E+02 -.275E+03   0.210E+01 -.111E+02 0.276E+03   -.841E+00 0.450E+00 -.365E+00   0.212E-03 0.401E-05 -.136E-03
   -.395E+01 -.186E+01 0.805E+02   0.407E+01 0.135E+01 -.810E+02   -.528E-01 0.419E+00 0.241E+00   -.342E-03 0.144E-04 0.212E-03
   -.632E+01 0.635E+01 0.227E+03   0.632E+01 -.602E+01 -.227E+03   0.693E-01 -.326E+00 0.170E+00   -.297E-03 0.413E-04 0.507E-03
   -.434E+02 0.914E+02 -.486E+03   0.405E+02 -.874E+02 0.484E+03   0.292E+01 -.398E+01 0.235E+01   -.971E-04 0.911E-04 -.245E-03
   -.575E+01 -.439E+01 0.511E+03   0.531E+01 0.721E+01 -.513E+03   0.452E+00 -.279E+01 0.152E+01   -.299E-03 -.255E-03 0.735E-03
   0.135E+01 -.158E+02 -.669E+02   -.180E+01 0.171E+02 0.664E+02   0.243E+00 -.386E+00 0.137E+00   -.922E-04 -.159E-03 -.488E-04
   -.121E+01 0.625E+00 0.381E+03   0.126E+01 -.681E+00 -.380E+03   -.128E-01 0.540E-01 -.447E+00   -.115E-03 -.210E-03 0.543E-03
   -.743E+01 -.206E+02 -.224E+03   0.101E+02 0.207E+02 0.223E+03   -.266E+01 -.545E-01 0.124E+01   -.218E-03 -.969E-04 -.116E-03
   -.319E+01 -.832E+01 0.745E+02   0.302E+01 0.736E+01 -.741E+02   0.117E+00 0.884E+00 -.232E+00   -.402E-03 0.616E-04 0.239E-03
   0.537E-01 0.453E+01 0.232E+03   0.221E+00 -.432E+01 -.233E+03   -.286E+00 -.180E+00 0.184E+00   -.218E-03 -.125E-05 0.519E-03
   -.166E+02 -.794E+02 -.459E+03   0.138E+02 0.807E+02 0.464E+03   0.280E+01 -.134E+01 -.504E+01   0.558E-04 -.350E-04 -.417E-03
   -.651E+01 -.670E+01 0.512E+03   0.592E+01 0.949E+01 -.514E+03   0.586E+00 -.278E+01 0.154E+01   -.354E-03 0.314E-03 0.537E-03
   -.457E+01 0.275E+01 -.104E+03   0.357E+01 -.422E+01 0.102E+03   0.135E+01 0.824E+00 0.239E+01   -.307E-04 0.155E-03 -.153E-03
   -.261E+01 -.647E+01 0.385E+03   0.240E+01 0.607E+01 -.385E+03   0.212E+00 0.386E+00 -.206E+00   -.102E-03 0.202E-03 0.368E-03
   -.275E+02 0.204E+02 -.280E+03   0.239E+02 -.202E+02 0.279E+03   0.366E+01 -.945E-01 0.860E+00   -.223E-03 0.133E-03 -.142E-03
   -.299E+02 0.257E+02 -.542E+03   0.338E+02 -.254E+02 0.539E+03   -.388E+01 -.294E+00 0.279E+01   0.213E-03 -.125E-03 -.191E-03
   0.194E+01 0.633E+02 -.568E+03   -.403E+01 -.625E+02 0.565E+03   0.205E+01 -.800E+00 0.314E+01   -.767E-04 -.198E-04 -.352E-03
   0.316E+02 -.209E+02 -.552E+03   -.273E+02 0.207E+02 0.555E+03   -.416E+01 0.298E+00 -.342E+01   -.541E-03 -.122E-03 -.726E-03
   0.761E+02 -.478E+02 0.903E+03   -.959E+02 0.409E+02 -.928E+03   0.198E+02 0.690E+01 0.254E+02   0.437E-03 0.136E-04 -.109E-03
   0.538E+02 -.266E+02 -.113E+03   -.641E+02 0.387E+02 0.126E+03   0.101E+02 -.121E+02 -.131E+02   0.960E-04 0.156E-03 0.133E-03
   0.108E+03 0.536E+01 0.458E+03   -.132E+03 -.709E+01 -.458E+03   0.240E+02 0.177E+01 -.454E+00   0.525E-03 -.245E-03 0.678E-03
   0.741E+02 0.990E+02 -.342E+03   -.814E+02 -.110E+03 0.323E+03   0.724E+01 0.108E+02 0.192E+02   0.328E-03 0.223E-03 -.209E-04
   -.383E+02 0.794E+02 0.863E+03   0.318E+02 -.108E+03 -.848E+03   0.656E+01 0.291E+02 -.146E+02   0.322E-03 -.588E-03 0.277E-03
   -.622E+02 -.288E+02 0.707E+02   0.806E+02 0.382E+02 -.797E+02   -.185E+02 -.956E+01 0.889E+01   0.430E-03 -.175E-03 0.191E-03
   -.858E+02 0.659E+01 0.448E+03   0.107E+03 -.917E+01 -.448E+03   -.212E+02 0.246E+01 -.264E+00   0.156E-03 -.130E-03 0.945E-03
   0.743E+01 -.246E+02 -.636E+03   0.188E+01 0.118E+02 0.655E+03   -.929E+01 0.128E+02 -.188E+02   0.153E-03 -.999E-04 -.198E-03
   0.168E+02 0.974E+02 0.709E+03   -.205E+02 -.120E+03 -.713E+03   0.371E+01 0.230E+02 0.414E+01   -.367E-03 -.460E-03 0.131E-02
   0.587E+02 -.571E+01 -.954E+02   -.727E+02 0.272E+01 0.794E+02   0.136E+02 0.231E+01 0.173E+02   0.327E-03 -.179E-03 -.142E-03
   0.166E+02 -.937E+02 0.641E+03   -.184E+02 0.115E+03 -.636E+03   0.170E+01 -.212E+02 -.465E+01   0.501E-03 -.138E-03 0.973E-03
   0.473E+02 -.742E+02 -.322E+03   -.526E+02 0.896E+02 0.339E+03   0.531E+01 -.155E+02 -.169E+02   0.267E-03 -.123E-03 0.198E-03
   -.217E+02 0.972E+02 0.160E+03   0.285E+02 -.119E+03 -.151E+03   -.677E+01 0.217E+02 -.905E+01   0.741E-03 0.145E-03 0.621E-04
   0.760E+02 0.888E+02 -.858E+03   -.793E+02 -.722E+02 0.888E+03   0.330E+01 -.165E+02 -.304E+02   -.155E-05 0.313E-03 -.296E-03
   -.252E+02 -.456E+02 0.303E+03   0.317E+02 0.587E+02 -.314E+03   -.653E+01 -.131E+02 0.106E+02   0.266E-03 -.606E-04 0.507E-03
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 -----------------------------------------------------------------------------------------------
   -.953E+02 -.800E+02 0.486E+02   0.441E-12 0.483E-12 -.369E-11   0.954E+02 0.800E+02 -.486E+02   0.605E-04 -.426E-03 0.187E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.19571      1.27654      9.04834        -0.051799      0.005542      0.049433
      3.58959      1.21708      7.20073        -0.063041     -0.049879      0.026957
      2.94780      0.86955     14.27047        -0.107432      0.082143      0.078076
      0.92656      3.88259      3.51145        -0.025245     -0.003545      0.084927
      0.85831      3.73111     10.84176        -0.202398      0.291137     -0.676263
      3.37277      3.62283      5.36114         0.017929      0.009520      0.074845
      3.32821      3.40124     12.58084        -0.025582     -0.006598     -0.076517
      1.20356      6.15965      8.95365        -0.041084     -0.159993      0.093613
      3.64701      6.09212      7.18926         0.034552      0.016764      0.112629
      3.05818      5.81467     14.36608         0.099455      0.130828      0.015674
      1.05408      8.74028      3.43899         0.016454      0.001007      0.093290
      0.80825      8.54511     10.86511         0.140068      0.045380     -0.106559
      3.45220      8.50379      5.35799        -0.001882     -0.042968      0.094995
      3.30646      8.20916     12.61543        -0.038625     -0.064336      0.058468
      6.03615      1.69686      9.06506         0.066155     -0.087768     -0.224020
      8.42030      0.97298      7.22532         0.070891      0.003968      0.000867
      7.88893      1.21536     14.47518         0.082986      0.023585     -0.013727
      5.76205      3.60490      3.48479         0.012263      0.020118      0.081058
      5.79472      4.14746     10.80471        -0.201790      0.894605     -0.316696
      8.20043      3.39586      5.38124         0.033970     -0.001709      0.100191
      8.11422      3.45257     12.56185        -0.025081      0.008211      0.004330
      6.10805      6.62384      9.02796        -0.055638     -0.079560      0.115510
      8.48264      5.90085      7.15209        -0.011895      0.030346      0.091086
      7.92975      6.43873     15.32263        -0.019230     -0.017351      0.074348
      5.83325      8.48218      3.46283        -0.000758      0.013760      0.087543
      5.69748      9.02149     10.85720         0.349438     -0.650381      0.502676
      8.29882      8.29484      5.30974         0.010763     -0.016933      0.126852
      8.13199      8.34838     12.78119         0.105054      0.058559     -0.007266
      9.38954      3.80409     15.24666         0.007364     -0.009923     -0.018180
      5.25853      2.17782     15.30168        -0.036360      0.066645      0.076210
      5.96034      4.81726     16.89702         0.103713      0.073250      0.131159
      0.64439      0.17696      2.42622        -0.011044     -0.009347     -0.032582
      0.74100      0.30869     10.27768        -0.136638      0.050685     -0.161131
      2.88448      2.37469      6.29324        -0.004858      0.041777     -0.022010
      2.96396      1.82698     12.93555         0.028189     -0.042234      0.028690
      1.45151      2.64674      2.52576         0.005988      0.007796     -0.041576
      1.46876      2.72366      9.72716        -0.032529     -0.083587     -0.059255
      4.02164      4.79926      6.28100         0.009030     -0.110534     -0.060557
      3.41986      4.29702     13.93860         0.011406     -0.012987      0.033710
      4.47974      3.03892      4.31776         0.056385     -0.021559     -0.051678
      4.31661      3.68215     11.26569        -0.477400     -0.686725      1.299334
      2.11706      4.27240      4.55941        -0.071806      0.018664     -0.055250
      1.87748      3.95302     12.04703         0.001966     -0.009397     -0.001682
      2.55190      0.71329      8.35220         0.043092      0.001629     -0.031029
      1.45658      0.71658     14.91994         0.004805     -0.020814     -0.071646
      0.08341      1.43866      7.87971        -0.021261      0.030755     -0.047284
      8.73020      2.27277     15.42647        -0.050709     -0.001280     -0.013710
      0.44175      5.09899      2.57529         0.004408     -0.002371     -0.019126
      0.63773      5.16482     10.10864        -0.232685      0.112333     -0.325041
      2.95125      7.26048      6.28911        -0.024447      0.084138     -0.069262
      3.59184      6.69844     13.09372        -0.024564     -0.031078      0.064172
      1.56248      7.45987      2.50371         0.001898     -0.012633     -0.033685
      1.35048      7.61258      9.66019        -0.016545      0.092735      0.102946
      4.05657      9.69745      6.29069         0.017409     -0.063010     -0.044131
      3.63535      9.20039     13.86899         0.022003     -0.098612     -0.060183
      4.59099      7.91576      4.35308         0.062500      0.008184     -0.044842
      4.23281      8.50859     11.33557         0.397892      0.282106     -0.480726
      2.22236      9.13945      4.50719        -0.069388      0.020672     -0.057031
      1.75967      8.48560     12.18146         0.086351     -0.012144      0.053466
      2.64685      5.65476      8.40204         0.018546      0.022931     -0.052690
      0.22681      6.28753      7.66557         0.011326      0.047545     -0.047490
      9.03708      5.30580     15.88888         0.034440     -0.032885     -0.019762
      5.38392      9.65427      2.45359         0.028584     -0.019267     -0.028702
      5.55520      0.81078     10.34841         0.082251     -0.045330      0.245901
      7.91224      1.92803      6.01403        -0.024149      0.063673     -0.029043
      7.59804      1.97125     13.04400        -0.012832      0.003577     -0.011507
      6.28554      2.33641      2.54176        -0.007023     -0.005685     -0.033482
      6.36658      3.19261      9.61539         0.063100     -0.050905      0.199552
      8.51294      4.36385      6.64820        -0.006256     -0.107673     -0.089518
      8.92363      4.19828     13.73281         0.029312      0.017657      0.044620
      9.44878      3.23774      4.36018         0.093941     -0.016652     -0.078542
      9.16950      3.21020     11.41731         1.070295     -0.323401     -1.707002
      6.92645      3.97821      4.56292        -0.072116      0.021697     -0.052187
      6.82858      4.26499     12.05576         0.003393     -0.001151      0.014668
      7.34095      0.97883      8.43504        -0.101578      0.032061      0.067241
      6.47522      1.02935     15.30248         0.047496     -0.068230     -0.013849
      4.89956      1.84076      7.92183         0.039434      0.015813      0.054137
      3.80648      1.48288     15.53039        -0.000974     -0.039144     -0.005739
      5.34721      4.79373      2.48188         0.013759      0.008892     -0.047328
      5.67529      5.67096     10.26805        -0.192622      0.030728     -0.327298
      7.99725      6.80777      5.89551        -0.018825      0.076129     -0.069678
      8.02529      7.01565     13.76316         0.003136      0.008181     -0.017941
      6.32564      7.19929      2.52386         0.009386      0.001843     -0.030506
      6.26555      8.12359      9.63228        -0.018834      0.121815     -0.047478
      8.61515      9.23336      6.60173         0.006153     -0.074273     -0.060763
      8.57995      9.54745     13.93428        -0.008293      0.008862     -0.031136
      9.54610      8.16156      4.28925         0.094178     -0.005345     -0.073765
      9.07397      8.10290     11.39116        -1.017921      0.240719      2.094323
      7.02883      8.89158      4.49465        -0.085573      0.052773     -0.076931
      6.70200      8.85170     12.16899        -0.059499      0.023864     -0.022083
      7.51065      6.08997      8.43386         0.000226     -0.014642     -0.029639
      6.50344      5.68794     15.59749         0.014067     -0.056907      0.026674
      5.01577      6.66898      7.83504        -0.033762      0.016348     -0.082839
      3.91510      6.00188     15.73458         0.020965     -0.035605     -0.276301
      5.41540      3.36351     16.38251         0.044550     -0.102929     -0.058730
      5.26322      2.71138     13.73858        -0.029704      0.049039     -0.041059
      8.15782      7.65888     16.40012         0.023182      0.004242     -0.009063
      1.17505      3.59655     15.75212        -0.030515     -0.022986     -0.008316
      1.52021      6.32296     14.57911        -0.042367      0.009494     -0.043222
      7.22449      4.41371     17.89971        -0.033047     -0.034021     -0.061160
      4.91056      5.59673     17.92718         0.092065     -0.065528     -0.136381
      0.95210      1.12076      2.52247        -0.001015     -0.003473      0.005020
      1.89314      2.93082      1.70904         0.006765     -0.012144      0.018146
      0.88183      5.99330      2.57623        -0.000503     -0.007353      0.010367
      1.99364      7.70856      1.66965         0.000994     -0.009855      0.033690
      5.71907      0.84666      2.54068         0.001013     -0.012854     -0.012683
      6.66177      2.60193      1.68657         0.001545     -0.006287      0.023109
      5.72170      5.71592      2.54705         0.005396     -0.006240      0.007760
      6.71525      7.45201      1.67072         0.007587     -0.012751      0.030059
      5.95547      2.27374     13.19517         0.063990      0.009901     -0.041366
      0.77393      0.15917     14.49378         0.042528      0.040407      0.014400
      7.53843      8.40602     16.34407         0.027359      0.014072      0.018212
      1.44056      2.65343     15.78306         0.004541      0.034760     -0.000699
      1.04892      6.02503     15.38020        -0.051465      0.012007      0.004522
      7.93955      5.06720     17.95891         0.110831     -0.022047     -0.010758
      5.25007      5.56352     18.83556         0.040206     -0.043220      0.106243
      3.59085      6.45263     16.52057        -0.130325      0.152168      0.233582
 -----------------------------------------------------------------------------------
    total drift:                                0.027227     -0.030629      0.063469


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -846.5215778109 eV

  energy  without entropy=     -846.6715158870  energy(sigma->0) =     -846.57155717
 


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




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



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   0.517   2.115
    2        0.619   0.978   0.513   2.110
    3        0.630   0.982   0.499   2.112
    4        0.627   0.982   0.504   2.113
    5        0.624   0.998   0.531   2.153
    6        0.619   0.975   0.509   2.103
    7        0.607   0.931   0.476   2.014
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.631   0.993   0.508   2.132
   11        0.627   0.983   0.505   2.115
   12        0.621   0.986   0.519   2.126
   13        0.619   0.974   0.508   2.102
   14        0.628   0.999   0.527   2.154
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.619   0.946   0.471   2.036
   18        0.629   0.982   0.501   2.112
   19        0.623   0.988   0.520   2.131
   20        0.617   0.981   0.520   2.118
   21        0.637   1.033   0.558   2.228
   22        0.619   0.988   0.526   2.133
   23        0.621   0.988   0.524   2.133
   24        0.618   0.935   0.460   2.012
   25        0.629   0.983   0.501   2.112
   26        0.615   0.966   0.503   2.084
   27        0.617   0.981   0.519   2.116
   28        0.598   0.883   0.424   1.904
   29        0.622   0.951   0.469   2.042
   30        0.624   0.970   0.492   2.086
   31        0.617   0.938   0.461   2.017
   32        1.239   2.973   0.009   4.220
   33        1.232   2.999   0.005   4.237
   34        1.234   2.988   0.006   4.228
   35        1.237   2.973   0.006   4.215
   36        1.238   2.972   0.010   4.220
   37        1.234   2.999   0.006   4.239
   38        1.232   2.996   0.005   4.234
   39        1.238   3.000   0.006   4.244
   40        1.235   2.990   0.006   4.230
   41        1.234   2.978   0.005   4.217
   42        1.234   2.991   0.005   4.230
   43        1.238   3.004   0.006   4.248
   44        1.235   2.992   0.006   4.232
   45        1.239   2.968   0.010   4.217
   46        1.230   3.006   0.005   4.241
   47        1.236   2.958   0.006   4.200
   48        1.239   2.972   0.009   4.220
   49        1.232   2.998   0.005   4.236
   50        1.234   2.989   0.006   4.229
   51        1.239   2.990   0.006   4.235
   52        1.238   2.972   0.010   4.219
   53        1.233   3.002   0.005   4.240
   54        1.233   2.993   0.005   4.231
   55        1.241   2.983   0.007   4.231
   56        1.235   2.990   0.006   4.231
   57        1.232   3.007   0.005   4.244
   58        1.234   2.992   0.005   4.231
   59        1.234   2.997   0.005   4.236
   60        1.235   2.990   0.006   4.231
   61        1.233   3.001   0.005   4.240
   62        1.241   2.953   0.006   4.200
   63        1.239   2.972   0.009   4.220
   64        1.235   2.993   0.006   4.233
   65        1.233   2.998   0.006   4.237
   66        1.242   2.989   0.007   4.238
   67        1.238   2.973   0.010   4.221
   68        1.236   2.988   0.006   4.231
   69        1.233   3.002   0.005   4.240
   70        1.241   2.998   0.007   4.246
   71        1.230   3.005   0.005   4.240
   72        1.233   3.021   0.006   4.259
   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        1.240   2.954   0.007   4.200
   77        1.231   3.006   0.005   4.241
   78        1.242   2.972   0.007   4.222
   79        1.238   2.974   0.009   4.221
   80        1.234   3.002   0.005   4.241
   81        1.235   2.995   0.006   4.235
   82        1.228   2.964   0.004   4.197
   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        1.233   2.945   0.005   4.183
   87        1.229   3.008   0.004   4.242
   88        1.238   2.952   0.005   4.196
   89        1.233   2.993   0.005   4.232
   90        1.229   2.983   0.004   4.216
   91        1.231   3.009   0.005   4.245
   92        1.239   2.971   0.006   4.216
   93        1.230   3.008   0.005   4.243
   94        1.240   2.987   0.010   4.237
   95        1.228   3.001   0.004   4.233
   96        1.246   2.979   0.011   4.236
   97        1.244   2.953   0.011   4.208
   98        1.246   2.956   0.011   4.213
   99        1.244   2.962   0.010   4.216
  100        1.245   2.952   0.011   4.207
  101        1.248   2.945   0.011   4.204
  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   0.154
  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        0.150   0.006   0.000   0.156
  115        0.154   0.006   0.000   0.160
  116        0.155   0.006   0.000   0.161
  117        0.153   0.006   0.000   0.160
--------------------------------------------------
tot         108.14  239.29   16.10  363.53
 

 total amount of memory used by VASP MPI-rank0   426140. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12074. 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):     1080.143
                            User time (sec):      874.682
                          System time (sec):      205.461
                         Elapsed time (sec):     1080.473
  
                   Maximum memory used (kb):      947988.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       341667
                          Major page faults:            0
                 Voluntary context switches:        24192