./iterations/neb0_image08_iter42_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)

Status: running
 vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex                        
  
 MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
 com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
 6685
 
 This VASP executable licensed from Materials Design, Inc.
 
 executed on                        Lin64 date 2025.07.01  09:41:03
 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  0.304  0.090  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 1.60  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  0.351  0.538-  39 1.63  43 1.64  35 1.65  41 1.68
   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  0.317  0.597  0.615-  39 1.62  94 1.62  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  88 1.63  59 1.63
  13  0.354  0.873  0.229-  58 1.62  56 1.63  54 1.63  50 1.63
  14  0.340  0.842  0.539-  51 1.61  57 1.61  55 1.62  59 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  0.812  0.123  0.617-  66 1.64  47 1.65  76 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 1.57  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  0.812  0.657  0.653-  92 1.63  97 1.65  82 1.67  62 1.69
  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  0.856  0.545-  90 1.64  82 1.66  88 1.69  86 1.72
  29  0.964  0.388  0.651-  98 1.62  70 1.63  62 1.67  47 1.67
  30  0.541  0.223  0.653-  95 1.61  78 1.63  96 1.66  76 1.69
  31  0.608  0.496  0.721-  95 1.64  92 1.65 101 1.66 100 1.67
  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  0.305  0.190  0.553-   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  0.355  0.442  0.596-  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 1.68
  42  0.217  0.438  0.195-   6 1.63   4 1.63
  43  0.193  0.407  0.514-   5 1.60   7 1.64
  44  0.262  0.073  0.357-   1 1.63   2 1.63
  45  0.151  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  0.232  0.658-  17 1.65  29 1.67
  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  0.375  0.689  0.561-  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  0.945  0.592-   3 1.62  14 1.62
  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  0.182  0.866  0.520-  14 1.63  12 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  0.925  0.541  0.678-  29 1.67  24 1.69
  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  0.781  0.201  0.556-  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  0.917  0.430  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 1.57   5 1.63
  73  0.711  0.408  0.195-  20 1.62  18 1.63
  74  0.701  0.437  0.515-  21 1.60  19 1.63
  75  0.753  0.100  0.360-  15 1.62  16 1.62
  76  0.667  0.104  0.653-  17 1.65  30 1.69
  77  0.503  0.189  0.338-  15 1.62   2 1.62
  78  0.394  0.149  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  0.825  0.718  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  0.883  0.979  0.594-  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 1.69
  89  0.721  0.912  0.192-  27 1.62  25 1.63
  90  0.688  0.908  0.520-  28 1.64  26 1.66
  91  0.771  0.625  0.360-  22 1.61  23 1.62
  92  0.665  0.580  0.664-  24 1.63  31 1.65
  93  0.515  0.684  0.334-  22 1.62   9 1.62
  94  0.402  0.616  0.674- 117 0.97  10 1.62
  95  0.553  0.346  0.698-  30 1.61  31 1.64
  96  0.542  0.277  0.586- 110 0.99  30 1.66
  97  0.832  0.783  0.700- 112 0.97  24 1.65
  98  0.120  0.366  0.672- 113 0.98  29 1.62
  99  0.159  0.649  0.623- 114 0.98  10 1.63
 100  0.736  0.452  0.764- 115 0.97  31 1.67
 101  0.504  0.580  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  0.613  0.230  0.562-  96 0.99
 111  0.082  0.017  0.619-  45 0.98
 112  0.769  0.860  0.696-  97 0.97
 113  0.147  0.269  0.673-  98 0.98
 114  0.109  0.617  0.657-  99 0.98
 115  0.810  0.518  0.768- 100 0.97
 116  0.536  0.573  0.804- 101 0.97
 117  0.370  0.668  0.706-  94 0.97
 
  LATTYP: Found a simple tetragonal cell.
 ALAT       =     9.7443200000
 C/A-ratio  =     2.4042395980
  
  Lattice vectors:
  
 A1 = (   9.7443200000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   9.7443200000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  23.4276800000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

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


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


The constrained configuration has the point symmetry C_1 .


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


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

                                     Primitive cell                                     

  volume of cell :    2224.4997

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

  length of vectors
     9.744320000  9.744320000 23.427680000     0.102623888  0.102623888  0.042684551

  position of ions in fractional coordinates (direct lattice)
     0.122708210  0.131003010  0.386224280
     0.368377360  0.124901560  0.307360020
     0.303682990  0.089682260  0.609391380
     0.095087420  0.398446480  0.149884770
     0.088083260  0.382900580  0.462775670
     0.346126680  0.371788480  0.228837960
     0.341591470  0.350965220  0.537527510
     0.123513520  0.632127470  0.382182410
     0.374270200  0.625197460  0.306870530
     0.316792730  0.597181880  0.614574210
     0.108174080  0.896961160  0.146791780
     0.082945370  0.876932690  0.463772410
     0.354278110  0.872692210  0.228703300
     0.340262360  0.841695000  0.538825910
     0.619453500  0.174138420  0.386938210
     0.864124340  0.099851340  0.308409650
     0.811761750  0.123118330  0.617173420
     0.591324000  0.369948790  0.148746830
     0.594677060  0.425628210  0.461194030
     0.841559710  0.348496770  0.229695660
     0.832587280  0.353800960  0.536144030
     0.626832200  0.679764250  0.385354210
     0.870521790  0.605568120  0.305283710
     0.811997550  0.657203860  0.653364510
     0.598630590  0.870474400  0.147809220
     0.584697250  0.925820420  0.463434500
     0.851657300  0.851248390  0.226644050
     0.835240710  0.856278310  0.545249220
     0.963807810  0.387999410  0.650687820
     0.541337400  0.222797120  0.652853850
     0.607756000  0.495630520  0.720630950
     0.066130040  0.018159820  0.103561910
     0.076044610  0.031678540  0.438698210
     0.296016230  0.243699780  0.268624250
     0.305150940  0.189997670  0.553199230
     0.148959930  0.271619060  0.107811100
     0.150729670  0.279512670  0.415199250
     0.412716250  0.492519190  0.268101670
     0.354666290  0.442293120  0.595511080
     0.459728000  0.311865900  0.184301580
     0.442987220  0.377876510  0.480870870
     0.217261260  0.438449830  0.194616580
     0.192733120  0.406528950  0.514385550
     0.261885800  0.073200270  0.356510000
     0.150958690  0.073986090  0.637052140
     0.008559350  0.147641230  0.336342060
     0.895963940  0.231905530  0.658161320
     0.045334420  0.523278400  0.109925120
     0.065445830  0.530034350  0.431482710
     0.302869110  0.745098970  0.268447790
     0.374785190  0.689298440  0.561163250
     0.160348100  0.765560370  0.106869640
     0.138591090  0.781232660  0.412340780
     0.416300640  0.995190500  0.268515350
     0.373081030  0.944627710  0.591546680
     0.471145720  0.812345780  0.185809180
     0.434386930  0.873184210  0.483853580
     0.228066920  0.937925540  0.192387240
     0.181680960  0.866488600  0.519899530
     0.271629630  0.580313010  0.358637480
     0.023275980  0.645250800  0.327201400
     0.925388340  0.540897360  0.678335290
     0.552519190  0.990758500  0.104730600
     0.570096510  0.083205720  0.441717140
     0.811984560  0.197861670  0.256706140
     0.781486450  0.200721670  0.556126350
     0.645046160  0.239771430  0.108493720
     0.653363360  0.327638500  0.410428400
     0.873631380  0.447835650  0.283775420
     0.916565200  0.429913860  0.586111380
     0.969670490  0.332269280  0.186112200
     0.941009910  0.329442710  0.487342570
     0.710819450  0.408258950  0.194766300
     0.700671770  0.437188060  0.514714380
     0.753356380  0.100451130  0.360046030
     0.666928030  0.103711340  0.652722370
     0.502812360  0.188906410  0.338139770
     0.393670660  0.148744360  0.663358650
     0.548751600  0.491951550  0.105937890
     0.582420420  0.581976160  0.438287040
     0.820709270  0.698640310  0.251647190
     0.824675210  0.718270140  0.586821470
     0.649162050  0.738819110  0.107729870
     0.642995080  0.833674090  0.411149580
     0.884119760  0.947563390  0.281791850
     0.883064410  0.978701150  0.594161610
     0.979658240  0.837571410  0.183084820
     0.931205900  0.831550840  0.486226350
     0.721326350  0.912488240  0.191851980
     0.687965890  0.908048690  0.519518240
     0.770772090  0.624976230  0.359995680
     0.665497520  0.580486700  0.664473860
     0.514737690  0.684396840  0.334435130
     0.401839080  0.615650990  0.673591640
     0.552524570  0.345732960  0.698382550
     0.542328900  0.276514130  0.585684230
     0.832426020  0.782733080  0.699782010
     0.120493370  0.366230240  0.672343210
     0.159051730  0.649094030  0.623373070
     0.735697380  0.451600860  0.764182410
     0.504400600  0.580079640  0.764693240
     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
     0.613216710  0.230355350  0.562487700
     0.081552800  0.016870110  0.618653500
     0.769477020  0.859767520  0.695512490
     0.146782400  0.269213310  0.673427530
     0.109155130  0.617177570  0.656929400
     0.809606320  0.518144410  0.767566810
     0.536090870  0.572881690  0.804053940
     0.369810070  0.668464120  0.706118650

  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
   0.30368299  0.08968226  0.60939138
   0.09508742  0.39844648  0.14988477
   0.08808326  0.38290058  0.46277567
   0.34612668  0.37178848  0.22883796
   0.34159147  0.35096522  0.53752751
   0.12351352  0.63212747  0.38218241
   0.37427020  0.62519746  0.30687053
   0.31679273  0.59718188  0.61457421
   0.10817408  0.89696116  0.14679178
   0.08294537  0.87693269  0.46377241
   0.35427811  0.87269221  0.22870330
   0.34026236  0.84169500  0.53882591
   0.61945350  0.17413842  0.38693821
   0.86412434  0.09985134  0.30840965
   0.81176175  0.12311833  0.61717342
   0.59132400  0.36994879  0.14874683
   0.59467706  0.42562821  0.46119403
   0.84155971  0.34849677  0.22969566
   0.83258728  0.35380096  0.53614403
   0.62683220  0.67976425  0.38535421
   0.87052179  0.60556812  0.30528371
   0.81199755  0.65720386  0.65336451
   0.59863059  0.87047440  0.14780922
   0.58469725  0.92582042  0.46343450
   0.85165730  0.85124839  0.22664405
   0.83524071  0.85627831  0.54524922
   0.96380781  0.38799941  0.65068782
   0.54133740  0.22279712  0.65285385
   0.60775600  0.49563052  0.72063095
   0.06613004  0.01815982  0.10356191
   0.07604461  0.03167854  0.43869821
   0.29601623  0.24369978  0.26862425
   0.30515094  0.18999767  0.55319923
   0.14895993  0.27161906  0.10781110
   0.15072967  0.27951267  0.41519925
   0.41271625  0.49251919  0.26810167
   0.35466629  0.44229312  0.59551108
   0.45972800  0.31186590  0.18430158
   0.44298722  0.37787651  0.48087087
   0.21726126  0.43844983  0.19461658
   0.19273312  0.40652895  0.51438555
   0.26188580  0.07320027  0.35651000
   0.15095869  0.07398609  0.63705214
   0.00855935  0.14764123  0.33634206
   0.89596394  0.23190553  0.65816132
   0.04533442  0.52327840  0.10992512
   0.06544583  0.53003435  0.43148271
   0.30286911  0.74509897  0.26844779
   0.37478519  0.68929844  0.56116325
   0.16034810  0.76556037  0.10686964
   0.13859109  0.78123266  0.41234078
   0.41630064  0.99519050  0.26851535
   0.37308103  0.94462771  0.59154668
   0.47114572  0.81234578  0.18580918
   0.43438693  0.87318421  0.48385358
   0.22806692  0.93792554  0.19238724
   0.18168096  0.86648860  0.51989953
   0.27162963  0.58031301  0.35863748
   0.02327598  0.64525080  0.32720140
   0.92538834  0.54089736  0.67833529
   0.55251919  0.99075850  0.10473060
   0.57009651  0.08320572  0.44171714
   0.81198456  0.19786167  0.25670614
   0.78148645  0.20072167  0.55612635
   0.64504616  0.23977143  0.10849372
   0.65336336  0.32763850  0.41042840
   0.87363138  0.44783565  0.28377542
   0.91656520  0.42991386  0.58611138
   0.96967049  0.33226928  0.18611220
   0.94100991  0.32944271  0.48734257
   0.71081945  0.40825895  0.19476630
   0.70067177  0.43718806  0.51471438
   0.75335638  0.10045113  0.36004603
   0.66692803  0.10371134  0.65272237
   0.50281236  0.18890641  0.33813977
   0.39367066  0.14874436  0.66335865
   0.54875160  0.49195155  0.10593789
   0.58242042  0.58197616  0.43828704
   0.82070927  0.69864031  0.25164719
   0.82467521  0.71827014  0.58682147
   0.64916205  0.73881911  0.10772987
   0.64299508  0.83367409  0.41114958
   0.88411976  0.94756339  0.28179185
   0.88306441  0.97870115  0.59416161
   0.97965824  0.83757141  0.18308482
   0.93120590  0.83155084  0.48622635
   0.72132635  0.91248824  0.19185198
   0.68796589  0.90804869  0.51951824
   0.77077209  0.62497623  0.35999568
   0.66549752  0.58048670  0.66447386
   0.51473769  0.68439684  0.33443513
   0.40183908  0.61565099  0.67359164
   0.55252457  0.34573296  0.69838255
   0.54232890  0.27651413  0.58568423
   0.83242602  0.78273308  0.69978201
   0.12049337  0.36623024  0.67234321
   0.15905173  0.64909403  0.62337307
   0.73569738  0.45160086  0.76418241
   0.50440060  0.58007964  0.76469324
   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
   0.61321671  0.23035535  0.56248770
   0.08155280  0.01687011  0.61865350
   0.76947702  0.85976752  0.69551249
   0.14678240  0.26921331  0.67342753
   0.10915513  0.61717757  0.65692940
   0.80960632  0.51814441  0.76756681
   0.53609087  0.57288169  0.80405394
   0.36981007  0.66846412  0.70611865
 
 position of ions in cartesian coordinates  (Angst):
   1.19570806  1.27653525  9.04833884
   3.58958688  1.21708077  7.20073219
   2.95918423  0.87389264 14.27662625
   0.92656225  3.88259000  3.51145243
   0.85831147  3.73110578 10.84176031
   3.37276913  3.62282592  5.36114250
   3.32857659  3.41991741 12.59302250
   1.20355526  6.15965235  8.95364720
   3.64700860  6.09212411  7.18926458
   3.08692973  5.81913134 14.39804793
   1.05408285  8.74027657  3.43899085
   0.80824623  8.54511275 10.86511161
   3.45219927  8.50379216  5.35798773
   3.31562532  8.20174542 12.62344100
   6.03615313  1.69686049  9.06506456
   8.42030409  0.97298341  7.22532259
   7.91006626  1.19970441 14.45894139
   5.76205028  3.60489939  3.48479313
   5.79472357  4.14745748 10.80470615
   8.20042711  3.39586405  5.38123642
   8.11299688  3.44754977 12.56061077
   6.10805354  6.62384038  9.02795512
   8.48264289  5.90084954  7.15208907
   7.91236397  6.40400472 15.30681466
   5.83324803  8.48218111  3.46282711
   5.69747711  9.02149044 10.85719517
   8.29882126  8.29483671  5.30974428
   8.13885276  8.34384986 12.77392425
   9.39165172  3.78079041 15.24410603
   5.27496485  2.17100643 15.29485108
   5.92216895  4.82958239 16.88271129
   0.64439227  0.17695510  2.42621529
   0.74100301  0.30868583 10.27768128
   2.88447687  2.37468864  6.29324297
   2.97348841  1.85139810 12.96017454
   1.45151323  2.64674304  2.52576395
   1.46875814  2.72366090  9.72715517
   4.02163921  4.79926459  6.28100013
   3.45598182  4.30984570 13.95144302
   4.47973674  3.03892113  4.31775844
   4.31660923  3.68214963 11.26568886
   2.11706324  4.27239545  4.55941496
   1.87805320  3.96134818 12.05086006
   2.55189904  0.71328685  8.35220220
   1.47098978  0.72094414 14.92465368
   0.08340505  1.43866339  7.87971415
   8.73055934  2.25976169 15.41919279
   0.44175310  5.09899218  2.57529054
   0.63772511  5.16482432 10.10863886
   2.95125353  7.26048280  6.28910892
   3.65202682  6.71674457 13.14675305
   1.56248320  7.45986522  2.50370773
   1.35047593  7.61258103  9.66018784
   4.05656665  9.69745469  6.29069169
   3.63542094  9.20475469 13.85856632
   4.59099466  7.91575723  4.35307801
   4.23280525  8.50858636 11.33556684
   2.22235705  9.13944660  4.50718669
   1.77035741  8.44334219 12.18003982
   2.64684604  5.65475567  8.40204412
   0.22680860  6.28753028  7.66556969
   9.01728011  5.27067696 15.89182211
   5.38392379  9.65426787  2.45359498
   5.55520282  0.81078316 10.34840781
   7.91223739  1.92802743  6.01402930
   7.61505404  1.95589618 13.02875017
   6.28553620  2.33640954  2.54175615
   6.36658166  3.19261439  9.61538522
   8.51294373  4.36385388  6.64819973
   8.93130461  4.18921822 13.73122985
   9.44877955  3.23773819  4.36017707
   9.16950169  3.21019519 11.41730578
   6.92645218  3.97820585  4.56292255
   6.82756994  4.26010036 12.05856379
   7.34094564  0.97882796  8.43504318
   6.49876014  1.01059648 15.29177081
   4.89956454  1.84076451  7.92183033
   3.83605289  1.44941264 15.54095418
   5.34721119  4.79373333  2.48187899
   5.67529095  5.67096194 10.26804852
   7.99725375  6.80777475  5.89550984
   8.03589914  6.99905409 13.74786562
   6.32564275  7.19928983  2.52386092
   6.26554982  8.12358711  9.63228079
   8.61514586  9.23336089  6.60172929
   8.60486219  9.53677719 13.91982807
   9.54610338  8.16156384  4.28925258
   9.07396828  8.10289748 11.39115534
   7.02883478  8.89157741  4.49464679
   6.70375978  8.84831701 12.17110708
   7.51064989  6.08996838  8.43386359
   6.48482079  5.65644816 15.56708096
   5.01576877  6.66898182  7.83503921
   3.91564858  5.99910025 15.78068939
   5.38397622  3.36893260 16.36148290
   5.28462635  2.69444217 13.72122272
   8.11142552  7.62720161 16.39426900
   1.17412596  3.56866465 15.75144157
   1.54985095  6.32497994 14.60418480
   7.16887069  4.40054329 17.90302096
   4.91504085  5.65248164 17.91498852
   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
   5.97537985  2.24465624 13.17778184
   0.79467658  0.16438775 14.49361623
   7.49803032  8.37784984 16.29424405
   1.43029468  2.62330064 15.77684468
   1.06364252  6.01397574 15.39033177
   7.88906306  5.04896494 17.98230960
   5.22384099  5.58234251 18.83711841
   3.60354766  6.51372829 16.54272177
 


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


 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   426142. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12076. 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) : 0.4236733E+04  (-0.2386279E+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  =     46084.85005700
  -Hartree energ DENC   =    -76191.41151138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.95840137
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =        -0.00366117
  eigenvalues    EBANDS =     -1929.72066334
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4236.73253888 eV

  energy without entropy =     4236.73620005  energy(sigma->0) =     4236.73375927


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




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



 eigenvalue-minimisations  :  3357
 total energy-change (2. order) :-0.4664780E+04  (-0.4565898E+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  =     46084.85005700
  -Hartree energ DENC   =    -76191.41151138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.95840137
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.00975902
  eigenvalues    EBANDS =     -6594.51392571
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -428.04730330 eV

  energy without entropy =     -428.05706232  energy(sigma->0) =     -428.05055631


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5147889E+03  (-0.5125813E+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  =     46084.85005700
  -Hartree energ DENC   =    -76191.41151138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.95840137
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.14688292
  eigenvalues    EBANDS =     -7109.43992889
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -942.83618258 eV

  energy without entropy =     -942.98306550  energy(sigma->0) =     -942.88514355


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.1228173E+02  (-0.1223549E+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  =     46084.85005700
  -Hartree energ DENC   =    -76191.41151138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.95840137
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.15369831
  eigenvalues    EBANDS =     -7121.72846995
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.11790825 eV

  energy without entropy =     -955.27160656  energy(sigma->0) =     -955.16914102


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




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



 eigenvalue-minimisations  :  3219
 total energy-change (2. order) :-0.4047706E+00  (-0.4042422E+00)
 number of electron     560.0000514 magnetization 
 augmentation part       51.8855795 magnetization 

 Broyden mixing:
  rms(total) = 0.81245E+01    rms(broyden)= 0.81189E+01
  rms(prec ) = 0.84371E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46084.85005700
  -Hartree energ DENC   =    -76191.41151138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.95840137
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.15263911
  eigenvalues    EBANDS =     -7122.13218137
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.52267887 eV

  energy without entropy =     -955.67531797  energy(sigma->0) =     -955.57355857


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




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



 eigenvalue-minimisations  :  3093
 total energy-change (2. order) : 0.1079697E+03  (-0.4711434E+02)
 number of electron     560.0000429 magnetization 
 augmentation part       42.2466925 magnetization 

 Broyden mixing:
  rms(total) = 0.37645E+01    rms(broyden)= 0.37621E+01
  rms(prec ) = 0.37983E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1327
  1.1327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46084.85005700
  -Hartree energ DENC   =    -77518.62490706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.79670640
  PAW double counting   =     45891.17315445   -45494.54171872
  entropy T*S    EENTRO =         0.08112454
  eigenvalues    EBANDS =     -5747.00458966
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.55300206 eV

  energy without entropy =     -847.63412660  energy(sigma->0) =     -847.58004357


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




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



 eigenvalue-minimisations  :  3507
 total energy-change (2. order) : 0.6356666E+00  (-0.1473350E+01)
 number of electron     560.0000427 magnetization 
 augmentation part       41.5631927 magnetization 

 Broyden mixing:
  rms(total) = 0.14812E+01    rms(broyden)= 0.14809E+01
  rms(prec ) = 0.15102E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2876
  1.2589  1.3162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46084.85005700
  -Hartree energ DENC   =    -77737.09164017
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1810.93341157
  PAW double counting   =     65475.76310364   -65078.81063113
  entropy T*S    EENTRO =         0.11806308
  eigenvalues    EBANDS =     -5539.39687043
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.91733545 eV

  energy without entropy =     -847.03539853  energy(sigma->0) =     -846.95668981


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




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



 eigenvalue-minimisations  :  3156
 total energy-change (2. order) : 0.2773008E+00  (-0.2151918E+00)
 number of electron     560.0000431 magnetization 
 augmentation part       41.7781937 magnetization 

 Broyden mixing:
  rms(total) = 0.59530E+00    rms(broyden)= 0.59523E+00
  rms(prec ) = 0.61422E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4997
  1.0842  1.0842  2.3307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46084.85005700
  -Hartree energ DENC   =    -77844.33942715
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1815.04067187
  PAW double counting   =     75951.40275503   -75554.46897049
  entropy T*S    EENTRO =         0.01275571
  eigenvalues    EBANDS =     -5435.85504765
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.64003469 eV

  energy without entropy =     -846.65279040  energy(sigma->0) =     -846.64428659


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




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



 eigenvalue-minimisations  :  3282
 total energy-change (2. order) : 0.1354254E+00  (-0.5907427E-01)
 number of electron     560.0000431 magnetization 
 augmentation part       41.7008137 magnetization 

 Broyden mixing:
  rms(total) = 0.13416E+00    rms(broyden)= 0.13385E+00
  rms(prec ) = 0.15442E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4293
  2.4855  1.2115  1.0837  0.9366

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46084.85005700
  -Hartree energ DENC   =    -77963.22336701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.23103224
  PAW double counting   =     82714.99181010   -82318.60271219
  entropy T*S    EENTRO =         0.10245654
  eigenvalues    EBANDS =     -5321.57105695
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.50460928 eV

  energy without entropy =     -846.60706583  energy(sigma->0) =     -846.53876146


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




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



 eigenvalue-minimisations  :  3534
 total energy-change (2. order) :-0.8225137E-02  (-0.4601652E-01)
 number of electron     560.0000431 magnetization 
 augmentation part       41.6777226 magnetization 

 Broyden mixing:
  rms(total) = 0.16385E+00    rms(broyden)= 0.16314E+00
  rms(prec ) = 0.18936E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2188
  2.5190  1.2182  1.0904  0.8065  0.4600

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46084.85005700
  -Hartree energ DENC   =    -77996.31131839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.19835476
  PAW double counting   =     83072.09057898   -82675.71287984
  entropy T*S    EENTRO =         0.11917559
  eigenvalues    EBANDS =     -5289.46397351
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.51283442 eV

  energy without entropy =     -846.63201001  energy(sigma->0) =     -846.55255962


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




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



 eigenvalue-minimisations  :  3462
 total energy-change (2. order) : 0.3389270E-01  (-0.1600013E-01)
 number of electron     560.0000429 magnetization 
 augmentation part       41.6723879 magnetization 

 Broyden mixing:
  rms(total) = 0.11192E+00    rms(broyden)= 0.11110E+00
  rms(prec ) = 0.12820E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0977
  2.5386  1.2306  1.0943  0.7087  0.7087  0.3053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46084.85005700
  -Hartree energ DENC   =    -78005.62500168
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.32649248
  PAW double counting   =     83084.81987886   -82688.42917394
  entropy T*S    EENTRO =         0.13289398
  eigenvalues    EBANDS =     -5280.27125942
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.47894172 eV

  energy without entropy =     -846.61183570  energy(sigma->0) =     -846.52323972


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




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



 eigenvalue-minimisations  :  3246
 total energy-change (2. order) : 0.1158736E-01  (-0.8011927E-02)
 number of electron     560.0000431 magnetization 
 augmentation part       41.6671040 magnetization 

 Broyden mixing:
  rms(total) = 0.76766E-01    rms(broyden)= 0.76231E-01
  rms(prec ) = 0.92478E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0722
  2.5529  1.4662  1.0359  0.8935  0.8935  0.3316  0.3316

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46084.85005700
  -Hartree energ DENC   =    -78009.22824831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.40198340
  PAW double counting   =     83024.57902412   -82628.16672924
  entropy T*S    EENTRO =         0.13151784
  eigenvalues    EBANDS =     -5276.75213018
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.46735437 eV

  energy without entropy =     -846.59887220  energy(sigma->0) =     -846.51119364


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) : 0.6483615E-02  (-0.3039788E-02)
 number of electron     560.0000429 magnetization 
 augmentation part       41.6706938 magnetization 

 Broyden mixing:
  rms(total) = 0.57982E-01    rms(broyden)= 0.57543E-01
  rms(prec ) = 0.69256E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0662
  2.5633  1.6693  0.9948  0.9948  1.0166  0.7204  0.2852  0.2852

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46084.85005700
  -Hartree energ DENC   =    -78024.10788942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.51662753
  PAW double counting   =     82794.85971275   -82398.38974974
  entropy T*S    EENTRO =         0.14065931
  eigenvalues    EBANDS =     -5262.04745916
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.46087075 eV

  energy without entropy =     -846.60153006  energy(sigma->0) =     -846.50775719


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




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



 eigenvalue-minimisations  :  3174
 total energy-change (2. order) : 0.5434524E-02  (-0.2816918E-02)
 number of electron     560.0000430 magnetization 
 augmentation part       41.6708188 magnetization 

 Broyden mixing:
  rms(total) = 0.31472E-01    rms(broyden)= 0.31263E-01
  rms(prec ) = 0.43110E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0785
  2.5602  2.2865  1.0355  1.0355  0.8739  0.8739  0.4668  0.2872  0.2872

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46084.85005700
  -Hartree energ DENC   =    -78035.26777037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.59762237
  PAW double counting   =     82632.95408847   -82236.44174736
  entropy T*S    EENTRO =         0.14181531
  eigenvalues    EBANDS =     -5251.00667263
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.45543623 eV

  energy without entropy =     -846.59725153  energy(sigma->0) =     -846.50270800


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




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



 eigenvalue-minimisations  :  3273
 total energy-change (2. order) : 0.2775981E-02  (-0.1309726E-02)
 number of electron     560.0000429 magnetization 
 augmentation part       41.6710987 magnetization 

 Broyden mixing:
  rms(total) = 0.28631E-01    rms(broyden)= 0.28454E-01
  rms(prec ) = 0.39116E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0584
  2.5503  2.2406  1.0583  1.0583  1.0220  1.0220  0.5507  0.5345  0.2738  0.2738

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46084.85005700
  -Hartree energ DENC   =    -78049.53088360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.68579037
  PAW double counting   =     82440.73107614   -82044.17129061
  entropy T*S    EENTRO =         0.14624952
  eigenvalues    EBANDS =     -5236.88083005
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.45266025 eV

  energy without entropy =     -846.59890976  energy(sigma->0) =     -846.50141008


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




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



 eigenvalue-minimisations  :  3147
 total energy-change (2. order) : 0.7237584E-03  (-0.5785177E-03)
 number of electron     560.0000430 magnetization 
 augmentation part       41.6705915 magnetization 

 Broyden mixing:
  rms(total) = 0.14949E-01    rms(broyden)= 0.14802E-01
  rms(prec ) = 0.23230E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0835
  2.6886  2.4690  1.1333  1.1333  1.0883  1.0883  0.8054  0.4826  0.4826  0.2734
  0.2734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46084.85005700
  -Hartree energ DENC   =    -78056.44773479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.71663617
  PAW double counting   =     82439.97907154   -82043.41125712
  entropy T*S    EENTRO =         0.14567003
  eigenvalues    EBANDS =     -5230.00155032
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.45193649 eV

  energy without entropy =     -846.59760651  energy(sigma->0) =     -846.50049316


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




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



 eigenvalue-minimisations  :  3039
 total energy-change (2. order) :-0.7636645E-03  (-0.3435022E-03)
 number of electron     560.0000429 magnetization 
 augmentation part       41.6701797 magnetization 

 Broyden mixing:
  rms(total) = 0.12636E-01    rms(broyden)= 0.12582E-01
  rms(prec ) = 0.18749E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1012
  2.8083  2.5570  1.1740  1.1740  1.1739  1.1739  0.8558  0.8558  0.4480  0.4480
  0.2727  0.2727

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46084.85005700
  -Hartree energ DENC   =    -78067.46857899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.77604631
  PAW double counting   =     82397.32298636   -82000.73540908
  entropy T*S    EENTRO =         0.14759343
  eigenvalues    EBANDS =     -5219.06256618
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.45270015 eV

  energy without entropy =     -846.60029358  energy(sigma->0) =     -846.50189796


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) :-0.2543157E-02  (-0.2182503E-03)
 number of electron     560.0000430 magnetization 
 augmentation part       41.6699928 magnetization 

 Broyden mixing:
  rms(total) = 0.73578E-02    rms(broyden)= 0.73080E-02
  rms(prec ) = 0.11439E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1481
  3.2514  2.5994  1.5191  1.1803  1.1803  1.1438  0.9321  0.9321  0.7358  0.4531
  0.4531  0.2727  0.2727

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46084.85005700
  -Hartree energ DENC   =    -78077.09675213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.80768416
  PAW double counting   =     82405.41538260   -82008.82051990
  entropy T*S    EENTRO =         0.14839326
  eigenvalues    EBANDS =     -5209.47665928
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.45524331 eV

  energy without entropy =     -846.60363657  energy(sigma->0) =     -846.50470773


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




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



 eigenvalue-minimisations  :  3075
 total energy-change (2. order) :-0.3209250E-02  (-0.1066643E-03)
 number of electron     560.0000429 magnetization 
 augmentation part       41.6694742 magnetization 

 Broyden mixing:
  rms(total) = 0.59031E-02    rms(broyden)= 0.58888E-02
  rms(prec ) = 0.82770E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2143
  4.0585  2.5940  2.1334  1.1673  1.1673  1.0036  1.0036  0.9245  0.9245  0.5763
  0.4511  0.4511  0.2727  0.2727

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46084.85005700
  -Hartree energ DENC   =    -78084.63125832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.83133950
  PAW double counting   =     82409.84542767   -82013.24736297
  entropy T*S    EENTRO =         0.14944805
  eigenvalues    EBANDS =     -5201.97327449
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.45845256 eV

  energy without entropy =     -846.60790061  energy(sigma->0) =     -846.50826858


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) :-0.2924268E-02  (-0.5268018E-04)
 number of electron     560.0000430 magnetization 
 augmentation part       41.6692558 magnetization 

 Broyden mixing:
  rms(total) = 0.64233E-02    rms(broyden)= 0.64091E-02
  rms(prec ) = 0.79431E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2470
  4.6651  2.6390  2.2784  1.2025  1.2025  1.0911  0.9485  0.9485  0.8858  0.8858
  0.2727  0.2727  0.4526  0.4526  0.5072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46084.85005700
  -Hartree energ DENC   =    -78089.75241205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.84404145
  PAW double counting   =     82436.13097523   -82039.53543543
  entropy T*S    EENTRO =         0.14948402
  eigenvalues    EBANDS =     -5196.86525803
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.46137683 eV

  energy without entropy =     -846.61086084  energy(sigma->0) =     -846.51120483


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




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



 eigenvalue-minimisations  :  3093
 total energy-change (2. order) :-0.1752065E-02  (-0.2661100E-04)
 number of electron     560.0000429 magnetization 
 augmentation part       41.6689912 magnetization 

 Broyden mixing:
  rms(total) = 0.25698E-02    rms(broyden)= 0.25426E-02
  rms(prec ) = 0.33768E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2950
  5.2341  2.6612  2.4825  1.3085  1.3085  1.1027  1.1027  0.9325  0.9325  0.8468
  0.8468  0.2727  0.2727  0.4519  0.4519  0.5116

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46084.85005700
  -Hartree energ DENC   =    -78092.64214598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.84741056
  PAW double counting   =     82448.27607641   -82051.68344052
  entropy T*S    EENTRO =         0.14989662
  eigenvalues    EBANDS =     -5193.97815397
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.46312889 eV

  energy without entropy =     -846.61302551  energy(sigma->0) =     -846.51309443


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




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



 eigenvalue-minimisations  :  2958
 total energy-change (2. order) :-0.1148233E-02  (-0.8821186E-05)
 number of electron     560.0000429 magnetization 
 augmentation part       41.6688966 magnetization 

 Broyden mixing:
  rms(total) = 0.19281E-02    rms(broyden)= 0.19256E-02
  rms(prec ) = 0.24446E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3559
  5.8852  2.8048  2.5427  1.5963  1.5963  1.1230  1.1230  0.9678  0.9678  0.8299
  0.8299  0.8304  0.2727  0.2727  0.4529  0.4529  0.5015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46084.85005700
  -Hartree energ DENC   =    -78093.92445379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.84733196
  PAW double counting   =     82456.74211531   -82060.15213317
  entropy T*S    EENTRO =         0.14958799
  eigenvalues    EBANDS =     -5192.69395342
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.46427712 eV

  energy without entropy =     -846.61386512  energy(sigma->0) =     -846.51413979


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




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



 eigenvalue-minimisations  :  2706
 total energy-change (2. order) :-0.6669271E-03  (-0.5108812E-05)
 number of electron     560.0000429 magnetization 
 augmentation part       41.6689425 magnetization 

 Broyden mixing:
  rms(total) = 0.13859E-02    rms(broyden)= 0.13841E-02
  rms(prec ) = 0.17041E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3818
  6.4416  2.8028  2.5749  2.0075  1.2366  1.1172  1.1172  1.0983  1.0983  0.9584
  0.9584  0.7529  0.7529  0.2727  0.2727  0.4524  0.4524  0.5057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46084.85005700
  -Hartree energ DENC   =    -78094.69495706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.84630109
  PAW double counting   =     82455.05085454   -82058.46138831
  entropy T*S    EENTRO =         0.14953893
  eigenvalues    EBANDS =     -5191.92252124
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.46494405 eV

  energy without entropy =     -846.61448298  energy(sigma->0) =     -846.51479036


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




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



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.2219834E-03  (-0.1554938E-05)
 number of electron     560.0000429 magnetization 
 augmentation part       41.6689103 magnetization 

 Broyden mixing:
  rms(total) = 0.64965E-03    rms(broyden)= 0.64380E-03
  rms(prec ) = 0.83902E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4247
  6.9976  3.0932  2.5213  1.8023  1.8023  1.3493  1.0993  1.0993  0.9647  0.9647
  0.9684  0.9684  0.7422  0.7422  0.2727  0.2727  0.4524  0.4524  0.5037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46084.85005700
  -Hartree energ DENC   =    -78094.96073825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.84660119
  PAW double counting   =     82453.50573014   -82056.91621492
  entropy T*S    EENTRO =         0.14961517
  eigenvalues    EBANDS =     -5191.65738737
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.46516604 eV

  energy without entropy =     -846.61478121  energy(sigma->0) =     -846.51503776


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




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



 eigenvalue-minimisations  :  1959
 total energy-change (2. order) :-0.1737772E-03  (-0.9412728E-06)
 number of electron     560.0000429 magnetization 
 augmentation part       41.6689275 magnetization 

 Broyden mixing:
  rms(total) = 0.56102E-03    rms(broyden)= 0.55952E-03
  rms(prec ) = 0.68237E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4697
  7.5810  3.4014  2.5792  2.1370  2.1370  1.0420  1.0420  1.0904  1.0904  1.0085
  1.0085  0.9019  0.9019  0.7593  0.7593  0.2727  0.2727  0.4525  0.4525  0.5042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46084.85005700
  -Hartree energ DENC   =    -78095.08051987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.84589834
  PAW double counting   =     82452.70349501   -82056.11392373
  entropy T*S    EENTRO =         0.14956980
  eigenvalues    EBANDS =     -5191.53708736
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.46533981 eV

  energy without entropy =     -846.61490961  energy(sigma->0) =     -846.51519641


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




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



 eigenvalue-minimisations  :  1977
 total energy-change (2. order) :-0.7783375E-04  (-0.4585310E-06)
 number of electron     560.0000429 magnetization 
 augmentation part       41.6689226 magnetization 

 Broyden mixing:
  rms(total) = 0.28422E-03    rms(broyden)= 0.28265E-03
  rms(prec ) = 0.35464E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4844
  7.6537  3.6346  2.5395  2.5395  1.8473  1.2343  1.2343  1.1113  1.1113  0.9579
  0.9579  1.0667  1.0667  0.7588  0.7588  0.7459  0.2727  0.2727  0.4525  0.4525
  0.5036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46084.85005700
  -Hartree energ DENC   =    -78095.15252535
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.84611265
  PAW double counting   =     82452.20703423   -82055.61727776
  entropy T*S    EENTRO =         0.14948127
  eigenvalues    EBANDS =     -5191.46547069
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.46541765 eV

  energy without entropy =     -846.61489892  energy(sigma->0) =     -846.51524474


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




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



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.2993862E-04  (-0.5056547E-06)
 number of electron     560.0000429 magnetization 
 augmentation part       41.6689419 magnetization 

 Broyden mixing:
  rms(total) = 0.25875E-03    rms(broyden)= 0.25836E-03
  rms(prec ) = 0.29015E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5158
  7.8682  4.1327  2.7340  2.6011  1.9301  1.5599  1.0968  1.0968  1.0992  1.0992
  0.9649  0.9649  0.9680  0.8838  0.8838  0.7557  0.7557  0.2727  0.2727  0.4525
  0.4525  0.5037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46084.85005700
  -Hartree energ DENC   =    -78095.15220790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.84619546
  PAW double counting   =     82451.40751713   -82054.81751945
  entropy T*S    EENTRO =         0.14942308
  eigenvalues    EBANDS =     -5191.46608389
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.46544758 eV

  energy without entropy =     -846.61487066  energy(sigma->0) =     -846.51525528


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




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



 eigenvalue-minimisations  :  1959
 total energy-change (2. order) :-0.1360077E-04  (-0.1686849E-06)
 number of electron     560.0000429 magnetization 
 augmentation part       41.6689317 magnetization 

 Broyden mixing:
  rms(total) = 0.17815E-03    rms(broyden)= 0.17795E-03
  rms(prec ) = 0.20172E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5310
  7.9568  4.5182  2.8121  2.4841  2.4841  1.0756  1.0756  1.3171  1.1635  1.1243
  1.1243  0.9694  0.9694  0.9450  0.9450  0.7643  0.7643  0.7667  0.2727  0.2727
  0.4525  0.4525  0.5037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46084.85005700
  -Hartree energ DENC   =    -78095.14312500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.84631344
  PAW double counting   =     82451.21942768   -82054.62938841
  entropy T*S    EENTRO =         0.14939696
  eigenvalues    EBANDS =     -5191.47531385
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.46546119 eV

  energy without entropy =     -846.61485815  energy(sigma->0) =     -846.51526017


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




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



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.3132307E-05  (-0.7815560E-07)
 number of electron     560.0000429 magnetization 
 augmentation part       41.6689317 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46084.85005700
  -Hartree energ DENC   =    -78095.13790927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.84637547
  PAW double counting   =     82451.53685331   -82054.94682571
  entropy T*S    EENTRO =         0.14938159
  eigenvalues    EBANDS =     -5191.48056770
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.46546432 eV

  energy without entropy =     -846.61484591  energy(sigma->0) =     -846.51525818


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




 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 -90.1025       2 -90.1117       3 -90.1394       4 -89.9185       5 -89.9669
       6 -90.1045       7 -90.2559       8 -90.0441       9 -90.0626      10 -89.6279
      11 -89.9182      12 -90.2497      13 -90.1021      14 -90.0048      15 -90.2206
      16 -90.0734      17 -90.9718      18 -89.9220      19 -90.1708      20 -90.0738
      21 -90.2478      22 -90.0094      23 -89.9970      24 -90.5401      25 -89.9231
      26 -90.3415      27 -90.0847      28 -91.0837      29 -90.5939      30 -90.4515
      31 -90.2313      32 -75.4726      33 -76.1132      34 -75.9858      35 -76.0430
      36 -76.4661      37 -75.9443      38 -75.9784      39 -75.6547      40 -75.9857
      41 -76.0742      42 -76.0067      43 -75.7280      44 -75.9748      45 -76.2642
      46 -75.9506      47 -76.5241      48 -75.4545      49 -75.9339      50 -75.9386
      51 -75.8194      52 -76.4531      53 -76.0602      54 -75.9972      55 -76.1251
      56 -75.9927      57 -76.0849      58 -76.0026      59 -76.1680      60 -75.9362
      61 -75.9099      62 -76.3231      63 -75.4613      64 -76.2669      65 -75.9487
      66 -76.7187      67 -76.4981      68 -76.1981      69 -75.9479      70 -76.3605
      71 -76.0059      72 -76.1911      73 -75.9991      74 -76.3314      75 -76.0161
      76 -76.4701      77 -76.0635      78 -76.1597      79 -75.4587      80 -75.8681
      81 -75.9282      82 -76.3517      83 -76.5035      84 -75.9908      85 -75.9779
      86 -76.7457      87 -76.0154      88 -76.3525      89 -76.0114      90 -76.2495
      91 -75.9471      92 -76.0009      93 -75.9583      94 -75.8406      95 -76.2742
      96 -76.2287      97 -76.1109      98 -76.1634      99 -75.7163     100 -75.7499
     101 -76.0467     102 -38.9520     103 -40.6963     104 -38.9650     105 -40.6761
     106 -38.9339     107 -40.7219     108 -38.9520     109 -40.7293     110 -40.1669
     111 -40.2631     112 -40.3616     113 -40.0416     114 -39.8587     115 -40.0537
     116 -40.2477     117 -40.0221
 
 
 
 E-fermi :  -2.3033     XC(G=0):  -6.1300     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1949      2.00000
      2     -21.6830      2.00000
      3     -21.6164      2.00000
      4     -21.5149      2.00000
      5     -21.4856      2.00000
      6     -21.3835      2.00000
      7     -21.3723      2.00000
      8     -21.3440      2.00000
      9     -21.3119      2.00000
     10     -21.2752      2.00000
     11     -21.2681      2.00000
     12     -21.2505      2.00000
     13     -21.1927      2.00000
     14     -21.1058      2.00000
     15     -21.0238      2.00000
     16     -20.9627      2.00000
     17     -20.9260      2.00000
     18     -20.9047      2.00000
     19     -20.8301      2.00000
     20     -20.8142      2.00000
     21     -20.7700      2.00000
     22     -20.7632      2.00000
     23     -20.7465      2.00000
     24     -20.6887      2.00000
     25     -20.5846      2.00000
     26     -20.5067      2.00000
     27     -20.4473      2.00000
     28     -20.4072      2.00000
     29     -20.3454      2.00000
     30     -20.3243      2.00000
     31     -20.3064      2.00000
     32     -20.2753      2.00000
     33     -20.2450      2.00000
     34     -20.1908      2.00000
     35     -20.1729      2.00000
     36     -20.1144      2.00000
     37     -20.0899      2.00000
     38     -20.0757      2.00000
     39     -20.0516      2.00000
     40     -20.0183      2.00000
     41     -19.9930      2.00000
     42     -19.9303      2.00000
     43     -19.9181      2.00000
     44     -19.9032      2.00000
     45     -19.8709      2.00000
     46     -19.8372      2.00000
     47     -19.8259      2.00000
     48     -19.7892      2.00000
     49     -19.7684      2.00000
     50     -19.7418      2.00000
     51     -19.7329      2.00000
     52     -19.7278      2.00000
     53     -19.7039      2.00000
     54     -19.6849      2.00000
     55     -19.6779      2.00000
     56     -19.6660      2.00000
     57     -19.6621      2.00000
     58     -19.6498      2.00000
     59     -19.6354      2.00000
     60     -19.6342      2.00000
     61     -19.6287      2.00000
     62     -19.6173      2.00000
     63     -19.6140      2.00000
     64     -19.5977      2.00000
     65     -19.5810      2.00000
     66     -19.5654      2.00000
     67     -19.5522      2.00000
     68     -19.5449      2.00000
     69     -19.5426      2.00000
     70     -19.4138      2.00000
     71     -11.5299      2.00000
     72     -11.0998      2.00000
     73     -11.0063      2.00000
     74     -10.7623      2.00000
     75     -10.7570      2.00000
     76     -10.7189      2.00000
     77     -10.6997      2.00000
     78     -10.6639      2.00000
     79     -10.6219      2.00000
     80     -10.5122      2.00000
     81     -10.3249      2.00000
     82      -9.9640      2.00000
     83      -9.9486      2.00000
     84      -9.8885      2.00000
     85      -9.7758      2.00000
     86      -9.7641      2.00000
     87      -9.7434      2.00000
     88      -9.6963      2.00000
     89      -9.6805      2.00000
     90      -9.5800      2.00000
     91      -9.5564      2.00000
     92      -9.2556      2.00000
     93      -9.0045      2.00000
     94      -8.8974      2.00000
     95      -8.8668      2.00000
     96      -8.7933      2.00000
     97      -8.7399      2.00000
     98      -8.7194      2.00000
     99      -8.6273      2.00000
    100      -8.6056      2.00000
    101      -8.5602      2.00000
    102      -8.5075      2.00000
    103      -8.4286      2.00000
    104      -8.3136      2.00000
    105      -8.2753      2.00000
    106      -8.2421      2.00000
    107      -8.1747      2.00000
    108      -8.1237      2.00000
    109      -8.0208      2.00000
    110      -8.0132      2.00000
    111      -8.0002      2.00000
    112      -7.9845      2.00000
    113      -7.9024      2.00000
    114      -7.8791      2.00000
    115      -7.8737      2.00000
    116      -7.8293      2.00000
    117      -7.8150      2.00000
    118      -7.7991      2.00000
    119      -7.7523      2.00000
    120      -7.7157      2.00000
    121      -7.6917      2.00000
    122      -7.6514      2.00000
    123      -7.6358      2.00000
    124      -7.6035      2.00000
    125      -7.5648      2.00000
    126      -7.5321      2.00000
    127      -7.5124      2.00000
    128      -7.4761      2.00000
    129      -7.4730      2.00000
    130      -7.4354      2.00000
    131      -7.4010      2.00000
    132      -7.3951      2.00000
    133      -7.3463      2.00000
    134      -7.3326      2.00000
    135      -7.3253      2.00000
    136      -7.2290      2.00000
    137      -7.1897      2.00000
    138      -7.1739      2.00000
    139      -6.9564      2.00000
    140      -6.8840      2.00000
    141      -6.7321      2.00000
    142      -6.3497      2.00000
    143      -6.0477      2.00000
    144      -5.8206      2.00000
    145      -5.7358      2.00000
    146      -5.6774      2.00000
    147      -5.6580      2.00000
    148      -5.5794      2.00000
    149      -5.5031      2.00000
    150      -5.4687      2.00000
    151      -5.4292      2.00000
    152      -5.4066      2.00000
    153      -5.3778      2.00000
    154      -5.3436      2.00000
    155      -5.3272      2.00000
    156      -5.2859      2.00000
    157      -5.2686      2.00000
    158      -5.2652      2.00000
    159      -5.2406      2.00000
    160      -5.2137      2.00000
    161      -5.1923      2.00000
    162      -5.1515      2.00000
    163      -5.1353      2.00000
    164      -5.1217      2.00000
    165      -5.1034      2.00000
    166      -5.0931      2.00000
    167      -5.0476      2.00000
    168      -4.9876      2.00000
    169      -4.9529      2.00000
    170      -4.9351      2.00000
    171      -4.9154      2.00000
    172      -4.9015      2.00000
    173      -4.8799      2.00000
    174      -4.8344      2.00000
    175      -4.8218      2.00000
    176      -4.8119      2.00000
    177      -4.7871      2.00000
    178      -4.7540      2.00000
    179      -4.7084      2.00000
    180      -4.6862      2.00000
    181      -4.6679      2.00000
    182      -4.6446      2.00000
    183      -4.6354      2.00000
    184      -4.6212      2.00000
    185      -4.5815      2.00000
    186      -4.5557      2.00000
    187      -4.5540      2.00000
    188      -4.5375      2.00000
    189      -4.5277      2.00000
    190      -4.5128      2.00000
    191      -4.5009      2.00000
    192      -4.4392      2.00000
    193      -4.4291      2.00000
    194      -4.4074      2.00000
    195      -4.3925      2.00000
    196      -4.3898      2.00000
    197      -4.3453      2.00000
    198      -4.3407      2.00000
    199      -4.3239      2.00000
    200      -4.2780      2.00000
    201      -4.2454      2.00000
    202      -4.2054      2.00000
    203      -4.1840      2.00000
    204      -4.1598      2.00000
    205      -4.1391      2.00000
    206      -4.1195      2.00000
    207      -4.1067      2.00000
    208      -4.0743      2.00000
    209      -4.0696      2.00000
    210      -4.0510      2.00000
    211      -4.0329      2.00000
    212      -4.0083      2.00000
    213      -3.9716      2.00000
    214      -3.9090      2.00000
    215      -3.8830      2.00000
    216      -3.8669      2.00000
    217      -3.8512      2.00000
    218      -3.8048      2.00000
    219      -3.7904      2.00000
    220      -3.7689      2.00000
    221      -3.7571      2.00000
    222      -3.7398      2.00000
    223      -3.7274      2.00000
    224      -3.6817      2.00000
    225      -3.6566      2.00000
    226      -3.6285      2.00000
    227      -3.6118      2.00000
    228      -3.6000      2.00000
    229      -3.5792      2.00000
    230      -3.5712      2.00000
    231      -3.5568      2.00000
    232      -3.5537      2.00000
    233      -3.5385      2.00000
    234      -3.4925      2.00000
    235      -3.4750      2.00000
    236      -3.4260      2.00000
    237      -3.4124      2.00000
    238      -3.4011      2.00000
    239      -3.3820      2.00000
    240      -3.3655      2.00000
    241      -3.3596      2.00000
    242      -3.3138      2.00000
    243      -3.2939      2.00000
    244      -3.2775      2.00000
    245      -3.2393      2.00000
    246      -3.2013      2.00000
    247      -3.1751      2.00000
    248      -3.1630      2.00000
    249      -3.1534      2.00000
    250      -3.1467      2.00000
    251      -3.1214      2.00000
    252      -3.1166      2.00000
    253      -3.0791      2.00000
    254      -3.0535      2.00000
    255      -3.0307      2.00000
    256      -2.9994      2.00001
    257      -2.9922      2.00001
    258      -2.9594      2.00004
    259      -2.9560      2.00004
    260      -2.9380      2.00007
    261      -2.9349      2.00008
    262      -2.8901      2.00027
    263      -2.8796      2.00036
    264      -2.8480      2.00081
    265      -2.8470      2.00083
    266      -2.7942      2.00283
    267      -2.7507      2.00690
    268      -2.7294      2.01025
    269      -2.6908      2.01946
    270      -2.6587      2.03068
    271      -2.6578      2.03103
    272      -2.5958      2.05857
    273      -2.5473      2.07091
    274      -2.5368      2.06983
    275      -2.4978      2.04410
    276      -2.4789      2.01484
    277      -2.4556      1.95902
    278      -2.4428      1.91789
    279      -2.4042      1.74522
    280      -2.3933      1.68262
    281       2.6873     -0.00000
    282       3.1148      0.00000
    283       3.6572      0.00000
    284       4.0524      0.00000
    285       4.3715      0.00000
    286       4.3929      0.00000
    287       4.5172      0.00000
    288       4.5883      0.00000
    289       4.6726      0.00000
    290       4.8332      0.00000
    291       4.9631      0.00000
    292       5.0576      0.00000
    293       5.1051      0.00000
    294       5.2860      0.00000
    295       5.2990      0.00000
    296       5.3753      0.00000
    297       5.3944      0.00000
    298       5.4409      0.00000
    299       5.5371      0.00000
    300       5.5597      0.00000
    301       5.5779      0.00000
    302       5.6988      0.00000
    303       5.7814      0.00000
    304       5.8287      0.00000
    305       5.8701      0.00000
    306       5.9505      0.00000
    307       6.0161      0.00000
    308       6.1125      0.00000
    309       6.1604      0.00000
    310       6.2243      0.00000
    311       6.2445      0.00000
    312       6.2807      0.00000
    313       6.3329      0.00000
    314       6.3840      0.00000
    315       6.4208      0.00000
    316       6.4451      0.00000
    317       6.4763      0.00000
    318       6.5014      0.00000
    319       6.5562      0.00000
    320       6.5603      0.00000
    321       6.6081      0.00000
    322       6.6227      0.00000
    323       6.6467      0.00000
    324       6.7017      0.00000
    325       6.7115      0.00000
    326       6.7575      0.00000
    327       6.7945      0.00000
    328       6.8092      0.00000
    329       6.8650      0.00000
    330       6.8860      0.00000
    331       6.9225      0.00000
    332       6.9348      0.00000
    333       6.9533      0.00000
    334       7.0037      0.00000
    335       7.0270      0.00000
    336       7.0609      0.00000
    337       7.1012      0.00000
    338       7.1100      0.00000
    339       7.1510      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1756      2.00000
      2     -21.7166      2.00000
      3     -21.5826      2.00000
      4     -21.5265      2.00000
      5     -21.4524      2.00000
      6     -21.4349      2.00000
      7     -21.4060      2.00000
      8     -21.3420      2.00000
      9     -21.2739      2.00000
     10     -21.2547      2.00000
     11     -21.2299      2.00000
     12     -21.1890      2.00000
     13     -21.1522      2.00000
     14     -21.1343      2.00000
     15     -21.1242      2.00000
     16     -21.1169      2.00000
     17     -21.0301      2.00000
     18     -20.9904      2.00000
     19     -20.7942      2.00000
     20     -20.7689      2.00000
     21     -20.7359      2.00000
     22     -20.7236      2.00000
     23     -20.6651      2.00000
     24     -20.6195      2.00000
     25     -20.5025      2.00000
     26     -20.4797      2.00000
     27     -20.4488      2.00000
     28     -20.4291      2.00000
     29     -20.4226      2.00000
     30     -20.3707      2.00000
     31     -20.2571      2.00000
     32     -20.2366      2.00000
     33     -20.2098      2.00000
     34     -20.1729      2.00000
     35     -20.1535      2.00000
     36     -20.1495      2.00000
     37     -20.1054      2.00000
     38     -20.0515      2.00000
     39     -20.0273      2.00000
     40     -20.0169      2.00000
     41     -19.9654      2.00000
     42     -19.9355      2.00000
     43     -19.9039      2.00000
     44     -19.8796      2.00000
     45     -19.8736      2.00000
     46     -19.8461      2.00000
     47     -19.8311      2.00000
     48     -19.7899      2.00000
     49     -19.7777      2.00000
     50     -19.7650      2.00000
     51     -19.7556      2.00000
     52     -19.7243      2.00000
     53     -19.7091      2.00000
     54     -19.7017      2.00000
     55     -19.6837      2.00000
     56     -19.6815      2.00000
     57     -19.6615      2.00000
     58     -19.6541      2.00000
     59     -19.6458      2.00000
     60     -19.6380      2.00000
     61     -19.6342      2.00000
     62     -19.6275      2.00000
     63     -19.6228      2.00000
     64     -19.6085      2.00000
     65     -19.5965      2.00000
     66     -19.5679      2.00000
     67     -19.5511      2.00000
     68     -19.5467      2.00000
     69     -19.5436      2.00000
     70     -19.4110      2.00000
     71     -11.2987      2.00000
     72     -11.2128      2.00000
     73     -11.0003      2.00000
     74     -10.8981      2.00000
     75     -10.8534      2.00000
     76     -10.6900      2.00000
     77     -10.5203      2.00000
     78     -10.4954      2.00000
     79     -10.4622      2.00000
     80     -10.4117      2.00000
     81     -10.3741      2.00000
     82     -10.3342      2.00000
     83     -10.3291      2.00000
     84     -10.1735      2.00000
     85      -9.8410      2.00000
     86      -9.8065      2.00000
     87      -9.7894      2.00000
     88      -9.6611      2.00000
     89      -9.3392      2.00000
     90      -9.1564      2.00000
     91      -9.1262      2.00000
     92      -9.0678      2.00000
     93      -9.0527      2.00000
     94      -9.0282      2.00000
     95      -9.0001      2.00000
     96      -8.9185      2.00000
     97      -8.8818      2.00000
     98      -8.7900      2.00000
     99      -8.7271      2.00000
    100      -8.6865      2.00000
    101      -8.6280      2.00000
    102      -8.5177      2.00000
    103      -8.3692      2.00000
    104      -8.3428      2.00000
    105      -8.2639      2.00000
    106      -8.1960      2.00000
    107      -8.1566      2.00000
    108      -8.0788      2.00000
    109      -8.0397      2.00000
    110      -8.0155      2.00000
    111      -8.0105      2.00000
    112      -8.0004      2.00000
    113      -7.9375      2.00000
    114      -7.8628      2.00000
    115      -7.8377      2.00000
    116      -7.8160      2.00000
    117      -7.8085      2.00000
    118      -7.7697      2.00000
    119      -7.7408      2.00000
    120      -7.7003      2.00000
    121      -7.6676      2.00000
    122      -7.6055      2.00000
    123      -7.5989      2.00000
    124      -7.5730      2.00000
    125      -7.5538      2.00000
    126      -7.5481      2.00000
    127      -7.5089      2.00000
    128      -7.5012      2.00000
    129      -7.4744      2.00000
    130      -7.4502      2.00000
    131      -7.4056      2.00000
    132      -7.3967      2.00000
    133      -7.3626      2.00000
    134      -7.3386      2.00000
    135      -7.3335      2.00000
    136      -7.2756      2.00000
    137      -7.2442      2.00000
    138      -7.2273      2.00000
    139      -6.9318      2.00000
    140      -6.8603      2.00000
    141      -6.7154      2.00000
    142      -6.3969      2.00000
    143      -5.9678      2.00000
    144      -5.8557      2.00000
    145      -5.7096      2.00000
    146      -5.7071      2.00000
    147      -5.6902      2.00000
    148      -5.5793      2.00000
    149      -5.5510      2.00000
    150      -5.4572      2.00000
    151      -5.4433      2.00000
    152      -5.4064      2.00000
    153      -5.3858      2.00000
    154      -5.3532      2.00000
    155      -5.3103      2.00000
    156      -5.2723      2.00000
    157      -5.2241      2.00000
    158      -5.2119      2.00000
    159      -5.1986      2.00000
    160      -5.1790      2.00000
    161      -5.1602      2.00000
    162      -5.1299      2.00000
    163      -5.1157      2.00000
    164      -5.0871      2.00000
    165      -5.0641      2.00000
    166      -5.0575      2.00000
    167      -5.0372      2.00000
    168      -5.0124      2.00000
    169      -4.9711      2.00000
    170      -4.9615      2.00000
    171      -4.9455      2.00000
    172      -4.9241      2.00000
    173      -4.9203      2.00000
    174      -4.8906      2.00000
    175      -4.8749      2.00000
    176      -4.8500      2.00000
    177      -4.8286      2.00000
    178      -4.7628      2.00000
    179      -4.7427      2.00000
    180      -4.7182      2.00000
    181      -4.6900      2.00000
    182      -4.6648      2.00000
    183      -4.6243      2.00000
    184      -4.6055      2.00000
    185      -4.5877      2.00000
    186      -4.5558      2.00000
    187      -4.5484      2.00000
    188      -4.5258      2.00000
    189      -4.5136      2.00000
    190      -4.4665      2.00000
    191      -4.4578      2.00000
    192      -4.4414      2.00000
    193      -4.4263      2.00000
    194      -4.4083      2.00000
    195      -4.3876      2.00000
    196      -4.3637      2.00000
    197      -4.3232      2.00000
    198      -4.2760      2.00000
    199      -4.2716      2.00000
    200      -4.2594      2.00000
    201      -4.2460      2.00000
    202      -4.1993      2.00000
    203      -4.1725      2.00000
    204      -4.1244      2.00000
    205      -4.1104      2.00000
    206      -4.0909      2.00000
    207      -4.0862      2.00000
    208      -4.0412      2.00000
    209      -4.0341      2.00000
    210      -4.0083      2.00000
    211      -3.9939      2.00000
    212      -3.9709      2.00000
    213      -3.9558      2.00000
    214      -3.9533      2.00000
    215      -3.9359      2.00000
    216      -3.9033      2.00000
    217      -3.8819      2.00000
    218      -3.8402      2.00000
    219      -3.7997      2.00000
    220      -3.7913      2.00000
    221      -3.7757      2.00000
    222      -3.7645      2.00000
    223      -3.7348      2.00000
    224      -3.7159      2.00000
    225      -3.7043      2.00000
    226      -3.6867      2.00000
    227      -3.6660      2.00000
    228      -3.6270      2.00000
    229      -3.6108      2.00000
    230      -3.6011      2.00000
    231      -3.5850      2.00000
    232      -3.5626      2.00000
    233      -3.5462      2.00000
    234      -3.4928      2.00000
    235      -3.4905      2.00000
    236      -3.4643      2.00000
    237      -3.4343      2.00000
    238      -3.4141      2.00000
    239      -3.3932      2.00000
    240      -3.3792      2.00000
    241      -3.3331      2.00000
    242      -3.2780      2.00000
    243      -3.2456      2.00000
    244      -3.2394      2.00000
    245      -3.2109      2.00000
    246      -3.2011      2.00000
    247      -3.1734      2.00000
    248      -3.1672      2.00000
    249      -3.1520      2.00000
    250      -3.1413      2.00000
    251      -3.1027      2.00000
    252      -3.0708      2.00000
    253      -3.0638      2.00000
    254      -3.0446      2.00000
    255      -3.0142      2.00001
    256      -2.9999      2.00001
    257      -2.9676      2.00003
    258      -2.9657      2.00003
    259      -2.9426      2.00006
    260      -2.9279      2.00009
    261      -2.9146      2.00014
    262      -2.8812      2.00034
    263      -2.8695      2.00047
    264      -2.8322      2.00119
    265      -2.8125      2.00188
    266      -2.7839      2.00353
    267      -2.7625      2.00548
    268      -2.7164      2.01287
    269      -2.7088      2.01460
    270      -2.6937      2.01862
    271      -2.6044      2.05483
    272      -2.5980      2.05762
    273      -2.5804      2.06456
    274      -2.5476      2.07091
    275      -2.5311      2.06837
    276      -2.4963      2.04218
    277      -2.4878      2.03016
    278      -2.4491      1.93936
    279      -2.4442      1.92296
    280      -2.4091      1.77108
    281       2.9613     -0.00000
    282       3.5267      0.00000
    283       3.6150      0.00000
    284       3.7791      0.00000
    285       4.0573      0.00000
    286       4.2249      0.00000
    287       4.4603      0.00000
    288       4.6581      0.00000
    289       4.7183      0.00000
    290       4.7480      0.00000
    291       4.8256      0.00000
    292       4.8795      0.00000
    293       5.0299      0.00000
    294       5.1260      0.00000
    295       5.2007      0.00000
    296       5.3044      0.00000
    297       5.4759      0.00000
    298       5.5870      0.00000
    299       5.6410      0.00000
    300       5.6544      0.00000
    301       5.7619      0.00000
    302       5.7889      0.00000
    303       5.8323      0.00000
    304       5.8822      0.00000
    305       5.9426      0.00000
    306       5.9753      0.00000
    307       6.0389      0.00000
    308       6.1037      0.00000
    309       6.1670      0.00000
    310       6.2113      0.00000
    311       6.2212      0.00000
    312       6.2469      0.00000
    313       6.2848      0.00000
    314       6.3520      0.00000
    315       6.4142      0.00000
    316       6.4593      0.00000
    317       6.4895      0.00000
    318       6.5386      0.00000
    319       6.5869      0.00000
    320       6.6167      0.00000
    321       6.6546      0.00000
    322       6.6766      0.00000
    323       6.7093      0.00000
    324       6.7412      0.00000
    325       6.7699      0.00000
    326       6.8252      0.00000
    327       6.8319      0.00000
    328       6.8510      0.00000
    329       6.8612      0.00000
    330       6.9048      0.00000
    331       6.9243      0.00000
    332       6.9463      0.00000
    333       6.9701      0.00000
    334       6.9853      0.00000
    335       7.0221      0.00000
    336       7.0284      0.00000
    337       7.0665      0.00000
    338       7.1092      0.00000
    339       7.1335      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.1830      2.00000
      2     -21.6589      2.00000
      3     -21.5730      2.00000
      4     -21.5379      2.00000
      5     -21.4947      2.00000
      6     -21.4496      2.00000
      7     -21.4300      2.00000
      8     -21.3076      2.00000
      9     -21.2489      2.00000
     10     -21.2281      2.00000
     11     -21.2191      2.00000
     12     -21.2115      2.00000
     13     -21.1863      2.00000
     14     -21.1410      2.00000
     15     -21.1231      2.00000
     16     -21.1118      2.00000
     17     -21.1063      2.00000
     18     -20.9129      2.00000
     19     -20.8372      2.00000
     20     -20.7905      2.00000
     21     -20.7632      2.00000
     22     -20.7011      2.00000
     23     -20.6388      2.00000
     24     -20.5541      2.00000
     25     -20.5099      2.00000
     26     -20.4822      2.00000
     27     -20.4611      2.00000
     28     -20.4212      2.00000
     29     -20.3993      2.00000
     30     -20.3876      2.00000
     31     -20.2922      2.00000
     32     -20.2340      2.00000
     33     -20.1963      2.00000
     34     -20.1942      2.00000
     35     -20.1909      2.00000
     36     -20.1794      2.00000
     37     -20.0818      2.00000
     38     -20.0400      2.00000
     39     -20.0221      2.00000
     40     -19.9979      2.00000
     41     -19.9522      2.00000
     42     -19.9176      2.00000
     43     -19.9120      2.00000
     44     -19.8807      2.00000
     45     -19.8599      2.00000
     46     -19.8405      2.00000
     47     -19.8118      2.00000
     48     -19.7956      2.00000
     49     -19.7656      2.00000
     50     -19.7446      2.00000
     51     -19.7310      2.00000
     52     -19.7260      2.00000
     53     -19.7115      2.00000
     54     -19.6999      2.00000
     55     -19.6824      2.00000
     56     -19.6741      2.00000
     57     -19.6627      2.00000
     58     -19.6585      2.00000
     59     -19.6562      2.00000
     60     -19.6441      2.00000
     61     -19.6189      2.00000
     62     -19.6114      2.00000
     63     -19.6057      2.00000
     64     -19.6027      2.00000
     65     -19.6017      2.00000
     66     -19.5930      2.00000
     67     -19.5913      2.00000
     68     -19.5897      2.00000
     69     -19.5622      2.00000
     70     -19.4055      2.00000
     71     -11.3300      2.00000
     72     -11.2588      2.00000
     73     -11.0359      2.00000
     74     -10.9106      2.00000
     75     -10.7153      2.00000
     76     -10.6369      2.00000
     77     -10.5552      2.00000
     78     -10.4621      2.00000
     79     -10.4242      2.00000
     80     -10.3702      2.00000
     81     -10.3565      2.00000
     82     -10.3522      2.00000
     83     -10.3206      2.00000
     84     -10.2759      2.00000
     85      -9.9106      2.00000
     86      -9.8931      2.00000
     87      -9.6876      2.00000
     88      -9.6783      2.00000
     89      -9.2818      2.00000
     90      -9.1277      2.00000
     91      -9.1192      2.00000
     92      -9.0798      2.00000
     93      -9.0556      2.00000
     94      -9.0366      2.00000
     95      -8.9791      2.00000
     96      -8.9665      2.00000
     97      -8.8887      2.00000
     98      -8.7219      2.00000
     99      -8.6747      2.00000
    100      -8.4986      2.00000
    101      -8.4896      2.00000
    102      -8.4517      2.00000
    103      -8.4137      2.00000
    104      -8.3870      2.00000
    105      -8.3525      2.00000
    106      -8.2762      2.00000
    107      -8.2701      2.00000
    108      -8.2408      2.00000
    109      -8.1946      2.00000
    110      -8.0972      2.00000
    111      -7.9885      2.00000
    112      -7.9542      2.00000
    113      -7.9352      2.00000
    114      -7.8722      2.00000
    115      -7.8510      2.00000
    116      -7.8174      2.00000
    117      -7.7847      2.00000
    118      -7.7758      2.00000
    119      -7.7183      2.00000
    120      -7.6696      2.00000
    121      -7.6534      2.00000
    122      -7.6288      2.00000
    123      -7.5959      2.00000
    124      -7.5664      2.00000
    125      -7.5559      2.00000
    126      -7.5438      2.00000
    127      -7.5268      2.00000
    128      -7.5123      2.00000
    129      -7.4695      2.00000
    130      -7.4582      2.00000
    131      -7.4249      2.00000
    132      -7.4059      2.00000
    133      -7.3930      2.00000
    134      -7.3287      2.00000
    135      -7.2864      2.00000
    136      -7.2760      2.00000
    137      -7.2447      2.00000
    138      -7.1863      2.00000
    139      -6.9275      2.00000
    140      -6.8947      2.00000
    141      -6.7362      2.00000
    142      -6.3440      2.00000
    143      -6.0019      2.00000
    144      -5.8321      2.00000
    145      -5.6813      2.00000
    146      -5.6342      2.00000
    147      -5.5168      2.00000
    148      -5.4924      2.00000
    149      -5.4884      2.00000
    150      -5.4545      2.00000
    151      -5.4134      2.00000
    152      -5.4053      2.00000
    153      -5.3878      2.00000
    154      -5.3764      2.00000
    155      -5.3540      2.00000
    156      -5.3196      2.00000
    157      -5.3167      2.00000
    158      -5.2871      2.00000
    159      -5.2279      2.00000
    160      -5.2022      2.00000
    161      -5.1962      2.00000
    162      -5.1513      2.00000
    163      -5.1226      2.00000
    164      -5.0784      2.00000
    165      -5.0404      2.00000
    166      -5.0310      2.00000
    167      -5.0122      2.00000
    168      -4.9995      2.00000
    169      -4.9505      2.00000
    170      -4.9480      2.00000
    171      -4.9306      2.00000
    172      -4.9083      2.00000
    173      -4.8952      2.00000
    174      -4.8871      2.00000
    175      -4.8459      2.00000
    176      -4.7965      2.00000
    177      -4.7736      2.00000
    178      -4.7464      2.00000
    179      -4.7377      2.00000
    180      -4.7072      2.00000
    181      -4.6877      2.00000
    182      -4.6713      2.00000
    183      -4.6461      2.00000
    184      -4.6391      2.00000
    185      -4.6053      2.00000
    186      -4.6001      2.00000
    187      -4.5943      2.00000
    188      -4.5607      2.00000
    189      -4.5443      2.00000
    190      -4.5168      2.00000
    191      -4.4939      2.00000
    192      -4.4628      2.00000
    193      -4.4345      2.00000
    194      -4.4112      2.00000
    195      -4.3980      2.00000
    196      -4.3686      2.00000
    197      -4.3367      2.00000
    198      -4.3180      2.00000
    199      -4.2884      2.00000
    200      -4.2422      2.00000
    201      -4.2099      2.00000
    202      -4.1871      2.00000
    203      -4.1481      2.00000
    204      -4.1337      2.00000
    205      -4.0987      2.00000
    206      -4.0952      2.00000
    207      -4.0710      2.00000
    208      -4.0470      2.00000
    209      -4.0461      2.00000
    210      -4.0172      2.00000
    211      -4.0006      2.00000
    212      -3.9699      2.00000
    213      -3.9413      2.00000
    214      -3.9211      2.00000
    215      -3.9161      2.00000
    216      -3.9014      2.00000
    217      -3.8580      2.00000
    218      -3.8487      2.00000
    219      -3.8325      2.00000
    220      -3.8001      2.00000
    221      -3.7858      2.00000
    222      -3.7556      2.00000
    223      -3.7482      2.00000
    224      -3.7315      2.00000
    225      -3.6885      2.00000
    226      -3.6663      2.00000
    227      -3.6617      2.00000
    228      -3.6366      2.00000
    229      -3.6064      2.00000
    230      -3.5745      2.00000
    231      -3.5458      2.00000
    232      -3.5362      2.00000
    233      -3.5189      2.00000
    234      -3.4908      2.00000
    235      -3.4481      2.00000
    236      -3.4406      2.00000
    237      -3.4284      2.00000
    238      -3.4078      2.00000
    239      -3.3522      2.00000
    240      -3.3414      2.00000
    241      -3.3211      2.00000
    242      -3.2633      2.00000
    243      -3.2560      2.00000
    244      -3.2384      2.00000
    245      -3.2055      2.00000
    246      -3.2046      2.00000
    247      -3.1896      2.00000
    248      -3.1834      2.00000
    249      -3.1473      2.00000
    250      -3.1328      2.00000
    251      -3.1299      2.00000
    252      -3.1081      2.00000
    253      -3.0810      2.00000
    254      -3.0742      2.00000
    255      -3.0467      2.00000
    256      -3.0409      2.00000
    257      -3.0078      2.00001
    258      -2.9799      2.00002
    259      -2.9634      2.00003
    260      -2.9498      2.00005
    261      -2.9024      2.00019
    262      -2.8745      2.00041
    263      -2.8569      2.00064
    264      -2.8487      2.00079
    265      -2.8180      2.00166
    266      -2.7958      2.00274
    267      -2.7754      2.00422
    268      -2.7311      2.00995
    269      -2.7162      2.01291
    270      -2.6885      2.02014
    271      -2.6126      2.05108
    272      -2.6027      2.05558
    273      -2.5960      2.05850
    274      -2.5442      2.07078
    275      -2.5088      2.05555
    276      -2.4913      2.03544
    277      -2.4504      1.94333
    278      -2.4392      1.90511
    279      -2.4266      1.85464
    280      -2.4176      1.81344
    281       3.1852      0.00000
    282       3.3630      0.00000
    283       3.5923      0.00000
    284       3.6077      0.00000
    285       4.0966      0.00000
    286       4.2302      0.00000
    287       4.4198      0.00000
    288       4.6198      0.00000
    289       4.6713      0.00000
    290       4.7133      0.00000
    291       4.8660      0.00000
    292       4.9322      0.00000
    293       5.1053      0.00000
    294       5.1398      0.00000
    295       5.2945      0.00000
    296       5.3432      0.00000
    297       5.4956      0.00000
    298       5.5620      0.00000
    299       5.6362      0.00000
    300       5.6835      0.00000
    301       5.7284      0.00000
    302       5.7414      0.00000
    303       5.7980      0.00000
    304       5.8487      0.00000
    305       5.9096      0.00000
    306       5.9499      0.00000
    307       6.0042      0.00000
    308       6.0703      0.00000
    309       6.1339      0.00000
    310       6.1828      0.00000
    311       6.2462      0.00000
    312       6.2706      0.00000
    313       6.3110      0.00000
    314       6.4200      0.00000
    315       6.4498      0.00000
    316       6.4811      0.00000
    317       6.5004      0.00000
    318       6.5144      0.00000
    319       6.5520      0.00000
    320       6.5700      0.00000
    321       6.6228      0.00000
    322       6.6765      0.00000
    323       6.6913      0.00000
    324       6.7227      0.00000
    325       6.7474      0.00000
    326       6.7840      0.00000
    327       6.8501      0.00000
    328       6.8732      0.00000
    329       6.8873      0.00000
    330       6.9172      0.00000
    331       6.9436      0.00000
    332       6.9778      0.00000
    333       7.0088      0.00000
    334       7.0182      0.00000
    335       7.0546      0.00000
    336       7.0942      0.00000
    337       7.1159      0.00000
    338       7.1322      0.00000
    339       7.1573      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.1652      2.00000
      2     -21.6744      2.00000
      3     -21.5432      2.00000
      4     -21.5107      2.00000
      5     -21.4625      2.00000
      6     -21.4253      2.00000
      7     -21.4078      2.00000
      8     -21.3816      2.00000
      9     -21.3690      2.00000
     10     -21.3387      2.00000
     11     -21.2860      2.00000
     12     -21.2322      2.00000
     13     -21.1640      2.00000
     14     -21.1010      2.00000
     15     -21.0853      2.00000
     16     -21.0531      2.00000
     17     -20.9645      2.00000
     18     -20.9236      2.00000
     19     -20.8956      2.00000
     20     -20.7915      2.00000
     21     -20.7694      2.00000
     22     -20.7546      2.00000
     23     -20.6579      2.00000
     24     -20.5687      2.00000
     25     -20.5406      2.00000
     26     -20.5195      2.00000
     27     -20.4390      2.00000
     28     -20.4024      2.00000
     29     -20.3317      2.00000
     30     -20.3082      2.00000
     31     -20.2744      2.00000
     32     -20.2255      2.00000
     33     -20.2163      2.00000
     34     -20.1529      2.00000
     35     -20.1382      2.00000
     36     -20.0737      2.00000
     37     -20.0399      2.00000
     38     -20.0161      2.00000
     39     -20.0034      2.00000
     40     -19.9979      2.00000
     41     -19.9913      2.00000
     42     -19.9784      2.00000
     43     -19.9441      2.00000
     44     -19.9114      2.00000
     45     -19.8613      2.00000
     46     -19.8413      2.00000
     47     -19.8303      2.00000
     48     -19.7965      2.00000
     49     -19.7808      2.00000
     50     -19.7705      2.00000
     51     -19.7480      2.00000
     52     -19.7181      2.00000
     53     -19.7090      2.00000
     54     -19.7045      2.00000
     55     -19.6798      2.00000
     56     -19.6796      2.00000
     57     -19.6703      2.00000
     58     -19.6660      2.00000
     59     -19.6467      2.00000
     60     -19.6446      2.00000
     61     -19.6380      2.00000
     62     -19.6254      2.00000
     63     -19.6182      2.00000
     64     -19.6099      2.00000
     65     -19.5972      2.00000
     66     -19.5941      2.00000
     67     -19.5910      2.00000
     68     -19.5870      2.00000
     69     -19.5787      2.00000
     70     -19.4014      2.00000
     71     -11.1618      2.00000
     72     -11.0144      2.00000
     73     -10.9633      2.00000
     74     -10.9288      2.00000
     75     -10.9025      2.00000
     76     -10.7326      2.00000
     77     -10.6936      2.00000
     78     -10.6410      2.00000
     79     -10.5861      2.00000
     80     -10.5491      2.00000
     81     -10.3502      2.00000
     82     -10.2352      2.00000
     83     -10.1919      2.00000
     84     -10.1604      2.00000
     85      -9.8181      2.00000
     86      -9.7937      2.00000
     87      -9.7415      2.00000
     88      -9.5762      2.00000
     89      -9.3690      2.00000
     90      -9.2829      2.00000
     91      -9.2586      2.00000
     92      -9.1208      2.00000
     93      -9.0124      2.00000
     94      -8.9559      2.00000
     95      -8.9136      2.00000
     96      -8.8484      2.00000
     97      -8.7512      2.00000
     98      -8.6567      2.00000
     99      -8.6210      2.00000
    100      -8.6077      2.00000
    101      -8.5624      2.00000
    102      -8.4708      2.00000
    103      -8.4403      2.00000
    104      -8.4132      2.00000
    105      -8.3513      2.00000
    106      -8.3235      2.00000
    107      -8.2906      2.00000
    108      -8.2695      2.00000
    109      -8.2249      2.00000
    110      -8.0996      2.00000
    111      -8.0213      2.00000
    112      -7.9592      2.00000
    113      -7.9001      2.00000
    114      -7.8950      2.00000
    115      -7.7699      2.00000
    116      -7.7553      2.00000
    117      -7.7456      2.00000
    118      -7.7212      2.00000
    119      -7.7137      2.00000
    120      -7.6822      2.00000
    121      -7.6550      2.00000
    122      -7.6351      2.00000
    123      -7.6124      2.00000
    124      -7.5904      2.00000
    125      -7.5490      2.00000
    126      -7.5290      2.00000
    127      -7.5076      2.00000
    128      -7.5024      2.00000
    129      -7.4915      2.00000
    130      -7.4623      2.00000
    131      -7.4586      2.00000
    132      -7.4087      2.00000
    133      -7.3913      2.00000
    134      -7.3530      2.00000
    135      -7.3098      2.00000
    136      -7.2973      2.00000
    137      -7.2686      2.00000
    138      -7.2195      2.00000
    139      -6.9096      2.00000
    140      -6.8571      2.00000
    141      -6.7305      2.00000
    142      -6.3974      2.00000
    143      -5.9337      2.00000
    144      -5.8501      2.00000
    145      -5.6776      2.00000
    146      -5.6250      2.00000
    147      -5.5559      2.00000
    148      -5.5463      2.00000
    149      -5.5347      2.00000
    150      -5.4591      2.00000
    151      -5.4396      2.00000
    152      -5.3733      2.00000
    153      -5.3713      2.00000
    154      -5.3316      2.00000
    155      -5.3114      2.00000
    156      -5.2845      2.00000
    157      -5.2664      2.00000
    158      -5.2338      2.00000
    159      -5.2122      2.00000
    160      -5.1947      2.00000
    161      -5.1718      2.00000
    162      -5.1405      2.00000
    163      -5.1170      2.00000
    164      -5.0967      2.00000
    165      -5.0807      2.00000
    166      -5.0573      2.00000
    167      -5.0436      2.00000
    168      -5.0006      2.00000
    169      -4.9948      2.00000
    170      -4.9680      2.00000
    171      -4.9588      2.00000
    172      -4.9062      2.00000
    173      -4.8937      2.00000
    174      -4.8621      2.00000
    175      -4.8319      2.00000
    176      -4.8143      2.00000
    177      -4.7627      2.00000
    178      -4.7542      2.00000
    179      -4.7432      2.00000
    180      -4.7106      2.00000
    181      -4.6839      2.00000
    182      -4.6756      2.00000
    183      -4.6701      2.00000
    184      -4.6468      2.00000
    185      -4.6328      2.00000
    186      -4.6110      2.00000
    187      -4.5889      2.00000
    188      -4.5788      2.00000
    189      -4.5382      2.00000
    190      -4.5008      2.00000
    191      -4.5004      2.00000
    192      -4.4645      2.00000
    193      -4.4340      2.00000
    194      -4.4058      2.00000
    195      -4.3797      2.00000
    196      -4.3249      2.00000
    197      -4.2991      2.00000
    198      -4.2726      2.00000
    199      -4.2520      2.00000
    200      -4.1923      2.00000
    201      -4.1767      2.00000
    202      -4.1649      2.00000
    203      -4.1314      2.00000
    204      -4.1223      2.00000
    205      -4.1089      2.00000
    206      -4.0811      2.00000
    207      -4.0757      2.00000
    208      -4.0476      2.00000
    209      -4.0433      2.00000
    210      -4.0054      2.00000
    211      -3.9989      2.00000
    212      -3.9815      2.00000
    213      -3.9423      2.00000
    214      -3.9206      2.00000
    215      -3.8878      2.00000
    216      -3.8733      2.00000
    217      -3.8635      2.00000
    218      -3.8525      2.00000
    219      -3.8152      2.00000
    220      -3.8063      2.00000
    221      -3.7771      2.00000
    222      -3.7580      2.00000
    223      -3.7423      2.00000
    224      -3.7335      2.00000
    225      -3.7296      2.00000
    226      -3.6877      2.00000
    227      -3.6812      2.00000
    228      -3.6660      2.00000
    229      -3.6546      2.00000
    230      -3.6404      2.00000
    231      -3.6168      2.00000
    232      -3.5778      2.00000
    233      -3.5493      2.00000
    234      -3.5143      2.00000
    235      -3.4777      2.00000
    236      -3.4518      2.00000
    237      -3.4396      2.00000
    238      -3.4163      2.00000
    239      -3.3615      2.00000
    240      -3.3522      2.00000
    241      -3.3315      2.00000
    242      -3.3002      2.00000
    243      -3.2730      2.00000
    244      -3.2675      2.00000
    245      -3.2522      2.00000
    246      -3.1805      2.00000
    247      -3.1653      2.00000
    248      -3.1484      2.00000
    249      -3.1338      2.00000
    250      -3.1219      2.00000
    251      -3.0914      2.00000
    252      -3.0549      2.00000
    253      -3.0402      2.00000
    254      -3.0185      2.00001
    255      -2.9908      2.00001
    256      -2.9872      2.00001
    257      -2.9715      2.00002
    258      -2.9545      2.00004
    259      -2.9348      2.00008
    260      -2.9320      2.00008
    261      -2.8999      2.00021
    262      -2.8902      2.00027
    263      -2.8644      2.00053
    264      -2.8490      2.00079
    265      -2.8257      2.00138
    266      -2.8155      2.00175
    267      -2.7759      2.00418
    268      -2.7354      2.00920
    269      -2.7146      2.01327
    270      -2.6957      2.01805
    271      -2.6273      2.04430
    272      -2.5757      2.06613
    273      -2.5677      2.06836
    274      -2.5414      2.07054
    275      -2.5324      2.06877
    276      -2.5287      2.06757
    277      -2.4933      2.03823
    278      -2.4843      2.02444
    279      -2.4608      1.97345
    280      -2.4335      1.88306
    281       3.3915      0.00000
    282       3.6142      0.00000
    283       3.9080      0.00000
    284       3.9864      0.00000
    285       4.0173      0.00000
    286       4.0488      0.00000
    287       4.1481      0.00000
    288       4.2524      0.00000
    289       4.5203      0.00000
    290       4.6065      0.00000
    291       4.7213      0.00000
    292       4.7637      0.00000
    293       4.9269      0.00000
    294       5.0349      0.00000
    295       5.2238      0.00000
    296       5.2849      0.00000
    297       5.3249      0.00000
    298       5.4146      0.00000
    299       5.4481      0.00000
    300       5.5455      0.00000
    301       5.6332      0.00000
    302       5.7184      0.00000
    303       5.8741      0.00000
    304       5.9907      0.00000
    305       6.0682      0.00000
    306       6.1351      0.00000
    307       6.1647      0.00000
    308       6.2251      0.00000
    309       6.2786      0.00000
    310       6.3123      0.00000
    311       6.3510      0.00000
    312       6.4154      0.00000
    313       6.4439      0.00000
    314       6.4739      0.00000
    315       6.5031      0.00000
    316       6.5510      0.00000
    317       6.5786      0.00000
    318       6.6192      0.00000
    319       6.6528      0.00000
    320       6.6690      0.00000
    321       6.6891      0.00000
    322       6.7573      0.00000
    323       6.7723      0.00000
    324       6.8100      0.00000
    325       6.8441      0.00000
    326       6.8777      0.00000
    327       6.8875      0.00000
    328       6.9061      0.00000
    329       6.9334      0.00000
    330       6.9524      0.00000
    331       6.9749      0.00000
    332       7.0016      0.00000
    333       7.0103      0.00000
    334       7.0313      0.00000
    335       7.0424      0.00000
    336       7.0671      0.00000
    337       7.1142      0.00000
    338       7.1232      0.00000
    339       7.1586      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
 19.186  26.772  -0.002   0.000  -0.001  -0.003   0.000  -0.002
 26.772  37.364  -0.002   0.000  -0.001  -0.004   0.000  -0.002
 -0.002  -0.002   4.280  -0.000   0.000   7.981  -0.000   0.000
  0.000   0.000  -0.000   4.279  -0.000  -0.000   7.981  -0.000
 -0.001  -0.001   0.000  -0.000   4.279   0.000  -0.000   7.981
 -0.003  -0.004   7.981  -0.000   0.000  14.895  -0.001   0.000
  0.000   0.000  -0.000   7.981  -0.000  -0.001  14.894  -0.001
 -0.002  -0.002   0.000  -0.000   7.981   0.000  -0.001  14.894
 total augmentation occupancy for first ion, spin component:           1
 13.352  -7.074   0.203   0.026   0.073  -0.083  -0.012  -0.032
 -7.074   3.879  -0.121  -0.018  -0.041   0.048   0.007   0.019
  0.203  -0.121   5.979   0.057  -0.116  -1.969  -0.015   0.044
  0.026  -0.018   0.057   6.437   0.020  -0.015  -2.145  -0.009
  0.073  -0.041  -0.116   0.020   5.969   0.044  -0.009  -1.961
 -0.083   0.048  -1.969  -0.015   0.044   0.668   0.005  -0.017
 -0.012   0.007  -0.015  -2.145  -0.009   0.005   0.735   0.003
 -0.032   0.019   0.044  -0.009  -1.961  -0.017   0.003   0.664


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   483.59719   483.59719   483.59719
  Ewald   57511.49575 57546.42510-68973.25939     6.09372   296.74432  -172.95095
  Hartree 67629.62098 67301.16371-56835.60255    27.61167   289.37294   -60.79274
  E(xc)   -2611.16614 -2609.27102 -2610.83282     0.82595    -0.14186    -0.40662
  Local  ************************117918.81321    -9.51011  -589.11678   191.78696
  n-local  -802.83789  -794.59574  -778.61485    -9.12402    -0.69297    -3.47813
  augment   337.15857   330.99060   328.69780    -0.37929     0.35402     2.96476
  Kinetic 10562.04627 10463.31461 10425.13980    -7.77997     4.27001    44.67846
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -15.5148074    -25.1257757    -42.0616217      7.7379497      0.7896854      1.8017347
  in kB      -11.1744103    -18.0966298    -30.2945312      5.5731936      0.5687643      1.2976844
  external PRESSURE =     -19.8551904 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
 -----------------------------------------------------------------------------------------------
   0.442E+01 0.107E+02 0.733E+02   -.401E+01 -.991E+01 -.733E+02   -.441E+00 -.695E+00 0.103E-01   0.283E-03 -.204E-04 0.248E-03
   0.229E+01 0.769E+01 0.231E+03   -.242E+01 -.746E+01 -.231E+03   0.676E-01 -.276E+00 -.377E+00   0.249E-03 0.504E-05 0.384E-04
   0.391E+02 0.552E+02 -.455E+03   -.389E+02 -.564E+02 0.456E+03   -.392E-01 0.124E+01 -.248E+00   0.810E-04 -.218E-04 0.499E-03
   0.215E+01 -.920E+01 0.508E+03   -.250E+01 0.119E+02 -.509E+03   0.329E+00 -.269E+01 0.137E+01   0.314E-03 -.167E-03 -.166E-03
   0.160E+02 -.137E+01 -.756E+02   -.135E+02 0.213E+01 0.760E+02   -.261E+01 -.453E+00 -.981E+00   -.989E-04 -.863E-04 0.306E-03
   0.818E+01 0.274E+00 0.375E+03   -.797E+01 -.106E+00 -.376E+03   -.198E+00 -.158E+00 0.186E+00   0.719E-04 -.120E-03 0.142E-03
   -.108E+02 0.393E+01 -.217E+03   0.489E+01 -.144E+01 0.219E+03   0.604E+01 -.244E+01 -.159E+01   0.240E-03 0.273E-04 0.277E-03
   0.628E-01 0.425E+00 0.749E+02   -.576E-01 -.492E+00 -.749E+02   -.410E-01 -.748E-01 0.888E-01   0.259E-03 0.463E-05 0.328E-03
   -.292E+00 0.577E+01 0.228E+03   0.276E+00 -.539E+01 -.228E+03   0.508E-01 -.366E+00 -.291E+00   0.227E-03 0.114E-04 -.122E-04
   0.256E+02 -.543E+02 -.446E+03   -.262E+02 0.550E+02 0.448E+03   0.627E+00 -.518E+00 -.159E+01   0.176E-03 0.105E-04 0.527E-03
   0.298E+01 -.144E+02 0.510E+03   -.320E+01 0.170E+02 -.511E+03   0.238E+00 -.259E+01 0.153E+01   0.366E-03 0.238E-04 -.168E-03
   0.113E+02 0.254E+01 -.102E+03   -.107E+02 -.281E+01 0.101E+03   -.267E+00 0.165E+00 0.734E+00   -.988E-04 0.116E-03 0.354E-03
   0.665E+01 -.220E+01 0.374E+03   -.656E+01 0.218E+01 -.374E+03   -.905E-01 -.257E-01 0.253E+00   0.173E-03 0.142E-03 0.115E-03
   0.228E+01 0.123E+02 -.272E+03   -.131E+01 -.124E+02 0.273E+03   -.874E+00 0.105E-01 -.875E+00   0.281E-03 0.230E-04 0.266E-03
   -.360E+01 -.186E+01 0.809E+02   0.372E+01 0.136E+01 -.813E+02   -.553E-01 0.415E+00 0.239E+00   -.289E-03 -.375E-04 0.280E-03
   -.643E+01 0.634E+01 0.227E+03   0.643E+01 -.602E+01 -.227E+03   0.707E-01 -.323E+00 0.168E+00   -.255E-03 0.602E-04 0.320E-03
   -.445E+02 0.916E+02 -.485E+03   0.414E+02 -.876E+02 0.482E+03   0.292E+01 -.393E+01 0.219E+01   -.967E-04 -.307E-04 0.386E-03
   -.575E+01 -.439E+01 0.511E+03   0.531E+01 0.721E+01 -.513E+03   0.453E+00 -.279E+01 0.152E+01   -.311E-03 -.155E-03 0.762E-04
   0.156E+01 -.162E+02 -.660E+02   -.216E+01 0.174E+02 0.656E+02   0.371E+00 -.349E+00 0.157E+00   0.317E-05 -.123E-03 0.208E-03
   -.124E+01 0.623E+00 0.381E+03   0.129E+01 -.681E+00 -.380E+03   -.124E-01 0.551E-01 -.448E+00   -.693E-04 -.158E-03 -.103E-03
   -.735E+01 -.218E+02 -.225E+03   0.101E+02 0.218E+02 0.224E+03   -.270E+01 0.430E-01 0.146E+01   -.140E-03 -.669E-04 0.351E-03
   -.301E+01 -.827E+01 0.748E+02   0.283E+01 0.731E+01 -.745E+02   0.117E+00 0.886E+00 -.239E+00   -.358E-03 0.134E-03 0.380E-03
   -.324E-01 0.455E+01 0.233E+03   0.307E+00 -.434E+01 -.233E+03   -.287E+00 -.182E+00 0.182E+00   -.149E-03 -.455E-04 0.282E-03
   -.220E+02 -.792E+02 -.456E+03   0.189E+02 0.807E+02 0.462E+03   0.326E+01 -.132E+01 -.528E+01   -.949E-04 0.144E-04 0.370E-03
   -.651E+01 -.670E+01 0.512E+03   0.592E+01 0.949E+01 -.514E+03   0.587E+00 -.278E+01 0.153E+01   -.355E-03 0.305E-03 -.199E-04
   -.440E+01 0.244E+01 -.104E+03   0.329E+01 -.396E+01 0.102E+03   0.147E+01 0.844E+00 0.248E+01   0.451E-04 0.970E-04 0.235E-03
   -.263E+01 -.647E+01 0.385E+03   0.243E+01 0.607E+01 -.385E+03   0.212E+00 0.385E+00 -.208E+00   -.176E-03 0.231E-03 -.152E-03
   -.265E+02 0.214E+02 -.282E+03   0.232E+02 -.212E+02 0.280E+03   0.326E+01 -.303E+00 0.124E+01   -.236E-03 0.991E-04 0.361E-03
   -.325E+02 0.235E+02 -.542E+03   0.361E+02 -.233E+02 0.540E+03   -.365E+01 -.550E-01 0.258E+01   -.124E-03 -.900E-04 0.521E-03
   -.247E+01 0.645E+02 -.566E+03   -.877E-01 -.636E+02 0.563E+03   0.261E+01 -.118E+01 0.272E+01   0.180E-03 -.956E-04 0.420E-03
   0.318E+02 -.189E+02 -.554E+03   -.272E+02 0.187E+02 0.558E+03   -.450E+01 0.738E-01 -.340E+01   0.259E-03 -.848E-04 0.457E-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   0.295E-03 0.139E-03 -.843E-03
   0.516E+02 -.263E+02 -.115E+03   -.619E+02 0.384E+02 0.128E+03   0.102E+02 -.122E+02 -.128E+02   -.366E-04 0.279E-04 0.566E-03
   0.108E+03 0.537E+01 0.458E+03   -.132E+03 -.709E+01 -.457E+03   0.240E+02 0.177E+01 -.457E+00   0.538E-03 -.845E-04 0.100E-04
   0.775E+02 0.989E+02 -.346E+03   -.845E+02 -.109E+03 0.327E+03   0.694E+01 0.104E+02 0.187E+02   0.234E-03 -.852E-04 0.625E-03
   -.383E+02 0.794E+02 0.863E+03   0.318E+02 -.108E+03 -.848E+03   0.656E+01 0.291E+02 -.147E+02   0.315E-03 -.184E-03 -.300E-03
   -.630E+02 -.286E+02 0.694E+02   0.814E+02 0.381E+02 -.784E+02   -.185E+02 -.957E+01 0.897E+01   0.286E-03 -.141E-03 0.366E-03
   -.857E+02 0.661E+01 0.448E+03   0.107E+03 -.919E+01 -.447E+03   -.212E+02 0.246E+01 -.272E+00   -.340E-04 -.279E-03 0.135E-03
   0.102E+02 -.240E+02 -.633E+03   0.224E+00 0.112E+02 0.651E+03   -.105E+02 0.128E+02 -.184E+02   0.145E-03 0.270E-04 0.727E-03
   0.169E+02 0.974E+02 0.708E+03   -.205E+02 -.120E+03 -.713E+03   0.372E+01 0.230E+02 0.414E+01   -.265E-03 -.193E-03 0.261E-03
   0.619E+02 -.501E+01 -.948E+02   -.762E+02 0.149E+01 0.789E+02   0.137E+02 0.287E+01 0.172E+02   0.355E-03 -.167E-03 0.213E-03
   0.166E+02 -.937E+02 0.641E+03   -.184E+02 0.115E+03 -.636E+03   0.169E+01 -.212E+02 -.466E+01   0.498E-03 -.180E-03 0.144E-04
   0.464E+02 -.759E+02 -.324E+03   -.521E+02 0.914E+02 0.340E+03   0.569E+01 -.155E+02 -.164E+02   0.401E-04 -.153E-03 0.451E-03
   -.216E+02 0.971E+02 0.159E+03   0.284E+02 -.119E+03 -.150E+03   -.679E+01 0.217E+02 -.903E+01   0.660E-03 0.725E-04 0.532E-04
   0.776E+02 0.902E+02 -.858E+03   -.809E+02 -.738E+02 0.888E+03   0.334E+01 -.164E+02 -.305E+02   -.204E-03 0.118E-03 0.687E-03
   -.256E+02 -.455E+02 0.303E+03   0.321E+02 0.587E+02 -.314E+03   -.652E+01 -.131E+02 0.106E+02   0.264E-03 -.695E-04 0.375E-03
   -.659E+02 0.122E+03 -.927E+03   0.698E+02 -.130E+03 0.949E+03   -.392E+01 0.729E+01 -.223E+02   -.165E-03 0.218E-04 0.673E-03
   0.893E+02 -.472E+02 0.892E+03   -.115E+03 0.427E+02 -.912E+03   0.262E+02 0.448E+01 0.202E+02   0.427E-03 -.205E-03 -.196E-03
   0.727E+02 -.442E+02 -.682E+02   -.883E+02 0.534E+02 0.774E+02   0.154E+02 -.904E+01 -.949E+01   0.177E-04 -.154E-03 0.640E-03
   0.103E+03 -.281E+00 0.456E+03   -.127E+03 -.119E+01 -.455E+03   0.240E+02 0.155E+01 -.639E+00   0.598E-03 0.236E-03 -.292E-04
   -.783E+02 -.238E+00 -.424E+03   0.970E+02 -.140E+02 0.411E+03   -.188E+02 0.141E+02 0.131E+02   0.281E-03 0.127E-03 0.588E-03
   -.464E+02 0.852E+02 0.861E+03   0.405E+02 -.114E+03 -.845E+03   0.584E+01 0.288E+02 -.161E+02   0.311E-03 0.147E-03 -.338E-03
   -.508E+02 -.413E+02 0.604E+02   0.654E+02 0.519E+02 -.714E+02   -.146E+02 -.105E+02 0.110E+02   0.337E-03 0.210E-03 0.459E-03
   -.892E+02 0.379E+01 0.447E+03   0.111E+03 -.551E+01 -.447E+03   -.219E+02 0.165E+01 -.433E+00   0.412E-04 0.105E-03 0.211E-03
   -.697E+02 0.750E+02 -.703E+03   0.901E+02 -.837E+02 0.719E+03   -.204E+02 0.891E+01 -.168E+02   0.284E-03 0.364E-04 0.548E-03
   0.101E+02 0.949E+02 0.694E+03   -.123E+02 -.118E+03 -.696E+03   0.229E+01 0.233E+02 0.223E+01   -.284E-03 0.269E-03 0.193E-03
   0.433E+02 0.255E+02 -.141E+03   -.542E+02 -.297E+02 0.124E+03   0.113E+02 0.444E+01 0.169E+02   0.390E-03 0.177E-03 0.334E-03
   0.182E+02 -.984E+02 0.648E+03   -.199E+02 0.120E+03 -.644E+03   0.157E+01 -.211E+02 -.404E+01   0.641E-03 0.254E-03 0.814E-04
   0.598E+02 0.332E+01 -.402E+03   -.718E+02 -.123E+01 0.419E+03   0.119E+02 -.200E+01 -.171E+02   0.635E-04 0.143E-03 0.521E-03
   -.356E+02 0.772E+02 0.132E+03   0.451E+02 -.963E+02 -.118E+03   -.946E+01 0.191E+02 -.132E+02   0.585E-03 -.855E-04 0.121E-03
   -.410E+02 -.394E+02 0.345E+03   0.518E+02 0.498E+02 -.361E+03   -.108E+02 -.104E+02 0.159E+02   0.419E-03 0.110E-03 0.294E-03
   -.123E+03 -.806E+02 -.910E+03   0.134E+03 0.880E+02 0.932E+03   -.114E+02 -.725E+01 -.219E+02   -.302E-03 -.228E-03 0.709E-03
   0.690E+02 -.474E+02 0.909E+03   -.904E+02 0.408E+02 -.934E+03   0.214E+02 0.662E+01 0.246E+02   -.345E-03 0.956E-04 -.218E-04
   0.534E+02 -.188E+02 -.119E+03   -.665E+02 0.325E+02 0.134E+03   0.132E+02 -.138E+02 -.144E+02   0.445E-04 -.250E-04 0.342E-03
   0.601E+02 0.410E+02 0.545E+03   -.762E+02 -.518E+02 -.557E+03   0.162E+02 0.109E+02 0.119E+02   -.398E-03 -.127E-04 0.134E-03
   -.146E+02 0.113E+03 -.341E+03   0.445E+01 -.128E+03 0.322E+03   0.101E+02 0.150E+02 0.190E+02   -.550E-04 -.154E-03 0.594E-03
   -.573E+02 0.824E+02 0.856E+03   0.540E+02 -.111E+03 -.839E+03   0.332E+01 0.289E+02 -.168E+02   -.268E-03 -.259E-03 -.690E-04
   -.778E+02 -.453E+02 0.116E+03   0.959E+02 0.568E+02 -.129E+03   -.180E+02 -.115E+02 0.135E+02   -.380E-03 -.225E-03 0.454E-03
   -.327E+02 0.437E+02 0.345E+03   0.398E+02 -.562E+02 -.329E+03   -.708E+01 0.124E+02 -.158E+02   -.234E-03 -.360E-03 0.194E-03
   -.660E+02 -.106E+03 -.486E+03   0.749E+02 0.130E+03 0.480E+03   -.895E+01 -.243E+02 0.555E+01   -.324E-03 -.206E-03 0.776E-03
   -.719E-01 0.700E+02 0.696E+03   0.491E+00 -.869E+02 -.700E+03   -.325E+00 0.168E+02 0.342E+01   0.417E-03 -.235E-03 -.287E-03
   0.793E+01 0.618E+02 -.125E+03   -.121E+02 -.775E+02 0.111E+03   0.535E+01 0.154E+02 0.122E+02   -.407E-03 -.164E-03 0.746E-03
   0.556E+01 -.823E+02 0.643E+03   -.837E+01 0.102E+03 -.638E+03   0.274E+01 -.197E+02 -.511E+01   -.583E-03 -.305E-03 -.873E-04
   -.513E+01 -.146E+03 -.322E+03   -.218E+01 0.167E+03 0.336E+03   0.731E+01 -.211E+02 -.139E+02   0.564E-04 -.115E-03 0.493E-03
   -.309E+02 0.590E+02 0.147E+03   0.361E+02 -.741E+02 -.135E+03   -.528E+01 0.152E+02 -.119E+02   -.690E-03 0.465E-04 0.635E-03
   0.183E+02 0.215E+03 -.898E+03   -.249E+02 -.238E+03 0.914E+03   0.642E+01 0.230E+02 -.153E+02   0.152E-03 -.147E-04 0.516E-03
   -.145E+02 -.617E+02 0.290E+03   0.179E+02 0.780E+02 -.299E+03   -.338E+01 -.163E+02 0.894E+01   -.179E-03 -.725E-04 0.185E-03
   0.774E+02 0.125E+03 -.992E+03   -.895E+02 -.129E+03 0.102E+04   0.121E+02 0.355E+01 -.291E+02   0.227E-03 0.142E-04 0.684E-03
   0.711E+02 -.474E+02 0.905E+03   -.933E+02 0.415E+02 -.929E+03   0.221E+02 0.591E+01 0.237E+02   -.271E-03 -.284E-03 0.534E-03
   0.447E+02 -.576E+02 -.112E+03   -.559E+02 0.698E+02 0.127E+03   0.110E+02 -.122E+02 -.154E+02   -.840E-05 -.357E-04 0.467E-03
   0.624E+02 0.447E+02 0.564E+03   -.782E+02 -.567E+02 -.578E+03   0.159E+02 0.121E+02 0.138E+02   -.336E-03 0.215E-03 0.928E-04
   0.892E+00 0.400E+01 -.491E+03   -.846E+00 -.188E+02 0.480E+03   -.957E-01 0.148E+02 0.107E+02   -.273E-03 0.130E-03 0.664E-03
   -.548E+02 0.820E+02 0.857E+03   0.504E+02 -.111E+03 -.840E+03   0.441E+01 0.289E+02 -.168E+02   -.304E-03 0.475E-03 0.479E-04
   -.606E+02 -.365E+02 0.810E+02   0.757E+02 0.485E+02 -.940E+02   -.151E+02 -.119E+02 0.129E+02   -.413E-03 0.366E-03 0.591E-03
   -.508E+02 0.348E+02 0.359E+03   0.614E+02 -.466E+02 -.346E+03   -.106E+02 0.117E+02 -.135E+02   -.287E-03 0.218E-03 0.163E-03
   -.106E+03 0.607E+02 -.646E+03   0.125E+03 -.687E+02 0.654E+03   -.184E+02 0.803E+01 -.770E+01   -.337E-03 0.953E-04 0.582E-03
   0.443E+01 0.491E+02 0.702E+03   -.450E+01 -.641E+02 -.706E+03   0.159E+00 0.151E+02 0.361E+01   0.339E-03 0.118E-03 -.292E-03
   0.468E+02 0.630E+02 -.181E+03   -.607E+02 -.763E+02 0.165E+03   0.130E+02 0.136E+02 0.175E+02   -.441E-03 0.243E-03 0.692E-03
   0.122E+01 -.921E+02 0.655E+03   -.340E+01 0.113E+03 -.651E+03   0.209E+01 -.205E+02 -.416E+01   -.674E-03 0.325E-03 -.114E-03
   0.265E+02 0.160E+02 -.389E+03   -.369E+02 -.959E+01 0.401E+03   0.103E+02 -.641E+01 -.122E+02   0.894E-05 0.155E-03 0.542E-03
   -.360E+02 0.229E+02 0.127E+03   0.457E+02 -.303E+02 -.113E+03   -.969E+01 0.739E+01 -.145E+02   -.622E-03 -.343E-04 0.650E-03
   0.672E+02 -.113E+03 -.646E+03   -.860E+02 0.114E+03 0.626E+03   0.188E+02 -.959E+00 0.196E+02   0.246E-03 0.111E-04 0.737E-03
   -.234E+02 -.526E+02 0.302E+03   0.290E+02 0.657E+02 -.313E+03   -.569E+01 -.131E+02 0.113E+02   -.325E-03 0.220E-03 0.196E-03
   0.376E+02 -.134E+03 -.840E+03   -.892E+01 0.118E+03 0.837E+03   -.287E+02 0.164E+02 0.224E+01   0.213E-03 -.372E-04 0.678E-03
   0.708E+02 0.948E+02 -.914E+03   -.799E+02 -.977E+02 0.927E+03   0.923E+01 0.294E+01 -.127E+02   0.337E-03 -.708E-04 0.680E-03
   0.619E+01 -.133E+02 -.500E+03   -.266E+02 0.387E+02 0.493E+03   0.205E+02 -.255E+02 0.766E+01   0.425E-03 -.191E-03 0.648E-03
   -.855E+02 -.171E+03 -.943E+03   0.114E+03 0.165E+03 0.969E+03   -.286E+02 0.600E+01 -.261E+02   -.194E-03 -.323E-04 0.172E-03
   -.109E+03 0.636E+01 -.922E+03   0.131E+03 0.247E+02 0.932E+03   -.223E+02 -.310E+02 -.105E+02   -.281E-03 -.892E-04 0.938E-03
   0.826E+02 -.148E+03 -.686E+03   -.950E+02 0.171E+03 0.659E+03   0.123E+02 -.225E+02 0.269E+02   -.115E-04 -.962E-04 0.790E-03
   -.108E+03 0.102E+03 -.914E+03   0.102E+03 -.137E+03 0.930E+03   0.541E+01 0.348E+02 -.155E+02   0.163E-03 -.252E-03 -.592E-04
   0.152E+03 -.133E+03 -.859E+03   -.183E+03 0.151E+03 0.842E+03   0.309E+02 -.180E+02 0.166E+02   -.725E-04 -.393E-03 -.168E-03
   -.122E+02 -.495E+02 0.133E+03   0.143E+02 0.564E+02 -.133E+03   -.212E+01 -.687E+01 -.536E+00   0.861E-04 0.104E-03 -.845E-04
   -.437E+02 -.177E+02 0.210E+03   0.476E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.707E+01   -.255E-04 -.820E-04 -.568E-05
   -.198E+02 -.467E+02 0.140E+03   0.228E+02 0.532E+02 -.140E+03   -.307E+01 -.656E+01 0.127E+00   0.506E-04 -.130E-04 -.352E-04
   -.432E+02 -.137E+02 0.210E+03   0.469E+02 0.156E+02 -.218E+03   -.373E+01 -.196E+01 0.720E+01   0.429E-06 0.507E-04 -.509E-04
   -.144E+02 -.492E+02 0.135E+03   0.166E+02 0.559E+02 -.134E+03   -.229E+01 -.675E+01 -.479E+00   -.851E-04 -.996E-04 -.235E-04
   -.409E+02 -.152E+02 0.212E+03   0.441E+02 0.173E+02 -.219E+03   -.327E+01 -.211E+01 0.738E+01   -.198E-05 -.719E-04 -.607E-04
   -.169E+02 -.485E+02 0.136E+03   0.195E+02 0.552E+02 -.135E+03   -.259E+01 -.670E+01 -.330E+00   -.667E-04 -.259E-04 0.494E-04
   -.417E+02 -.148E+02 0.211E+03   0.451E+02 0.168E+02 -.219E+03   -.338E+01 -.199E+01 0.736E+01   -.742E-05 0.929E-04 -.470E-04
   -.287E+02 0.415E+02 -.293E+02   0.339E+02 -.448E+02 0.249E+02   -.529E+01 0.340E+01 0.443E+01   0.573E-04 -.422E-04 0.566E-04
   0.459E+02 0.546E+02 -.943E+02   -.518E+02 -.593E+02 0.908E+02   0.579E+01 0.467E+01 0.342E+01   -.292E-04 0.457E-04 0.114E-03
   0.491E+02 -.749E+02 -.145E+03   -.541E+02 0.813E+02 0.144E+03   0.507E+01 -.643E+01 0.613E+00   0.427E-04 -.496E-04 0.300E-04
   -.254E+02 0.748E+02 -.160E+03   0.278E+02 -.826E+02 0.160E+03   -.230E+01 0.779E+01 -.326E+00   -.458E-04 0.446E-04 0.144E-03
   0.263E+02 -.523E+01 -.196E+03   -.306E+02 0.276E+01 0.203E+03   0.426E+01 0.247E+01 -.653E+01   -.190E-05 -.180E-04 0.907E-04
   -.773E+02 -.529E+02 -.157E+03   0.836E+02 0.582E+02 0.158E+03   -.627E+01 -.534E+01 -.795E+00   -.151E-03 -.212E-03 -.402E-04
   -.855E+01 -.921E+01 -.196E+03   0.110E+02 0.869E+01 0.204E+03   -.241E+01 0.463E+00 -.783E+01   -.708E-05 -.744E-04 -.199E-03
   0.440E+02 -.712E+02 -.204E+03   -.464E+02 0.754E+02 0.211E+03   0.244E+01 -.433E+01 -.675E+01   0.660E-04 -.103E-03 -.528E-05
 -----------------------------------------------------------------------------------------------
   -.954E+02 -.811E+02 0.515E+02   -.441E-12 0.426E-13 -.375E-11   0.955E+02 0.811E+02 -.515E+02   0.885E-03 -.138E-02 0.297E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.19571      1.27654      9.04834        -0.029387      0.053029      0.011233
      3.58959      1.21708      7.20073        -0.059874     -0.048436      0.028686
      2.95918      0.87389     14.27663         0.097151      0.030411      0.098469
      0.92656      3.88259      3.51145        -0.025003     -0.001779      0.086423
      0.85831      3.73111     10.84176        -0.141807      0.313070     -0.584832
      3.37277      3.62283      5.36114         0.018860      0.009681      0.078348
      3.32858      3.41992     12.59302         0.144728      0.052189     -0.223846
      1.20356      6.15965      8.95365        -0.035992     -0.141689      0.104213
      3.64701      6.09212      7.18926         0.034990      0.017313      0.115912
      3.08693      5.81913     14.39805         0.065587      0.174141     -0.202389
      1.05408      8.74028      3.43899         0.015851      0.001731      0.096223
      0.80825      8.54511     10.86511         0.314199     -0.100622     -0.002314
      3.45220      8.50379      5.35799        -0.002024     -0.044247      0.098722
      3.31563      8.20175     12.62344         0.096154     -0.150693     -0.116012
      6.03615      1.69686      9.06506         0.063019     -0.079496     -0.219301
      8.42030      0.97298      7.22532         0.069966      0.001895      0.001666
      7.91007      1.19970     14.45894        -0.151424      0.046109      0.062965
      5.76205      3.60490      3.48479         0.010426      0.020653      0.083652
      5.79472      4.14746     10.80471        -0.228392      0.874346     -0.266649
      8.20043      3.39586      5.38124         0.032900     -0.003232      0.099595
      8.11300      3.44755     12.56061         0.063296      0.052417      0.037178
      6.10805      6.62384      9.02796        -0.061027     -0.078947      0.122614
      8.48264      5.90085      7.15209        -0.013076      0.033017      0.092297
      7.91236      6.40400     15.30681         0.194220      0.167845      0.029745
      5.83325      8.48218      3.46283        -0.001469      0.014170      0.090659
      5.69748      9.02149     10.85720         0.365279     -0.677413      0.557854
      8.29882      8.29484      5.30974         0.010493     -0.015975      0.130229
      8.13885      8.34385     12.77392        -0.022701     -0.109048      0.115333
      9.39165      3.78079     15.24411        -0.016780      0.157082     -0.059986
      5.27496      2.17101     15.29485         0.055197     -0.216569     -0.199249
      5.92217      4.82958     16.88271         0.126377     -0.166587      0.047323
      0.64439      0.17696      2.42622        -0.011092     -0.009072     -0.033871
      0.74100      0.30869     10.27768        -0.114726     -0.007867     -0.053681
      2.88448      2.37469      6.29324        -0.005785      0.041748     -0.022847
      2.97349      1.85140     12.96017        -0.077454     -0.166168     -0.010019
      1.45151      2.64674      2.52576         0.005948      0.006890     -0.042920
      1.46876      2.72366      9.72716        -0.029986     -0.088324     -0.030124
      4.02164      4.79926      6.28100         0.008404     -0.111905     -0.062655
      3.45598      4.30985     13.95144        -0.060953     -0.045322     -0.013510
      4.47974      3.03892      4.31776         0.057189     -0.021785     -0.053255
      4.31661      3.68215     11.26569        -0.555141     -0.653672      1.387018
      2.11706      4.27240      4.55941        -0.073470      0.018614     -0.056909
      1.87805      3.96135     12.05086        -0.029457      0.000129      0.006108
      2.55190      0.71329      8.35220         0.034622     -0.001077     -0.024194
      1.47099      0.72094     14.92465        -0.030330      0.027879      0.022189
      0.08341      1.43866      7.87971        -0.020670      0.023092     -0.034744
      8.73056      2.25976     15.41919         0.002988     -0.100265      0.012047
      0.44175      5.09899      2.57529         0.004539     -0.002290     -0.020260
      0.63773      5.16482     10.10864        -0.229910      0.110127     -0.327369
      2.95125      7.26048      6.28911        -0.024866      0.085082     -0.071455
      3.65203      6.71674     13.14675        -0.147950     -0.107086      0.011718
      1.56248      7.45987      2.50371         0.002007     -0.013370     -0.035299
      1.35048      7.61258      9.66019        -0.039697      0.094647      0.053856
      4.05657      9.69745      6.29069         0.016566     -0.063325     -0.045161
      3.63542      9.20475     13.85857         0.010345      0.137937      0.095113
      4.59099      7.91576      4.35308         0.063303      0.008164     -0.046668
      4.23281      8.50859     11.33557         0.383942      0.247506     -0.456768
      2.22236      9.13945      4.50719        -0.070655      0.020847     -0.058943
      1.77036      8.44334     12.18004        -0.197514      0.087776     -0.100420
      2.64685      5.65476      8.40204         0.018967      0.022197     -0.054933
      0.22681      6.28753      7.66557         0.006091      0.044151     -0.053328
      9.01728      5.27068     15.89182         0.005531      0.141115      0.001293
      5.38392      9.65427      2.45359         0.028380     -0.018916     -0.030238
      5.55520      0.81078     10.34841         0.087666     -0.051376      0.252090
      7.91224      1.92803      6.01403        -0.023897      0.064963     -0.030151
      7.61505      1.95590     13.02875        -0.007769     -0.007093      0.017981
      6.28554      2.33641      2.54176        -0.006862     -0.006286     -0.034793
      6.36658      3.19261      9.61539         0.067895     -0.052901      0.192994
      8.51294      4.36385      6.64820        -0.006138     -0.108653     -0.089987
      8.93130      4.18922     13.73123        -0.024090     -0.045116     -0.015501
      9.44878      3.23774      4.36018         0.093883     -0.016773     -0.078467
      9.16950      3.21020     11.41731         1.154057     -0.305045     -1.794157
      6.92645      3.97821      4.56292        -0.071885      0.021703     -0.052718
      6.82757      4.26010     12.05856        -0.002457      0.016262     -0.015913
      7.34095      0.97883      8.43504        -0.098970      0.030297      0.065713
      6.49876      1.01060     15.29177        -0.141245      0.135754      0.003628
      4.89956      1.84076      7.92183         0.038075      0.013948      0.051932
      3.83605      1.44941     15.54095        -0.005634      0.046694     -0.095066
      5.34721      4.79373      2.48188         0.013771      0.009156     -0.048890
      5.67529      5.67096     10.26805        -0.176492      0.032739     -0.322470
      7.99725      6.80777      5.89551        -0.018664      0.075295     -0.070450
      8.03590      6.99905     13.74787        -0.050939      0.023423      0.126549
      6.32564      7.19929      2.52386         0.009296      0.001153     -0.032061
      6.26555      8.12359      9.63228        -0.010427      0.122857     -0.052811
      8.61515      9.23336      6.60173         0.005503     -0.075396     -0.063739
      8.60486      9.53678     13.91983        -0.007294     -0.014221      0.002235
      9.54610      8.16156      4.28925         0.094722     -0.005435     -0.075227
      9.07397      8.10290     11.39116        -0.876930      0.248600      1.924092
      7.02883      8.89158      4.49465        -0.086615      0.052690     -0.078642
      6.70376      8.84832     12.17111        -0.054500      0.040873     -0.048342
      7.51065      6.08997      8.43386         0.004361     -0.015501     -0.032656
      6.48482      5.65645     15.56708         0.029781     -0.002893     -0.044574
      5.01577      6.66898      7.83504        -0.033623      0.015996     -0.084612
      3.91565      5.99910     15.78069        -0.030696      0.093648      0.105054
      5.38398      3.36893     16.36148         0.128489      0.083444      0.158058
      5.28463      2.69444     13.72122         0.060129     -0.077082      0.140557
      8.11143      7.62720     16.39427        -0.013391      0.000245     -0.112932
      1.17413      3.56866     15.75144         0.027059      0.054623     -0.006675
      1.54985      6.32498     14.60418        -0.141273      0.029692     -0.076305
      7.16887      4.40054     17.90302         0.085742      0.029292     -0.098552
      4.91504      5.65248     17.91499         0.055002     -0.058867      0.280914
      0.95210      1.12076      2.52247        -0.001263     -0.004121      0.005264
      1.89314      2.93082      1.70904         0.006424     -0.012091      0.018932
      0.88183      5.99330      2.57623        -0.000975     -0.008125      0.010706
      1.99364      7.70856      1.66965         0.000729     -0.009643      0.034413
      5.71907      0.84666      2.54068         0.000744     -0.013358     -0.012472
      6.66177      2.60193      1.68657         0.001310     -0.006325      0.023716
      5.72170      5.71592      2.54705         0.005129     -0.006712      0.008052
      6.71525      7.45201      1.67072         0.007414     -0.012596      0.030620
      5.97538      2.24466     13.17778        -0.103326      0.069055      0.083652
      0.79468      0.16439     14.49362        -0.063074     -0.041567     -0.024180
      7.49803      8.37785     16.29424         0.087244     -0.037026      0.057822
      1.43029      2.62330     15.77684         0.020294     -0.007820      0.006214
      1.06364      6.01398     15.39033        -0.039912      0.000077      0.008154
      7.88906      5.04896     17.98231         0.051599     -0.066561     -0.014931
      5.22384      5.58234     18.83712         0.024264     -0.052500     -0.132919
      3.60355      6.51373     16.54272         0.018864     -0.083219     -0.133676
 -----------------------------------------------------------------------------------
    total drift:                                0.054133     -0.024107      0.078768


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -846.4654643180 eV

  energy  without entropy=     -846.6148459090  energy(sigma->0) =     -846.51525818
 


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




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



volume of typ            1:     8.0 %

volume of typ            2:     5.1 %

volume of typ            3:     0.1 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.618   0.980   0.516   2.115
    2        0.619   0.978   0.513   2.110
    3        0.631   0.986   0.503   2.119
    4        0.627   0.982   0.504   2.113
    5        0.623   0.995   0.529   2.147
    6        0.619   0.975   0.509   2.103
    7        0.607   0.931   0.475   2.013
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.632   0.996   0.510   2.138
   11        0.627   0.983   0.505   2.115
   12        0.620   0.982   0.516   2.117
   13        0.619   0.974   0.508   2.102
   14        0.628   1.004   0.532   2.164
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.620   0.949   0.474   2.042
   18        0.629   0.982   0.501   2.112
   19        0.623   0.988   0.519   2.130
   20        0.617   0.981   0.520   2.118
   21        0.637   1.033   0.559   2.229
   22        0.619   0.988   0.526   2.133
   23        0.621   0.988   0.524   2.133
   24        0.617   0.929   0.454   1.999
   25        0.629   0.983   0.501   2.112
   26        0.615   0.965   0.501   2.082
   27        0.617   0.981   0.519   2.116
   28        0.598   0.886   0.427   1.911
   29        0.623   0.957   0.475   2.056
   30        0.623   0.964   0.485   2.071
   31        0.616   0.936   0.460   2.012
   32        1.239   2.973   0.009   4.220
   33        1.232   2.999   0.005   4.236
   34        1.234   2.988   0.006   4.228
   35        1.237   2.977   0.006   4.219
   36        1.238   2.972   0.010   4.220
   37        1.234   3.000   0.006   4.239
   38        1.232   2.996   0.005   4.234
   39        1.237   3.001   0.006   4.245
   40        1.235   2.990   0.006   4.230
   41        1.234   2.975   0.005   4.215
   42        1.234   2.991   0.005   4.230
   43        1.238   3.002   0.006   4.246
   44        1.235   2.992   0.006   4.232
   45        1.239   2.971   0.010   4.220
   46        1.230   3.006   0.005   4.241
   47        1.237   2.964   0.006   4.206
   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   2.989   0.006   4.235
   52        1.238   2.972   0.010   4.219
   53        1.233   3.002   0.005   4.241
   54        1.233   2.993   0.005   4.231
   55        1.241   2.988   0.007   4.236
   56        1.235   2.990   0.006   4.231
   57        1.232   3.006   0.005   4.243
   58        1.234   2.992   0.005   4.231
   59        1.234   2.996   0.005   4.235
   60        1.235   2.990   0.006   4.231
   61        1.233   3.001   0.005   4.240
   62        1.241   2.951   0.006   4.198
   63        1.239   2.972   0.009   4.220
   64        1.235   2.992   0.006   4.233
   65        1.233   2.998   0.006   4.237
   66        1.243   2.989   0.007   4.238
   67        1.238   2.973   0.010   4.221
   68        1.236   2.989   0.006   4.231
   69        1.233   3.002   0.005   4.240
   70        1.242   2.996   0.007   4.245
   71        1.230   3.005   0.005   4.240
   72        1.233   3.022   0.006   4.260
   73        1.233   2.995   0.005   4.233
   74        1.238   2.999   0.006   4.243
   75        1.231   3.006   0.005   4.242
   76        1.240   2.948   0.006   4.195
   77        1.231   3.006   0.005   4.241
   78        1.243   2.971   0.007   4.221
   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   2.959   0.004   4.192
   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   2.947   0.005   4.185
   87        1.229   3.008   0.004   4.242
   88        1.238   2.956   0.006   4.200
   89        1.233   2.993   0.005   4.232
   90        1.229   2.981   0.004   4.215
   91        1.231   3.009   0.005   4.245
   92        1.239   2.973   0.006   4.219
   93        1.230   3.008   0.005   4.243
   94        1.240   2.986   0.010   4.236
   95        1.228   3.000   0.004   4.232
   96        1.247   2.973   0.010   4.230
   97        1.245   2.949   0.011   4.204
   98        1.246   2.957   0.011   4.214
   99        1.243   2.964   0.010   4.218
  100        1.245   2.947   0.011   4.204
  101        1.248   2.944   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        0.146   0.006   0.000   0.153
  111        0.148   0.006   0.000   0.154
  112        0.152   0.006   0.000   0.158
  113        0.148   0.006   0.000   0.154
  114        0.150   0.006   0.000   0.157
  115        0.153   0.006   0.000   0.159
  116        0.154   0.006   0.000   0.160
  117        0.151   0.006   0.000   0.157
--------------------------------------------------
tot         108.13  239.28   16.10  363.52
 

 total amount of memory used by VASP MPI-rank0   426142. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12076. 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):     1020.999
                            User time (sec):      832.015
                          System time (sec):      188.984
                         Elapsed time (sec):     1021.582
  
                   Maximum memory used (kb):      944564.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       325938
                          Major page faults:            0
                 Voluntary context switches:        24736