./iterations/neb0_image08_iter37_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)

Status: running
 vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex                        
  
 MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
 com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
 6685
 
 This VASP executable licensed from Materials Design, Inc.
 
 executed on                        Lin64 date 2025.07.01  07:55:13
 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  0.610-  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  0.352  0.538-  39 1.63  43 1.64  35 1.66  41 1.67
   8  0.124  0.632  0.382-  61 1.62  53 1.62  60 1.63  49 1.63
   9  0.374  0.625  0.307-  93 1.62  38 1.62  50 1.63  60 1.63
  10  0.317  0.598  0.614-  39 1.62  51 1.62  99 1.63  94 1.65
  11  0.108  0.897  0.147-  32 1.61  87 1.62  58 1.63  52 1.67
  12  0.083  0.877  0.464-  53 1.62  33 1.62  59 1.63  88 1.63
  13  0.354  0.873  0.229-  58 1.62  56 1.63  54 1.63  50 1.63
  14  0.340  0.841  0.539-  51 1.61  57 1.61  55 1.63  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  68 1.63  74 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  0.813  0.657  0.653-  92 1.64  97 1.64  82 1.67  62 1.68
  25  0.599  0.870  0.148-  63 1.61  56 1.63  89 1.63  83 1.66
  26  0.585  0.926  0.463-  84 1.62  64 1.62  57 1.62  90 1.67
  27  0.852  0.851  0.227-  87 1.62  89 1.62  81 1.63  85 1.63
  28  0.835  0.855  0.545-  90 1.64  82 1.65  88 1.69  86 1.72
  29  0.964  0.388  0.651-  98 1.63  70 1.63  62 1.66  47 1.67
  30  0.542  0.222  0.653-  95 1.62  78 1.63  96 1.65  76 1.68
  31  0.608  0.495  0.721-  95 1.64  92 1.66 101 1.67 100 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 1.66
  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 1.67
  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  0.562-  14 1.61  10 1.62
  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 1.63
  56  0.471  0.812  0.186-  13 1.63  25 1.63
  57  0.434  0.873  0.484-  14 1.61  26 1.62
  58  0.228  0.938  0.192-  13 1.62  11 1.63
  59  0.181  0.866  0.520-  12 1.63  14 1.63
  60  0.272  0.580  0.359-   8 1.63   9 1.63
  61  0.023  0.645  0.327-  23 1.62   8 1.62
  62  0.925  0.541  0.678-  29 1.66  24 1.68
  63  0.553  0.991  0.105- 106 1.00  25 1.61
  64  0.570  0.083  0.442-  26 1.62  15 1.63
  65  0.812  0.198  0.257-  16 1.62  20 1.62
  66  0.782  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  0.916  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  0.103  0.653-  17 1.65  30 1.68
  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 1.65  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  0.884  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 1.67
  91  0.771  0.625  0.360-  22 1.61  23 1.62
  92  0.665  0.581  0.664-  24 1.64  31 1.66
  93  0.515  0.684  0.334-  22 1.62   9 1.62
  94  0.402  0.616  0.674- 117 0.97  10 1.65
  95  0.552  0.346  0.698-  30 1.62  31 1.64
  96  0.543  0.276  0.586- 110 0.98  30 1.65
  97  0.832  0.782  0.700- 112 0.97  24 1.64
  98  0.121  0.366  0.672- 113 0.98  29 1.63
  99  0.159  0.649  0.623- 114 0.98  10 1.63
 100  0.736  0.451  0.764- 115 0.97  31 1.67
 101  0.505  0.581  0.765- 116 0.97  31 1.67
 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 0.98
 111  0.082  0.017  0.619-  45 0.98
 112  0.769  0.860  0.695-  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  0.670  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
     0.304018870  0.089961520  0.609511110
     0.095087420  0.398446480  0.149884770
     0.088083260  0.382900580  0.462775670
     0.346126680  0.371788480  0.228837960
     0.342047480  0.351531690  0.537636710
     0.123513520  0.632127470  0.382182410
     0.374270200  0.625197460  0.306870530
     0.317146020  0.597701550  0.614206000
     0.108174080  0.896961160  0.146791780
     0.082945370  0.876932690  0.463772410
     0.354278110  0.872692210  0.228703300
     0.340314790  0.840740440  0.538954320
     0.619453500  0.174138420  0.386938210
     0.864124340  0.099851340  0.308409650
     0.811693670  0.122977300  0.617086170
     0.591324000  0.369948790  0.148746830
     0.594677060  0.425628210  0.461194030
     0.841559710  0.348496770  0.229695660
     0.832750730  0.353752750  0.536211840
     0.626832200  0.679764250  0.385354210
     0.870521790  0.605568120  0.305283710
     0.812871360  0.657190240  0.653060900
     0.598630590  0.870474400  0.147809220
     0.584697250  0.925820420  0.463434500
     0.851657300  0.851248390  0.226644050
     0.835469790  0.855444230  0.545389820
     0.963966430  0.388430700  0.650687090
     0.541828230  0.221722110  0.652600790
     0.607617010  0.495183320  0.720568690
     0.066130040  0.018159820  0.103561910
     0.076044610  0.031678540  0.438698210
     0.296016230  0.243699780  0.268624250
     0.305234770  0.189714720  0.553319960
     0.148959930  0.271619060  0.107811100
     0.150729670  0.279512670  0.415199250
     0.412716250  0.492519190  0.268101670
     0.355080270  0.442285010  0.595843710
     0.459728000  0.311865900  0.184301580
     0.442987220  0.377876510  0.480870870
     0.217261260  0.438449830  0.194616580
     0.192804470  0.406542210  0.514432500
     0.261885800  0.073200270  0.356510000
     0.151375190  0.073893370  0.636928720
     0.008559350  0.147641230  0.336342060
     0.895716720  0.231701010  0.658112650
     0.045334420  0.523278400  0.109925120
     0.065445830  0.530034350  0.431482710
     0.302869110  0.745098970  0.268447790
     0.375180080  0.689206170  0.561589040
     0.160348100  0.765560370  0.106869640
     0.138591090  0.781232660  0.412340780
     0.416300640  0.995190500  0.268515350
     0.372984730  0.944643790  0.591684060
     0.471145720  0.812345780  0.185809180
     0.434386930  0.873184210  0.483853580
     0.228066920  0.937925540  0.192387240
     0.181457870  0.866482570  0.519748340
     0.271629630  0.580313010  0.358637480
     0.023275980  0.645250800  0.327201400
     0.925053280  0.541132840  0.678155580
     0.552519190  0.990758500  0.104730600
     0.570096510  0.083205720  0.441717140
     0.811984560  0.197861670  0.256706140
     0.781715950  0.200539140  0.556127760
     0.645046160  0.239771430  0.108493720
     0.653363360  0.327638500  0.410428400
     0.873631380  0.447835650  0.283775420
     0.916430130  0.429857710  0.586137830
     0.969670490  0.332269280  0.186112200
     0.941009910  0.329442710  0.487342570
     0.710819450  0.408258950  0.194766300
     0.700695610  0.437213660  0.514734320
     0.753356380  0.100451130  0.360046030
     0.666786540  0.103357040  0.652554820
     0.502812360  0.188906410  0.338139770
     0.394005220  0.148600860  0.663220000
     0.548751600  0.491951550  0.105937890
     0.582420420  0.581976160  0.438287040
     0.820709270  0.698640310  0.251647190
     0.825013290  0.718352680  0.586794900
     0.649162050  0.738819110  0.107729870
     0.642995080  0.833674090  0.411149580
     0.884119760  0.947563390  0.281791850
     0.883798960  0.978770750  0.593989410
     0.979658240  0.837571410  0.183084820
     0.931205900  0.831550840  0.486226350
     0.721326350  0.912488240  0.191851980
     0.688158980  0.908140460  0.519565900
     0.770772090  0.624976230  0.359995680
     0.665244910  0.580592470  0.664096080
     0.514737690  0.684396840  0.334435130
     0.402311340  0.615932010  0.674362960
     0.552339670  0.345660140  0.698315100
     0.542630120  0.276002420  0.585775040
     0.831655350  0.782021270  0.699640570
     0.120791850  0.366073640  0.672382190
     0.159273530  0.649181630  0.623426160
     0.735524750  0.451308370  0.764321340
     0.504712130  0.580785490  0.764930520
     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
     0.613268780  0.230451240  0.562498550
     0.081571340  0.016919700  0.618673440
     0.769423920  0.859540790  0.695396990
     0.146892610  0.268697590  0.673422190
     0.109158940  0.617004480  0.656925460
     0.809589020  0.517567450  0.767593150
     0.535640680  0.573017350  0.804108340
     0.369721800  0.669597150  0.706303410

  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
   0.30401887  0.08996152  0.60951111
   0.09508742  0.39844648  0.14988477
   0.08808326  0.38290058  0.46277567
   0.34612668  0.37178848  0.22883796
   0.34204748  0.35153169  0.53763671
   0.12351352  0.63212747  0.38218241
   0.37427020  0.62519746  0.30687053
   0.31714602  0.59770155  0.61420600
   0.10817408  0.89696116  0.14679178
   0.08294537  0.87693269  0.46377241
   0.35427811  0.87269221  0.22870330
   0.34031479  0.84074044  0.53895432
   0.61945350  0.17413842  0.38693821
   0.86412434  0.09985134  0.30840965
   0.81169367  0.12297730  0.61708617
   0.59132400  0.36994879  0.14874683
   0.59467706  0.42562821  0.46119403
   0.84155971  0.34849677  0.22969566
   0.83275073  0.35375275  0.53621184
   0.62683220  0.67976425  0.38535421
   0.87052179  0.60556812  0.30528371
   0.81287136  0.65719024  0.65306090
   0.59863059  0.87047440  0.14780922
   0.58469725  0.92582042  0.46343450
   0.85165730  0.85124839  0.22664405
   0.83546979  0.85544423  0.54538982
   0.96396643  0.38843070  0.65068709
   0.54182823  0.22172211  0.65260079
   0.60761701  0.49518332  0.72056869
   0.06613004  0.01815982  0.10356191
   0.07604461  0.03167854  0.43869821
   0.29601623  0.24369978  0.26862425
   0.30523477  0.18971472  0.55331996
   0.14895993  0.27161906  0.10781110
   0.15072967  0.27951267  0.41519925
   0.41271625  0.49251919  0.26810167
   0.35508027  0.44228501  0.59584371
   0.45972800  0.31186590  0.18430158
   0.44298722  0.37787651  0.48087087
   0.21726126  0.43844983  0.19461658
   0.19280447  0.40654221  0.51443250
   0.26188580  0.07320027  0.35651000
   0.15137519  0.07389337  0.63692872
   0.00855935  0.14764123  0.33634206
   0.89571672  0.23170101  0.65811265
   0.04533442  0.52327840  0.10992512
   0.06544583  0.53003435  0.43148271
   0.30286911  0.74509897  0.26844779
   0.37518008  0.68920617  0.56158904
   0.16034810  0.76556037  0.10686964
   0.13859109  0.78123266  0.41234078
   0.41630064  0.99519050  0.26851535
   0.37298473  0.94464379  0.59168406
   0.47114572  0.81234578  0.18580918
   0.43438693  0.87318421  0.48385358
   0.22806692  0.93792554  0.19238724
   0.18145787  0.86648257  0.51974834
   0.27162963  0.58031301  0.35863748
   0.02327598  0.64525080  0.32720140
   0.92505328  0.54113284  0.67815558
   0.55251919  0.99075850  0.10473060
   0.57009651  0.08320572  0.44171714
   0.81198456  0.19786167  0.25670614
   0.78171595  0.20053914  0.55612776
   0.64504616  0.23977143  0.10849372
   0.65336336  0.32763850  0.41042840
   0.87363138  0.44783565  0.28377542
   0.91643013  0.42985771  0.58613783
   0.96967049  0.33226928  0.18611220
   0.94100991  0.32944271  0.48734257
   0.71081945  0.40825895  0.19476630
   0.70069561  0.43721366  0.51473432
   0.75335638  0.10045113  0.36004603
   0.66678654  0.10335704  0.65255482
   0.50281236  0.18890641  0.33813977
   0.39400522  0.14860086  0.66322000
   0.54875160  0.49195155  0.10593789
   0.58242042  0.58197616  0.43828704
   0.82070927  0.69864031  0.25164719
   0.82501329  0.71835268  0.58679490
   0.64916205  0.73881911  0.10772987
   0.64299508  0.83367409  0.41114958
   0.88411976  0.94756339  0.28179185
   0.88379896  0.97877075  0.59398941
   0.97965824  0.83757141  0.18308482
   0.93120590  0.83155084  0.48622635
   0.72132635  0.91248824  0.19185198
   0.68815898  0.90814046  0.51956590
   0.77077209  0.62497623  0.35999568
   0.66524491  0.58059247  0.66409608
   0.51473769  0.68439684  0.33443513
   0.40231134  0.61593201  0.67436296
   0.55233967  0.34566014  0.69831510
   0.54263012  0.27600242  0.58577504
   0.83165535  0.78202127  0.69964057
   0.12079185  0.36607364  0.67238219
   0.15927353  0.64918163  0.62342616
   0.73552475  0.45130837  0.76432134
   0.50471213  0.58078549  0.76493052
   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
   0.61326878  0.23045124  0.56249855
   0.08157134  0.01691970  0.61867344
   0.76942392  0.85954079  0.69539699
   0.14689261  0.26869759  0.67342219
   0.10915894  0.61700448  0.65692546
   0.80958902  0.51756745  0.76759315
   0.53564068  0.57301735  0.80410834
   0.36972180  0.66959715  0.70630341
 
 position of ions in cartesian coordinates  (Angst):
   1.19570806  1.27653525  9.04833884
   3.58958688  1.21708077  7.20073219
   2.96245716  0.87661384 14.27943124
   0.92656225  3.88259000  3.51145243
   0.85831147  3.73110578 10.84176031
   3.37276913  3.62282592  5.36114250
   3.33302010  3.42543728 12.59558080
   1.20355526  6.15965235  8.95364720
   3.64700860  6.09212411  7.18926458
   3.09037231  5.82419517 14.38942162
   1.05408285  8.74027657  3.43899085
   0.80824623  8.54511275 10.86511161
   3.45219927  8.50379216  5.35798773
   3.31613621  8.19244388 12.62644934
   6.03615313  1.69686049  9.06506456
   8.42030409  0.97298341  7.22532259
   7.90940286  1.19833016 14.45689732
   5.76205028  3.60489939  3.48479313
   5.79472357  4.14745748 10.80470615
   8.20042711  3.39586405  5.38123642
   8.11458959  3.44708000 12.56219940
   6.10805354  6.62384038  9.02795512
   8.48264289  5.90084954  7.15208907
   7.92087865  6.40387200 15.29970179
   5.83324803  8.48218111  3.46282711
   5.69747711  9.02149044 10.85719517
   8.29882126  8.29483671  5.30974428
   8.14108498  8.33572232 12.77721818
   9.39319736  3.78499304 15.24408892
   5.27974766  2.16053119 15.28892248
   5.92081458  4.82522473 16.88125269
   0.64439227  0.17695510  2.42621529
   0.74100301  0.30868583 10.27768128
   2.88447687  2.37468864  6.29324297
   2.97430527  1.84864094 12.96300296
   1.45151323  2.64674304  2.52576395
   1.46875814  2.72366090  9.72715517
   4.02163921  4.79926459  6.28100013
   3.46001578  4.30976667 13.95923577
   4.47973674  3.03892113  4.31775844
   4.31660923  3.68214963 11.26568886
   2.11706324  4.27239545  4.55941496
   1.87874845  3.96147739 12.05195999
   2.55189904  0.71328685  8.35220220
   1.47504829  0.72004064 14.92176223
   0.08340505  1.43866339  7.87971415
   8.72815035  2.25776879 15.41805257
   0.44175310  5.09899218  2.57529054
   0.63772511  5.16482432 10.10863886
   2.95125353  7.26048280  6.28910892
   3.65587476  6.71584547 13.15672832
   1.56248320  7.45986522  2.50370773
   1.35047593  7.61258103  9.66018784
   4.05656665  9.69745469  6.29069169
   3.63448256  9.20491138 13.86178482
   4.59099466  7.91575723  4.35307801
   4.23280525  8.50858636 11.33556684
   2.22235705  9.13944660  4.50718669
   1.76818355  8.44328344 12.17649779
   2.64684604  5.65475567  8.40204412
   0.22680860  6.28753028  7.66556969
   9.01401518  5.27297156 15.88761192
   5.38392379  9.65426787  2.45359498
   5.55520282  0.81078316 10.34840781
   7.91223739  1.92802743  6.01402930
   7.61729037  1.95411755 13.02878320
   6.28553620  2.33640954  2.54175615
   6.36658166  3.19261439  9.61538522
   8.51294373  4.36385388  6.64819973
   8.92998844  4.18867108 13.73184952
   9.44877955  3.23773819  4.36017707
   9.16950169  3.21019519 11.41730578
   6.92645218  3.97820585  4.56292255
   6.82780225  4.26034981 12.05903093
   7.34094564  0.97882796  8.43504318
   6.49738142  1.00714407 15.28784551
   4.89956454  1.84076451  7.92183033
   3.83931295  1.44801433 15.53770593
   5.34721119  4.79373333  2.48187899
   5.67529095  5.67096194 10.26804852
   7.99725375  6.80777475  5.89550984
   8.03919350  6.99985839 13.74724314
   6.32564275  7.19928983  2.52386092
   6.26554982  8.12358711  9.63228079
   8.61514586  9.23336089  6.60172929
   8.61201988  9.53745539 13.91579382
   9.54610338  8.16156384  4.28925258
   9.07396828  8.10289748 11.39115534
   7.02883478  8.89157741  4.49464679
   6.70564131  8.84921125 12.17222364
   7.51064989  6.08996838  8.43386359
   6.48235928  5.65747882 15.55823045
   5.01576877  6.66898182  7.83503921
   3.92025044  6.00183860 15.79875963
   5.38217449  3.36822302 16.35990270
   5.28756153  2.68945590 13.72335019
   8.10391586  7.62026550 16.39095539
   1.17703444  3.56713869 15.75235479
   1.55201224  6.32583354 14.60542858
   7.16718853  4.39769318 17.90627577
   4.91807650  5.65935967 17.92054744
   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
   5.97588724  2.24559063 13.17803603
   0.79485724  0.16487097 14.49408338
   7.49751289  8.37564051 16.29153815
   1.43136860  2.61827530 15.77671957
   1.06367964  6.01228909 15.39023946
   7.88889448  5.04334285 17.98292669
   5.21945419  5.58366442 18.83839287
   3.60268753  6.52476890 16.54705027
 


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


 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) : 0.4236627E+04  (-0.2386260E+05)
 number of electron     560.0000000 magnetization 
 augmentation part      560.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.05283949
  -Hartree energ DENC   =    -76185.85289628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.95000347
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =        -0.00055010
  eigenvalues    EBANDS =     -1929.58274518
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4236.62656780 eV

  energy without entropy =     4236.62711790  energy(sigma->0) =     4236.62675116


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




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



 eigenvalue-minimisations  :  3357
 total energy-change (2. order) :-0.4664644E+04  (-0.4565835E+04)
 number of electron     560.0000000 magnetization 
 augmentation part      560.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.05283949
  -Hartree energ DENC   =    -76185.85289628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.95000347
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.00977002
  eigenvalues    EBANDS =     -6594.23708264
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -428.01744953 eV

  energy without entropy =     -428.02721955  energy(sigma->0) =     -428.02070621


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5148009E+03  (-0.5125892E+03)
 number of electron     560.0000000 magnetization 
 augmentation part      560.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.05283949
  -Hartree energ DENC   =    -76185.85289628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.95000347
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.14199400
  eigenvalues    EBANDS =     -7109.17016828
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -942.81831119 eV

  energy without entropy =     -942.96030519  energy(sigma->0) =     -942.86564253


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.1228280E+02  (-0.1223656E+02)
 number of electron     560.0000000 magnetization 
 augmentation part      560.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.05283949
  -Hartree energ DENC   =    -76185.85289628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.95000347
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.14950473
  eigenvalues    EBANDS =     -7121.46047560
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.10110780 eV

  energy without entropy =     -955.25061252  energy(sigma->0) =     -955.15094271


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




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



 eigenvalue-minimisations  :  3210
 total energy-change (2. order) :-0.4045177E+00  (-0.4039870E+00)
 number of electron     560.0000542 magnetization 
 augmentation part       51.8885092 magnetization 

 Broyden mixing:
  rms(total) = 0.81229E+01    rms(broyden)= 0.81173E+01
  rms(prec ) = 0.84355E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.05283949
  -Hartree energ DENC   =    -76185.85289628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.95000347
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.14808116
  eigenvalues    EBANDS =     -7121.86356974
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.50562549 eV

  energy without entropy =     -955.65370666  energy(sigma->0) =     -955.55498588


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




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



 eigenvalue-minimisations  :  3093
 total energy-change (2. order) : 0.1079807E+03  (-0.4711527E+02)
 number of electron     560.0000452 magnetization 
 augmentation part       42.2489663 magnetization 

 Broyden mixing:
  rms(total) = 0.37632E+01    rms(broyden)= 0.37608E+01
  rms(prec ) = 0.37971E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1325
  1.1325

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.05283949
  -Hartree energ DENC   =    -77512.59229708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.79030836
  PAW double counting   =     45880.73180009   -45484.09856633
  entropy T*S    EENTRO =         0.09150012
  eigenvalues    EBANDS =     -5747.21769013
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.52493449 eV

  energy without entropy =     -847.61643461  energy(sigma->0) =     -847.55543453


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




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



 eigenvalue-minimisations  :  3516
 total energy-change (2. order) : 0.6309420E+00  (-0.1474990E+01)
 number of electron     560.0000449 magnetization 
 augmentation part       41.5629804 magnetization 

 Broyden mixing:
  rms(total) = 0.14808E+01    rms(broyden)= 0.14806E+01
  rms(prec ) = 0.15096E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2867
  1.2508  1.3226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.05283949
  -Hartree energ DENC   =    -77730.91687280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1810.92262640
  PAW double counting   =     65446.63872965   -65049.68397044
  entropy T*S    EENTRO =         0.12267456
  eigenvalues    EBANDS =     -5539.74719038
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.89399253 eV

  energy without entropy =     -847.01666709  energy(sigma->0) =     -846.93488405


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




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



 eigenvalue-minimisations  :  3210
 total energy-change (2. order) : 0.3094187E+00  (-0.1408019E+00)
 number of electron     560.0000455 magnetization 
 augmentation part       41.7569701 magnetization 

 Broyden mixing:
  rms(total) = 0.61057E+00    rms(broyden)= 0.61045E+00
  rms(prec ) = 0.63155E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4775
  1.0727  1.0727  2.2869

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.05283949
  -Hartree energ DENC   =    -77830.89845007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1815.03564408
  PAW double counting   =     75913.23298014   -75516.28458144
  entropy T*S    EENTRO =         0.08292593
  eigenvalues    EBANDS =     -5443.52310295
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.58457383 eV

  energy without entropy =     -846.66749976  energy(sigma->0) =     -846.61221581


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




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



 eigenvalue-minimisations  :  3831
 total energy-change (2. order) : 0.1610627E-01  (-0.8517880E-01)
 number of electron     560.0000451 magnetization 
 augmentation part       41.7319363 magnetization 

 Broyden mixing:
  rms(total) = 0.18260E+00    rms(broyden)= 0.18222E+00
  rms(prec ) = 0.20095E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3455
  2.4640  1.1091  1.1091  0.6998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.05283949
  -Hartree energ DENC   =    -77949.74872812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1819.87964154
  PAW double counting   =     82567.23512897   -82170.75851021
  entropy T*S    EENTRO =         0.06450766
  eigenvalues    EBANDS =     -5329.01051788
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.56846756 eV

  energy without entropy =     -846.63297522  energy(sigma->0) =     -846.58997012


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




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



 eigenvalue-minimisations  :  3471
 total energy-change (2. order) : 0.7149723E-01  (-0.2433937E-01)
 number of electron     560.0000453 magnetization 
 augmentation part       41.6912662 magnetization 

 Broyden mixing:
  rms(total) = 0.13382E+00    rms(broyden)= 0.13364E+00
  rms(prec ) = 0.15273E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2471
  2.5017  1.1392  1.1392  0.7278  0.7278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.05283949
  -Hartree energ DENC   =    -77981.89483924
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.96171113
  PAW double counting   =     83210.61920134   -82814.22845468
  entropy T*S    EENTRO =         0.09584508
  eigenvalues    EBANDS =     -5297.82044444
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.49697034 eV

  energy without entropy =     -846.59281541  energy(sigma->0) =     -846.52891869


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




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



 eigenvalue-minimisations  :  3408
 total energy-change (2. order) : 0.2571877E-01  (-0.1109549E-01)
 number of electron     560.0000451 magnetization 
 augmentation part       41.6781405 magnetization 

 Broyden mixing:
  rms(total) = 0.14367E+00    rms(broyden)= 0.14297E+00
  rms(prec ) = 0.16040E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1257
  2.5531  1.1500  1.1500  0.7268  0.7268  0.4478

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.05283949
  -Hartree energ DENC   =    -77996.92462333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.19719405
  PAW double counting   =     83072.78029836   -82676.36239418
  entropy T*S    EENTRO =         0.12497705
  eigenvalues    EBANDS =     -5283.05671399
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.47125156 eV

  energy without entropy =     -846.59622861  energy(sigma->0) =     -846.51291058


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




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



 eigenvalue-minimisations  :  3840
 total energy-change (2. order) : 0.1451839E-01  (-0.5909250E-02)
 number of electron     560.0000452 magnetization 
 augmentation part       41.6766514 magnetization 

 Broyden mixing:
  rms(total) = 0.98879E-01    rms(broyden)= 0.98122E-01
  rms(prec ) = 0.12301E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0770
  2.5565  1.3469  1.0749  0.8670  0.8670  0.4133  0.4133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.05283949
  -Hartree energ DENC   =    -78000.71266477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.37383194
  PAW double counting   =     83128.66849320   -82732.23721246
  entropy T*S    EENTRO =         0.12759712
  eigenvalues    EBANDS =     -5279.44678869
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.45673318 eV

  energy without entropy =     -846.58433030  energy(sigma->0) =     -846.49926555


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




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



 eigenvalue-minimisations  :  3327
 total energy-change (2. order) : 0.2434232E-02  (-0.1336527E-01)
 number of electron     560.0000454 magnetization 
 augmentation part       41.6765591 magnetization 

 Broyden mixing:
  rms(total) = 0.12490E+00    rms(broyden)= 0.12418E+00
  rms(prec ) = 0.14579E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9797
  2.5580  1.5397  1.0419  0.7213  0.6392  0.6392  0.4941  0.2044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.05283949
  -Hartree energ DENC   =    -78009.96016150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.44731813
  PAW double counting   =     82931.04773559   -82534.58159743
  entropy T*S    EENTRO =         0.12981011
  eigenvalues    EBANDS =     -5270.30741433
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.45429894 eV

  energy without entropy =     -846.58410906  energy(sigma->0) =     -846.49756898


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




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



 eigenvalue-minimisations  :  3624
 total energy-change (2. order) : 0.1469194E-01  (-0.4955019E-02)
 number of electron     560.0000452 magnetization 
 augmentation part       41.6706699 magnetization 

 Broyden mixing:
  rms(total) = 0.52871E-01    rms(broyden)= 0.52065E-01
  rms(prec ) = 0.62472E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0204
  2.5322  2.0959  1.0038  1.0038  0.7167  0.7167  0.5666  0.2740  0.2740

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.05283949
  -Hartree energ DENC   =    -78020.44267614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.55541607
  PAW double counting   =     82765.76046513   -82369.27442928
  entropy T*S    EENTRO =         0.13508600
  eigenvalues    EBANDS =     -5259.94347925
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.43960700 eV

  energy without entropy =     -846.57469300  energy(sigma->0) =     -846.48463567


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) : 0.1407077E-02  (-0.1359334E-02)
 number of electron     560.0000453 magnetization 
 augmentation part       41.6688300 magnetization 

 Broyden mixing:
  rms(total) = 0.53933E-01    rms(broyden)= 0.53857E-01
  rms(prec ) = 0.68525E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0269
  2.5358  2.2587  1.0244  1.0244  0.8948  0.8948  0.5150  0.5150  0.3029  0.3029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.05283949
  -Hartree energ DENC   =    -78034.88004782
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.65750210
  PAW double counting   =     82479.99880733   -82083.46027814
  entropy T*S    EENTRO =         0.13706977
  eigenvalues    EBANDS =     -5245.66126363
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.43819992 eV

  energy without entropy =     -846.57526969  energy(sigma->0) =     -846.48388985


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




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



 eigenvalue-minimisations  :  3831
 total energy-change (2. order) : 0.2946421E-02  (-0.1592298E-02)
 number of electron     560.0000452 magnetization 
 augmentation part       41.6694561 magnetization 

 Broyden mixing:
  rms(total) = 0.38143E-01    rms(broyden)= 0.37827E-01
  rms(prec ) = 0.46440E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0129
  2.5753  2.5753  1.0726  1.0726  0.8327  0.8327  0.7393  0.4492  0.4492  0.2717
  0.2717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.05283949
  -Hartree energ DENC   =    -78044.92010054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.70136068
  PAW double counting   =     82408.21615020   -82011.65425344
  entropy T*S    EENTRO =         0.14208043
  eigenvalues    EBANDS =     -5235.69050132
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.43525350 eV

  energy without entropy =     -846.57733393  energy(sigma->0) =     -846.48261365


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




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



 eigenvalue-minimisations  :  3534
 total energy-change (2. order) :-0.8957679E-05  (-0.1398706E-02)
 number of electron     560.0000453 magnetization 
 augmentation part       41.6727186 magnetization 

 Broyden mixing:
  rms(total) = 0.37317E-01    rms(broyden)= 0.37090E-01
  rms(prec ) = 0.47208E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0297
  2.7691  2.5294  1.1225  1.1225  0.8850  0.8850  0.8166  0.8166  0.4235  0.4235
  0.2816  0.2816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.05283949
  -Hartree energ DENC   =    -78053.56045705
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.73701144
  PAW double counting   =     82322.75955343   -81926.16934353
  entropy T*S    EENTRO =         0.14181117
  eigenvalues    EBANDS =     -5227.11384839
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.43526246 eV

  energy without entropy =     -846.57707363  energy(sigma->0) =     -846.48253285


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




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



 eigenvalue-minimisations  :  3048
 total energy-change (2. order) :-0.5374749E-03  (-0.2751990E-03)
 number of electron     560.0000453 magnetization 
 augmentation part       41.6736521 magnetization 

 Broyden mixing:
  rms(total) = 0.24305E-01    rms(broyden)= 0.24277E-01
  rms(prec ) = 0.30359E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0778
  2.9798  2.5940  1.4811  1.0974  1.0180  1.0180  0.8569  0.7774  0.7774  0.4259
  0.4259  0.2798  0.2798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.05283949
  -Hartree energ DENC   =    -78062.80539143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.76695529
  PAW double counting   =     82336.23105112   -81939.63462835
  entropy T*S    EENTRO =         0.14370263
  eigenvalues    EBANDS =     -5217.90749968
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.43579994 eV

  energy without entropy =     -846.57950256  energy(sigma->0) =     -846.48370081


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




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



 eigenvalue-minimisations  :  3084
 total energy-change (2. order) :-0.2867507E-02  (-0.2308477E-03)
 number of electron     560.0000452 magnetization 
 augmentation part       41.6727139 magnetization 

 Broyden mixing:
  rms(total) = 0.99872E-02    rms(broyden)= 0.98330E-02
  rms(prec ) = 0.12755E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1079
  3.2138  2.5916  1.9462  1.0699  1.0699  1.0109  1.0109  0.8109  0.8109  0.5555
  0.4298  0.4298  0.2799  0.2799

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.05283949
  -Hartree energ DENC   =    -78072.48020718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.79962891
  PAW double counting   =     82353.61138018   -81957.01483396
  entropy T*S    EENTRO =         0.14559717
  eigenvalues    EBANDS =     -5208.27024305
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.43866744 eV

  energy without entropy =     -846.58426461  energy(sigma->0) =     -846.48719983


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




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



 eigenvalue-minimisations  :  3093
 total energy-change (2. order) :-0.2987506E-02  (-0.1704099E-03)
 number of electron     560.0000452 magnetization 
 augmentation part       41.6715299 magnetization 

 Broyden mixing:
  rms(total) = 0.88496E-02    rms(broyden)= 0.87629E-02
  rms(prec ) = 0.10865E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1315
  3.5170  2.5916  2.2235  1.1839  1.1839  1.0290  1.0290  0.7858  0.7858  0.7033
  0.5248  0.4275  0.4275  0.2799  0.2799

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.05283949
  -Hartree energ DENC   =    -78077.99286533
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.81944505
  PAW double counting   =     82378.65267264   -81982.05976376
  entropy T*S    EENTRO =         0.14623802
  eigenvalues    EBANDS =     -5202.77739204
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.44165495 eV

  energy without entropy =     -846.58789296  energy(sigma->0) =     -846.49040095


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




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



 eigenvalue-minimisations  :  3165
 total energy-change (2. order) :-0.2251234E-02  (-0.4149325E-04)
 number of electron     560.0000452 magnetization 
 augmentation part       41.6711591 magnetization 

 Broyden mixing:
  rms(total) = 0.95729E-02    rms(broyden)= 0.95572E-02
  rms(prec ) = 0.11636E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1890
  4.1994  2.6208  2.3842  1.2490  1.2490  1.0409  1.0409  0.9837  0.8024  0.8024
  0.6868  0.5575  0.4234  0.4234  0.2799  0.2799

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.05283949
  -Hartree energ DENC   =    -78081.35106635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.82853713
  PAW double counting   =     82394.52250567   -81997.93073330
  entropy T*S    EENTRO =         0.14622792
  eigenvalues    EBANDS =     -5199.42938772
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.44390618 eV

  energy without entropy =     -846.59013410  energy(sigma->0) =     -846.49264882


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




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



 eigenvalue-minimisations  :  3291
 total energy-change (2. order) :-0.1675359E-02  (-0.4249113E-04)
 number of electron     560.0000452 magnetization 
 augmentation part       41.6709749 magnetization 

 Broyden mixing:
  rms(total) = 0.38380E-02    rms(broyden)= 0.37937E-02
  rms(prec ) = 0.45850E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2472
  4.9872  2.5345  2.5345  1.4900  1.4900  1.0476  1.0476  0.8915  0.8915  0.8023
  0.8023  0.7503  0.5254  0.4239  0.4239  0.2799  0.2799

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.05283949
  -Hartree energ DENC   =    -78084.18175329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.83416683
  PAW double counting   =     82403.18087921   -82006.58915450
  entropy T*S    EENTRO =         0.14608575
  eigenvalues    EBANDS =     -5196.60581602
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.44558154 eV

  energy without entropy =     -846.59166729  energy(sigma->0) =     -846.49427679


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




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



 eigenvalue-minimisations  :  3093
 total energy-change (2. order) :-0.9901440E-03  (-0.1858818E-04)
 number of electron     560.0000452 magnetization 
 augmentation part       41.6713011 magnetization 

 Broyden mixing:
  rms(total) = 0.38966E-02    rms(broyden)= 0.38856E-02
  rms(prec ) = 0.45457E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2732
  5.4773  2.6416  2.4439  1.5775  1.5775  1.0051  1.0051  1.0450  1.0450  0.8050
  0.8050  0.8577  0.6867  0.5377  0.4238  0.4238  0.2799  0.2799

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.05283949
  -Hartree energ DENC   =    -78085.77054891
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.83469748
  PAW double counting   =     82406.43859179   -82009.84652016
  entropy T*S    EENTRO =         0.14616536
  eigenvalues    EBANDS =     -5195.01896773
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.44657169 eV

  energy without entropy =     -846.59273704  energy(sigma->0) =     -846.49529347


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




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



 eigenvalue-minimisations  :  2823
 total energy-change (2. order) :-0.5583944E-03  (-0.8580308E-05)
 number of electron     560.0000452 magnetization 
 augmentation part       41.6711424 magnetization 

 Broyden mixing:
  rms(total) = 0.12293E-02    rms(broyden)= 0.12049E-02
  rms(prec ) = 0.15535E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3250
  6.2551  2.8137  2.5321  1.5966  1.5966  1.1068  1.1068  1.0957  1.0957  0.8038
  0.8038  0.8663  0.8663  0.6934  0.5346  0.4239  0.4239  0.2799  0.2799

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.05283949
  -Hartree energ DENC   =    -78086.54135421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.83425407
  PAW double counting   =     82405.15057267   -82008.55905803
  entropy T*S    EENTRO =         0.14620022
  eigenvalues    EBANDS =     -5194.24775528
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.44713008 eV

  energy without entropy =     -846.59333030  energy(sigma->0) =     -846.49586349


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




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



 eigenvalue-minimisations  :  2409
 total energy-change (2. order) :-0.4104929E-03  (-0.3114363E-05)
 number of electron     560.0000452 magnetization 
 augmentation part       41.6710482 magnetization 

 Broyden mixing:
  rms(total) = 0.11764E-02    rms(broyden)= 0.11658E-02
  rms(prec ) = 0.13839E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3473
  6.6182  2.9134  2.4099  2.1383  1.3867  1.3867  1.0255  1.0255  0.8089  0.8089
  1.0141  1.0141  0.8826  0.8826  0.6876  0.5350  0.4238  0.4238  0.2799  0.2799

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.05283949
  -Hartree energ DENC   =    -78087.14156694
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.83509537
  PAW double counting   =     82406.73620347   -82010.14524514
  entropy T*S    EENTRO =         0.14611190
  eigenvalues    EBANDS =     -5193.64814972
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.44754057 eV

  energy without entropy =     -846.59365247  energy(sigma->0) =     -846.49624454


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




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



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.1449144E-03  (-0.7397145E-06)
 number of electron     560.0000452 magnetization 
 augmentation part       41.6709960 magnetization 

 Broyden mixing:
  rms(total) = 0.96891E-03    rms(broyden)= 0.96823E-03
  rms(prec ) = 0.11293E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3887
  7.2335  3.0992  2.4040  2.0207  1.9122  1.4507  1.0662  1.0662  0.8087  0.8087
  0.9987  0.9987  0.9019  0.9019  0.8345  0.7141  0.5348  0.4239  0.4239  0.2799
  0.2799

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.05283949
  -Hartree energ DENC   =    -78087.30678438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.83550219
  PAW double counting   =     82405.47067383   -82008.87978448
  entropy T*S    EENTRO =         0.14608589
  eigenvalues    EBANDS =     -5193.48338902
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.44768549 eV

  energy without entropy =     -846.59377138  energy(sigma->0) =     -846.49638078


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




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



 eigenvalue-minimisations  :  1977
 total energy-change (2. order) :-0.1021923E-03  (-0.5695867E-06)
 number of electron     560.0000452 magnetization 
 augmentation part       41.6709957 magnetization 

 Broyden mixing:
  rms(total) = 0.39127E-03    rms(broyden)= 0.38861E-03
  rms(prec ) = 0.47243E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4374
  7.7696  3.3617  2.5331  2.5331  1.8241  1.3155  1.1655  1.1655  1.0489  1.0489
  0.9901  0.9901  0.8089  0.8089  0.8141  0.8141  0.6874  0.5351  0.4239  0.4239
  0.2799  0.2799

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.05283949
  -Hartree energ DENC   =    -78087.41278979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.83523674
  PAW double counting   =     82405.19380470   -82008.60295938
  entropy T*S    EENTRO =         0.14601599
  eigenvalues    EBANDS =     -5193.37710641
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.44778768 eV

  energy without entropy =     -846.59380366  energy(sigma->0) =     -846.49645967


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




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



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.3888873E-04  (-0.4835607E-06)
 number of electron     560.0000452 magnetization 
 augmentation part       41.6710516 magnetization 

 Broyden mixing:
  rms(total) = 0.36624E-03    rms(broyden)= 0.36333E-03
  rms(prec ) = 0.43212E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4453
  7.8510  3.7022  2.6336  2.2698  2.2698  1.3638  1.3638  1.0658  1.0658  1.0704
  1.0704  0.8073  0.8073  0.8802  0.8802  0.2799  0.2799  0.4239  0.4239  0.7914
  0.7034  0.7034  0.5348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.05283949
  -Hartree energ DENC   =    -78087.43712717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.83494884
  PAW double counting   =     82404.81765621   -82008.22661711
  entropy T*S    EENTRO =         0.14596054
  eigenvalues    EBANDS =     -5193.35265835
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.44782657 eV

  energy without entropy =     -846.59378711  energy(sigma->0) =     -846.49648008


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




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



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.1293286E-04  (-0.1770969E-06)
 number of electron     560.0000452 magnetization 
 augmentation part       41.6710567 magnetization 

 Broyden mixing:
  rms(total) = 0.28121E-03    rms(broyden)= 0.28030E-03
  rms(prec ) = 0.31146E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4569
  7.9113  3.8186  2.6876  2.4534  2.4534  1.3771  1.3771  1.1362  1.1362  1.0816
  1.0816  0.9177  0.9177  0.8073  0.8073  0.8084  0.7796  0.7796  0.6913  0.2799
  0.2799  0.4239  0.4239  0.5349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.05283949
  -Hartree energ DENC   =    -78087.41822760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.83485987
  PAW double counting   =     82404.86380643   -82008.27272830
  entropy T*S    EENTRO =         0.14593398
  eigenvalues    EBANDS =     -5193.37149437
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.44783950 eV

  energy without entropy =     -846.59377348  energy(sigma->0) =     -846.49648416


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




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



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.5153139E-05  (-0.8309952E-07)
 number of electron     560.0000452 magnetization 
 augmentation part       41.6710567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46079.05283949
  -Hartree energ DENC   =    -78087.40632154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.83494671
  PAW double counting   =     82404.71771692   -82008.12660245
  entropy T*S    EENTRO =         0.14591664
  eigenvalues    EBANDS =     -5193.38351141
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.44784465 eV

  energy without entropy =     -846.59376130  energy(sigma->0) =     -846.49648353


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




 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 -90.0950       2 -90.1097       3 -90.0971       4 -89.9122       5 -89.9729
       6 -90.1010       7 -90.2919       8 -90.0405       9 -90.0637      10 -89.6910
      11 -89.9120      12 -90.2371      13 -90.0991      14 -90.0840      15 -90.2257
      16 -90.0678      17 -90.9819      18 -89.9158      19 -90.1938      20 -90.0673
      21 -90.2682      22 -90.0197      23 -89.9926      24 -90.5438      25 -89.9169
      26 -90.3508      27 -90.0783      28 -91.0912      29 -90.6408      30 -90.4579
      31 -90.2246      32 -75.4657      33 -76.1029      34 -75.9832      35 -76.0039
      36 -76.4595      37 -75.9361      38 -75.9776      39 -75.6920      40 -75.9805
      41 -76.1141      42 -76.0014      43 -75.7297      44 -75.9694      45 -76.2454
      46 -75.9408      47 -76.5140      48 -75.4480      49 -75.9339      50 -75.9385
      51 -76.0048      52 -76.4466      53 -76.0518      54 -75.9955      55 -76.0944
      56 -75.9880      57 -76.0997      58 -75.9976      59 -76.1818      60 -75.9354
      61 -75.9007      62 -76.3889      63 -75.4541      64 -76.2740      65 -75.9426
      66 -76.7296      67 -76.4914      68 -76.2109      69 -75.9403      70 -76.4016
      71 -75.9988      72 -76.1993      73 -75.9927      74 -76.3460      75 -76.0155
      76 -76.5249      77 -76.0657      78 -76.1798      79 -75.4519      80 -75.8931
      81 -75.9227      82 -76.4440      83 -76.4968      84 -76.0007      85 -75.9705
      86 -76.7359      87 -76.0086      88 -76.3441      89 -76.0049      90 -76.2352
      91 -75.9486      92 -75.9214      93 -75.9649      94 -75.7915      95 -76.2348
      96 -76.2618      97 -76.1191      98 -76.1783      99 -75.7455     100 -75.7700
     101 -75.9969     102 -38.9453     103 -40.6898     104 -38.9586     105 -40.6695
     106 -38.9271     107 -40.7152     108 -38.9453     109 -40.7224     110 -40.2364
     111 -40.2433     112 -40.3825     113 -40.0178     114 -39.8868     115 -40.0768
     116 -40.2667     117 -40.0224
 
 
 
 E-fermi :  -2.2970     XC(G=0):  -6.1309     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.2200      2.00000
      2     -21.6868      2.00000
      3     -21.6391      2.00000
      4     -21.5309      2.00000
      5     -21.4982      2.00000
      6     -21.3887      2.00000
      7     -21.3733      2.00000
      8     -21.3382      2.00000
      9     -21.3060      2.00000
     10     -21.2746      2.00000
     11     -21.2650      2.00000
     12     -21.2470      2.00000
     13     -21.1852      2.00000
     14     -21.0993      2.00000
     15     -21.0546      2.00000
     16     -20.9715      2.00000
     17     -20.9211      2.00000
     18     -20.9119      2.00000
     19     -20.8362      2.00000
     20     -20.8161      2.00000
     21     -20.7668      2.00000
     22     -20.7593      2.00000
     23     -20.7401      2.00000
     24     -20.6931      2.00000
     25     -20.5896      2.00000
     26     -20.5239      2.00000
     27     -20.4500      2.00000
     28     -20.4062      2.00000
     29     -20.3502      2.00000
     30     -20.3250      2.00000
     31     -20.3002      2.00000
     32     -20.2718      2.00000
     33     -20.2500      2.00000
     34     -20.1916      2.00000
     35     -20.1782      2.00000
     36     -20.1164      2.00000
     37     -20.1082      2.00000
     38     -20.0844      2.00000
     39     -20.0467      2.00000
     40     -20.0318      2.00000
     41     -20.0004      2.00000
     42     -19.9590      2.00000
     43     -19.9309      2.00000
     44     -19.9007      2.00000
     45     -19.8775      2.00000
     46     -19.8608      2.00000
     47     -19.8300      2.00000
     48     -19.8029      2.00000
     49     -19.7773      2.00000
     50     -19.7445      2.00000
     51     -19.7285      2.00000
     52     -19.7211      2.00000
     53     -19.7018      2.00000
     54     -19.6796      2.00000
     55     -19.6673      2.00000
     56     -19.6614      2.00000
     57     -19.6566      2.00000
     58     -19.6544      2.00000
     59     -19.6302      2.00000
     60     -19.6300      2.00000
     61     -19.6233      2.00000
     62     -19.6125      2.00000
     63     -19.6090      2.00000
     64     -19.5970      2.00000
     65     -19.5829      2.00000
     66     -19.5739      2.00000
     67     -19.5584      2.00000
     68     -19.5437      2.00000
     69     -19.5369      2.00000
     70     -19.4373      2.00000
     71     -11.5341      2.00000
     72     -11.1079      2.00000
     73     -11.0238      2.00000
     74     -10.7619      2.00000
     75     -10.7599      2.00000
     76     -10.7269      2.00000
     77     -10.7048      2.00000
     78     -10.6697      2.00000
     79     -10.6187      2.00000
     80     -10.5128      2.00000
     81     -10.3414      2.00000
     82      -9.9581      2.00000
     83      -9.9424      2.00000
     84      -9.9059      2.00000
     85      -9.7797      2.00000
     86      -9.7741      2.00000
     87      -9.7435      2.00000
     88      -9.7020      2.00000
     89      -9.6803      2.00000
     90      -9.5944      2.00000
     91      -9.5522      2.00000
     92      -9.2646      2.00000
     93      -9.0212      2.00000
     94      -8.8936      2.00000
     95      -8.8722      2.00000
     96      -8.7885      2.00000
     97      -8.7437      2.00000
     98      -8.7220      2.00000
     99      -8.6313      2.00000
    100      -8.6086      2.00000
    101      -8.5585      2.00000
    102      -8.5041      2.00000
    103      -8.4348      2.00000
    104      -8.3224      2.00000
    105      -8.2900      2.00000
    106      -8.2536      2.00000
    107      -8.1890      2.00000
    108      -8.1261      2.00000
    109      -8.0205      2.00000
    110      -8.0108      2.00000
    111      -8.0057      2.00000
    112      -7.9782      2.00000
    113      -7.9039      2.00000
    114      -7.8817      2.00000
    115      -7.8702      2.00000
    116      -7.8292      2.00000
    117      -7.8114      2.00000
    118      -7.7940      2.00000
    119      -7.7551      2.00000
    120      -7.7176      2.00000
    121      -7.6913      2.00000
    122      -7.6564      2.00000
    123      -7.6463      2.00000
    124      -7.6018      2.00000
    125      -7.5725      2.00000
    126      -7.5344      2.00000
    127      -7.5149      2.00000
    128      -7.4706      2.00000
    129      -7.4648      2.00000
    130      -7.4348      2.00000
    131      -7.4234      2.00000
    132      -7.3949      2.00000
    133      -7.3433      2.00000
    134      -7.3306      2.00000
    135      -7.3232      2.00000
    136      -7.2493      2.00000
    137      -7.2073      2.00000
    138      -7.1763      2.00000
    139      -7.0007      2.00000
    140      -6.9199      2.00000
    141      -6.7479      2.00000
    142      -6.3716      2.00000
    143      -6.0653      2.00000
    144      -5.8224      2.00000
    145      -5.7295      2.00000
    146      -5.6742      2.00000
    147      -5.6518      2.00000
    148      -5.5748      2.00000
    149      -5.5097      2.00000
    150      -5.4836      2.00000
    151      -5.4361      2.00000
    152      -5.4088      2.00000
    153      -5.3796      2.00000
    154      -5.3445      2.00000
    155      -5.3259      2.00000
    156      -5.2886      2.00000
    157      -5.2763      2.00000
    158      -5.2658      2.00000
    159      -5.2386      2.00000
    160      -5.2177      2.00000
    161      -5.2123      2.00000
    162      -5.1541      2.00000
    163      -5.1311      2.00000
    164      -5.1240      2.00000
    165      -5.1001      2.00000
    166      -5.0997      2.00000
    167      -5.0492      2.00000
    168      -4.9952      2.00000
    169      -4.9545      2.00000
    170      -4.9308      2.00000
    171      -4.9124      2.00000
    172      -4.9007      2.00000
    173      -4.8834      2.00000
    174      -4.8452      2.00000
    175      -4.8216      2.00000
    176      -4.8171      2.00000
    177      -4.7893      2.00000
    178      -4.7552      2.00000
    179      -4.7058      2.00000
    180      -4.6957      2.00000
    181      -4.6693      2.00000
    182      -4.6485      2.00000
    183      -4.6390      2.00000
    184      -4.6220      2.00000
    185      -4.5802      2.00000
    186      -4.5585      2.00000
    187      -4.5446      2.00000
    188      -4.5395      2.00000
    189      -4.5309      2.00000
    190      -4.5101      2.00000
    191      -4.5095      2.00000
    192      -4.4625      2.00000
    193      -4.4298      2.00000
    194      -4.4088      2.00000
    195      -4.4005      2.00000
    196      -4.3916      2.00000
    197      -4.3468      2.00000
    198      -4.3431      2.00000
    199      -4.3212      2.00000
    200      -4.2792      2.00000
    201      -4.2478      2.00000
    202      -4.2118      2.00000
    203      -4.1885      2.00000
    204      -4.1603      2.00000
    205      -4.1438      2.00000
    206      -4.1229      2.00000
    207      -4.1083      2.00000
    208      -4.0965      2.00000
    209      -4.0732      2.00000
    210      -4.0533      2.00000
    211      -4.0398      2.00000
    212      -4.0268      2.00000
    213      -3.9818      2.00000
    214      -3.9202      2.00000
    215      -3.8957      2.00000
    216      -3.8668      2.00000
    217      -3.8550      2.00000
    218      -3.8024      2.00000
    219      -3.7875      2.00000
    220      -3.7667      2.00000
    221      -3.7552      2.00000
    222      -3.7508      2.00000
    223      -3.7248      2.00000
    224      -3.6871      2.00000
    225      -3.6564      2.00000
    226      -3.6278      2.00000
    227      -3.6178      2.00000
    228      -3.6003      2.00000
    229      -3.5889      2.00000
    230      -3.5700      2.00000
    231      -3.5591      2.00000
    232      -3.5538      2.00000
    233      -3.5387      2.00000
    234      -3.5038      2.00000
    235      -3.4777      2.00000
    236      -3.4367      2.00000
    237      -3.4198      2.00000
    238      -3.4044      2.00000
    239      -3.3902      2.00000
    240      -3.3631      2.00000
    241      -3.3558      2.00000
    242      -3.3242      2.00000
    243      -3.2901      2.00000
    244      -3.2761      2.00000
    245      -3.2501      2.00000
    246      -3.2166      2.00000
    247      -3.1819      2.00000
    248      -3.1741      2.00000
    249      -3.1572      2.00000
    250      -3.1465      2.00000
    251      -3.1184      2.00000
    252      -3.1159      2.00000
    253      -3.0755      2.00000
    254      -3.0554      2.00000
    255      -3.0383      2.00000
    256      -3.0072      2.00001
    257      -2.9915      2.00001
    258      -2.9571      2.00003
    259      -2.9530      2.00004
    260      -2.9416      2.00005
    261      -2.9363      2.00006
    262      -2.8931      2.00021
    263      -2.8778      2.00032
    264      -2.8494      2.00066
    265      -2.8458      2.00073
    266      -2.7816      2.00324
    267      -2.7494      2.00626
    268      -2.7291      2.00920
    269      -2.6949      2.01653
    270      -2.6613      2.02721
    271      -2.6578      2.02853
    272      -2.6001      2.05388
    273      -2.5428      2.07091
    274      -2.5342      2.07044
    275      -2.4948      2.04790
    276      -2.4619      1.99217
    277      -2.4503      1.96195
    278      -2.4421      1.93697
    279      -2.4022      1.76810
    280      -2.3874      1.68576
    281       2.6793     -0.00000
    282       3.1203      0.00000
    283       3.6621      0.00000
    284       4.0542      0.00000
    285       4.3785      0.00000
    286       4.3999      0.00000
    287       4.5073      0.00000
    288       4.5942      0.00000
    289       4.6587      0.00000
    290       4.8291      0.00000
    291       4.9632      0.00000
    292       5.0631      0.00000
    293       5.1119      0.00000
    294       5.2859      0.00000
    295       5.3009      0.00000
    296       5.3752      0.00000
    297       5.3952      0.00000
    298       5.4438      0.00000
    299       5.5290      0.00000
    300       5.5495      0.00000
    301       5.5822      0.00000
    302       5.7057      0.00000
    303       5.7741      0.00000
    304       5.8235      0.00000
    305       5.8661      0.00000
    306       5.9418      0.00000
    307       6.0052      0.00000
    308       6.1070      0.00000
    309       6.1487      0.00000
    310       6.2198      0.00000
    311       6.2430      0.00000
    312       6.2845      0.00000
    313       6.3296      0.00000
    314       6.3776      0.00000
    315       6.4165      0.00000
    316       6.4432      0.00000
    317       6.4738      0.00000
    318       6.4977      0.00000
    319       6.5527      0.00000
    320       6.5589      0.00000
    321       6.5988      0.00000
    322       6.6192      0.00000
    323       6.6403      0.00000
    324       6.7018      0.00000
    325       6.7075      0.00000
    326       6.7544      0.00000
    327       6.7954      0.00000
    328       6.8120      0.00000
    329       6.8656      0.00000
    330       6.8783      0.00000
    331       6.9155      0.00000
    332       6.9337      0.00000
    333       6.9588      0.00000
    334       6.9993      0.00000
    335       7.0247      0.00000
    336       7.0611      0.00000
    337       7.1019      0.00000
    338       7.1156      0.00000
    339       7.1365      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.2015      2.00000
      2     -21.7379      2.00000
      3     -21.5895      2.00000
      4     -21.5283      2.00000
      5     -21.4551      2.00000
      6     -21.4475      2.00000
      7     -21.4104      2.00000
      8     -21.3425      2.00000
      9     -21.2800      2.00000
     10     -21.2488      2.00000
     11     -21.2238      2.00000
     12     -21.1913      2.00000
     13     -21.1557      2.00000
     14     -21.1345      2.00000
     15     -21.1174      2.00000
     16     -21.1053      2.00000
     17     -21.0467      2.00000
     18     -21.0022      2.00000
     19     -20.8070      2.00000
     20     -20.7634      2.00000
     21     -20.7356      2.00000
     22     -20.7301      2.00000
     23     -20.6619      2.00000
     24     -20.6234      2.00000
     25     -20.5103      2.00000
     26     -20.4814      2.00000
     27     -20.4573      2.00000
     28     -20.4287      2.00000
     29     -20.4212      2.00000
     30     -20.3690      2.00000
     31     -20.2768      2.00000
     32     -20.2456      2.00000
     33     -20.1890      2.00000
     34     -20.1669      2.00000
     35     -20.1556      2.00000
     36     -20.1443      2.00000
     37     -20.1395      2.00000
     38     -20.0678      2.00000
     39     -20.0334      2.00000
     40     -20.0204      2.00000
     41     -19.9764      2.00000
     42     -19.9507      2.00000
     43     -19.9207      2.00000
     44     -19.8985      2.00000
     45     -19.8741      2.00000
     46     -19.8600      2.00000
     47     -19.8378      2.00000
     48     -19.7862      2.00000
     49     -19.7811      2.00000
     50     -19.7589      2.00000
     51     -19.7527      2.00000
     52     -19.7190      2.00000
     53     -19.7089      2.00000
     54     -19.6987      2.00000
     55     -19.6781      2.00000
     56     -19.6685      2.00000
     57     -19.6630      2.00000
     58     -19.6554      2.00000
     59     -19.6424      2.00000
     60     -19.6380      2.00000
     61     -19.6321      2.00000
     62     -19.6229      2.00000
     63     -19.6184      2.00000
     64     -19.6076      2.00000
     65     -19.5962      2.00000
     66     -19.5809      2.00000
     67     -19.5615      2.00000
     68     -19.5406      2.00000
     69     -19.5373      2.00000
     70     -19.4352      2.00000
     71     -11.3040      2.00000
     72     -11.2168      2.00000
     73     -11.0148      2.00000
     74     -10.9093      2.00000
     75     -10.8625      2.00000
     76     -10.6923      2.00000
     77     -10.5142      2.00000
     78     -10.4974      2.00000
     79     -10.4623      2.00000
     80     -10.4177      2.00000
     81     -10.3696      2.00000
     82     -10.3442      2.00000
     83     -10.3305      2.00000
     84     -10.1896      2.00000
     85      -9.8503      2.00000
     86      -9.8060      2.00000
     87      -9.7903      2.00000
     88      -9.6746      2.00000
     89      -9.3420      2.00000
     90      -9.1531      2.00000
     91      -9.1214      2.00000
     92      -9.0793      2.00000
     93      -9.0641      2.00000
     94      -9.0498      2.00000
     95      -8.9984      2.00000
     96      -8.9196      2.00000
     97      -8.8880      2.00000
     98      -8.7921      2.00000
     99      -8.7240      2.00000
    100      -8.6874      2.00000
    101      -8.6199      2.00000
    102      -8.5204      2.00000
    103      -8.3761      2.00000
    104      -8.3578      2.00000
    105      -8.2742      2.00000
    106      -8.2072      2.00000
    107      -8.1606      2.00000
    108      -8.0787      2.00000
    109      -8.0486      2.00000
    110      -8.0197      2.00000
    111      -8.0042      2.00000
    112      -7.9955      2.00000
    113      -7.9405      2.00000
    114      -7.8590      2.00000
    115      -7.8368      2.00000
    116      -7.8150      2.00000
    117      -7.8061      2.00000
    118      -7.7689      2.00000
    119      -7.7492      2.00000
    120      -7.7071      2.00000
    121      -7.6748      2.00000
    122      -7.6083      2.00000
    123      -7.5987      2.00000
    124      -7.5788      2.00000
    125      -7.5552      2.00000
    126      -7.5486      2.00000
    127      -7.5034      2.00000
    128      -7.4991      2.00000
    129      -7.4738      2.00000
    130      -7.4471      2.00000
    131      -7.4029      2.00000
    132      -7.4005      2.00000
    133      -7.3605      2.00000
    134      -7.3571      2.00000
    135      -7.3291      2.00000
    136      -7.2998      2.00000
    137      -7.2469      2.00000
    138      -7.2366      2.00000
    139      -6.9862      2.00000
    140      -6.8860      2.00000
    141      -6.7331      2.00000
    142      -6.4165      2.00000
    143      -5.9879      2.00000
    144      -5.8571      2.00000
    145      -5.7029      2.00000
    146      -5.6973      2.00000
    147      -5.6843      2.00000
    148      -5.5891      2.00000
    149      -5.5527      2.00000
    150      -5.4671      2.00000
    151      -5.4488      2.00000
    152      -5.4090      2.00000
    153      -5.3900      2.00000
    154      -5.3560      2.00000
    155      -5.3186      2.00000
    156      -5.2714      2.00000
    157      -5.2288      2.00000
    158      -5.2132      2.00000
    159      -5.2036      2.00000
    160      -5.1772      2.00000
    161      -5.1632      2.00000
    162      -5.1326      2.00000
    163      -5.1110      2.00000
    164      -5.0970      2.00000
    165      -5.0632      2.00000
    166      -5.0629      2.00000
    167      -5.0408      2.00000
    168      -5.0135      2.00000
    169      -4.9728      2.00000
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    171      -4.9489      2.00000
    172      -4.9265      2.00000
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    175      -4.8737      2.00000
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    178      -4.7601      2.00000
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    180      -4.7201      2.00000
    181      -4.6973      2.00000
    182      -4.6637      2.00000
    183      -4.6233      2.00000
    184      -4.6060      2.00000
    185      -4.5885      2.00000
    186      -4.5594      2.00000
    187      -4.5516      2.00000
    188      -4.5276      2.00000
    189      -4.5076      2.00000
    190      -4.4665      2.00000
    191      -4.4621      2.00000
    192      -4.4376      2.00000
    193      -4.4263      2.00000
    194      -4.4103      2.00000
    195      -4.3933      2.00000
    196      -4.3626      2.00000
    197      -4.3239      2.00000
    198      -4.2831      2.00000
    199      -4.2804      2.00000
    200      -4.2652      2.00000
    201      -4.2508      2.00000
    202      -4.2036      2.00000
    203      -4.1835      2.00000
    204      -4.1293      2.00000
    205      -4.1283      2.00000
    206      -4.1025      2.00000
    207      -4.0887      2.00000
    208      -4.0545      2.00000
    209      -4.0404      2.00000
    210      -4.0131      2.00000
    211      -3.9956      2.00000
    212      -3.9695      2.00000
    213      -3.9658      2.00000
    214      -3.9591      2.00000
    215      -3.9478      2.00000
    216      -3.9218      2.00000
    217      -3.8907      2.00000
    218      -3.8387      2.00000
    219      -3.7955      2.00000
    220      -3.7877      2.00000
    221      -3.7687      2.00000
    222      -3.7576      2.00000
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    225      -3.7079      2.00000
    226      -3.6979      2.00000
    227      -3.6696      2.00000
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    229      -3.6151      2.00000
    230      -3.6036      2.00000
    231      -3.5902      2.00000
    232      -3.5639      2.00000
    233      -3.5472      2.00000
    234      -3.5070      2.00000
    235      -3.4922      2.00000
    236      -3.4678      2.00000
    237      -3.4378      2.00000
    238      -3.4215      2.00000
    239      -3.3925      2.00000
    240      -3.3795      2.00000
    241      -3.3408      2.00000
    242      -3.2726      2.00000
    243      -3.2533      2.00000
    244      -3.2373      2.00000
    245      -3.2291      2.00000
    246      -3.1980      2.00000
    247      -3.1740      2.00000
    248      -3.1698      2.00000
    249      -3.1649      2.00000
    250      -3.1446      2.00000
    251      -3.1112      2.00000
    252      -3.0733      2.00000
    253      -3.0632      2.00000
    254      -3.0446      2.00000
    255      -3.0098      2.00001
    256      -3.0039      2.00001
    257      -2.9764      2.00002
    258      -2.9640      2.00003
    259      -2.9416      2.00005
    260      -2.9286      2.00008
    261      -2.9165      2.00011
    262      -2.8932      2.00021
    263      -2.8678      2.00041
    264      -2.8349      2.00095
    265      -2.8099      2.00172
    266      -2.7730      2.00389
    267      -2.7663      2.00447
    268      -2.7211      2.01062
    269      -2.7085      2.01322
    270      -2.6891      2.01811
    271      -2.6059      2.05126
    272      -2.5980      2.05484
    273      -2.5746      2.06440
    274      -2.5395      2.07087
    275      -2.5313      2.06999
    276      -2.4945      2.04757
    277      -2.4816      2.03045
    278      -2.4388      1.92621
    279      -2.4351      1.91329
    280      -2.4088      1.80153
    281       2.9520     -0.00000
    282       3.5335      0.00000
    283       3.6215      0.00000
    284       3.7826      0.00000
    285       4.0570      0.00000
    286       4.2252      0.00000
    287       4.4596      0.00000
    288       4.6654      0.00000
    289       4.7244      0.00000
    290       4.7532      0.00000
    291       4.8185      0.00000
    292       4.8757      0.00000
    293       5.0255      0.00000
    294       5.1241      0.00000
    295       5.1952      0.00000
    296       5.3092      0.00000
    297       5.4619      0.00000
    298       5.5762      0.00000
    299       5.6390      0.00000
    300       5.6498      0.00000
    301       5.7648      0.00000
    302       5.7833      0.00000
    303       5.8295      0.00000
    304       5.8760      0.00000
    305       5.9452      0.00000
    306       5.9769      0.00000
    307       6.0346      0.00000
    308       6.1019      0.00000
    309       6.1682      0.00000
    310       6.2092      0.00000
    311       6.2201      0.00000
    312       6.2431      0.00000
    313       6.2799      0.00000
    314       6.3407      0.00000
    315       6.4121      0.00000
    316       6.4539      0.00000
    317       6.4896      0.00000
    318       6.5393      0.00000
    319       6.5812      0.00000
    320       6.6081      0.00000
    321       6.6524      0.00000
    322       6.6701      0.00000
    323       6.7130      0.00000
    324       6.7351      0.00000
    325       6.7629      0.00000
    326       6.8247      0.00000
    327       6.8310      0.00000
    328       6.8537      0.00000
    329       6.8604      0.00000
    330       6.9015      0.00000
    331       6.9245      0.00000
    332       6.9461      0.00000
    333       6.9675      0.00000
    334       6.9883      0.00000
    335       7.0199      0.00000
    336       7.0307      0.00000
    337       7.0703      0.00000
    338       7.1012      0.00000
    339       7.1379      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.2080      2.00000
      2     -21.6805      2.00000
      3     -21.5827      2.00000
      4     -21.5461      2.00000
      5     -21.4990      2.00000
      6     -21.4596      2.00000
      7     -21.4306      2.00000
      8     -21.3119      2.00000
      9     -21.2514      2.00000
     10     -21.2257      2.00000
     11     -21.2136      2.00000
     12     -21.2079      2.00000
     13     -21.1893      2.00000
     14     -21.1420      2.00000
     15     -21.1202      2.00000
     16     -21.1153      2.00000
     17     -21.1029      2.00000
     18     -20.9164      2.00000
     19     -20.8368      2.00000
     20     -20.7954      2.00000
     21     -20.7663      2.00000
     22     -20.6925      2.00000
     23     -20.6545      2.00000
     24     -20.5583      2.00000
     25     -20.5292      2.00000
     26     -20.4856      2.00000
     27     -20.4633      2.00000
     28     -20.4170      2.00000
     29     -20.3974      2.00000
     30     -20.3933      2.00000
     31     -20.3040      2.00000
     32     -20.2258      2.00000
     33     -20.2061      2.00000
     34     -20.1890      2.00000
     35     -20.1869      2.00000
     36     -20.1795      2.00000
     37     -20.0929      2.00000
     38     -20.0623      2.00000
     39     -20.0337      2.00000
     40     -19.9859      2.00000
     41     -19.9674      2.00000
     42     -19.9445      2.00000
     43     -19.9098      2.00000
     44     -19.8860      2.00000
     45     -19.8796      2.00000
     46     -19.8489      2.00000
     47     -19.8205      2.00000
     48     -19.8005      2.00000
     49     -19.7799      2.00000
     50     -19.7464      2.00000
     51     -19.7339      2.00000
     52     -19.7218      2.00000
     53     -19.7074      2.00000
     54     -19.6977      2.00000
     55     -19.6808      2.00000
     56     -19.6694      2.00000
     57     -19.6608      2.00000
     58     -19.6537      2.00000
     59     -19.6518      2.00000
     60     -19.6397      2.00000
     61     -19.6167      2.00000
     62     -19.6135      2.00000
     63     -19.6065      2.00000
     64     -19.6006      2.00000
     65     -19.5970      2.00000
     66     -19.5960      2.00000
     67     -19.5862      2.00000
     68     -19.5834      2.00000
     69     -19.5640      2.00000
     70     -19.4267      2.00000
     71     -11.3360      2.00000
     72     -11.2647      2.00000
     73     -11.0394      2.00000
     74     -10.9148      2.00000
     75     -10.7226      2.00000
     76     -10.6583      2.00000
     77     -10.5596      2.00000
     78     -10.4607      2.00000
     79     -10.4281      2.00000
     80     -10.3775      2.00000
     81     -10.3574      2.00000
     82     -10.3555      2.00000
     83     -10.3280      2.00000
     84     -10.2853      2.00000
     85      -9.9045      2.00000
     86      -9.8872      2.00000
     87      -9.6997      2.00000
     88      -9.6803      2.00000
     89      -9.2897      2.00000
     90      -9.1456      2.00000
     91      -9.1264      2.00000
     92      -9.0857      2.00000
     93      -9.0530      2.00000
     94      -9.0367      2.00000
     95      -8.9765      2.00000
     96      -8.9649      2.00000
     97      -8.9040      2.00000
     98      -8.7350      2.00000
     99      -8.6682      2.00000
    100      -8.5055      2.00000
    101      -8.4914      2.00000
    102      -8.4547      2.00000
    103      -8.4082      2.00000
    104      -8.3824      2.00000
    105      -8.3604      2.00000
    106      -8.2772      2.00000
    107      -8.2696      2.00000
    108      -8.2471      2.00000
    109      -8.2090      2.00000
    110      -8.1019      2.00000
    111      -8.0002      2.00000
    112      -7.9551      2.00000
    113      -7.9333      2.00000
    114      -7.8728      2.00000
    115      -7.8485      2.00000
    116      -7.8174      2.00000
    117      -7.7818      2.00000
    118      -7.7739      2.00000
    119      -7.7208      2.00000
    120      -7.6723      2.00000
    121      -7.6494      2.00000
    122      -7.6348      2.00000
    123      -7.6000      2.00000
    124      -7.5762      2.00000
    125      -7.5550      2.00000
    126      -7.5506      2.00000
    127      -7.5308      2.00000
    128      -7.5120      2.00000
    129      -7.4730      2.00000
    130      -7.4589      2.00000
    131      -7.4257      2.00000
    132      -7.4003      2.00000
    133      -7.3912      2.00000
    134      -7.3440      2.00000
    135      -7.2912      2.00000
    136      -7.2751      2.00000
    137      -7.2519      2.00000
    138      -7.2057      2.00000
    139      -6.9682      2.00000
    140      -6.9296      2.00000
    141      -6.7523      2.00000
    142      -6.3664      2.00000
    143      -6.0180      2.00000
    144      -5.8357      2.00000
    145      -5.6882      2.00000
    146      -5.6275      2.00000
    147      -5.5143      2.00000
    148      -5.4889      2.00000
    149      -5.4841      2.00000
    150      -5.4607      2.00000
    151      -5.4216      2.00000
    152      -5.4112      2.00000
    153      -5.3877      2.00000
    154      -5.3768      2.00000
    155      -5.3541      2.00000
    156      -5.3244      2.00000
    157      -5.3155      2.00000
    158      -5.2851      2.00000
    159      -5.2315      2.00000
    160      -5.2224      2.00000
    161      -5.1951      2.00000
    162      -5.1463      2.00000
    163      -5.1451      2.00000
    164      -5.0836      2.00000
    165      -5.0440      2.00000
    166      -5.0324      2.00000
    167      -5.0154      2.00000
    168      -4.9999      2.00000
    169      -4.9530      2.00000
    170      -4.9483      2.00000
    171      -4.9310      2.00000
    172      -4.9104      2.00000
    173      -4.8969      2.00000
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    175      -4.8443      2.00000
    176      -4.8015      2.00000
    177      -4.7746      2.00000
    178      -4.7475      2.00000
    179      -4.7408      2.00000
    180      -4.7058      2.00000
    181      -4.6843      2.00000
    182      -4.6689      2.00000
    183      -4.6458      2.00000
    184      -4.6397      2.00000
    185      -4.6063      2.00000
    186      -4.5973      2.00000
    187      -4.5935      2.00000
    188      -4.5652      2.00000
    189      -4.5444      2.00000
    190      -4.5356      2.00000
    191      -4.4917      2.00000
    192      -4.4692      2.00000
    193      -4.4387      2.00000
    194      -4.4121      2.00000
    195      -4.4015      2.00000
    196      -4.3677      2.00000
    197      -4.3359      2.00000
    198      -4.3191      2.00000
    199      -4.2942      2.00000
    200      -4.2378      2.00000
    201      -4.2211      2.00000
    202      -4.1923      2.00000
    203      -4.1555      2.00000
    204      -4.1331      2.00000
    205      -4.1246      2.00000
    206      -4.1004      2.00000
    207      -4.0752      2.00000
    208      -4.0716      2.00000
    209      -4.0441      2.00000
    210      -4.0200      2.00000
    211      -4.0018      2.00000
    212      -3.9773      2.00000
    213      -3.9549      2.00000
    214      -3.9229      2.00000
    215      -3.9185      2.00000
    216      -3.9001      2.00000
    217      -3.8607      2.00000
    218      -3.8487      2.00000
    219      -3.8404      2.00000
    220      -3.8026      2.00000
    221      -3.7886      2.00000
    222      -3.7670      2.00000
    223      -3.7459      2.00000
    224      -3.7364      2.00000
    225      -3.6898      2.00000
    226      -3.6628      2.00000
    227      -3.6582      2.00000
    228      -3.6469      2.00000
    229      -3.6089      2.00000
    230      -3.5745      2.00000
    231      -3.5518      2.00000
    232      -3.5417      2.00000
    233      -3.5183      2.00000
    234      -3.5107      2.00000
    235      -3.4515      2.00000
    236      -3.4403      2.00000
    237      -3.4350      2.00000
    238      -3.4148      2.00000
    239      -3.3623      2.00000
    240      -3.3429      2.00000
    241      -3.3264      2.00000
    242      -3.2781      2.00000
    243      -3.2595      2.00000
    244      -3.2499      2.00000
    245      -3.2170      2.00000
    246      -3.2003      2.00000
    247      -3.1909      2.00000
    248      -3.1825      2.00000
    249      -3.1456      2.00000
    250      -3.1348      2.00000
    251      -3.1291      2.00000
    252      -3.1106      2.00000
    253      -3.0883      2.00000
    254      -3.0790      2.00000
    255      -3.0442      2.00000
    256      -3.0388      2.00000
    257      -3.0073      2.00001
    258      -2.9785      2.00002
    259      -2.9676      2.00002
    260      -2.9519      2.00004
    261      -2.9013      2.00017
    262      -2.8745      2.00034
    263      -2.8566      2.00055
    264      -2.8460      2.00072
    265      -2.8080      2.00180
    266      -2.7892      2.00275
    267      -2.7797      2.00337
    268      -2.7289      2.00922
    269      -2.7242      2.01004
    270      -2.6945      2.01664
    271      -2.6217      2.04393
    272      -2.5974      2.05512
    273      -2.5901      2.05831
    274      -2.5406      2.07090
    275      -2.5053      2.05788
    276      -2.4746      2.01860
    277      -2.4494      1.95945
    278      -2.4333      1.90671
    279      -2.4210      1.85796
    280      -2.4125      1.81954
    281       3.1786      0.00000
    282       3.3611      0.00000
    283       3.5968      0.00000
    284       3.6131      0.00000
    285       4.0991      0.00000
    286       4.2264      0.00000
    287       4.4116      0.00000
    288       4.6259      0.00000
    289       4.6782      0.00000
    290       4.7203      0.00000
    291       4.8639      0.00000
    292       4.9270      0.00000
    293       5.1086      0.00000
    294       5.1366      0.00000
    295       5.2926      0.00000
    296       5.3455      0.00000
    297       5.4971      0.00000
    298       5.5593      0.00000
    299       5.6345      0.00000
    300       5.6655      0.00000
    301       5.7277      0.00000
    302       5.7389      0.00000
    303       5.7899      0.00000
    304       5.8453      0.00000
    305       5.9087      0.00000
    306       5.9474      0.00000
    307       6.0068      0.00000
    308       6.0717      0.00000
    309       6.1379      0.00000
    310       6.1751      0.00000
    311       6.2395      0.00000
    312       6.2669      0.00000
    313       6.3135      0.00000
    314       6.4175      0.00000
    315       6.4526      0.00000
    316       6.4811      0.00000
    317       6.5000      0.00000
    318       6.5146      0.00000
    319       6.5547      0.00000
    320       6.5652      0.00000
    321       6.6045      0.00000
    322       6.6699      0.00000
    323       6.6850      0.00000
    324       6.7186      0.00000
    325       6.7423      0.00000
    326       6.7766      0.00000
    327       6.8444      0.00000
    328       6.8707      0.00000
    329       6.8762      0.00000
    330       6.9145      0.00000
    331       6.9430      0.00000
    332       6.9738      0.00000
    333       7.0020      0.00000
    334       7.0172      0.00000
    335       7.0544      0.00000
    336       7.0890      0.00000
    337       7.1162      0.00000
    338       7.1247      0.00000
    339       7.1633      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.1909      2.00000
      2     -21.6981      2.00000
      3     -21.5609      2.00000
      4     -21.5191      2.00000
      5     -21.4757      2.00000
      6     -21.4245      2.00000
      7     -21.4027      2.00000
      8     -21.3820      2.00000
      9     -21.3663      2.00000
     10     -21.3348      2.00000
     11     -21.2809      2.00000
     12     -21.2314      2.00000
     13     -21.1651      2.00000
     14     -21.0987      2.00000
     15     -21.0760      2.00000
     16     -21.0521      2.00000
     17     -20.9804      2.00000
     18     -20.9309      2.00000
     19     -20.8991      2.00000
     20     -20.7931      2.00000
     21     -20.7718      2.00000
     22     -20.7569      2.00000
     23     -20.6592      2.00000
     24     -20.5759      2.00000
     25     -20.5500      2.00000
     26     -20.5174      2.00000
     27     -20.4488      2.00000
     28     -20.3985      2.00000
     29     -20.3416      2.00000
     30     -20.3101      2.00000
     31     -20.2762      2.00000
     32     -20.2277      2.00000
     33     -20.2189      2.00000
     34     -20.1627      2.00000
     35     -20.1423      2.00000
     36     -20.0880      2.00000
     37     -20.0396      2.00000
     38     -20.0176      2.00000
     39     -20.0088      2.00000
     40     -19.9988      2.00000
     41     -19.9901      2.00000
     42     -19.9876      2.00000
     43     -19.9610      2.00000
     44     -19.9350      2.00000
     45     -19.8698      2.00000
     46     -19.8547      2.00000
     47     -19.8380      2.00000
     48     -19.7953      2.00000
     49     -19.7803      2.00000
     50     -19.7627      2.00000
     51     -19.7578      2.00000
     52     -19.7178      2.00000
     53     -19.7058      2.00000
     54     -19.7005      2.00000
     55     -19.6884      2.00000
     56     -19.6770      2.00000
     57     -19.6659      2.00000
     58     -19.6624      2.00000
     59     -19.6452      2.00000
     60     -19.6409      2.00000
     61     -19.6341      2.00000
     62     -19.6240      2.00000
     63     -19.6198      2.00000
     64     -19.6090      2.00000
     65     -19.6032      2.00000
     66     -19.5899      2.00000
     67     -19.5882      2.00000
     68     -19.5838      2.00000
     69     -19.5764      2.00000
     70     -19.4234      2.00000
     71     -11.1714      2.00000
     72     -11.0229      2.00000
     73     -10.9681      2.00000
     74     -10.9315      2.00000
     75     -10.9020      2.00000
     76     -10.7402      2.00000
     77     -10.6957      2.00000
     78     -10.6500      2.00000
     79     -10.6063      2.00000
     80     -10.5458      2.00000
     81     -10.3523      2.00000
     82     -10.2411      2.00000
     83     -10.1999      2.00000
     84     -10.1611      2.00000
     85      -9.8193      2.00000
     86      -9.7933      2.00000
     87      -9.7410      2.00000
     88      -9.5846      2.00000
     89      -9.3723      2.00000
     90      -9.2886      2.00000
     91      -9.2564      2.00000
     92      -9.1271      2.00000
     93      -9.0435      2.00000
     94      -8.9621      2.00000
     95      -8.9213      2.00000
     96      -8.8441      2.00000
     97      -8.7527      2.00000
     98      -8.6516      2.00000
     99      -8.6217      2.00000
    100      -8.6137      2.00000
    101      -8.5682      2.00000
    102      -8.4724      2.00000
    103      -8.4344      2.00000
    104      -8.4073      2.00000
    105      -8.3640      2.00000
    106      -8.3190      2.00000
    107      -8.2859      2.00000
    108      -8.2839      2.00000
    109      -8.2372      2.00000
    110      -8.1098      2.00000
    111      -8.0227      2.00000
    112      -7.9620      2.00000
    113      -7.8950      2.00000
    114      -7.8895      2.00000
    115      -7.7739      2.00000
    116      -7.7545      2.00000
    117      -7.7431      2.00000
    118      -7.7322      2.00000
    119      -7.7181      2.00000
    120      -7.6838      2.00000
    121      -7.6585      2.00000
    122      -7.6443      2.00000
    123      -7.6131      2.00000
    124      -7.5986      2.00000
    125      -7.5467      2.00000
    126      -7.5317      2.00000
    127      -7.5128      2.00000
    128      -7.5016      2.00000
    129      -7.4855      2.00000
    130      -7.4626      2.00000
    131      -7.4556      2.00000
    132      -7.4085      2.00000
    133      -7.3895      2.00000
    134      -7.3482      2.00000
    135      -7.3324      2.00000
    136      -7.2925      2.00000
    137      -7.2746      2.00000
    138      -7.2455      2.00000
    139      -6.9663      2.00000
    140      -6.8780      2.00000
    141      -6.7475      2.00000
    142      -6.4180      2.00000
    143      -5.9507      2.00000
    144      -5.8514      2.00000
    145      -5.6640      2.00000
    146      -5.6415      2.00000
    147      -5.5548      2.00000
    148      -5.5419      2.00000
    149      -5.5351      2.00000
    150      -5.4599      2.00000
    151      -5.4455      2.00000
    152      -5.3847      2.00000
    153      -5.3755      2.00000
    154      -5.3358      2.00000
    155      -5.3160      2.00000
    156      -5.2824      2.00000
    157      -5.2680      2.00000
    158      -5.2465      2.00000
    159      -5.2103      2.00000
    160      -5.2001      2.00000
    161      -5.1643      2.00000
    162      -5.1372      2.00000
    163      -5.1207      2.00000
    164      -5.1082      2.00000
    165      -5.0800      2.00000
    166      -5.0575      2.00000
    167      -5.0517      2.00000
    168      -5.0026      2.00000
    169      -4.9946      2.00000
    170      -4.9717      2.00000
    171      -4.9598      2.00000
    172      -4.9229      2.00000
    173      -4.8928      2.00000
    174      -4.8592      2.00000
    175      -4.8312      2.00000
    176      -4.8183      2.00000
    177      -4.7626      2.00000
    178      -4.7555      2.00000
    179      -4.7430      2.00000
    180      -4.7173      2.00000
    181      -4.6874      2.00000
    182      -4.6752      2.00000
    183      -4.6689      2.00000
    184      -4.6457      2.00000
    185      -4.6347      2.00000
    186      -4.6129      2.00000
    187      -4.5910      2.00000
    188      -4.5807      2.00000
    189      -4.5402      2.00000
    190      -4.5077      2.00000
    191      -4.4982      2.00000
    192      -4.4638      2.00000
    193      -4.4292      2.00000
    194      -4.4081      2.00000
    195      -4.3797      2.00000
    196      -4.3259      2.00000
    197      -4.3049      2.00000
    198      -4.2735      2.00000
    199      -4.2584      2.00000
    200      -4.1996      2.00000
    201      -4.1741      2.00000
    202      -4.1693      2.00000
    203      -4.1496      2.00000
    204      -4.1308      2.00000
    205      -4.1095      2.00000
    206      -4.1014      2.00000
    207      -4.0861      2.00000
    208      -4.0557      2.00000
    209      -4.0477      2.00000
    210      -4.0104      2.00000
    211      -3.9985      2.00000
    212      -3.9834      2.00000
    213      -3.9480      2.00000
    214      -3.9241      2.00000
    215      -3.9021      2.00000
    216      -3.8888      2.00000
    217      -3.8680      2.00000
    218      -3.8526      2.00000
    219      -3.8162      2.00000
    220      -3.8078      2.00000
    221      -3.7818      2.00000
    222      -3.7571      2.00000
    223      -3.7430      2.00000
    224      -3.7352      2.00000
    225      -3.7296      2.00000
    226      -3.6872      2.00000
    227      -3.6826      2.00000
    228      -3.6771      2.00000
    229      -3.6589      2.00000
    230      -3.6445      2.00000
    231      -3.6202      2.00000
    232      -3.5872      2.00000
    233      -3.5594      2.00000
    234      -3.5147      2.00000
    235      -3.4812      2.00000
    236      -3.4553      2.00000
    237      -3.4309      2.00000
    238      -3.4206      2.00000
    239      -3.3803      2.00000
    240      -3.3548      2.00000
    241      -3.3296      2.00000
    242      -3.2999      2.00000
    243      -3.2697      2.00000
    244      -3.2672      2.00000
    245      -3.2632      2.00000
    246      -3.1817      2.00000
    247      -3.1659      2.00000
    248      -3.1506      2.00000
    249      -3.1403      2.00000
    250      -3.1312      2.00000
    251      -3.0973      2.00000
    252      -3.0647      2.00000
    253      -3.0424      2.00000
    254      -3.0214      2.00000
    255      -2.9919      2.00001
    256      -2.9887      2.00001
    257      -2.9711      2.00002
    258      -2.9632      2.00003
    259      -2.9369      2.00006
    260      -2.9325      2.00007
    261      -2.8989      2.00018
    262      -2.8887      2.00023
    263      -2.8645      2.00045
    264      -2.8473      2.00070
    265      -2.8282      2.00112
    266      -2.8118      2.00165
    267      -2.7682      2.00430
    268      -2.7402      2.00748
    269      -2.7166      2.01149
    270      -2.6969      2.01599
    271      -2.6262      2.04188
    272      -2.5697      2.06602
    273      -2.5590      2.06892
    274      -2.5403      2.07090
    275      -2.5342      2.07043
    276      -2.5228      2.06772
    277      -2.4872      2.03853
    278      -2.4783      2.02503
    279      -2.4546      1.97388
    280      -2.4247      1.87331
    281       3.3836      0.00000
    282       3.6108      0.00000
    283       3.9126      0.00000
    284       3.9930      0.00000
    285       4.0232      0.00000
    286       4.0554      0.00000
    287       4.1549      0.00000
    288       4.2555      0.00000
    289       4.5172      0.00000
    290       4.6006      0.00000
    291       4.7141      0.00000
    292       4.7635      0.00000
    293       4.9202      0.00000
    294       5.0377      0.00000
    295       5.2251      0.00000
    296       5.2805      0.00000
    297       5.3219      0.00000
    298       5.4075      0.00000
    299       5.4411      0.00000
    300       5.5415      0.00000
    301       5.6321      0.00000
    302       5.7177      0.00000
    303       5.8636      0.00000
    304       5.9941      0.00000
    305       6.0658      0.00000
    306       6.1246      0.00000
    307       6.1731      0.00000
    308       6.2198      0.00000
    309       6.2695      0.00000
    310       6.3031      0.00000
    311       6.3535      0.00000
    312       6.4120      0.00000
    313       6.4382      0.00000
    314       6.4671      0.00000
    315       6.5048      0.00000
    316       6.5454      0.00000
    317       6.5776      0.00000
    318       6.6240      0.00000
    319       6.6455      0.00000
    320       6.6664      0.00000
    321       6.6918      0.00000
    322       6.7475      0.00000
    323       6.7712      0.00000
    324       6.8059      0.00000
    325       6.8384      0.00000
    326       6.8751      0.00000
    327       6.8850      0.00000
    328       6.9073      0.00000
    329       6.9313      0.00000
    330       6.9498      0.00000
    331       6.9766      0.00000
    332       7.0006      0.00000
    333       7.0109      0.00000
    334       7.0302      0.00000
    335       7.0418      0.00000
    336       7.0662      0.00000
    337       7.1161      0.00000
    338       7.1239      0.00000
    339       7.1528      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 19.185  26.771  -0.002  -0.000  -0.001  -0.003  -0.000  -0.002
 26.771  37.362  -0.002  -0.000  -0.001  -0.004  -0.000  -0.002
 -0.002  -0.002   4.279  -0.000   0.000   7.981  -0.000   0.000
 -0.000  -0.000  -0.000   4.279  -0.000  -0.000   7.981  -0.000
 -0.001  -0.001   0.000  -0.000   4.279   0.000  -0.000   7.981
 -0.003  -0.004   7.981  -0.000   0.000  14.894  -0.001   0.000
 -0.000  -0.000  -0.000   7.981  -0.000  -0.001  14.893  -0.001
 -0.002  -0.002   0.000  -0.000   7.981   0.000  -0.001  14.893
 total augmentation occupancy for first ion, spin component:           1
 13.351  -7.074   0.203   0.025   0.073  -0.083  -0.011  -0.032
 -7.074   3.879  -0.121  -0.017  -0.042   0.048   0.007   0.019
  0.203  -0.121   5.979   0.057  -0.116  -1.969  -0.015   0.044
  0.025  -0.017   0.057   6.436   0.020  -0.015  -2.145  -0.008
  0.073  -0.042  -0.116   0.020   5.969   0.044  -0.008  -1.961
 -0.083   0.048  -1.969  -0.015   0.044   0.668   0.005  -0.017
 -0.011   0.007  -0.015  -2.145  -0.008   0.005   0.735   0.003
 -0.032   0.019   0.044  -0.008  -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   57499.89791 57550.69696-68971.73064     0.19386   287.08112  -176.15025
  Hartree 67620.71817 67298.97301-56832.19559    26.14289   288.90692   -61.18246
  E(xc)   -2611.12044 -2609.24509 -2610.81587     0.82863    -0.11710    -0.39781
  Local  ************************117914.20836    -2.63435  -580.32299   194.76534
  n-local  -803.53234  -794.64124  -778.83196    -9.36856    -1.44314    -3.67003
  augment   337.22374   330.99715   328.71962    -0.34356     0.44311     2.99625
  Kinetic 10562.27297 10462.74367 10425.21000    -7.25320     5.37570    44.99578
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -16.2989097    -25.1731921    -41.8388723      7.5656978     -0.0763840      1.3568053
  in kB      -11.7391534    -18.1307811    -30.1340978      5.4491306     -0.0550149      0.9772277
  external PRESSURE =     -20.0013441 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
 -----------------------------------------------------------------------------------------------
   0.434E+01 0.106E+02 0.733E+02   -.393E+01 -.984E+01 -.733E+02   -.436E+00 -.691E+00 0.942E-02   0.275E-03 -.162E-03 -.143E-03
   0.227E+01 0.768E+01 0.231E+03   -.242E+01 -.745E+01 -.231E+03   0.743E-01 -.274E+00 -.377E+00   0.352E-03 -.360E-04 -.112E-03
   0.393E+02 0.554E+02 -.455E+03   -.392E+02 -.565E+02 0.456E+03   -.787E-01 0.104E+01 -.299E+00   0.252E-03 -.363E-03 0.140E-02
   0.214E+01 -.920E+01 0.508E+03   -.250E+01 0.119E+02 -.509E+03   0.330E+00 -.269E+01 0.137E+01   0.269E-03 -.276E-03 0.358E-04
   0.156E+02 -.137E+01 -.760E+02   -.131E+02 0.212E+01 0.763E+02   -.254E+01 -.448E+00 -.893E+00   -.434E-03 -.243E-03 -.925E-04
   0.818E+01 0.271E+00 0.375E+03   -.797E+01 -.107E+00 -.375E+03   -.197E+00 -.156E+00 0.190E+00   0.129E-03 -.150E-03 0.331E-03
   -.103E+02 0.377E+01 -.218E+03   0.446E+01 -.129E+01 0.219E+03   0.587E+01 -.270E+01 -.142E+01   0.101E-02 0.822E-03 0.811E-03
   -.144E-01 0.506E+00 0.749E+02   0.788E-02 -.552E+00 -.749E+02   -.387E-01 -.857E-01 0.892E-01   0.426E-03 0.284E-03 -.265E-03
   -.305E+00 0.577E+01 0.228E+03   0.275E+00 -.540E+01 -.228E+03   0.554E-01 -.363E+00 -.288E+00   0.316E-03 0.335E-04 -.481E-04
   0.246E+02 -.533E+02 -.449E+03   -.253E+02 0.539E+02 0.450E+03   0.838E+00 -.728E+00 -.111E+00   0.514E-03 0.196E-03 0.175E-02
   0.298E+01 -.144E+02 0.510E+03   -.320E+01 0.170E+02 -.511E+03   0.239E+00 -.259E+01 0.153E+01   0.398E-03 0.145E-03 -.101E-03
   0.115E+02 0.242E+01 -.101E+03   -.109E+02 -.271E+01 0.100E+03   -.404E+00 0.200E+00 0.572E+00   -.510E-04 0.116E-04 0.364E-03
   0.664E+01 -.219E+01 0.374E+03   -.656E+01 0.218E+01 -.374E+03   -.909E-01 -.263E-01 0.257E+00   0.125E-03 0.169E-03 0.212E-03
   0.294E+01 0.122E+02 -.271E+03   -.189E+01 -.120E+02 0.272E+03   -.104E+01 0.242E+00 -.977E+00   0.296E-03 -.497E-03 0.464E-03
   -.354E+01 -.189E+01 0.808E+02   0.367E+01 0.137E+01 -.813E+02   -.557E-01 0.424E+00 0.250E+00   -.266E-03 -.767E-04 0.413E-04
   -.641E+01 0.633E+01 0.227E+03   0.643E+01 -.601E+01 -.227E+03   0.644E-01 -.322E+00 0.171E+00   -.384E-03 0.549E-04 0.113E-03
   -.446E+02 0.923E+02 -.485E+03   0.417E+02 -.882E+02 0.483E+03   0.287E+01 -.413E+01 0.227E+01   -.190E-03 0.133E-03 0.704E-03
   -.575E+01 -.439E+01 0.511E+03   0.531E+01 0.720E+01 -.513E+03   0.452E+00 -.279E+01 0.152E+01   -.148E-03 -.372E-03 0.449E-03
   0.164E+01 -.161E+02 -.661E+02   -.220E+01 0.174E+02 0.656E+02   0.383E+00 -.349E+00 0.177E+00   0.185E-03 0.257E-04 0.114E-03
   -.124E+01 0.625E+00 0.381E+03   0.129E+01 -.682E+00 -.380E+03   -.121E-01 0.544E-01 -.448E+00   -.151E-03 -.188E-03 0.739E-04
   -.706E+01 -.217E+02 -.225E+03   0.990E+01 0.217E+02 0.223E+03   -.285E+01 0.183E-01 0.138E+01   -.481E-03 0.798E-04 0.790E-03
   -.292E+01 -.825E+01 0.748E+02   0.277E+01 0.731E+01 -.744E+02   0.110E+00 0.877E+00 -.223E+00   -.315E-03 0.124E-03 0.133E-03
   -.133E-01 0.456E+01 0.233E+03   0.307E+00 -.435E+01 -.233E+03   -.295E+00 -.179E+00 0.188E+00   -.277E-03 -.421E-04 0.200E-03
   -.215E+02 -.781E+02 -.456E+03   0.184E+02 0.796E+02 0.461E+03   0.286E+01 -.152E+01 -.527E+01   -.428E-03 -.524E-03 0.896E-03
   -.651E+01 -.670E+01 0.512E+03   0.592E+01 0.950E+01 -.514E+03   0.585E+00 -.278E+01 0.154E+01   -.332E-03 0.201E-03 0.151E-03
   -.436E+01 0.254E+01 -.104E+03   0.327E+01 -.406E+01 0.102E+03   0.151E+01 0.850E+00 0.254E+01   0.103E-03 0.421E-05 0.850E-04
   -.263E+01 -.647E+01 0.385E+03   0.243E+01 0.607E+01 -.385E+03   0.212E+00 0.383E+00 -.209E+00   -.152E-03 0.234E-03 0.126E-04
   -.256E+02 0.206E+02 -.281E+03   0.225E+02 -.205E+02 0.280E+03   0.310E+01 0.475E-01 0.994E+00   -.346E-03 -.881E-04 0.564E-03
   -.333E+02 0.246E+02 -.543E+03   0.369E+02 -.243E+02 0.540E+03   -.361E+01 -.364E+00 0.268E+01   -.363E-03 0.383E-03 0.113E-02
   -.280E+01 0.631E+02 -.568E+03   0.246E+00 -.623E+02 0.565E+03   0.252E+01 -.621E+00 0.333E+01   0.322E-03 0.414E-03 0.119E-02
   0.312E+02 -.194E+02 -.554E+03   -.266E+02 0.189E+02 0.557E+03   -.448E+01 0.551E+00 -.330E+01   0.128E-03 0.253E-03 0.929E-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   0.392E-03 0.597E-04 -.598E-03
   0.514E+02 -.265E+02 -.115E+03   -.618E+02 0.387E+02 0.128E+03   0.102E+02 -.122E+02 -.128E+02   -.151E-03 -.202E-03 0.176E-03
   0.108E+03 0.536E+01 0.458E+03   -.132E+03 -.709E+01 -.457E+03   0.240E+02 0.177E+01 -.453E+00   0.664E-03 -.219E-03 -.185E-04
   0.776E+02 0.969E+02 -.344E+03   -.847E+02 -.107E+03 0.325E+03   0.704E+01 0.102E+02 0.189E+02   0.674E-03 -.183E-03 0.969E-03
   -.383E+02 0.794E+02 0.863E+03   0.317E+02 -.108E+03 -.848E+03   0.656E+01 0.291E+02 -.147E+02   0.274E-03 -.440E-03 -.182E-03
   -.632E+02 -.287E+02 0.691E+02   0.816E+02 0.382E+02 -.781E+02   -.185E+02 -.954E+01 0.898E+01   0.365E-03 -.471E-03 -.470E-03
   -.857E+02 0.662E+01 0.448E+03   0.107E+03 -.920E+01 -.447E+03   -.212E+02 0.247E+01 -.258E+00   0.962E-04 -.131E-03 0.288E-03
   0.107E+02 -.236E+02 -.634E+03   -.280E+00 0.105E+02 0.653E+03   -.104E+02 0.131E+02 -.190E+02   0.659E-03 0.138E-02 0.245E-02
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 -----------------------------------------------------------------------------------------------
   -.950E+02 -.806E+02 0.487E+02   0.568E-13 0.341E-12 0.350E-11   0.951E+02 0.806E+02 -.487E+02   0.159E-02 0.843E-03 0.463E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.19571      1.27654      9.04834        -0.034351      0.051782      0.014971
      3.58959      1.21708      7.20073        -0.068363     -0.050677      0.027996
      2.96246      0.87661     14.27943         0.020190     -0.114960     -0.053950
      0.92656      3.88259      3.51145        -0.026790     -0.002293      0.085836
      0.85831      3.73111     10.84176        -0.100066      0.303513     -0.570368
      3.37277      3.62283      5.36114         0.017222      0.008120      0.072400
      3.33302      3.42544     12.59558        -0.018247     -0.218892     -0.171877
      1.20356      6.15965      8.95365        -0.045169     -0.131758      0.095281
      3.64701      6.09212      7.18926         0.025671      0.014136      0.109826
      3.09037      5.82420     14.38942         0.139451     -0.082093      0.831839
      1.05408      8.74028      3.43899         0.013809      0.001786      0.094766
      0.80825      8.54511     10.86511         0.248075     -0.088288     -0.096194
      3.45220      8.50379      5.35799        -0.002212     -0.042064      0.092151
      3.31614      8.19244     12.62645         0.014982      0.393928     -0.211694
      6.03615      1.69686      9.06506         0.066902     -0.091174     -0.231991
      8.42030      0.97298      7.22532         0.080611      0.001719     -0.002861
      7.90940      1.19833     14.45690        -0.031775     -0.019789      0.059156
      5.76205      3.60490      3.48479         0.012053      0.021323      0.081722
      5.79472      4.14746     10.80471        -0.178282      0.865456     -0.275549
      8.20043      3.39586      5.38124         0.034271     -0.002051      0.099740
      8.11459      3.44708     12.56220        -0.019062      0.014713     -0.052375
      6.10805      6.62384      9.02796        -0.047732     -0.068867      0.097385
      8.48264      5.90085      7.15209        -0.001864      0.031216      0.084560
      7.92088      6.40387     15.29970        -0.275820      0.039862      0.175829
      5.83325      8.48218      3.46283         0.000482      0.015240      0.088265
      5.69748      9.02149     10.85720         0.413809     -0.673979      0.603172
      8.29882      8.29484      5.30974         0.011512     -0.013917      0.130217
      8.14108      8.33572     12.77722        -0.053358      0.213116     -0.093063
      9.39320      3.78499     15.24409         0.004097     -0.097927     -0.036695
      5.27975      2.16053     15.28892        -0.031777      0.145461      0.135435
      5.92081      4.82522     16.88125         0.072141      0.115426     -0.000849
      0.64439      0.17696      2.42622        -0.010564     -0.009104     -0.033433
      0.74100      0.30869     10.27768        -0.117131     -0.007196     -0.057211
      2.88448      2.37469      6.29324        -0.004063      0.041680     -0.021441
      2.97431      1.84864     12.96300        -0.011604      0.116757     -0.121015
      1.45151      2.64674      2.52576         0.006344      0.007161     -0.042704
      1.46876      2.72366      9.72716        -0.030768     -0.081805     -0.022381
      4.02164      4.79926      6.28100         0.010200     -0.108614     -0.059188
      3.46002      4.30977     13.95924        -0.062895     -0.005862     -0.097592
      4.47974      3.03892      4.31776         0.055953     -0.021708     -0.051183
      4.31661      3.68215     11.26569        -0.535106     -0.628403      1.396434
      2.11706      4.27240      4.55941        -0.071281      0.018740     -0.054722
      1.87875      3.96148     12.05196         0.015689      0.013871      0.027203
      2.55190      0.71329      8.35220         0.040237     -0.000681     -0.026792
      1.47505      0.72004     14.92176        -0.128887      0.031103      0.090045
      0.08341      1.43866      7.87971        -0.023911      0.023023     -0.034820
      8.72815      2.25777     15.41805         0.068673      0.043809      0.024550
      0.44175      5.09899      2.57529         0.004913     -0.002231     -0.019958
      0.63773      5.16482     10.10864        -0.228410      0.106799     -0.317866
      2.95125      7.26048      6.28911        -0.022887      0.083237     -0.068171
      3.65587      6.71585     13.15673         0.012865     -0.006213     -0.311997
      1.56248      7.45987      2.50371         0.002393     -0.013298     -0.034876
      1.35048      7.61258      9.66019        -0.036774      0.085907      0.045000
      4.05657      9.69745      6.29069         0.017948     -0.062975     -0.043438
      3.63448      9.20491     13.86178        -0.003161     -0.051796     -0.053148
      4.59099      7.91576      4.35308         0.061548      0.007763     -0.043987
      4.23281      8.50859     11.33557         0.301735      0.165482     -0.334391
      2.22236      9.13945      4.50719        -0.068593      0.020481     -0.056613
      1.76818      8.44328     12.17650         0.068767     -0.010991      0.081283
      2.64685      5.65476      8.40204         0.025103      0.021298     -0.052339
      0.22681      6.28753      7.66557         0.004955      0.042565     -0.051337
      9.01402      5.27297     15.88761         0.164851      0.060706      0.073000
      5.38392      9.65427      2.45359         0.028376     -0.019170     -0.029274
      5.55520      0.81078     10.34841         0.084264     -0.054255      0.255837
      7.91224      1.92803      6.01403        -0.025091      0.064247     -0.028903
      7.61729      1.95412     13.02878        -0.030283      0.050185     -0.039846
      6.28554      2.33641      2.54176        -0.006917     -0.006182     -0.034370
      6.36658      3.19261      9.61539         0.060978     -0.042392      0.203872
      8.51294      4.36385      6.64820        -0.008148     -0.107838     -0.088865
      8.92999      4.18867     13.73185         0.016741      0.004283      0.005245
      9.44878      3.23774      4.36018         0.094343     -0.016786     -0.078787
      9.16950      3.21020     11.41731         1.149770     -0.296217     -1.777477
      6.92645      3.97821      4.56292        -0.072632      0.021800     -0.052313
      6.82780      4.26035     12.05903         0.018216     -0.009955     -0.002869
      7.34095      0.97883      8.43504        -0.106681      0.032877      0.071894
      6.49738      1.00714     15.28785        -0.028035      0.014111      0.018972
      4.89956      1.84076      7.92183         0.042590      0.016533      0.057025
      3.83931      1.44801     15.53771         0.028191      0.060422      0.044710
      5.34721      4.79373      2.48188         0.013730      0.008957     -0.047875
      5.67529      5.67096     10.26805        -0.184745      0.028408     -0.306827
      7.99725      6.80777      5.89551        -0.020044      0.074064     -0.068247
      8.03919      6.99986     13.74724        -0.026723     -0.089033      0.104347
      6.32564      7.19929      2.52386         0.009187      0.001198     -0.031449
      6.26555      8.12359      9.63228        -0.012230      0.118853     -0.050990
      8.61515      9.23336      6.60173         0.003833     -0.075668     -0.063738
      8.61202      9.53746     13.91579        -0.070278     -0.035586      0.033618
      9.54610      8.16156      4.28925         0.095246     -0.005692     -0.075050
      9.07397      8.10290     11.39116        -0.883776      0.213287      1.933249
      7.02883      8.89158      4.49465        -0.087267      0.052473     -0.078252
      6.70564      8.84921     12.17222        -0.025684     -0.009751     -0.034344
      7.51065      6.08997      8.43386        -0.007625     -0.014540     -0.021651
      6.48236      5.65748     15.55823         0.185478     -0.044665      0.060318
      5.01577      6.66898      7.83504        -0.029429      0.015805     -0.076576
      3.92025      6.00184     15.79876        -0.249752     -0.124619     -0.687088
      5.38217      3.36822     16.35990         0.116554     -0.166883     -0.002733
      5.28756      2.68946     13.72335        -0.019765      0.031488      0.063556
      8.10392      7.62027     16.39096         0.076038      0.094431     -0.048528
      1.17703      3.56714     15.75235        -0.044697     -0.018258     -0.025466
      1.55201      6.32583     14.60543        -0.121648      0.023433     -0.089204
      7.16719      4.39769     17.90628         0.048384     -0.003545     -0.149760
      4.91808      5.65936     17.92055         0.077472     -0.145350     -0.060652
      0.95210      1.12076      2.52247        -0.001276     -0.004255      0.005211
      1.89314      2.93082      1.70904         0.006590     -0.012061      0.018913
      0.88183      5.99330      2.57623        -0.000928     -0.008100      0.010641
      1.99364      7.70856      1.66965         0.000874     -0.009603      0.034320
      5.71907      0.84666      2.54068         0.000849     -0.013578     -0.012569
      6.66177      2.60193      1.68657         0.001332     -0.006243      0.023675
      5.72170      5.71592      2.54705         0.005257     -0.006844      0.007870
      6.71525      7.45201      1.67072         0.007396     -0.012546      0.030490
      5.97589      2.24559     13.17804        -0.017501      0.009282     -0.004291
      0.79486      0.16487     14.49408        -0.035132     -0.022583     -0.023983
      7.49751      8.37564     16.29154         0.066900     -0.032633      0.049956
      1.43137      2.61828     15.77672        -0.027571      0.104238     -0.003276
      1.06368      6.01229     15.39024         0.018383      0.010066     -0.025617
      7.88889      5.04334     17.98293         0.078167     -0.023220     -0.007544
      5.21945      5.58366     18.83839         0.131597     -0.082592      0.143799
      3.60269      6.52477     16.54705        -0.069433      0.052623      0.040903
 -----------------------------------------------------------------------------------
    total drift:                                0.041115     -0.029001      0.075922


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -846.4478446541 eV

  energy  without entropy=     -846.5937612966  energy(sigma->0) =     -846.49648353
 


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




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



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        0.632   0.991   0.508   2.131
    4        0.627   0.982   0.504   2.113
    5        0.623   0.994   0.528   2.145
    6        0.619   0.975   0.509   2.103
    7        0.606   0.926   0.471   2.003
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.631   0.992   0.507   2.130
   11        0.627   0.983   0.505   2.115
   12        0.620   0.983   0.518   2.122
   13        0.619   0.974   0.508   2.102
   14        0.627   0.998   0.527   2.152
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.620   0.950   0.474   2.043
   18        0.629   0.982   0.501   2.112
   19        0.623   0.988   0.519   2.130
   20        0.617   0.981   0.520   2.118
   21        0.637   1.033   0.559   2.228
   22        0.619   0.988   0.526   2.133
   23        0.621   0.988   0.524   2.133
   24        0.617   0.932   0.457   2.007
   25        0.629   0.983   0.501   2.112
   26        0.615   0.964   0.501   2.080
   27        0.617   0.981   0.519   2.116
   28        0.598   0.887   0.428   1.914
   29        0.622   0.954   0.472   2.049
   30        0.623   0.966   0.487   2.076
   31        0.615   0.929   0.454   1.998
   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   2.975   0.006   4.217
   36        1.238   2.972   0.010   4.220
   37        1.234   3.000   0.006   4.239
   38        1.232   2.996   0.005   4.234
   39        1.238   3.000   0.006   4.244
   40        1.235   2.990   0.006   4.230
   41        1.235   2.975   0.005   4.215
   42        1.234   2.991   0.005   4.230
   43        1.237   3.002   0.006   4.245
   44        1.235   2.992   0.006   4.232
   45        1.239   2.973   0.010   4.222
   46        1.230   3.006   0.005   4.241
   47        1.236   2.961   0.006   4.203
   48        1.239   2.972   0.009   4.220
   49        1.232   2.998   0.005   4.236
   50        1.234   2.989   0.006   4.229
   51        1.239   2.998   0.007   4.244
   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   2.986   0.007   4.234
   56        1.235   2.990   0.006   4.231
   57        1.232   3.004   0.005   4.242
   58        1.234   2.992   0.005   4.231
   59        1.233   2.996   0.005   4.234
   60        1.235   2.990   0.006   4.231
   61        1.233   3.001   0.005   4.240
   62        1.241   2.956   0.006   4.202
   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   2.990   0.007   4.239
   67        1.238   2.973   0.010   4.221
   68        1.236   2.988   0.006   4.231
   69        1.233   3.002   0.005   4.240
   70        1.242   2.998   0.007   4.246
   71        1.230   3.005   0.005   4.240
   72        1.233   3.022   0.006   4.260
   73        1.233   2.995   0.005   4.233
   74        1.238   2.998   0.006   4.242
   75        1.231   3.006   0.005   4.242
   76        1.240   2.951   0.007   4.198
   77        1.231   3.006   0.005   4.241
   78        1.243   2.974   0.007   4.225
   79        1.238   2.974   0.009   4.221
   80        1.234   3.002   0.005   4.241
   81        1.235   2.995   0.006   4.235
   82        1.228   2.965   0.004   4.198
   83        1.238   2.972   0.010   4.220
   84        1.233   2.999   0.006   4.238
   85        1.232   3.000   0.005   4.237
   86        1.233   2.946   0.005   4.184
   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   2.979   0.004   4.212
   91        1.231   3.009   0.005   4.245
   92        1.240   2.966   0.006   4.212
   93        1.230   3.008   0.005   4.243
   94        1.241   2.977   0.010   4.228
   95        1.228   2.997   0.004   4.229
   96        1.246   2.978   0.011   4.235
   97        1.244   2.952   0.011   4.207
   98        1.246   2.954   0.011   4.211
   99        1.243   2.965   0.010   4.218
  100        1.246   2.946   0.011   4.202
  101        1.249   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        0.147   0.006   0.000   0.154
  111        0.148   0.006   0.000   0.154
  112        0.152   0.006   0.000   0.158
  113        0.147   0.006   0.000   0.153
  114        0.150   0.006   0.000   0.156
  115        0.153   0.006   0.000   0.160
  116        0.156   0.006   0.000   0.162
  117        0.152   0.006   0.000   0.159
--------------------------------------------------
tot         108.13  239.27   16.09  363.50
 

 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):     1057.816
                            User time (sec):      843.928
                          System time (sec):      213.889
                         Elapsed time (sec):     1057.996
  
                   Maximum memory used (kb):      952432.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       329546
                          Major page faults:            0
                 Voluntary context switches:        24895